REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2j3m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQSKMLIPT LXXXXXXXEV LSHQILLRAG YIRQVAAGIY SYLPLANRVL DATA SEQUENCE EKLKTIMREE FEKIDAVEML MPALLPAELW KESGRYETYG PNLYRLKDRN DATA SEQUENCE DRDYILGPTH EETFTELIRD EINSYKRLPL NLYQIQTKYR DEKRSRSGLL DATA SEQUENCE RGREFIMKDG YSFHADEASL DQSYRDYEKA YSRIFERCGL EFRAIIGDGG DATA SEQUENCE XXXXKDSKEF MAISEIGEDT ICYSTESDYA ANLEMATSLY TPKKSHETQL DATA SEQUENCE DLEKIATPEV GTIAEVANFF EVEPQRIIKS VLFIADEEPV MVLVRGDHDV DATA SEQUENCE NDVKLKNFLG ADFLDEATEE DARRVLGAGF GSIGPVNVSE DVKIYADLAV DATA SEQUENCE QDLANAIVGA NEDGYHLTNV NPDRDFQPIS YEDLRFVQEG DPSPDGNGVL DATA SEQUENCE AFTKGIEIGH IFKLGTRYSD AMGATVLDEN GREKSVIMGC YGIGVSRLLS DATA SEQUENCE AIVEQNADER GINWPTGIAP FDLHVVQMNV KDEYQTKLSQ EVEAMMTEAG DATA SEQUENCE YEVLVDDRNE RAGVKFADAD LIGCPIRITV GKKAVDGVVE VKIKRTGEML DATA SEQUENCE EVRKEELEST LSILM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.239 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.663 32.600 0.106 0.000 1.302 2 K N 2.225 122.591 120.400 -0.056 0.000 2.339 2 K HA 0.238 4.562 4.320 0.007 0.000 0.286 2 K C 0.677 177.232 176.600 -0.076 0.000 1.050 2 K CA -0.108 56.141 56.287 -0.064 0.000 0.956 2 K CB 0.808 33.288 32.500 -0.034 0.000 0.990 2 K HN 0.704 nan 8.250 nan 0.000 0.475 3 Q N 1.989 121.729 119.800 -0.101 0.000 2.291 3 Q HA -0.155 4.190 4.340 0.007 0.000 0.205 3 Q C 1.437 177.411 176.000 -0.043 0.000 0.970 3 Q CA 1.664 57.412 55.803 -0.092 0.000 0.876 3 Q CB 0.190 28.882 28.738 -0.076 0.000 0.935 3 Q HN 0.748 nan 8.270 nan 0.000 0.455 4 S N -0.750 114.929 115.700 -0.034 0.000 2.474 4 S HA -0.058 4.416 4.470 0.007 0.000 0.235 4 S C 1.502 176.094 174.600 -0.014 0.000 0.997 4 S CA 0.787 58.975 58.200 -0.021 0.000 0.949 4 S CB 0.078 63.266 63.200 -0.021 0.000 0.766 4 S HN 0.175 nan 8.310 nan 0.000 0.517 5 K N 0.253 120.644 120.400 -0.014 0.000 2.367 5 K HA 0.416 4.741 4.320 0.007 0.000 0.194 5 K C 0.216 176.818 176.600 0.003 0.000 1.027 5 K CA 0.168 56.453 56.287 -0.004 0.000 1.075 5 K CB 0.156 32.655 32.500 -0.001 0.000 0.845 5 K HN 0.468 nan 8.250 nan 0.000 0.529 6 M N 1.003 120.602 119.600 -0.001 0.000 2.300 6 M HA 0.243 4.727 4.480 0.007 0.000 0.348 6 M C -0.841 175.462 176.300 0.005 0.000 1.151 6 M CA -1.223 54.081 55.300 0.008 0.000 1.046 6 M CB 1.569 34.175 32.600 0.011 0.000 1.647 6 M HN -0.126 nan 8.290 nan 0.000 0.451 7 L N 5.654 126.883 121.223 0.010 0.000 2.342 7 L HA 0.394 4.738 4.340 0.007 0.000 0.285 7 L C -1.172 175.702 176.870 0.006 0.000 1.095 7 L CA 0.718 55.564 54.840 0.011 0.000 0.843 7 L CB -0.258 41.812 42.059 0.017 0.000 1.201 7 L HN 0.592 nan 8.230 nan 0.000 0.445 8 I N 7.905 128.478 120.570 0.005 0.000 2.698 8 I HA 0.284 4.458 4.170 0.007 0.000 0.276 8 I C -2.037 174.094 176.117 0.024 0.000 1.166 8 I CA -1.249 60.053 61.300 0.003 0.000 1.101 8 I CB 1.290 39.285 38.000 -0.009 0.000 1.305 8 I HN 0.514 nan 8.210 nan 0.000 0.526 9 P HA 0.057 nan 4.420 nan 0.000 0.249 9 P C 0.310 177.640 177.300 0.051 0.000 1.737 9 P CA -0.057 63.066 63.100 0.039 0.000 1.128 9 P CB -0.607 31.117 31.700 0.040 0.000 1.942 10 T N 1.037 115.622 114.554 0.053 0.000 2.900 10 T HA 0.364 4.718 4.350 0.007 0.000 0.307 10 T C 0.473 175.200 174.700 0.046 0.000 1.065 10 T CA -0.416 61.722 62.100 0.063 0.000 1.105 10 T CB 0.824 69.733 68.868 0.069 0.000 0.979 10 T HN 0.111 nan 8.240 nan 0.000 0.544 20 V N 3.788 123.744 119.914 0.069 0.000 2.673 20 V HA -0.025 4.099 4.120 0.007 0.000 0.303 20 V C 1.894 178.013 176.094 0.041 0.000 1.046 20 V CA 0.972 63.299 62.300 0.045 0.000 1.126 20 V CB 0.977 32.822 31.823 0.035 0.000 0.934 20 V HN 0.482 nan 8.190 nan 0.000 0.487 21 L N 5.581 126.808 121.223 0.007 0.000 2.013 21 L HA -0.176 4.168 4.340 0.007 0.000 0.212 21 L C 2.546 179.396 176.870 -0.033 0.000 1.073 21 L CA 2.712 57.541 54.840 -0.018 0.000 0.753 21 L CB -0.552 41.487 42.059 -0.034 0.000 0.890 21 L HN 0.900 nan 8.230 nan 0.000 0.432 22 S N -2.122 113.560 115.700 -0.030 0.000 2.382 22 S HA -0.298 4.176 4.470 0.007 0.000 0.228 22 S C 2.145 176.744 174.600 -0.002 0.000 1.027 22 S CA 1.366 59.536 58.200 -0.050 0.000 0.991 22 S CB -1.174 62.001 63.200 -0.040 0.000 0.823 22 S HN 0.749 nan 8.310 nan 0.000 0.469 23 H N 1.379 120.403 119.070 -0.076 0.000 2.363 23 H HA -0.016 4.543 4.556 0.005 0.000 0.301 23 H C 2.394 177.695 175.328 -0.045 0.000 1.074 23 H CA 1.614 57.616 56.048 -0.076 0.000 1.354 23 H CB -0.087 29.631 29.762 -0.073 0.000 1.397 23 H HN 0.560 nan 8.280 nan 0.000 0.516 24 Q N 0.302 120.047 119.800 -0.092 0.000 2.061 24 Q HA -0.171 4.173 4.340 0.007 0.000 0.204 24 Q C 2.572 178.509 176.000 -0.104 0.000 0.984 24 Q CA 2.066 57.802 55.803 -0.111 0.000 0.846 24 Q CB -0.218 28.491 28.738 -0.047 0.000 0.902 24 Q HN 0.582 nan 8.270 nan 0.000 0.421 25 I N -1.643 118.873 120.570 -0.089 0.000 2.252 25 I HA -0.195 3.980 4.170 0.007 0.000 0.245 25 I C 1.961 178.032 176.117 -0.077 0.000 1.102 25 I CA 1.498 62.744 61.300 -0.089 0.000 1.385 25 I CB -0.442 37.475 38.000 -0.138 0.000 1.064 25 I HN 0.032 nan 8.210 nan 0.000 0.414 26 L N -0.100 121.065 121.223 -0.098 0.000 2.093 26 L HA -0.104 4.241 4.340 0.007 0.000 0.208 26 L C 2.643 179.545 176.870 0.052 0.000 1.085 26 L CA 1.160 55.982 54.840 -0.030 0.000 0.755 26 L CB -0.540 41.521 42.059 0.003 0.000 0.904 26 L HN 0.355 nan 8.230 nan 0.000 0.435 27 L N -0.578 120.590 121.223 -0.091 0.000 1.988 27 L HA -0.215 4.130 4.340 0.007 0.000 0.207 27 L C 2.835 179.709 176.870 0.007 0.000 1.071 27 L CA 1.297 56.085 54.840 -0.087 0.000 0.744 27 L CB -0.416 41.493 42.059 -0.250 0.000 0.893 27 L HN 0.208 nan 8.230 nan 0.000 0.433 28 R N 0.162 120.658 120.500 -0.006 0.000 2.120 28 R HA -0.147 4.197 4.340 0.007 0.000 0.234 28 R C 1.891 178.244 176.300 0.090 0.000 1.123 28 R CA 1.388 57.505 56.100 0.029 0.000 0.975 28 R CB -0.149 30.155 30.300 0.006 0.000 0.866 28 R HN 0.357 nan 8.270 nan 0.000 0.446 29 A N -0.387 122.527 122.820 0.157 0.000 2.251 29 A HA 0.233 4.558 4.320 0.007 0.000 0.209 29 A C 1.119 178.898 177.584 0.325 0.000 1.187 29 A CA 0.552 52.761 52.037 0.288 0.000 0.823 29 A CB -0.167 19.087 19.000 0.423 0.000 0.846 29 A HN 0.531 nan 8.150 nan 0.000 0.486 30 G N -1.903 107.033 108.800 0.226 0.000 2.221 30 G HA2 -0.344 3.621 3.960 0.007 0.000 0.265 30 G HA3 -0.344 3.621 3.960 0.007 0.000 0.265 30 G C 0.414 175.402 174.900 0.147 0.000 1.041 30 G CA 0.776 45.962 45.100 0.144 0.000 0.807 30 G HN 0.567 nan 8.290 nan 0.000 0.502 31 Y N -0.428 119.936 120.300 0.107 0.000 2.389 31 Y HA 0.394 4.948 4.550 0.006 0.000 0.292 31 Y C 1.829 177.813 175.900 0.139 0.000 1.117 31 Y CA 1.117 59.303 58.100 0.144 0.000 1.195 31 Y CB 0.390 38.965 38.460 0.192 0.000 1.076 31 Y HN 0.607 nan 8.280 nan 0.000 0.548 32 I N -2.830 117.901 120.570 0.269 0.000 2.969 32 I HA 0.690 4.864 4.170 0.007 0.000 0.307 32 I C -1.075 175.125 176.117 0.138 0.000 1.149 32 I CA -1.251 60.163 61.300 0.189 0.000 1.008 32 I CB 2.224 40.327 38.000 0.171 0.000 1.232 32 I HN -0.388 nan 8.210 nan 0.000 0.435 33 R N 2.285 122.870 120.500 0.141 0.000 2.808 33 R HA 0.436 4.780 4.340 0.007 0.000 0.272 33 R C -1.425 175.027 176.300 0.253 0.000 0.995 33 R CA -0.806 55.387 56.100 0.154 0.000 0.917 33 R CB 2.026 32.384 30.300 0.097 0.000 1.217 33 R HN 0.876 nan 8.270 nan 0.000 0.471 34 Q N 1.229 121.190 119.800 0.268 0.000 2.303 34 Q HA 0.300 4.644 4.340 0.007 0.000 0.257 34 Q C -0.280 175.750 176.000 0.050 0.000 0.941 34 Q CA -0.271 55.674 55.803 0.237 0.000 0.931 34 Q CB 1.415 30.328 28.738 0.292 0.000 1.215 34 Q HN 0.391 nan 8.270 nan 0.000 0.437 35 V N 2.870 122.754 119.914 -0.049 0.000 2.575 35 V HA 0.300 4.424 4.120 0.007 0.000 0.242 35 V C 0.515 176.574 176.094 -0.058 0.000 1.045 35 V CA 1.275 63.549 62.300 -0.043 0.000 1.065 35 V CB 0.208 32.002 31.823 -0.049 0.000 0.717 35 V HN 0.832 nan 8.190 nan 0.000 0.467 36 A N -0.806 121.943 122.820 -0.119 0.000 2.552 36 A HA 0.843 5.167 4.320 0.007 0.000 0.288 36 A C -0.258 177.229 177.584 -0.162 0.000 1.193 36 A CA -0.128 51.855 52.037 -0.091 0.000 0.713 36 A CB 0.770 19.738 19.000 -0.052 0.000 1.305 36 A HN 0.572 nan 8.150 nan 0.000 0.424 37 A N -0.454 122.314 122.820 -0.086 0.000 2.573 37 A HA 0.447 4.771 4.320 0.007 0.000 0.250 37 A C 1.608 179.104 177.584 -0.145 0.000 1.049 37 A CA 1.264 53.251 52.037 -0.082 0.000 0.767 37 A CB -1.294 17.704 19.000 -0.004 0.000 0.965 37 A HN 2.797 nan 8.150 nan 0.000 0.514 38 G N 1.616 110.265 108.800 -0.252 0.000 2.166 38 G HA2 -0.244 3.720 3.960 0.007 0.000 0.260 38 G HA3 -0.244 3.720 3.960 0.007 0.000 0.260 38 G C 0.019 174.633 174.900 -0.477 0.000 0.986 38 G CA 0.719 45.688 45.100 -0.219 0.000 0.683 38 G HN 1.022 nan 8.290 nan 0.000 0.527 39 I N -0.038 120.033 120.570 -0.832 0.000 2.439 39 I HA 0.499 4.673 4.170 0.007 0.000 0.283 39 I C -0.594 175.095 176.117 -0.714 0.000 1.023 39 I CA -1.065 59.907 61.300 -0.547 0.000 1.100 39 I CB 1.288 39.167 38.000 -0.201 0.000 1.238 39 I HN 0.050 nan 8.210 nan 0.000 0.445 40 Y N 3.147 123.387 120.300 -0.099 0.000 2.462 40 Y HA 0.490 5.047 4.550 0.011 0.000 0.346 40 Y C 0.433 176.094 175.900 -0.398 0.000 0.976 40 Y CA -1.004 56.977 58.100 -0.200 0.000 1.044 40 Y CB 2.186 40.518 38.460 -0.213 0.000 1.230 40 Y HN 0.504 nan 8.280 nan 0.000 0.455 41 S N 0.707 116.337 115.700 -0.117 0.000 2.585 41 S HA 0.548 5.023 4.470 0.007 0.000 0.277 41 S C -1.376 173.097 174.600 -0.211 0.000 1.241 41 S CA -0.813 57.293 58.200 -0.158 0.000 1.041 41 S CB 0.533 63.728 63.200 -0.009 0.000 0.987 41 S HN 0.527 nan 8.310 nan 0.000 0.512 42 Y N 1.586 121.968 120.300 0.136 0.000 2.402 42 Y HA 0.412 4.970 4.550 0.012 0.000 0.332 42 Y C 0.417 176.369 175.900 0.088 0.000 0.960 42 Y CA -0.970 57.207 58.100 0.128 0.000 1.228 42 Y CB 0.587 39.112 38.460 0.107 0.000 1.120 42 Y HN 0.457 nan 8.280 nan 0.000 0.491 43 L N 4.649 125.992 121.223 0.201 0.000 2.470 43 L HA 0.160 4.505 4.340 0.007 0.000 0.243 43 L C -1.226 175.685 176.870 0.068 0.000 1.227 43 L CA -1.732 53.172 54.840 0.107 0.000 0.824 43 L CB 0.262 42.366 42.059 0.074 0.000 1.175 43 L HN 0.335 nan 8.230 nan 0.000 0.503 44 P HA -0.220 nan 4.420 nan 0.000 0.218 44 P C 1.588 178.837 177.300 -0.086 0.000 1.154 44 P CA 1.225 64.315 63.100 -0.017 0.000 0.872 44 P CB 0.152 31.850 31.700 -0.002 0.000 0.790 45 L N -0.980 120.135 121.223 -0.180 0.000 2.056 45 L HA -0.088 4.256 4.340 0.007 0.000 0.207 45 L C 2.431 179.193 176.870 -0.180 0.000 1.078 45 L CA 1.990 56.596 54.840 -0.390 0.000 0.749 45 L CB -1.971 39.461 42.059 -1.046 0.000 0.901 45 L HN -0.093 nan 8.230 nan 0.000 0.433 46 A N -0.776 122.092 122.820 0.080 0.000 1.930 46 A HA -0.246 4.079 4.320 0.007 0.000 0.217 46 A C 2.213 179.844 177.584 0.078 0.000 1.175 46 A CA 1.851 54.074 52.037 0.309 0.000 0.627 46 A CB -0.792 18.483 19.000 0.458 0.000 0.815 46 A HN 0.502 nan 8.150 nan 0.000 0.443 47 N N -0.441 118.284 118.700 0.043 0.000 2.120 47 N HA -0.154 4.591 4.740 0.007 0.000 0.188 47 N C 1.900 177.340 175.510 -0.117 0.000 1.024 47 N CA 1.623 54.650 53.050 -0.039 0.000 0.852 47 N CB -0.205 38.281 38.487 -0.001 0.000 1.003 47 N HN 0.506 nan 8.380 nan 0.000 0.424 48 R N -0.339 120.064 120.500 -0.162 0.000 2.083 48 R HA -0.080 4.264 4.340 0.007 0.000 0.237 48 R C 2.085 178.229 176.300 -0.260 0.000 1.137 48 R CA 1.500 57.447 56.100 -0.254 0.000 0.951 48 R CB -0.654 29.405 30.300 -0.402 0.000 0.851 48 R HN 0.110 nan 8.270 nan 0.000 0.434 49 V N 1.836 121.591 119.914 -0.264 0.000 2.261 49 V HA -0.250 3.875 4.120 0.007 0.000 0.246 49 V C 2.452 178.394 176.094 -0.253 0.000 1.047 49 V CA 1.746 63.828 62.300 -0.364 0.000 1.015 49 V CB -0.589 30.922 31.823 -0.521 0.000 0.642 49 V HN 0.284 nan 8.190 nan 0.000 0.446 50 L N -0.234 120.875 121.223 -0.189 0.000 2.021 50 L HA -0.247 4.097 4.340 0.007 0.000 0.215 50 L C 2.835 179.615 176.870 -0.151 0.000 1.074 50 L CA 1.749 56.483 54.840 -0.178 0.000 0.760 50 L CB -0.718 41.198 42.059 -0.238 0.000 0.889 50 L HN 0.380 nan 8.230 nan 0.000 0.433 51 E N 0.241 120.351 120.200 -0.150 0.000 2.077 51 E HA -0.204 4.151 4.350 0.007 0.000 0.193 51 E C 2.156 178.679 176.600 -0.128 0.000 0.989 51 E CA 1.139 57.465 56.400 -0.124 0.000 0.800 51 E CB -0.129 29.499 29.700 -0.120 0.000 0.746 51 E HN 0.480 nan 8.360 nan 0.000 0.452 52 K N 0.511 120.813 120.400 -0.164 0.000 2.103 52 K HA -0.081 4.243 4.320 0.007 0.000 0.207 52 K C 2.332 178.847 176.600 -0.141 0.000 1.048 52 K CA 0.857 57.048 56.287 -0.161 0.000 0.930 52 K CB -0.148 32.227 32.500 -0.207 0.000 0.716 52 K HN 0.077 nan 8.250 nan 0.000 0.444 53 L N 0.915 122.054 121.223 -0.141 0.000 2.056 53 L HA -0.186 4.158 4.340 0.007 0.000 0.207 53 L C 2.265 179.073 176.870 -0.104 0.000 1.078 53 L CA 1.320 56.089 54.840 -0.117 0.000 0.749 53 L CB -0.390 41.612 42.059 -0.094 0.000 0.901 53 L HN 0.138 nan 8.230 nan 0.000 0.433 54 K N -0.389 119.966 120.400 -0.075 0.000 2.063 54 K HA -0.156 4.168 4.320 0.007 0.000 0.208 54 K C 2.093 178.674 176.600 -0.032 0.000 1.048 54 K CA 1.931 58.202 56.287 -0.026 0.000 0.928 54 K CB -0.366 32.125 32.500 -0.015 0.000 0.713 54 K HN 0.295 nan 8.250 nan 0.000 0.442 55 T N 1.924 116.440 114.554 -0.064 0.000 2.652 55 T HA -0.135 4.219 4.350 0.007 0.000 0.267 55 T C 1.964 176.597 174.700 -0.111 0.000 1.039 55 T CA 1.266 63.323 62.100 -0.071 0.000 1.153 55 T CB -0.266 68.553 68.868 -0.082 0.000 0.863 55 T HN 0.134 nan 8.240 nan 0.000 0.428 56 I N 0.807 121.290 120.570 -0.145 0.000 2.113 56 I HA -0.285 3.889 4.170 0.007 0.000 0.242 56 I C 2.630 178.557 176.117 -0.316 0.000 1.064 56 I CA 1.631 62.809 61.300 -0.203 0.000 1.320 56 I CB -0.380 37.503 38.000 -0.194 0.000 1.028 56 I HN 0.279 nan 8.210 nan 0.000 0.406 57 M N -0.399 118.995 119.600 -0.343 0.000 2.065 57 M HA -0.243 4.242 4.480 0.007 0.000 0.259 57 M C 2.525 178.557 176.300 -0.446 0.000 1.069 57 M CA 1.878 56.840 55.300 -0.565 0.000 1.110 57 M CB -0.606 31.853 32.600 -0.235 0.000 1.328 57 M HN 0.131 nan 8.290 nan 0.000 0.405 58 R N 0.208 120.666 120.500 -0.070 0.000 2.091 58 R HA -0.173 4.172 4.340 0.007 0.000 0.238 58 R C 2.044 178.338 176.300 -0.010 0.000 1.136 58 R CA 1.678 57.846 56.100 0.113 0.000 0.959 58 R CB -0.352 30.027 30.300 0.131 0.000 0.856 58 R HN 0.519 nan 8.270 nan 0.000 0.437 59 E N -0.029 120.101 120.200 -0.116 0.000 2.072 59 E HA -0.169 4.186 4.350 0.007 0.000 0.191 59 E C 1.951 178.438 176.600 -0.188 0.000 0.985 59 E CA 0.854 57.179 56.400 -0.125 0.000 0.801 59 E CB 0.103 29.725 29.700 -0.131 0.000 0.750 59 E HN 0.246 nan 8.360 nan 0.000 0.452 60 E N 0.131 120.119 120.200 -0.352 0.000 2.107 60 E HA -0.119 4.235 4.350 0.007 0.000 0.191 60 E C 1.813 178.184 176.600 -0.382 0.000 0.982 60 E CA 0.799 56.943 56.400 -0.427 0.000 0.809 60 E CB -0.154 29.174 29.700 -0.621 0.000 0.756 60 E HN 0.253 nan 8.360 nan 0.000 0.459 61 F N 1.139 120.948 119.950 -0.234 0.000 2.325 61 F HA -0.028 4.503 4.527 0.007 0.000 0.299 61 F C 2.388 178.089 175.800 -0.165 0.000 1.090 61 F CA 0.703 58.525 58.000 -0.296 0.000 1.392 61 F CB -0.669 38.034 39.000 -0.495 0.000 1.053 61 F HN 0.041 nan 8.300 nan 0.000 0.521 62 E N 1.258 121.500 120.200 0.070 0.000 2.085 62 E HA -0.216 4.138 4.350 0.007 0.000 0.194 62 E C 1.910 178.507 176.600 -0.004 0.000 0.994 62 E CA 1.641 58.070 56.400 0.048 0.000 0.801 62 E CB -0.255 29.461 29.700 0.027 0.000 0.743 62 E HN 0.267 nan 8.360 nan 0.000 0.453 63 K N -0.030 120.344 120.400 -0.044 0.000 2.211 63 K HA -0.106 4.219 4.320 0.007 0.000 0.204 63 K C 1.901 178.462 176.600 -0.065 0.000 1.047 63 K CA 1.534 57.785 56.287 -0.059 0.000 0.935 63 K CB -0.346 32.104 32.500 -0.084 0.000 0.728 63 K HN 0.493 nan 8.250 nan 0.000 0.452 64 I N -2.784 117.733 120.570 -0.088 0.000 3.974 64 I HA 0.159 4.334 4.170 0.007 0.000 0.334 64 I C -1.013 175.032 176.117 -0.120 0.000 1.437 64 I CA -0.161 61.059 61.300 -0.134 0.000 1.113 64 I CB 0.478 38.326 38.000 -0.253 0.000 1.063 64 I HN -0.073 nan 8.210 nan 0.000 0.400 65 D N 1.748 122.117 120.400 -0.052 0.000 2.981 65 D HA -0.163 4.481 4.640 0.007 0.000 0.223 65 D C 0.509 176.811 176.300 0.003 0.000 1.151 65 D CA 1.075 55.070 54.000 -0.008 0.000 0.827 65 D CB -1.208 39.590 40.800 -0.003 0.000 1.101 65 D HN 0.648 nan 8.370 nan 0.000 0.426 66 A N 0.344 123.150 122.820 -0.024 0.000 2.354 66 A HA 0.511 4.836 4.320 0.007 0.000 0.281 66 A C 0.424 178.193 177.584 0.309 0.000 1.174 66 A CA -0.210 51.855 52.037 0.047 0.000 0.828 66 A CB 0.938 19.779 19.000 -0.266 0.000 1.099 66 A HN 0.063 nan 8.150 nan 0.000 0.516 67 V N 3.723 123.813 119.914 0.292 0.000 2.417 67 V HA 0.241 4.366 4.120 0.007 0.000 0.291 67 V C 0.444 176.526 176.094 -0.020 0.000 1.024 67 V CA -0.606 61.793 62.300 0.166 0.000 0.861 67 V CB 1.409 33.292 31.823 0.099 0.000 0.985 67 V HN 1.024 nan 8.190 nan 0.000 0.436 68 E N 4.172 124.211 120.200 -0.268 0.000 2.366 68 E HA 0.520 4.874 4.350 0.007 0.000 0.266 68 E C -0.659 175.790 176.600 -0.252 0.000 1.051 68 E CA -0.093 55.915 56.400 -0.653 0.000 0.884 68 E CB 0.967 30.280 29.700 -0.645 0.000 1.006 68 E HN 0.556 nan 8.360 nan 0.000 0.417 69 M N 2.507 121.985 119.600 -0.204 0.000 2.924 69 M HA 0.412 4.896 4.480 0.007 0.000 0.271 69 M C -1.965 174.308 176.300 -0.046 0.000 1.280 69 M CA -1.024 54.243 55.300 -0.056 0.000 0.813 69 M CB 1.790 34.444 32.600 0.090 0.000 1.658 69 M HN 0.433 nan 8.290 nan 0.000 0.467 70 L N 1.578 122.768 121.223 -0.055 0.000 2.505 70 L HA 0.595 4.939 4.340 0.007 0.000 0.266 70 L C -1.626 175.165 176.870 -0.132 0.000 0.954 70 L CA -0.293 54.510 54.840 -0.061 0.000 0.852 70 L CB 2.044 44.067 42.059 -0.059 0.000 1.282 70 L HN 0.601 nan 8.230 nan 0.000 0.403 71 M N 5.414 124.908 119.600 -0.175 0.000 2.528 71 M HA 0.590 5.075 4.480 0.007 0.000 0.318 71 M C -2.312 173.873 176.300 -0.192 0.000 1.195 71 M CA -2.455 52.678 55.300 -0.278 0.000 1.000 71 M CB 1.086 33.404 32.600 -0.470 0.000 1.615 71 M HN 0.392 nan 8.290 nan 0.000 0.469 72 P HA 0.181 nan 4.420 nan 0.000 0.272 72 P C -0.460 176.856 177.300 0.027 0.000 1.230 72 P CA -0.036 63.041 63.100 -0.040 0.000 0.788 72 P CB 0.537 32.235 31.700 -0.004 0.000 0.949 73 A N 1.878 124.750 122.820 0.088 0.000 2.095 73 A HA 0.084 4.409 4.320 0.007 0.000 0.212 73 A C 0.907 178.567 177.584 0.126 0.000 1.162 73 A CA 0.407 52.577 52.037 0.221 0.000 0.753 73 A CB -0.425 18.744 19.000 0.281 0.000 0.840 73 A HN 0.481 nan 8.150 nan 0.000 0.468 74 L N 1.280 122.529 121.223 0.043 0.000 2.260 74 L HA 0.561 4.905 4.340 0.007 0.000 0.289 74 L C -0.897 176.043 176.870 0.116 0.000 1.057 74 L CA -0.064 54.778 54.840 0.004 0.000 0.811 74 L CB 0.491 42.497 42.059 -0.088 0.000 1.184 74 L HN 0.223 nan 8.230 nan 0.000 0.429 75 L N 7.412 128.722 121.223 0.144 0.000 2.365 75 L HA 0.601 4.945 4.340 0.007 0.000 0.273 75 L C -2.201 174.737 176.870 0.113 0.000 1.000 75 L CA -1.976 52.940 54.840 0.126 0.000 0.819 75 L CB 2.284 44.354 42.059 0.018 0.000 1.284 75 L HN 0.481 nan 8.230 nan 0.000 0.418 76 P HA 0.015 nan 4.420 nan 0.000 0.271 76 P C 0.352 177.497 177.300 -0.257 0.000 1.226 76 P CA -0.071 62.812 63.100 -0.361 0.000 0.765 76 P CB 1.406 32.949 31.700 -0.262 0.000 0.835 77 A N 4.679 127.282 122.820 -0.360 0.000 1.940 77 A HA -0.283 4.041 4.320 0.007 0.000 0.221 77 A C 1.967 179.365 177.584 -0.310 0.000 1.190 77 A CA 2.094 53.920 52.037 -0.352 0.000 0.647 77 A CB -1.261 17.433 19.000 -0.509 0.000 0.821 77 A HN 0.507 nan 8.150 nan 0.000 0.457 78 E N -0.512 119.537 120.200 -0.252 0.000 2.169 78 E HA -0.233 4.121 4.350 0.007 0.000 0.202 78 E C 1.734 178.321 176.600 -0.021 0.000 1.016 78 E CA 1.166 57.480 56.400 -0.142 0.000 0.817 78 E CB -0.449 29.180 29.700 -0.120 0.000 0.736 78 E HN 0.450 nan 8.360 nan 0.000 0.462 79 L N -1.047 120.209 121.223 0.056 0.000 2.043 79 L HA -0.174 4.170 4.340 0.007 0.000 0.212 79 L C 1.616 178.632 176.870 0.243 0.000 1.075 79 L CA 1.692 56.638 54.840 0.176 0.000 0.752 79 L CB -0.741 41.496 42.059 0.297 0.000 0.891 79 L HN 0.335 nan 8.230 nan 0.000 0.432 80 W N -0.781 120.507 121.300 -0.020 0.000 3.077 80 W HA 0.074 4.740 4.660 0.010 0.000 0.266 80 W C 2.349 178.926 176.519 0.097 0.000 1.300 80 W CA 0.045 57.439 57.345 0.082 0.000 1.586 80 W CB -0.162 29.405 29.460 0.178 0.000 1.103 80 W HN 0.071 nan 8.180 nan 0.000 0.652 81 K N 0.245 120.728 120.400 0.137 0.000 2.116 81 K HA -0.098 4.226 4.320 0.007 0.000 0.203 81 K C 1.581 178.213 176.600 0.054 0.000 1.052 81 K CA 1.254 57.576 56.287 0.059 0.000 0.952 81 K CB -0.086 32.357 32.500 -0.094 0.000 0.729 81 K HN 0.138 nan 8.250 nan 0.000 0.446 82 E N 0.667 120.889 120.200 0.036 0.000 2.058 82 E HA -0.179 4.176 4.350 0.007 0.000 0.194 82 E C 2.016 178.628 176.600 0.020 0.000 0.997 82 E CA 1.844 58.258 56.400 0.024 0.000 0.801 82 E CB 0.002 29.714 29.700 0.021 0.000 0.746 82 E HN 0.293 nan 8.360 nan 0.000 0.450 83 S N -1.291 114.416 115.700 0.012 0.000 2.496 83 S HA 0.126 4.601 4.470 0.007 0.000 0.224 83 S C 1.700 176.284 174.600 -0.027 0.000 0.996 83 S CA 0.516 58.707 58.200 -0.015 0.000 0.927 83 S CB 0.600 63.797 63.200 -0.006 0.000 0.774 83 S HN 0.423 nan 8.310 nan 0.000 0.524 84 G N 1.702 110.528 108.800 0.042 0.000 2.176 84 G HA2 -0.309 3.656 3.960 0.007 0.000 0.253 84 G HA3 -0.309 3.656 3.960 0.007 0.000 0.253 84 G C 0.957 175.939 174.900 0.137 0.000 0.979 84 G CA 0.331 45.481 45.100 0.084 0.000 0.641 84 G HN 0.530 nan 8.290 nan 0.000 0.530 85 R N -1.125 119.442 120.500 0.111 0.000 2.236 85 R HA 0.137 4.482 4.340 0.007 0.000 0.208 85 R C 2.042 178.669 176.300 0.545 0.000 1.036 85 R CA 0.906 57.126 56.100 0.200 0.000 1.001 85 R CB -0.289 29.924 30.300 -0.146 0.000 0.896 85 R HN 0.477 nan 8.270 nan 0.000 0.464 86 Y N 1.863 122.441 120.300 0.462 0.000 2.139 86 Y HA -0.292 4.262 4.550 0.007 0.000 0.282 86 Y C 1.515 177.615 175.900 0.333 0.000 1.179 86 Y CA 1.924 60.288 58.100 0.440 0.000 1.161 86 Y CB 0.137 38.781 38.460 0.307 0.000 0.970 86 Y HN -0.029 nan 8.280 nan 0.000 0.511 87 E N -1.939 118.465 120.200 0.340 0.000 2.400 87 E HA -0.001 4.353 4.350 0.007 0.000 0.195 87 E C 1.980 178.816 176.600 0.393 0.000 1.012 87 E CA 1.104 57.664 56.400 0.267 0.000 0.875 87 E CB 0.092 29.967 29.700 0.291 0.000 0.859 87 E HN 0.591 nan 8.360 nan 0.000 0.498 88 T N -2.978 111.779 114.554 0.339 0.000 3.000 88 T HA 0.007 4.361 4.350 0.007 0.000 0.248 88 T C 1.707 176.565 174.700 0.265 0.000 1.034 88 T CA -0.190 62.042 62.100 0.220 0.000 1.060 88 T CB -0.467 68.320 68.868 -0.135 0.000 0.983 88 T HN 0.077 nan 8.240 nan 0.000 0.482 89 Y N 3.317 123.753 120.300 0.227 0.000 2.151 89 Y HA 0.235 4.789 4.550 0.006 0.000 0.284 89 Y C 1.415 177.433 175.900 0.196 0.000 1.166 89 Y CA 1.572 59.822 58.100 0.249 0.000 1.163 89 Y CB -0.696 38.023 38.460 0.432 0.000 0.974 89 Y HN 0.720 nan 8.280 nan 0.000 0.511 90 G N -1.752 107.206 108.800 0.263 0.000 2.498 90 G HA2 -0.169 3.796 3.960 0.007 0.000 0.651 90 G HA3 -0.169 3.796 3.960 0.007 0.000 0.651 90 G C -1.992 172.975 174.900 0.111 0.000 1.284 90 G CA -0.464 44.720 45.100 0.139 0.000 0.950 90 G HN 0.063 nan 8.290 nan 0.000 0.511 91 P HA -0.049 nan 4.420 nan 0.000 0.228 91 P C 1.165 178.443 177.300 -0.038 0.000 1.151 91 P CA 1.002 64.096 63.100 -0.010 0.000 0.770 91 P CB -0.078 31.609 31.700 -0.022 0.000 0.786 92 N N -0.385 118.333 118.700 0.031 0.000 2.520 92 N HA -0.049 4.696 4.740 0.007 0.000 0.185 92 N C 0.542 176.119 175.510 0.111 0.000 1.068 92 N CA 0.298 53.390 53.050 0.069 0.000 0.911 92 N CB -0.682 37.909 38.487 0.173 0.000 0.961 92 N HN 0.185 nan 8.380 nan 0.000 0.446 93 L N 1.348 122.663 121.223 0.154 0.000 2.313 93 L HA 0.176 4.521 4.340 0.007 0.000 0.282 93 L C -0.884 175.940 176.870 -0.077 0.000 1.092 93 L CA -0.407 54.459 54.840 0.043 0.000 0.831 93 L CB -0.193 41.885 42.059 0.032 0.000 1.159 93 L HN 0.084 nan 8.230 nan 0.000 0.442 94 Y N 5.556 125.854 120.300 -0.003 0.000 2.393 94 Y HA 0.350 4.903 4.550 0.005 0.000 0.338 94 Y C 0.499 176.363 175.900 -0.061 0.000 1.029 94 Y CA -0.138 57.950 58.100 -0.020 0.000 1.239 94 Y CB 0.469 38.917 38.460 -0.019 0.000 1.170 94 Y HN 0.500 nan 8.280 nan 0.000 0.515 95 R N 5.036 125.613 120.500 0.128 0.000 2.532 95 R HA 0.789 5.134 4.340 0.007 0.000 0.295 95 R C -1.026 175.340 176.300 0.111 0.000 0.968 95 R CA -0.915 55.248 56.100 0.106 0.000 0.916 95 R CB 1.584 31.933 30.300 0.082 0.000 1.124 95 R HN 0.692 nan 8.270 nan 0.000 0.463 96 L N -2.251 119.044 121.223 0.119 0.000 2.502 96 L HA 0.688 5.032 4.340 0.007 0.000 0.253 96 L C -1.287 175.678 176.870 0.157 0.000 1.070 96 L CA -1.328 53.569 54.840 0.094 0.000 0.871 96 L CB 2.096 44.164 42.059 0.015 0.000 1.487 96 L HN 0.383 nan 8.230 nan 0.000 0.408 97 K N 0.211 120.680 120.400 0.114 0.000 2.281 97 K HA 0.436 4.760 4.320 0.007 0.000 0.242 97 K C -1.362 175.272 176.600 0.056 0.000 0.971 97 K CA -0.773 55.610 56.287 0.160 0.000 0.834 97 K CB 1.915 34.478 32.500 0.105 0.000 1.181 97 K HN 0.812 nan 8.250 nan 0.000 0.435 98 D N 0.003 120.450 120.400 0.079 0.000 2.507 98 D HA 0.063 4.707 4.640 0.007 0.000 0.280 98 D C 0.746 177.051 176.300 0.008 0.000 1.219 98 D CA -0.377 53.590 54.000 -0.055 0.000 1.085 98 D CB 0.391 41.102 40.800 -0.149 0.000 1.134 98 D HN 0.556 nan 8.370 nan 0.000 0.583 99 R N -0.972 119.520 120.500 -0.013 0.000 2.276 99 R HA 0.103 4.447 4.340 0.007 0.000 0.203 99 R C 0.164 176.474 176.300 0.017 0.000 1.017 99 R CA 0.325 56.423 56.100 -0.003 0.000 1.010 99 R CB -0.526 29.764 30.300 -0.017 0.000 0.900 99 R HN 0.226 nan 8.270 nan 0.000 0.469 100 N N 1.074 119.797 118.700 0.039 0.000 2.236 100 N HA -0.002 4.742 4.740 0.007 0.000 0.196 100 N C -0.576 174.967 175.510 0.056 0.000 1.114 100 N CA 0.218 53.296 53.050 0.046 0.000 0.859 100 N CB 0.408 38.930 38.487 0.059 0.000 0.982 100 N HN 0.137 nan 8.380 nan 0.000 0.493 101 D N 0.259 120.700 120.400 0.068 0.000 3.090 101 D HA -0.158 4.487 4.640 0.007 0.000 0.215 101 D C 0.062 176.411 176.300 0.083 0.000 1.140 101 D CA 0.653 54.694 54.000 0.067 0.000 0.937 101 D CB -0.991 39.834 40.800 0.041 0.000 1.108 101 D HN 0.356 nan 8.370 nan 0.000 0.420 102 R N 0.658 121.241 120.500 0.138 0.000 2.459 102 R HA 0.272 4.616 4.340 0.007 0.000 0.281 102 R C 0.147 176.516 176.300 0.116 0.000 1.050 102 R CA -0.414 55.735 56.100 0.082 0.000 1.055 102 R CB 0.874 31.227 30.300 0.088 0.000 1.045 102 R HN -0.059 nan 8.270 nan 0.000 0.495 103 D N 1.639 121.973 120.400 -0.109 0.000 2.210 103 D HA 0.246 4.891 4.640 0.007 0.000 0.249 103 D C -0.716 175.411 176.300 -0.289 0.000 1.062 103 D CA 0.259 54.233 54.000 -0.043 0.000 0.891 103 D CB 1.144 41.915 40.800 -0.048 0.000 1.186 103 D HN 0.273 nan 8.370 nan 0.000 0.432 104 Y N -0.168 120.130 120.300 -0.004 0.000 2.638 104 Y HA 0.492 5.047 4.550 0.008 0.000 0.339 104 Y C 0.339 176.230 175.900 -0.014 0.000 1.084 104 Y CA -1.148 56.934 58.100 -0.031 0.000 1.068 104 Y CB 1.308 39.737 38.460 -0.051 0.000 1.294 104 Y HN 0.229 nan 8.280 nan 0.000 0.480 105 I N -1.026 119.589 120.570 0.076 0.000 3.108 105 I HA 0.648 4.822 4.170 0.007 0.000 0.312 105 I C -1.442 174.624 176.117 -0.085 0.000 1.095 105 I CA -1.229 60.042 61.300 -0.048 0.000 1.000 105 I CB 2.096 39.922 38.000 -0.291 0.000 1.229 105 I HN 0.324 nan 8.210 nan 0.000 0.454 106 L N 2.585 123.747 121.223 -0.102 0.000 2.276 106 L HA 0.473 4.817 4.340 0.007 0.000 0.286 106 L C 0.719 177.549 176.870 -0.067 0.000 1.061 106 L CA -0.584 54.179 54.840 -0.129 0.000 0.807 106 L CB 1.240 43.120 42.059 -0.298 0.000 1.177 106 L HN 0.901 nan 8.230 nan 0.000 0.429 107 G N 3.590 112.393 108.800 0.004 0.000 2.335 107 G HA2 0.228 4.192 3.960 0.007 0.000 0.268 107 G HA3 0.228 4.192 3.960 0.007 0.000 0.268 107 G C -1.744 173.154 174.900 -0.002 0.000 1.228 107 G CA -0.776 44.218 45.100 -0.176 0.000 0.968 107 G HN 0.496 nan 8.290 nan 0.000 0.459 108 P HA 0.092 nan 4.420 nan 0.000 0.235 108 P C 0.569 177.990 177.300 0.202 0.000 1.177 108 P CA 0.663 63.827 63.100 0.107 0.000 0.785 108 P CB 0.862 32.591 31.700 0.049 0.000 0.885 109 T N -1.778 112.851 114.554 0.125 0.000 2.800 109 T HA 0.198 4.553 4.350 0.007 0.000 0.327 109 T C -1.510 173.241 174.700 0.084 0.000 1.838 109 T CA -0.487 61.776 62.100 0.271 0.000 1.024 109 T CB 0.103 69.177 68.868 0.342 0.000 1.755 109 T HN -0.029 nan 8.240 nan 0.000 0.507 110 H N 1.431 120.718 119.070 0.362 0.000 2.637 110 H HA 0.277 4.837 4.556 0.007 0.000 0.245 110 H C 0.652 175.908 175.328 -0.119 0.000 1.190 110 H CA -0.008 56.177 56.048 0.228 0.000 0.934 110 H CB 0.913 30.885 29.762 0.351 0.000 1.950 110 H HN 0.585 nan 8.280 nan 0.000 0.614 111 E N 0.950 121.073 120.200 -0.128 0.000 2.051 111 E HA -0.161 4.193 4.350 0.007 0.000 0.192 111 E C 1.676 178.062 176.600 -0.357 0.000 0.991 111 E CA 1.266 57.423 56.400 -0.405 0.000 0.799 111 E CB 0.349 29.474 29.700 -0.958 0.000 0.748 111 E HN 0.371 nan 8.360 nan 0.000 0.449 112 E N -0.261 119.739 120.200 -0.332 0.000 2.051 112 E HA -0.139 4.215 4.350 0.007 0.000 0.192 112 E C 2.108 178.720 176.600 0.021 0.000 0.991 112 E CA 1.766 58.085 56.400 -0.135 0.000 0.799 112 E CB -0.352 29.253 29.700 -0.158 0.000 0.748 112 E HN 0.207 nan 8.360 nan 0.000 0.449 113 T N 0.322 114.934 114.554 0.097 0.000 2.652 113 T HA -0.152 4.203 4.350 0.007 0.000 0.267 113 T C 1.575 176.228 174.700 -0.078 0.000 1.039 113 T CA 1.363 63.505 62.100 0.069 0.000 1.153 113 T CB -0.523 68.488 68.868 0.239 0.000 0.863 113 T HN 0.069 nan 8.240 nan 0.000 0.428 114 F N 1.683 121.543 119.950 -0.149 0.000 2.234 114 F HA -0.043 4.488 4.527 0.007 0.000 0.299 114 F C 2.829 178.597 175.800 -0.054 0.000 1.087 114 F CA 0.814 58.744 58.000 -0.117 0.000 1.340 114 F CB -1.181 37.733 39.000 -0.142 0.000 1.031 114 F HN 0.104 nan 8.300 nan 0.000 0.500 115 T N -0.682 113.993 114.554 0.201 0.000 2.708 115 T HA -0.241 4.114 4.350 0.007 0.000 0.266 115 T C 1.945 176.663 174.700 0.030 0.000 1.037 115 T CA 1.574 63.783 62.100 0.181 0.000 1.146 115 T CB -0.326 68.659 68.868 0.195 0.000 0.865 115 T HN 0.338 nan 8.240 nan 0.000 0.435 116 E N 0.570 120.770 120.200 0.001 0.000 2.085 116 E HA -0.164 4.190 4.350 0.007 0.000 0.194 116 E C 2.258 178.810 176.600 -0.080 0.000 0.994 116 E CA 1.031 57.414 56.400 -0.029 0.000 0.801 116 E CB -0.201 29.485 29.700 -0.024 0.000 0.743 116 E HN 0.306 nan 8.360 nan 0.000 0.453 117 L N 1.074 122.218 121.223 -0.131 0.000 1.989 117 L HA -0.202 4.143 4.340 0.007 0.000 0.211 117 L C 2.245 178.993 176.870 -0.203 0.000 1.071 117 L CA 1.551 56.282 54.840 -0.181 0.000 0.749 117 L CB -0.458 41.443 42.059 -0.263 0.000 0.890 117 L HN 0.200 nan 8.230 nan 0.000 0.431 118 I N -0.412 119.983 120.570 -0.292 0.000 2.353 118 I HA -0.185 3.990 4.170 0.007 0.000 0.248 118 I C 2.636 178.648 176.117 -0.174 0.000 1.119 118 I CA 1.148 62.230 61.300 -0.364 0.000 1.417 118 I CB -1.350 36.158 38.000 -0.820 0.000 1.078 118 I HN 0.429 nan 8.210 nan 0.000 0.421 119 R N 1.222 121.662 120.500 -0.100 0.000 2.115 119 R HA -0.243 4.102 4.340 0.007 0.000 0.239 119 R C 1.793 178.062 176.300 -0.052 0.000 1.133 119 R CA 2.463 58.538 56.100 -0.043 0.000 0.935 119 R CB -0.159 30.132 30.300 -0.016 0.000 0.853 119 R HN 0.264 nan 8.270 nan 0.000 0.433 120 D N -0.302 120.058 120.400 -0.066 0.000 2.149 120 D HA -0.098 4.546 4.640 0.007 0.000 0.201 120 D C 1.649 177.910 176.300 -0.064 0.000 0.972 120 D CA 1.011 54.976 54.000 -0.059 0.000 0.835 120 D CB 0.012 40.775 40.800 -0.061 0.000 0.966 120 D HN 0.341 nan 8.370 nan 0.000 0.476 121 E N -0.382 119.765 120.200 -0.087 0.000 2.415 121 E HA 0.137 4.492 4.350 0.007 0.000 0.197 121 E C 0.276 176.832 176.600 -0.075 0.000 1.007 121 E CA 0.012 56.362 56.400 -0.082 0.000 0.890 121 E CB 1.058 30.700 29.700 -0.097 0.000 0.891 121 E HN 0.246 nan 8.360 nan 0.000 0.496 122 I N 1.828 122.350 120.570 -0.080 0.000 2.418 122 I HA 0.206 4.381 4.170 0.007 0.000 0.287 122 I C 0.484 176.582 176.117 -0.031 0.000 1.008 122 I CA -0.151 61.113 61.300 -0.061 0.000 1.104 122 I CB 1.473 39.428 38.000 -0.075 0.000 1.264 122 I HN -0.219 nan 8.210 nan 0.000 0.438 123 N N 3.001 121.690 118.700 -0.018 0.000 2.184 123 N HA 0.141 4.886 4.740 0.007 0.000 0.234 123 N C -0.405 175.120 175.510 0.025 0.000 1.282 123 N CA 0.015 53.068 53.050 0.006 0.000 0.877 123 N CB 1.330 39.818 38.487 -0.000 0.000 1.184 123 N HN 0.486 nan 8.380 nan 0.000 0.510 124 S N 0.070 115.776 115.700 0.010 0.000 2.548 124 S HA 0.202 4.676 4.470 0.007 0.000 0.276 124 S C 0.693 175.284 174.600 -0.015 0.000 1.129 124 S CA -0.702 57.499 58.200 0.003 0.000 0.931 124 S CB 0.632 63.778 63.200 -0.091 0.000 1.068 124 S HN 0.285 nan 8.310 nan 0.000 0.480 125 Y N 3.796 124.115 120.300 0.032 0.000 2.315 125 Y HA 0.033 4.587 4.550 0.007 0.000 0.288 125 Y C 1.523 177.448 175.900 0.041 0.000 1.154 125 Y CA 1.505 59.632 58.100 0.044 0.000 1.229 125 Y CB -0.431 38.056 38.460 0.045 0.000 0.980 125 Y HN 0.606 nan 8.280 nan 0.000 0.540 126 K N 0.285 120.125 120.400 -0.934 0.000 2.280 126 K HA -0.031 4.293 4.320 0.007 0.000 0.202 126 K C 1.633 178.088 176.600 -0.241 0.000 1.047 126 K CA 0.938 56.851 56.287 -0.623 0.000 0.942 126 K CB -0.037 32.121 32.500 -0.570 0.000 0.739 126 K HN 0.233 nan 8.250 nan 0.000 0.457 127 R N 0.448 120.847 120.500 -0.167 0.000 2.320 127 R HA 0.196 4.540 4.340 0.007 0.000 0.211 127 R C 0.174 176.459 176.300 -0.024 0.000 0.931 127 R CA 0.289 56.342 56.100 -0.079 0.000 1.071 127 R CB -0.028 30.231 30.300 -0.069 0.000 1.025 127 R HN 0.161 nan 8.270 nan 0.000 0.495 128 L N 1.517 122.742 121.223 0.002 0.000 2.323 128 L HA 0.497 4.842 4.340 0.007 0.000 0.265 128 L C -2.148 174.776 176.870 0.090 0.000 1.012 128 L CA -2.236 52.643 54.840 0.066 0.000 0.820 128 L CB 2.130 44.258 42.059 0.115 0.000 1.334 128 L HN -0.161 nan 8.230 nan 0.000 0.427 129 P HA 0.335 nan 4.420 nan 0.000 0.278 129 P C -1.350 175.988 177.300 0.064 0.000 1.238 129 P CA -0.325 62.827 63.100 0.087 0.000 0.794 129 P CB 1.345 33.162 31.700 0.196 0.000 0.955 130 L N 2.350 123.615 121.223 0.070 0.000 2.334 130 L HA 0.482 4.827 4.340 0.007 0.000 0.276 130 L C 0.550 177.537 176.870 0.195 0.000 1.014 130 L CA -0.514 54.407 54.840 0.136 0.000 0.815 130 L CB 1.679 43.825 42.059 0.144 0.000 1.268 130 L HN 0.461 nan 8.230 nan 0.000 0.428 131 N N 3.252 122.066 118.700 0.190 0.000 2.576 131 N HA 0.535 5.279 4.740 0.007 0.000 0.269 131 N C -1.578 174.087 175.510 0.258 0.000 1.058 131 N CA -0.468 52.711 53.050 0.214 0.000 0.860 131 N CB 1.002 39.557 38.487 0.113 0.000 1.249 131 N HN 0.456 nan 8.380 nan 0.000 0.525 132 L N 3.611 125.041 121.223 0.344 0.000 2.334 132 L HA 0.612 4.957 4.340 0.007 0.000 0.273 132 L C -0.777 176.295 176.870 0.336 0.000 1.013 132 L CA -0.987 54.069 54.840 0.359 0.000 0.816 132 L CB 1.200 43.578 42.059 0.531 0.000 1.278 132 L HN 0.559 nan 8.230 nan 0.000 0.431 133 Y N 0.554 120.944 120.300 0.149 0.000 2.655 133 Y HA 0.730 5.285 4.550 0.007 0.000 0.336 133 Y C -1.338 174.666 175.900 0.173 0.000 1.154 133 Y CA -1.075 57.059 58.100 0.056 0.000 1.055 133 Y CB 1.506 39.902 38.460 -0.108 0.000 1.295 133 Y HN 0.644 nan 8.280 nan 0.000 0.465 134 Q N 1.618 121.543 119.800 0.208 0.000 2.501 134 Q HA 0.735 5.080 4.340 0.007 0.000 0.288 134 Q C -1.944 174.188 176.000 0.219 0.000 1.051 134 Q CA -1.121 54.750 55.803 0.112 0.000 0.788 134 Q CB 3.229 32.103 28.738 0.227 0.000 1.469 134 Q HN 0.790 nan 8.270 nan 0.000 0.416 135 I N 1.700 122.351 120.570 0.135 0.000 2.437 135 I HA 0.407 4.581 4.170 0.007 0.000 0.279 135 I C -0.865 175.294 176.117 0.069 0.000 1.028 135 I CA -0.462 60.922 61.300 0.141 0.000 1.142 135 I CB 1.540 39.628 38.000 0.147 0.000 1.266 135 I HN 0.599 nan 8.210 nan 0.000 0.461 136 Q N 4.375 124.211 119.800 0.059 0.000 2.391 136 Q HA 0.352 4.696 4.340 0.007 0.000 0.279 136 Q C -1.141 174.835 176.000 -0.039 0.000 1.028 136 Q CA -0.557 55.254 55.803 0.013 0.000 0.836 136 Q CB 2.819 31.561 28.738 0.005 0.000 1.414 136 Q HN 0.595 nan 8.270 nan 0.000 0.397 137 T N 3.731 118.239 114.554 -0.076 0.000 2.934 137 T HA 0.169 4.524 4.350 0.007 0.000 0.306 137 T C -0.310 174.170 174.700 -0.367 0.000 1.042 137 T CA 0.131 62.089 62.100 -0.238 0.000 1.145 137 T CB 0.283 69.049 68.868 -0.170 0.000 0.982 137 T HN 0.212 nan 8.240 nan 0.000 0.544 138 K N 2.150 122.072 120.400 -0.797 0.000 2.375 138 K HA 0.448 4.772 4.320 0.007 0.000 0.249 138 K C -1.341 174.641 176.600 -1.030 0.000 0.942 138 K CA -0.686 55.126 56.287 -0.792 0.000 0.806 138 K CB 2.141 33.871 32.500 -1.284 0.000 1.227 138 K HN 0.583 nan 8.250 nan 0.000 0.430 139 Y N 0.781 121.021 120.300 -0.100 0.000 2.338 139 Y HA 0.455 5.008 4.550 0.005 0.000 0.333 139 Y C 0.020 176.159 175.900 0.398 0.000 0.968 139 Y CA -0.718 57.481 58.100 0.165 0.000 1.123 139 Y CB 1.979 40.488 38.460 0.082 0.000 1.165 139 Y HN 0.224 nan 8.280 nan 0.000 0.452 140 R N 1.443 122.338 120.500 0.657 0.000 2.510 140 R HA 0.158 4.502 4.340 0.007 0.000 0.294 140 R C -1.429 175.048 176.300 0.295 0.000 1.056 140 R CA -0.831 55.557 56.100 0.480 0.000 0.918 140 R CB 1.554 32.177 30.300 0.539 0.000 1.187 140 R HN 0.546 nan 8.270 nan 0.000 0.437 141 D N 3.251 123.528 120.400 -0.206 0.000 2.662 141 D HA -0.032 4.613 4.640 0.007 0.000 0.228 141 D C -0.237 176.011 176.300 -0.087 0.000 1.093 141 D CA 0.349 54.088 54.000 -0.435 0.000 1.075 141 D CB 0.317 40.583 40.800 -0.889 0.000 1.122 141 D HN 0.275 nan 8.370 nan 0.000 0.475 142 E N 1.380 121.613 120.200 0.055 0.000 2.465 142 E HA -0.090 4.264 4.350 0.007 0.000 0.260 142 E C 1.175 177.791 176.600 0.027 0.000 0.980 142 E CA 0.114 56.547 56.400 0.054 0.000 0.927 142 E CB 1.232 30.978 29.700 0.078 0.000 0.934 142 E HN 0.370 nan 8.360 nan 0.000 0.459 143 K N 2.717 123.125 120.400 0.014 0.000 2.032 143 K HA -0.127 4.198 4.320 0.007 0.000 0.209 143 K C 0.313 176.925 176.600 0.020 0.000 1.048 143 K CA 1.165 57.459 56.287 0.011 0.000 0.927 143 K CB 0.320 32.825 32.500 0.009 0.000 0.712 143 K HN 0.223 nan 8.250 nan 0.000 0.441 144 R N 0.108 120.621 120.500 0.022 0.000 2.407 144 R HA 0.205 4.549 4.340 0.007 0.000 0.303 144 R C -0.529 175.791 176.300 0.033 0.000 0.981 144 R CA -0.224 55.891 56.100 0.024 0.000 0.905 144 R CB 1.797 32.107 30.300 0.016 0.000 1.099 144 R HN -0.072 nan 8.270 nan 0.000 0.459 145 S N 2.196 117.920 115.700 0.039 0.000 2.526 145 S HA 0.268 4.742 4.470 0.007 0.000 0.220 145 S C 0.699 175.331 174.600 0.054 0.000 1.159 145 S CA -0.453 57.782 58.200 0.057 0.000 1.196 145 S CB 0.316 63.550 63.200 0.056 0.000 1.225 145 S HN 0.404 nan 8.310 nan 0.000 0.432 146 R N 0.861 121.379 120.500 0.029 0.000 2.362 146 R HA 0.133 4.477 4.340 0.007 0.000 0.227 146 R C 0.888 177.180 176.300 -0.014 0.000 0.905 146 R CA 0.375 56.488 56.100 0.021 0.000 1.067 146 R CB 0.250 30.564 30.300 0.023 0.000 1.078 146 R HN 0.423 nan 8.270 nan 0.000 0.516 147 S N -1.265 114.402 115.700 -0.056 0.000 2.730 147 S HA 0.307 4.781 4.470 0.007 0.000 0.244 147 S C 0.984 175.430 174.600 -0.256 0.000 1.022 147 S CA -0.080 58.061 58.200 -0.099 0.000 1.014 147 S CB 1.082 64.252 63.200 -0.050 0.000 0.963 147 S HN 0.416 nan 8.310 nan 0.000 0.540 148 G N 2.614 111.104 108.800 -0.518 0.000 2.550 148 G HA2 -0.313 3.651 3.960 0.007 0.000 0.277 148 G HA3 -0.313 3.651 3.960 0.007 0.000 0.277 148 G C 0.398 174.956 174.900 -0.571 0.000 1.190 148 G CA 0.138 44.582 45.100 -1.093 0.000 0.971 148 G HN 0.435 nan 8.290 nan 0.000 0.559 149 L N 1.040 121.981 121.223 -0.471 0.000 2.187 149 L HA 0.062 4.406 4.340 0.007 0.000 0.213 149 L C 2.983 179.849 176.870 -0.007 0.000 1.100 149 L CA 1.889 56.664 54.840 -0.108 0.000 0.765 149 L CB -0.845 41.232 42.059 0.030 0.000 0.904 149 L HN 0.513 nan 8.230 nan 0.000 0.437 150 L N -1.208 119.981 121.223 -0.056 0.000 2.127 150 L HA -0.164 4.180 4.340 0.007 0.000 0.211 150 L C 1.347 178.183 176.870 -0.057 0.000 1.089 150 L CA 0.940 55.753 54.840 -0.044 0.000 0.757 150 L CB -0.254 41.775 42.059 -0.049 0.000 0.899 150 L HN 0.215 nan 8.230 nan 0.000 0.434 151 R N 0.226 120.710 120.500 -0.027 0.000 2.850 151 R HA 0.323 4.667 4.340 0.007 0.000 0.266 151 R C -0.404 175.948 176.300 0.087 0.000 1.782 151 R CA -0.253 55.827 56.100 -0.033 0.000 1.310 151 R CB 0.779 31.058 30.300 -0.035 0.000 1.337 151 R HN 0.036 nan 8.270 nan 0.000 0.546 152 G N 1.422 110.307 108.800 0.141 0.000 2.448 152 G HA2 0.184 4.149 3.960 0.007 0.000 0.285 152 G HA3 0.184 4.149 3.960 0.007 0.000 0.285 152 G C 0.267 175.350 174.900 0.306 0.000 1.176 152 G CA -0.628 44.661 45.100 0.315 0.000 0.852 152 G HN 0.572 nan 8.290 nan 0.000 0.530 153 R N -0.650 120.011 120.500 0.268 0.000 2.161 153 R HA 0.059 4.404 4.340 0.007 0.000 0.213 153 R C 0.729 177.278 176.300 0.415 0.000 1.055 153 R CA 0.558 56.879 56.100 0.368 0.000 0.996 153 R CB 0.316 30.814 30.300 0.330 0.000 0.901 153 R HN 0.669 nan 8.270 nan 0.000 0.456 154 E N 0.701 121.051 120.200 0.251 0.000 2.145 154 E HA 0.247 4.601 4.350 0.007 0.000 0.270 154 E C -1.237 175.491 176.600 0.213 0.000 0.906 154 E CA -0.650 55.760 56.400 0.016 0.000 0.761 154 E CB 0.820 30.505 29.700 -0.025 0.000 1.116 154 E HN -0.054 nan 8.360 nan 0.000 0.408 155 F N 2.259 122.183 119.950 -0.043 0.000 2.664 155 F HA 0.618 5.148 4.527 0.005 0.000 0.317 155 F C -1.303 174.527 175.800 0.049 0.000 1.108 155 F CA -1.381 56.676 58.000 0.095 0.000 0.957 155 F CB 0.752 39.825 39.000 0.122 0.000 1.365 155 F HN 0.180 nan 8.300 nan 0.000 0.475 156 I N 3.092 123.810 120.570 0.247 0.000 2.336 156 I HA 0.435 4.609 4.170 0.007 0.000 0.292 156 I C -0.558 175.688 176.117 0.216 0.000 0.991 156 I CA -0.527 60.826 61.300 0.088 0.000 1.227 156 I CB 1.675 39.688 38.000 0.023 0.000 1.366 156 I HN 0.587 nan 8.210 nan 0.000 0.466 157 M N 6.731 126.412 119.600 0.136 0.000 2.259 157 M HA 0.307 4.791 4.480 0.007 0.000 0.304 157 M C -0.697 175.701 176.300 0.164 0.000 1.019 157 M CA -0.853 54.581 55.300 0.223 0.000 0.922 157 M CB 1.880 34.658 32.600 0.297 0.000 1.600 157 M HN 0.465 nan 8.290 nan 0.000 0.433 158 K N 4.933 125.431 120.400 0.163 0.000 2.383 158 K HA 0.106 4.431 4.320 0.007 0.000 0.286 158 K C -1.453 175.229 176.600 0.135 0.000 1.051 158 K CA 0.212 56.609 56.287 0.183 0.000 0.974 158 K CB 0.330 32.946 32.500 0.192 0.000 0.968 158 K HN 0.717 nan 8.250 nan 0.000 0.475 159 D N 3.169 123.656 120.400 0.144 0.000 2.492 159 D HA 0.360 5.004 4.640 0.007 0.000 0.248 159 D C -0.082 176.113 176.300 -0.175 0.000 1.101 159 D CA -0.635 53.355 54.000 -0.017 0.000 0.840 159 D CB 1.637 42.500 40.800 0.105 0.000 1.209 159 D HN 0.527 nan 8.370 nan 0.000 0.524 160 G N 0.834 109.362 108.800 -0.454 0.000 2.410 160 G HA2 0.565 4.529 3.960 0.007 0.000 0.330 160 G HA3 0.565 4.529 3.960 0.007 0.000 0.330 160 G C -1.524 172.860 174.900 -0.860 0.000 1.142 160 G CA -0.695 44.157 45.100 -0.413 0.000 0.902 160 G HN 0.415 nan 8.290 nan 0.000 0.491 161 Y N 0.178 120.398 120.300 -0.135 0.000 2.362 161 Y HA 0.475 5.029 4.550 0.007 0.000 0.326 161 Y C 0.259 176.078 175.900 -0.135 0.000 1.083 161 Y CA -0.942 57.000 58.100 -0.263 0.000 1.073 161 Y CB 2.399 40.597 38.460 -0.437 0.000 1.211 161 Y HN 0.715 nan 8.280 nan 0.000 0.433 162 S N 2.104 117.756 115.700 -0.079 0.000 2.532 162 S HA 0.874 5.349 4.470 0.007 0.000 0.301 162 S C -1.291 172.898 174.600 -0.684 0.000 1.083 162 S CA -0.733 57.422 58.200 -0.077 0.000 1.025 162 S CB 1.435 64.861 63.200 0.376 0.000 1.056 162 S HN 0.355 nan 8.310 nan 0.000 0.494 163 F N 1.401 121.054 119.950 -0.495 0.000 2.547 163 F HA 0.558 5.089 4.527 0.007 0.000 0.316 163 F C 0.506 175.945 175.800 -0.601 0.000 1.121 163 F CA -0.473 57.313 58.000 -0.357 0.000 0.911 163 F CB 1.957 40.911 39.000 -0.077 0.000 1.179 163 F HN 0.636 nan 8.300 nan 0.000 0.443 164 H N 0.801 120.014 119.070 0.238 0.000 2.980 164 H HA 0.585 5.145 4.556 0.007 0.000 0.367 164 H C -0.262 175.155 175.328 0.149 0.000 1.206 164 H CA -0.840 55.308 56.048 0.165 0.000 1.126 164 H CB 2.144 31.971 29.762 0.109 0.000 1.838 164 H HN 0.628 nan 8.280 nan 0.000 0.552 165 A N 0.841 123.820 122.820 0.266 0.000 2.303 165 A HA 0.101 4.425 4.320 0.007 0.000 0.217 165 A C 0.223 177.887 177.584 0.132 0.000 1.205 165 A CA 0.395 52.548 52.037 0.193 0.000 0.875 165 A CB 0.145 19.284 19.000 0.231 0.000 0.910 165 A HN 0.734 nan 8.150 nan 0.000 0.501 166 D N -2.305 118.177 120.400 0.136 0.000 2.599 166 D HA 0.167 4.811 4.640 0.007 0.000 0.252 166 D C -0.539 175.776 176.300 0.025 0.000 1.232 166 D CA -0.478 53.559 54.000 0.063 0.000 0.819 166 D CB 0.596 41.421 40.800 0.041 0.000 1.401 166 D HN -0.154 nan 8.370 nan 0.000 0.429 167 E N 0.432 120.620 120.200 -0.019 0.000 2.107 167 E HA -0.061 4.293 4.350 0.007 0.000 0.191 167 E C 1.927 178.470 176.600 -0.095 0.000 0.982 167 E CA 1.233 57.590 56.400 -0.071 0.000 0.809 167 E CB -0.236 29.426 29.700 -0.063 0.000 0.756 167 E HN 0.618 nan 8.360 nan 0.000 0.459 168 A N 0.981 123.769 122.820 -0.053 0.000 2.019 168 A HA -0.151 4.173 4.320 0.007 0.000 0.219 168 A C 2.364 179.916 177.584 -0.054 0.000 1.164 168 A CA 1.787 53.798 52.037 -0.043 0.000 0.644 168 A CB -0.418 18.575 19.000 -0.012 0.000 0.805 168 A HN 0.229 nan 8.150 nan 0.000 0.449 169 S N -0.691 114.976 115.700 -0.056 0.000 2.371 169 S HA -0.107 4.367 4.470 0.007 0.000 0.224 169 S C 1.931 176.331 174.600 -0.334 0.000 1.029 169 S CA 1.296 59.478 58.200 -0.030 0.000 0.978 169 S CB -0.436 62.854 63.200 0.149 0.000 0.833 169 S HN 0.566 nan 8.310 nan 0.000 0.466 170 L N 2.210 123.011 121.223 -0.703 0.000 2.017 170 L HA -0.068 4.276 4.340 0.007 0.000 0.208 170 L C 1.703 178.423 176.870 -0.251 0.000 1.073 170 L CA 2.343 56.624 54.840 -0.930 0.000 0.745 170 L CB -0.999 40.710 42.059 -0.582 0.000 0.894 170 L HN 0.173 nan 8.230 nan 0.000 0.432 171 D N -0.746 119.562 120.400 -0.153 0.000 2.123 171 D HA -0.222 4.422 4.640 0.007 0.000 0.196 171 D C 2.090 178.434 176.300 0.073 0.000 0.992 171 D CA 1.341 55.318 54.000 -0.037 0.000 0.833 171 D CB -0.125 40.641 40.800 -0.057 0.000 0.954 171 D HN 0.424 nan 8.370 nan 0.000 0.455 172 Q N 0.799 120.618 119.800 0.031 0.000 1.993 172 Q HA -0.076 4.269 4.340 0.007 0.000 0.202 172 Q C 2.174 178.227 176.000 0.089 0.000 0.984 172 Q CA 1.612 57.451 55.803 0.060 0.000 0.837 172 Q CB -0.565 28.199 28.738 0.044 0.000 0.902 172 Q HN 0.035 nan 8.270 nan 0.000 0.423 173 S N -0.567 115.199 115.700 0.110 0.000 2.374 173 S HA -0.205 4.269 4.470 0.007 0.000 0.227 173 S C 1.640 176.348 174.600 0.180 0.000 1.037 173 S CA 1.434 59.723 58.200 0.148 0.000 1.024 173 S CB -0.629 62.785 63.200 0.356 0.000 0.861 173 S HN 0.578 nan 8.310 nan 0.000 0.456 174 Y N 2.051 122.447 120.300 0.160 0.000 2.200 174 Y HA -0.117 4.438 4.550 0.007 0.000 0.290 174 Y C 2.362 178.360 175.900 0.162 0.000 1.137 174 Y CA 1.488 59.748 58.100 0.267 0.000 1.163 174 Y CB -0.089 38.494 38.460 0.205 0.000 0.988 174 Y HN 0.080 nan 8.280 nan 0.000 0.518 175 R N 0.029 120.704 120.500 0.293 0.000 2.115 175 R HA -0.131 4.214 4.340 0.007 0.000 0.230 175 R C 1.658 177.989 176.300 0.051 0.000 1.111 175 R CA 1.359 57.559 56.100 0.166 0.000 0.976 175 R CB -0.260 30.132 30.300 0.153 0.000 0.870 175 R HN 0.383 nan 8.270 nan 0.000 0.445 176 D N -0.037 120.365 120.400 0.002 0.000 2.117 176 D HA -0.175 4.470 4.640 0.007 0.000 0.197 176 D C 1.631 177.835 176.300 -0.159 0.000 0.987 176 D CA 1.339 55.283 54.000 -0.092 0.000 0.829 176 D CB -0.288 40.416 40.800 -0.161 0.000 0.961 176 D HN 0.175 nan 8.370 nan 0.000 0.460 177 Y N 1.276 121.417 120.300 -0.266 0.000 2.181 177 Y HA -0.137 4.417 4.550 0.008 0.000 0.288 177 Y C 2.444 178.113 175.900 -0.385 0.000 1.146 177 Y CA 1.260 59.116 58.100 -0.407 0.000 1.164 177 Y CB -0.300 37.633 38.460 -0.879 0.000 0.982 177 Y HN 0.035 nan 8.280 nan 0.000 0.515 178 E N 0.293 120.421 120.200 -0.120 0.000 2.130 178 E HA -0.288 4.067 4.350 0.007 0.000 0.196 178 E C 2.269 178.958 176.600 0.149 0.000 0.998 178 E CA 1.613 58.058 56.400 0.076 0.000 0.806 178 E CB -0.092 29.668 29.700 0.100 0.000 0.738 178 E HN 0.348 nan 8.360 nan 0.000 0.459 179 K N -0.269 120.173 120.400 0.069 0.000 2.116 179 K HA -0.055 4.269 4.320 0.007 0.000 0.203 179 K C 2.006 178.604 176.600 -0.004 0.000 1.052 179 K CA 0.872 57.193 56.287 0.056 0.000 0.952 179 K CB -0.059 32.455 32.500 0.024 0.000 0.729 179 K HN 0.136 nan 8.250 nan 0.000 0.446 180 A N 0.638 123.440 122.820 -0.029 0.000 1.873 180 A HA -0.155 4.170 4.320 0.007 0.000 0.215 180 A C 1.903 179.358 177.584 -0.214 0.000 1.186 180 A CA 1.152 53.120 52.037 -0.115 0.000 0.616 180 A CB -0.862 18.139 19.000 0.002 0.000 0.823 180 A HN 0.347 nan 8.150 nan 0.000 0.442 181 Y N 1.167 121.217 120.300 -0.417 0.000 2.081 181 Y HA -0.213 4.342 4.550 0.008 0.000 0.280 181 Y C 3.115 178.527 175.900 -0.813 0.000 1.163 181 Y CA 1.247 58.826 58.100 -0.868 0.000 1.135 181 Y CB -0.961 36.859 38.460 -1.066 0.000 0.970 181 Y HN 0.301 nan 8.280 nan 0.000 0.498 182 S N -0.253 115.415 115.700 -0.054 0.000 2.359 182 S HA -0.241 4.233 4.470 0.007 0.000 0.224 182 S C 2.072 176.674 174.600 0.004 0.000 1.035 182 S CA 1.553 59.872 58.200 0.199 0.000 1.018 182 S CB -0.352 63.107 63.200 0.432 0.000 0.876 182 S HN 0.382 nan 8.310 nan 0.000 0.448 183 R N 0.647 121.093 120.500 -0.090 0.000 2.083 183 R HA -0.031 4.313 4.340 0.007 0.000 0.237 183 R C 2.267 178.417 176.300 -0.250 0.000 1.137 183 R CA 1.603 57.624 56.100 -0.132 0.000 0.951 183 R CB -0.545 29.656 30.300 -0.164 0.000 0.851 183 R HN 0.393 nan 8.270 nan 0.000 0.434 184 I N -0.305 119.978 120.570 -0.480 0.000 2.163 184 I HA -0.289 3.886 4.170 0.007 0.000 0.243 184 I C 1.678 177.513 176.117 -0.469 0.000 1.085 184 I CA 1.326 62.262 61.300 -0.606 0.000 1.347 184 I CB -0.216 37.173 38.000 -1.019 0.000 1.044 184 I HN 0.085 nan 8.210 nan 0.000 0.408 185 F N 1.172 120.824 119.950 -0.496 0.000 2.367 185 F HA -0.112 4.419 4.527 0.007 0.000 0.298 185 F C 2.535 178.133 175.800 -0.337 0.000 1.094 185 F CA 0.953 58.581 58.000 -0.620 0.000 1.409 185 F CB -0.910 37.287 39.000 -1.338 0.000 1.064 185 F HN 0.252 nan 8.300 nan 0.000 0.528 186 E N 0.454 120.667 120.200 0.022 0.000 2.152 186 E HA -0.161 4.194 4.350 0.007 0.000 0.192 186 E C 1.950 178.606 176.600 0.093 0.000 0.983 186 E CA 0.862 57.395 56.400 0.222 0.000 0.818 186 E CB -0.492 29.392 29.700 0.306 0.000 0.758 186 E HN 0.358 nan 8.360 nan 0.000 0.467 187 R N -0.024 120.476 120.500 -0.001 0.000 2.236 187 R HA 0.082 4.426 4.340 0.007 0.000 0.208 187 R C 1.465 177.771 176.300 0.009 0.000 1.036 187 R CA 0.852 56.942 56.100 -0.016 0.000 1.001 187 R CB -0.076 30.175 30.300 -0.082 0.000 0.896 187 R HN 0.237 nan 8.270 nan 0.000 0.464 188 C N 0.450 119.766 119.300 0.027 0.000 2.613 188 C HA 0.218 4.682 4.460 0.007 0.000 0.273 188 C C 1.296 176.351 174.990 0.109 0.000 1.304 188 C CA 0.133 59.194 59.018 0.071 0.000 1.702 188 C CB -0.891 26.903 27.740 0.089 0.000 1.792 188 C HN 0.756 nan 8.230 nan 0.000 0.588 189 G N 1.177 110.044 108.800 0.112 0.000 2.323 189 G HA2 -0.220 3.744 3.960 0.007 0.000 0.292 189 G HA3 -0.220 3.744 3.960 0.007 0.000 0.292 189 G C -0.411 174.568 174.900 0.131 0.000 1.040 189 G CA -0.053 45.117 45.100 0.118 0.000 0.942 189 G HN 0.387 nan 8.290 nan 0.000 0.506 190 L N -0.048 121.290 121.223 0.192 0.000 2.309 190 L HA 0.523 4.868 4.340 0.007 0.000 0.282 190 L C 0.596 177.656 176.870 0.317 0.000 1.036 190 L CA -1.291 53.679 54.840 0.217 0.000 0.806 190 L CB 1.755 43.921 42.059 0.178 0.000 1.220 190 L HN 0.415 nan 8.230 nan 0.000 0.429 191 E N 3.971 124.270 120.200 0.165 0.000 2.129 191 E HA 0.372 4.727 4.350 0.007 0.000 0.283 191 E C -1.455 175.217 176.600 0.119 0.000 1.080 191 E CA -0.230 56.217 56.400 0.077 0.000 0.867 191 E CB 0.262 29.963 29.700 0.001 0.000 1.056 191 E HN 0.371 nan 8.360 nan 0.000 0.404 192 F N 1.914 121.849 119.950 -0.026 0.000 2.613 192 F HA 0.648 5.180 4.527 0.008 0.000 0.310 192 F C -1.126 174.660 175.800 -0.025 0.000 1.085 192 F CA -1.237 56.740 58.000 -0.038 0.000 0.945 192 F CB 1.400 40.382 39.000 -0.030 0.000 1.298 192 F HN 0.148 nan 8.300 nan 0.000 0.455 193 R N 1.677 122.188 120.500 0.018 0.000 2.628 193 R HA 0.770 5.114 4.340 0.007 0.000 0.288 193 R C -1.207 175.049 176.300 -0.073 0.000 0.980 193 R CA -1.237 54.797 56.100 -0.111 0.000 0.891 193 R CB 2.238 32.434 30.300 -0.174 0.000 1.188 193 R HN 1.028 nan 8.270 nan 0.000 0.450 194 A N 4.755 127.461 122.820 -0.190 0.000 2.328 194 A HA 0.612 4.937 4.320 0.007 0.000 0.284 194 A C -0.026 177.347 177.584 -0.352 0.000 1.160 194 A CA -0.485 51.223 52.037 -0.549 0.000 0.818 194 A CB 0.145 18.761 19.000 -0.641 0.000 1.087 194 A HN 0.750 nan 8.150 nan 0.000 0.504 195 I N -0.270 120.085 120.570 -0.358 0.000 2.722 195 I HA 0.537 4.711 4.170 0.007 0.000 0.295 195 I C -0.608 175.370 176.117 -0.231 0.000 1.161 195 I CA -1.166 59.972 61.300 -0.270 0.000 1.032 195 I CB 1.762 39.619 38.000 -0.237 0.000 1.244 195 I HN 0.508 nan 8.210 nan 0.000 0.421 196 I N 4.268 124.719 120.570 -0.198 0.000 2.906 196 I HA 0.193 4.367 4.170 0.007 0.000 0.301 196 I C 1.010 177.053 176.117 -0.123 0.000 1.221 196 I CA 0.946 62.177 61.300 -0.114 0.000 1.435 196 I CB -0.146 37.800 38.000 -0.089 0.000 1.345 196 I HN 0.820 nan 8.210 nan 0.000 0.558 197 G N 4.019 112.768 108.800 -0.085 0.000 2.537 197 G HA2 0.362 4.326 3.960 0.007 0.000 0.308 197 G HA3 0.362 4.326 3.960 0.007 0.000 0.308 197 G C -1.375 173.520 174.900 -0.009 0.000 1.237 197 G CA -0.529 44.498 45.100 -0.122 0.000 0.968 197 G HN 0.579 nan 8.290 nan 0.000 0.481 198 D N -0.337 120.059 120.400 -0.007 0.000 2.339 198 D HA 0.415 5.059 4.640 0.007 0.000 0.256 198 D C 1.274 177.465 176.300 -0.182 0.000 1.214 198 D CA 0.578 54.547 54.000 -0.052 0.000 0.877 198 D CB 1.183 41.953 40.800 -0.049 0.000 1.111 198 D HN 0.309 nan 8.370 nan 0.000 0.478 199 G N 2.586 111.159 108.800 -0.378 0.000 2.471 199 G HA2 0.490 4.454 3.960 0.007 0.000 0.211 199 G HA3 0.490 4.454 3.960 0.007 0.000 0.211 199 G C 0.659 175.209 174.900 -0.583 0.000 1.194 199 G CA 0.393 44.779 45.100 -1.189 0.000 0.816 199 G HN 0.877 nan 8.290 nan 0.000 0.545 206 D N 1.919 122.335 120.400 0.026 0.000 2.488 206 D HA 0.189 4.834 4.640 0.007 0.000 0.238 206 D C -0.668 175.838 176.300 0.343 0.000 1.138 206 D CA 0.921 54.955 54.000 0.057 0.000 0.873 206 D CB 0.992 41.657 40.800 -0.225 0.000 1.183 206 D HN 0.263 nan 8.370 nan 0.000 0.458 207 S N 1.653 117.591 115.700 0.397 0.000 2.572 207 S HA 0.474 4.948 4.470 0.007 0.000 0.274 207 S C -1.165 173.640 174.600 0.341 0.000 1.150 207 S CA -0.928 57.581 58.200 0.514 0.000 0.944 207 S CB 0.882 64.258 63.200 0.294 0.000 1.071 207 S HN 0.354 nan 8.310 nan 0.000 0.479 208 K N 3.426 124.041 120.400 0.358 0.000 2.579 208 K HA 0.406 4.730 4.320 0.007 0.000 0.250 208 K C -0.907 175.653 176.600 -0.067 0.000 0.952 208 K CA -0.384 55.944 56.287 0.070 0.000 0.857 208 K CB 1.065 33.607 32.500 0.070 0.000 1.123 208 K HN 0.659 nan 8.250 nan 0.000 0.433 209 E N 2.900 122.890 120.200 -0.349 0.000 2.331 209 E HA 0.210 4.565 4.350 0.007 0.000 0.272 209 E C -0.904 175.542 176.600 -0.257 0.000 1.036 209 E CA -0.373 55.817 56.400 -0.350 0.000 0.864 209 E CB 0.887 30.320 29.700 -0.445 0.000 1.035 209 E HN 0.324 nan 8.360 nan 0.000 0.408 210 F N 2.170 122.139 119.950 0.031 0.000 2.436 210 F HA 0.381 4.913 4.527 0.007 0.000 0.340 210 F C 0.210 175.959 175.800 -0.086 0.000 1.113 210 F CA -0.815 57.223 58.000 0.063 0.000 1.022 210 F CB 1.022 40.148 39.000 0.209 0.000 1.128 210 F HN 0.115 nan 8.300 nan 0.000 0.466 211 M N 2.979 122.607 119.600 0.048 0.000 2.253 211 M HA 0.405 4.889 4.480 0.007 0.000 0.314 211 M C -0.534 175.757 176.300 -0.013 0.000 1.019 211 M CA -0.841 54.442 55.300 -0.029 0.000 0.932 211 M CB 1.754 34.320 32.600 -0.056 0.000 1.606 211 M HN 0.632 nan 8.290 nan 0.000 0.430 212 A N 4.369 127.147 122.820 -0.070 0.000 2.395 212 A HA 0.456 4.780 4.320 0.007 0.000 0.286 212 A C 0.096 177.662 177.584 -0.029 0.000 1.193 212 A CA -0.472 51.541 52.037 -0.040 0.000 0.852 212 A CB -0.420 18.534 19.000 -0.078 0.000 1.118 212 A HN 0.638 nan 8.150 nan 0.000 0.524 213 I N 2.418 122.975 120.570 -0.021 0.000 2.741 213 I HA 0.171 4.345 4.170 0.007 0.000 0.288 213 I C 0.930 177.031 176.117 -0.027 0.000 1.192 213 I CA 0.979 62.256 61.300 -0.038 0.000 1.426 213 I CB 0.283 38.245 38.000 -0.064 0.000 1.367 213 I HN 0.593 nan 8.210 nan 0.000 0.563 214 S N 4.922 120.608 115.700 -0.023 0.000 2.548 214 S HA 0.267 4.742 4.470 0.007 0.000 0.278 214 S C 0.450 175.044 174.600 -0.010 0.000 1.150 214 S CA -0.673 57.516 58.200 -0.019 0.000 0.907 214 S CB 0.973 64.158 63.200 -0.024 0.000 1.108 214 S HN 0.703 nan 8.310 nan 0.000 0.459 215 E N 2.201 122.397 120.200 -0.006 0.000 2.427 215 E HA -0.016 4.339 4.350 0.007 0.000 0.196 215 E C 1.451 178.050 176.600 -0.001 0.000 1.028 215 E CA 1.190 57.591 56.400 0.001 0.000 0.864 215 E CB -0.070 29.633 29.700 0.004 0.000 0.813 215 E HN 0.750 nan 8.360 nan 0.000 0.514 216 I N -3.088 117.478 120.570 -0.007 0.000 3.793 216 I HA 0.259 4.433 4.170 0.007 0.000 0.315 216 I C 1.069 177.178 176.117 -0.013 0.000 1.275 216 I CA -0.248 61.047 61.300 -0.008 0.000 1.214 216 I CB 0.147 38.142 38.000 -0.009 0.000 1.018 216 I HN -0.219 nan 8.210 nan 0.000 0.439 217 G N 1.649 110.440 108.800 -0.016 0.000 2.265 217 G HA2 -0.017 3.947 3.960 0.007 0.000 0.240 217 G HA3 -0.017 3.947 3.960 0.007 0.000 0.240 217 G C 0.411 175.299 174.900 -0.020 0.000 1.270 217 G CA -0.130 44.957 45.100 -0.022 0.000 0.901 217 G HN 0.548 nan 8.290 nan 0.000 0.507 218 E N 1.254 121.439 120.200 -0.024 0.000 2.358 218 E HA -0.017 4.338 4.350 0.007 0.000 0.195 218 E C -0.004 176.580 176.600 -0.026 0.000 1.010 218 E CA 0.425 56.812 56.400 -0.021 0.000 0.856 218 E CB 0.275 29.963 29.700 -0.020 0.000 0.795 218 E HN 0.638 nan 8.360 nan 0.000 0.504 219 D N -0.091 120.288 120.400 -0.034 0.000 2.181 219 D HA 0.180 4.824 4.640 0.007 0.000 0.248 219 D C -0.873 175.393 176.300 -0.056 0.000 1.020 219 D CA -0.109 53.863 54.000 -0.047 0.000 0.891 219 D CB 1.769 42.535 40.800 -0.056 0.000 1.187 219 D HN -0.243 nan 8.370 nan 0.000 0.443 220 T N 1.659 116.163 114.554 -0.084 0.000 2.795 220 T HA 0.499 4.853 4.350 0.007 0.000 0.282 220 T C 0.019 174.614 174.700 -0.175 0.000 0.980 220 T CA -0.488 61.539 62.100 -0.122 0.000 1.012 220 T CB 0.503 69.267 68.868 -0.173 0.000 0.936 220 T HN 0.185 nan 8.240 nan 0.000 0.457 221 I N 2.450 122.939 120.570 -0.136 0.000 2.354 221 I HA 0.355 4.529 4.170 0.007 0.000 0.292 221 I C -0.256 175.781 176.117 -0.133 0.000 0.989 221 I CA -0.687 60.552 61.300 -0.103 0.000 1.188 221 I CB 1.090 39.083 38.000 -0.013 0.000 1.342 221 I HN 0.565 nan 8.210 nan 0.000 0.457 222 C N 6.614 125.790 119.300 -0.206 0.000 2.264 222 C HA 0.589 5.054 4.460 0.007 0.000 0.324 222 C C -0.374 174.636 174.990 0.034 0.000 1.267 222 C CA -0.773 58.126 59.018 -0.198 0.000 1.618 222 C CB -0.750 26.830 27.740 -0.268 0.000 2.278 222 C HN 0.671 nan 8.230 nan 0.000 0.499 223 Y N 0.824 121.154 120.300 0.050 0.000 2.499 223 Y HA 0.715 5.269 4.550 0.007 0.000 0.347 223 Y C -0.002 175.995 175.900 0.162 0.000 0.987 223 Y CA -0.913 57.221 58.100 0.057 0.000 1.044 223 Y CB 0.832 39.285 38.460 -0.011 0.000 1.245 223 Y HN 0.478 nan 8.280 nan 0.000 0.461 224 S N 1.124 116.990 115.700 0.276 0.000 2.531 224 S HA 0.099 4.573 4.470 0.007 0.000 0.279 224 S C 1.201 175.903 174.600 0.170 0.000 1.305 224 S CA 0.116 58.420 58.200 0.173 0.000 1.058 224 S CB 0.388 63.716 63.200 0.213 0.000 0.899 224 S HN 0.986 nan 8.310 nan 0.000 0.493 225 T N 2.141 116.734 114.554 0.065 0.000 2.962 225 T HA 0.016 4.371 4.350 0.007 0.000 0.270 225 T C 1.090 175.849 174.700 0.098 0.000 1.088 225 T CA 1.234 63.390 62.100 0.094 0.000 1.127 225 T CB -0.222 68.664 68.868 0.030 0.000 0.883 225 T HN 0.772 nan 8.240 nan 0.000 0.493 226 E N 0.611 120.860 120.200 0.082 0.000 2.399 226 E HA 0.168 4.523 4.350 0.007 0.000 0.205 226 E C 1.044 177.687 176.600 0.071 0.000 0.906 226 E CA 0.214 56.651 56.400 0.063 0.000 0.998 226 E CB 0.824 30.548 29.700 0.039 0.000 1.002 226 E HN 0.618 nan 8.360 nan 0.000 0.501 227 S N -0.404 115.354 115.700 0.096 0.000 2.786 227 S HA 0.273 4.748 4.470 0.007 0.000 0.307 227 S C 0.236 174.912 174.600 0.127 0.000 1.121 227 S CA -0.774 57.487 58.200 0.102 0.000 0.975 227 S CB 1.211 64.474 63.200 0.105 0.000 1.220 227 S HN -0.149 nan 8.310 nan 0.000 0.550 228 D N -0.076 120.392 120.400 0.113 0.000 2.358 228 D HA 0.135 4.779 4.640 0.007 0.000 0.224 228 D C -0.629 175.729 176.300 0.097 0.000 1.123 228 D CA 0.080 54.131 54.000 0.084 0.000 0.833 228 D CB -0.194 40.635 40.800 0.048 0.000 0.946 228 D HN 0.540 nan 8.370 nan 0.000 0.505 229 Y N 2.174 122.502 120.300 0.047 0.000 2.632 229 Y HA 0.233 4.788 4.550 0.008 0.000 0.329 229 Y C -0.242 175.699 175.900 0.069 0.000 1.174 229 Y CA -0.432 57.695 58.100 0.044 0.000 1.469 229 Y CB 0.389 38.872 38.460 0.038 0.000 1.242 229 Y HN -0.029 nan 8.280 nan 0.000 0.540 230 A N 4.946 127.361 122.820 -0.675 0.000 2.488 230 A HA 0.891 5.215 4.320 0.007 0.000 0.295 230 A C -1.615 175.581 177.584 -0.647 0.000 1.045 230 A CA -0.084 51.667 52.037 -0.478 0.000 0.703 230 A CB 0.804 19.682 19.000 -0.203 0.000 1.271 230 A HN 1.274 nan 8.150 nan 0.000 0.400 231 A N 2.059 124.584 122.820 -0.492 0.000 2.572 231 A HA 0.741 5.066 4.320 0.007 0.000 0.295 231 A C -0.439 177.024 177.584 -0.202 0.000 1.072 231 A CA -0.741 51.094 52.037 -0.337 0.000 0.691 231 A CB 1.002 19.838 19.000 -0.273 0.000 1.291 231 A HN 0.858 nan 8.150 nan 0.000 0.404 232 N N 0.546 119.150 118.700 -0.159 0.000 2.407 232 N HA -0.040 4.704 4.740 0.007 0.000 0.250 232 N C 1.103 176.549 175.510 -0.106 0.000 1.236 232 N CA -0.140 52.833 53.050 -0.128 0.000 0.879 232 N CB 0.671 39.099 38.487 -0.098 0.000 1.088 232 N HN 0.728 nan 8.380 nan 0.000 0.450 233 L N 4.359 125.493 121.223 -0.147 0.000 2.137 233 L HA -0.191 4.153 4.340 0.007 0.000 0.213 233 L C 1.825 178.772 176.870 0.128 0.000 1.085 233 L CA 1.833 56.611 54.840 -0.103 0.000 0.760 233 L CB -0.548 41.386 42.059 -0.208 0.000 0.893 233 L HN 0.666 nan 8.230 nan 0.000 0.434 234 E N -1.483 118.777 120.200 0.101 0.000 2.118 234 E HA -0.221 4.134 4.350 0.007 0.000 0.195 234 E C 1.797 178.411 176.600 0.023 0.000 0.992 234 E CA 1.478 57.946 56.400 0.114 0.000 0.804 234 E CB -0.105 29.625 29.700 0.050 0.000 0.741 234 E HN 0.471 nan 8.360 nan 0.000 0.458 235 M N -0.659 118.946 119.600 0.008 0.000 2.421 235 M HA 0.224 4.709 4.480 0.007 0.000 0.258 235 M C 0.594 176.918 176.300 0.039 0.000 1.122 235 M CA 0.017 55.317 55.300 0.001 0.000 1.078 235 M CB 0.131 32.726 32.600 -0.008 0.000 1.380 235 M HN -0.128 nan 8.290 nan 0.000 0.499 236 A N 2.303 125.158 122.820 0.059 0.000 2.546 236 A HA 0.320 4.644 4.320 0.007 0.000 0.243 236 A C 0.780 178.441 177.584 0.128 0.000 1.063 236 A CA 0.387 52.514 52.037 0.149 0.000 0.757 236 A CB -0.310 18.756 19.000 0.110 0.000 0.991 236 A HN 0.504 nan 8.150 nan 0.000 0.503 237 T N -0.127 114.521 114.554 0.156 0.000 2.949 237 T HA 0.811 5.166 4.350 0.007 0.000 0.287 237 T C -0.013 174.669 174.700 -0.029 0.000 1.034 237 T CA -0.007 62.115 62.100 0.037 0.000 1.018 237 T CB 1.505 70.381 68.868 0.013 0.000 1.135 237 T HN 1.525 nan 8.240 nan 0.000 0.532 238 S N 0.452 116.131 115.700 -0.036 0.000 2.632 238 S HA 0.627 5.101 4.470 0.007 0.000 0.289 238 S C -0.764 173.824 174.600 -0.020 0.000 1.115 238 S CA -1.086 57.082 58.200 -0.053 0.000 0.889 238 S CB 1.075 64.271 63.200 -0.007 0.000 1.116 238 S HN 0.877 nan 8.310 nan 0.000 0.486 239 L N 2.824 124.026 121.223 -0.034 0.000 2.562 239 L HA 0.301 4.646 4.340 0.007 0.000 0.271 239 L C -0.837 176.075 176.870 0.070 0.000 1.167 239 L CA 0.352 55.187 54.840 -0.009 0.000 0.917 239 L CB -0.638 41.397 42.059 -0.041 0.000 1.187 239 L HN 0.752 nan 8.230 nan 0.000 0.482 240 Y N 4.321 124.597 120.300 -0.040 0.000 2.331 240 Y HA 0.535 5.089 4.550 0.008 0.000 0.338 240 Y C -0.433 175.453 175.900 -0.023 0.000 0.992 240 Y CA -0.823 57.262 58.100 -0.025 0.000 1.121 240 Y CB 1.150 39.596 38.460 -0.024 0.000 1.184 240 Y HN 0.667 nan 8.280 nan 0.000 0.469 241 T N 8.913 123.050 114.554 -0.695 0.000 2.809 241 T HA 0.330 4.684 4.350 0.007 0.000 0.296 241 T C -2.786 171.382 174.700 -0.887 0.000 1.015 241 T CA -1.528 60.189 62.100 -0.639 0.000 0.954 241 T CB 1.009 69.708 68.868 -0.281 0.000 0.950 241 T HN 0.453 nan 8.240 nan 0.000 0.450 242 P HA 0.141 nan 4.420 nan 0.000 0.261 242 P C -0.207 176.973 177.300 -0.200 0.000 1.203 242 P CA -0.017 62.825 63.100 -0.431 0.000 0.767 242 P CB 0.337 31.929 31.700 -0.181 0.000 0.785 243 K N 3.356 123.697 120.400 -0.098 0.000 3.157 243 K HA 0.107 4.431 4.320 0.007 0.000 0.173 243 K C -0.362 176.255 176.600 0.028 0.000 1.127 243 K CA -0.545 55.724 56.287 -0.030 0.000 0.849 243 K CB 0.402 32.875 32.500 -0.045 0.000 1.038 243 K HN 0.219 nan 8.250 nan 0.000 0.603 244 K N 1.704 122.121 120.400 0.030 0.000 2.491 244 K HA -0.014 4.311 4.320 0.007 0.000 0.279 244 K C -0.057 176.588 176.600 0.075 0.000 1.026 244 K CA 0.370 56.664 56.287 0.012 0.000 1.070 244 K CB 0.625 33.090 32.500 -0.059 0.000 0.887 244 K HN 0.412 nan 8.250 nan 0.000 0.481 245 S N 3.026 118.754 115.700 0.046 0.000 2.552 245 S HA -0.053 4.422 4.470 0.007 0.000 0.289 245 S C 0.422 175.050 174.600 0.047 0.000 1.304 245 S CA -0.039 58.207 58.200 0.077 0.000 1.063 245 S CB 0.318 63.541 63.200 0.038 0.000 0.848 245 S HN 0.649 nan 8.310 nan 0.000 0.499 246 H N 1.734 120.794 119.070 -0.016 0.000 2.551 246 H HA 0.319 4.879 4.556 0.007 0.000 0.271 246 H C 0.586 175.906 175.328 -0.012 0.000 0.984 246 H CA -0.063 55.976 56.048 -0.016 0.000 1.164 246 H CB 0.062 29.814 29.762 -0.016 0.000 1.437 246 H HN 0.729 nan 8.280 nan 0.000 0.550 247 E N 1.451 121.696 120.200 0.075 0.000 2.652 247 E HA -0.079 4.276 4.350 0.007 0.000 0.255 247 E C -0.282 176.325 176.600 0.012 0.000 0.952 247 E CA 0.183 56.605 56.400 0.036 0.000 0.947 247 E CB 0.482 30.196 29.700 0.023 0.000 0.912 247 E HN 0.208 nan 8.360 nan 0.000 0.489 248 T N 5.170 119.732 114.554 0.013 0.000 2.867 248 T HA -0.041 4.313 4.350 0.007 0.000 0.297 248 T C -0.013 174.683 174.700 -0.007 0.000 0.989 248 T CA 0.092 62.192 62.100 0.001 0.000 1.159 248 T CB 0.444 69.315 68.868 0.006 0.000 0.928 248 T HN 0.431 nan 8.240 nan 0.000 0.538 249 Q N 3.101 122.891 119.800 -0.017 0.000 2.271 249 Q HA 0.224 4.568 4.340 0.007 0.000 0.273 249 Q C -0.107 175.888 176.000 -0.009 0.000 1.051 249 Q CA 0.047 55.840 55.803 -0.017 0.000 0.901 249 Q CB 0.387 29.108 28.738 -0.028 0.000 1.174 249 Q HN 0.542 nan 8.270 nan 0.000 0.385 250 L N 1.674 122.894 121.223 -0.005 0.000 2.387 250 L HA 0.318 4.663 4.340 0.007 0.000 0.266 250 L C 0.050 176.921 176.870 0.002 0.000 1.059 250 L CA -1.097 53.743 54.840 -0.000 0.000 0.801 250 L CB 0.749 42.809 42.059 0.001 0.000 1.223 250 L HN 0.489 nan 8.230 nan 0.000 0.456 251 D N 1.652 122.056 120.400 0.006 0.000 2.390 251 D HA 0.173 4.818 4.640 0.007 0.000 0.249 251 D C 0.061 176.370 176.300 0.015 0.000 1.144 251 D CA -0.103 53.903 54.000 0.010 0.000 0.880 251 D CB 1.138 41.945 40.800 0.012 0.000 1.182 251 D HN 0.280 nan 8.370 nan 0.000 0.451 252 L N 1.866 123.100 121.223 0.018 0.000 2.559 252 L HA -0.063 4.281 4.340 0.007 0.000 0.282 252 L C 0.305 177.194 176.870 0.031 0.000 1.232 252 L CA 0.746 55.602 54.840 0.027 0.000 0.885 252 L CB 0.297 42.377 42.059 0.035 0.000 1.131 252 L HN 0.321 nan 8.230 nan 0.000 0.498 253 E N 4.140 124.363 120.200 0.038 0.000 2.238 253 E HA 0.326 4.680 4.350 0.007 0.000 0.267 253 E C -1.320 175.332 176.600 0.087 0.000 0.887 253 E CA -0.980 55.456 56.400 0.060 0.000 0.769 253 E CB 2.098 31.841 29.700 0.071 0.000 1.187 253 E HN 0.405 nan 8.360 nan 0.000 0.416 254 K N 3.142 123.602 120.400 0.100 0.000 2.185 254 K HA 0.527 4.851 4.320 0.007 0.000 0.269 254 K C -1.189 175.558 176.600 0.245 0.000 0.987 254 K CA -0.500 55.872 56.287 0.141 0.000 0.865 254 K CB 0.867 33.393 32.500 0.043 0.000 1.090 254 K HN 0.520 nan 8.250 nan 0.000 0.450 255 I N 2.512 123.305 120.570 0.371 0.000 2.533 255 I HA 0.440 4.614 4.170 0.007 0.000 0.290 255 I C -0.958 175.389 176.117 0.383 0.000 1.056 255 I CA -0.559 60.989 61.300 0.413 0.000 1.057 255 I CB 1.902 40.217 38.000 0.525 0.000 1.240 255 I HN 0.765 nan 8.210 nan 0.000 0.423 256 A N 4.540 127.495 122.820 0.225 0.000 2.515 256 A HA 0.418 4.742 4.320 0.007 0.000 0.263 256 A C 0.464 177.895 177.584 -0.255 0.000 1.096 256 A CA 0.512 52.408 52.037 -0.235 0.000 0.769 256 A CB -0.647 18.256 19.000 -0.162 0.000 1.040 256 A HN 0.760 nan 8.150 nan 0.000 0.505 257 T N 2.026 116.295 114.554 -0.476 0.000 3.390 257 T HA 0.482 4.836 4.350 0.007 0.000 0.351 257 T C -2.673 171.707 174.700 -0.534 0.000 1.759 257 T CA -1.797 59.779 62.100 -0.872 0.000 1.561 257 T CB 0.424 68.855 68.868 -0.729 0.000 1.011 257 T HN 0.457 nan 8.240 nan 0.000 0.689 258 P HA 0.224 nan 4.420 nan 0.000 0.267 258 P C 0.209 177.410 177.300 -0.164 0.000 1.205 258 P CA 0.484 63.454 63.100 -0.218 0.000 0.765 258 P CB 0.464 32.087 31.700 -0.127 0.000 0.828 259 E N -0.338 119.790 120.200 -0.120 0.000 2.722 259 E HA -0.152 4.202 4.350 0.007 0.000 0.265 259 E C -0.673 175.881 176.600 -0.077 0.000 1.081 259 E CA 0.787 57.142 56.400 -0.074 0.000 0.781 259 E CB -1.658 28.015 29.700 -0.045 0.000 1.372 259 E HN 0.229 nan 8.360 nan 0.000 0.423 260 V N -0.456 119.382 119.914 -0.126 0.000 2.357 260 V HA 0.667 4.792 4.120 0.007 0.000 0.284 260 V C 1.181 177.287 176.094 0.020 0.000 1.018 260 V CA 0.529 62.748 62.300 -0.135 0.000 0.841 260 V CB 1.490 33.070 31.823 -0.405 0.000 0.991 260 V HN 0.311 nan 8.190 nan 0.000 0.437 261 G N 2.955 111.781 108.800 0.045 0.000 2.448 261 G HA2 0.066 4.030 3.960 0.007 0.000 0.205 261 G HA3 0.066 4.030 3.960 0.007 0.000 0.205 261 G C 0.574 175.544 174.900 0.116 0.000 1.409 261 G CA 0.143 45.319 45.100 0.128 0.000 0.562 261 G HN 0.532 nan 8.290 nan 0.000 1.078 262 T N 2.373 116.964 114.554 0.062 0.000 2.898 262 T HA 0.205 4.559 4.350 0.007 0.000 0.301 262 T C 1.861 176.584 174.700 0.037 0.000 1.049 262 T CA -0.465 61.665 62.100 0.050 0.000 1.095 262 T CB 0.874 69.763 68.868 0.034 0.000 0.976 262 T HN -0.057 nan 8.240 nan 0.000 0.539 263 I N 1.898 122.493 120.570 0.041 0.000 2.208 263 I HA -0.175 3.999 4.170 0.007 0.000 0.245 263 I C 2.666 178.799 176.117 0.027 0.000 1.097 263 I CA 1.462 62.783 61.300 0.034 0.000 1.363 263 I CB -1.784 36.236 38.000 0.035 0.000 1.051 263 I HN 0.740 nan 8.210 nan 0.000 0.413 264 A N 0.551 123.385 122.820 0.024 0.000 1.902 264 A HA -0.205 4.119 4.320 0.007 0.000 0.217 264 A C 2.258 179.856 177.584 0.023 0.000 1.181 264 A CA 1.534 53.585 52.037 0.023 0.000 0.623 264 A CB -0.593 18.418 19.000 0.018 0.000 0.818 264 A HN 0.481 nan 8.150 nan 0.000 0.443 265 E N -0.285 119.923 120.200 0.014 0.000 2.058 265 E HA -0.150 4.204 4.350 0.007 0.000 0.194 265 E C 2.003 178.603 176.600 -0.000 0.000 0.997 265 E CA 1.474 57.877 56.400 0.004 0.000 0.801 265 E CB -0.374 29.316 29.700 -0.016 0.000 0.746 265 E HN 0.396 nan 8.360 nan 0.000 0.450 266 V N 1.571 121.462 119.914 -0.038 0.000 2.287 266 V HA -0.323 3.802 4.120 0.007 0.000 0.248 266 V C 2.371 178.563 176.094 0.164 0.000 1.053 266 V CA 1.944 64.233 62.300 -0.018 0.000 1.027 266 V CB -0.913 30.867 31.823 -0.071 0.000 0.646 266 V HN 0.345 nan 8.190 nan 0.000 0.447 267 A N 0.489 123.374 122.820 0.107 0.000 1.883 267 A HA -0.248 4.077 4.320 0.007 0.000 0.217 267 A C 2.073 179.718 177.584 0.102 0.000 1.186 267 A CA 2.230 54.333 52.037 0.110 0.000 0.624 267 A CB -0.708 18.328 19.000 0.059 0.000 0.822 267 A HN 0.590 nan 8.150 nan 0.000 0.444 268 N N -1.239 117.502 118.700 0.068 0.000 2.188 268 N HA -0.091 4.653 4.740 0.007 0.000 0.184 268 N C 1.382 176.898 175.510 0.011 0.000 1.018 268 N CA 1.308 54.380 53.050 0.036 0.000 0.858 268 N CB -0.571 37.931 38.487 0.025 0.000 0.989 268 N HN 0.550 nan 8.380 nan 0.000 0.426 269 F N 0.002 119.862 119.950 -0.150 0.000 2.146 269 F HA -0.027 4.505 4.527 0.007 0.000 0.298 269 F C 1.337 176.930 175.800 -0.344 0.000 1.096 269 F CA 1.194 59.003 58.000 -0.317 0.000 1.275 269 F CB -0.046 38.639 39.000 -0.526 0.000 1.008 269 F HN -0.116 nan 8.300 nan 0.000 0.480 270 F N 0.597 120.615 119.950 0.114 0.000 2.727 270 F HA 0.183 4.714 4.527 0.007 0.000 0.302 270 F C 0.473 176.268 175.800 -0.010 0.000 1.097 270 F CA 0.064 58.095 58.000 0.051 0.000 1.330 270 F CB -0.597 38.473 39.000 0.117 0.000 1.084 270 F HN -0.075 nan 8.300 nan 0.000 0.578 271 E N -0.133 120.139 120.200 0.120 0.000 2.287 271 E HA -0.127 4.227 4.350 0.007 0.000 0.229 271 E C -0.660 175.989 176.600 0.081 0.000 1.194 271 E CA 0.491 56.927 56.400 0.061 0.000 0.704 271 E CB -1.795 27.917 29.700 0.019 0.000 1.216 271 E HN 0.243 nan 8.360 nan 0.000 0.381 272 V N -3.645 116.329 119.914 0.100 0.000 3.167 272 V HA 0.655 4.780 4.120 0.007 0.000 0.310 272 V C -0.025 176.101 176.094 0.053 0.000 1.207 272 V CA -1.279 61.066 62.300 0.075 0.000 1.059 272 V CB 2.261 34.133 31.823 0.081 0.000 1.079 272 V HN 0.009 nan 8.190 nan 0.000 0.446 273 E N 1.408 121.627 120.200 0.032 0.000 2.331 273 E HA 0.354 4.709 4.350 0.007 0.000 0.272 273 E C -2.062 174.546 176.600 0.013 0.000 1.036 273 E CA -2.343 54.068 56.400 0.017 0.000 0.864 273 E CB 1.344 31.048 29.700 0.006 0.000 1.035 273 E HN 0.486 nan 8.360 nan 0.000 0.408 274 P HA -0.191 nan 4.420 nan 0.000 0.218 274 P C 0.877 178.155 177.300 -0.037 0.000 1.146 274 P CA 1.447 64.542 63.100 -0.009 0.000 0.820 274 P CB 0.309 32.000 31.700 -0.015 0.000 0.778 275 Q N -1.610 118.161 119.800 -0.049 0.000 2.436 275 Q HA -0.067 4.277 4.340 0.007 0.000 0.209 275 Q C 2.227 178.212 176.000 -0.025 0.000 0.965 275 Q CA 0.755 56.518 55.803 -0.066 0.000 0.910 275 Q CB -0.259 28.446 28.738 -0.055 0.000 0.980 275 Q HN 0.207 nan 8.270 nan 0.000 0.491 276 R N -0.013 120.483 120.500 -0.008 0.000 2.156 276 R HA 0.113 4.457 4.340 0.007 0.000 0.207 276 R C 0.032 176.337 176.300 0.007 0.000 1.040 276 R CA 0.057 56.159 56.100 0.003 0.000 1.013 276 R CB 0.323 30.623 30.300 -0.000 0.000 0.931 276 R HN 0.117 nan 8.270 nan 0.000 0.465 277 I N 1.717 122.292 120.570 0.007 0.000 2.634 277 I HA 0.048 4.222 4.170 0.007 0.000 0.284 277 I C 0.091 176.219 176.117 0.020 0.000 1.124 277 I CA 0.146 61.457 61.300 0.019 0.000 1.417 277 I CB 1.124 39.143 38.000 0.031 0.000 1.396 277 I HN 0.073 nan 8.210 nan 0.000 0.571 278 I N 6.182 126.767 120.570 0.025 0.000 2.339 278 I HA 0.229 4.403 4.170 0.007 0.000 0.290 278 I C 0.164 176.288 176.117 0.012 0.000 0.994 278 I CA -0.650 60.654 61.300 0.008 0.000 1.191 278 I CB 1.096 39.071 38.000 -0.043 0.000 1.343 278 I HN 0.507 nan 8.210 nan 0.000 0.458 279 K N 5.468 125.880 120.400 0.021 0.000 2.285 279 K HA 0.334 4.659 4.320 0.007 0.000 0.286 279 K C -0.745 175.862 176.600 0.011 0.000 1.072 279 K CA -0.230 56.074 56.287 0.029 0.000 0.913 279 K CB 0.682 33.210 32.500 0.046 0.000 1.067 279 K HN 0.571 nan 8.250 nan 0.000 0.479 280 S N 2.986 118.684 115.700 -0.004 0.000 2.429 280 S HA 0.339 4.813 4.470 0.007 0.000 0.302 280 S C -0.648 173.950 174.600 -0.002 0.000 1.115 280 S CA -0.885 57.306 58.200 -0.014 0.000 1.095 280 S CB 1.525 64.697 63.200 -0.047 0.000 0.987 280 S HN 0.355 nan 8.310 nan 0.000 0.474 281 V N 4.451 124.386 119.914 0.035 0.000 2.448 281 V HA 0.415 4.539 4.120 0.007 0.000 0.295 281 V C -0.207 175.914 176.094 0.044 0.000 1.025 281 V CA -0.796 61.479 62.300 -0.042 0.000 0.859 281 V CB 1.711 33.519 31.823 -0.025 0.000 0.988 281 V HN 0.782 nan 8.190 nan 0.000 0.431 282 L N 4.933 126.104 121.223 -0.086 0.000 2.292 282 L HA 0.614 4.959 4.340 0.007 0.000 0.284 282 L C -1.276 175.522 176.870 -0.120 0.000 1.065 282 L CA -0.019 54.843 54.840 0.036 0.000 0.806 282 L CB 1.138 43.245 42.059 0.079 0.000 1.175 282 L HN 0.523 nan 8.230 nan 0.000 0.431 283 F N 4.087 124.063 119.950 0.043 0.000 2.579 283 F HA 0.480 5.012 4.527 0.007 0.000 0.324 283 F C 0.192 176.031 175.800 0.066 0.000 1.058 283 F CA -0.829 57.200 58.000 0.048 0.000 0.944 283 F CB 1.763 40.789 39.000 0.043 0.000 1.245 283 F HN 0.127 nan 8.300 nan 0.000 0.477 284 I N 2.497 123.215 120.570 0.248 0.000 2.307 284 I HA 0.423 4.597 4.170 0.007 0.000 0.289 284 I C -0.231 176.007 176.117 0.202 0.000 1.021 284 I CA -0.634 60.776 61.300 0.182 0.000 1.224 284 I CB 0.502 38.575 38.000 0.122 0.000 1.376 284 I HN 0.579 nan 8.210 nan 0.000 0.470 285 A N 5.412 128.336 122.820 0.174 0.000 2.267 285 A HA 0.520 4.844 4.320 0.007 0.000 0.315 285 A C -0.018 177.644 177.584 0.129 0.000 1.297 285 A CA -0.427 51.696 52.037 0.142 0.000 0.865 285 A CB 0.190 19.245 19.000 0.091 0.000 1.165 285 A HN 0.763 nan 8.150 nan 0.000 0.513 286 D N 2.528 123.035 120.400 0.178 0.000 2.737 286 D HA -0.180 4.465 4.640 0.007 0.000 0.238 286 D C 0.484 176.867 176.300 0.139 0.000 1.157 286 D CA 1.758 55.877 54.000 0.198 0.000 0.694 286 D CB -1.162 39.716 40.800 0.130 0.000 1.021 286 D HN 0.934 nan 8.370 nan 0.000 0.420 287 E N -2.197 118.078 120.200 0.125 0.000 3.680 287 E HA -0.257 4.097 4.350 0.007 0.000 0.309 287 E C -0.009 176.637 176.600 0.077 0.000 0.793 287 E CA 1.417 57.867 56.400 0.083 0.000 1.083 287 E CB -0.251 29.488 29.700 0.064 0.000 1.548 287 E HN 0.479 nan 8.360 nan 0.000 0.456 288 E N 0.447 120.702 120.200 0.091 0.000 2.191 288 E HA 0.294 4.648 4.350 0.007 0.000 0.274 288 E C -2.430 174.231 176.600 0.103 0.000 0.948 288 E CA -2.198 54.252 56.400 0.084 0.000 0.802 288 E CB 1.298 31.047 29.700 0.081 0.000 1.137 288 E HN -0.062 nan 8.360 nan 0.000 0.397 289 P HA 0.154 nan 4.420 nan 0.000 0.281 289 P C -0.520 176.857 177.300 0.129 0.000 1.252 289 P CA -0.316 62.849 63.100 0.108 0.000 0.778 289 P CB 0.771 32.518 31.700 0.078 0.000 0.895 290 V N 5.401 125.425 119.914 0.182 0.000 2.443 290 V HA 0.347 4.471 4.120 0.007 0.000 0.293 290 V C 0.249 176.490 176.094 0.245 0.000 1.021 290 V CA -0.582 61.846 62.300 0.213 0.000 0.848 290 V CB 1.632 33.595 31.823 0.233 0.000 0.998 290 V HN 0.593 nan 8.190 nan 0.000 0.424 291 M N 5.829 125.527 119.600 0.164 0.000 2.188 291 M HA 0.640 5.125 4.480 0.007 0.000 0.357 291 M C -1.373 175.015 176.300 0.147 0.000 1.204 291 M CA -0.253 55.134 55.300 0.145 0.000 1.095 291 M CB 1.391 34.020 32.600 0.049 0.000 1.604 291 M HN 0.438 nan 8.290 nan 0.000 0.464 292 V N 6.731 126.755 119.914 0.184 0.000 2.448 292 V HA 0.420 4.545 4.120 0.007 0.000 0.295 292 V C -0.343 175.790 176.094 0.065 0.000 1.025 292 V CA -0.753 61.617 62.300 0.116 0.000 0.859 292 V CB 1.608 33.486 31.823 0.093 0.000 0.988 292 V HN 0.794 nan 8.190 nan 0.000 0.431 293 L N 6.199 127.430 121.223 0.012 0.000 2.275 293 L HA 0.737 5.081 4.340 0.007 0.000 0.288 293 L C -0.169 176.727 176.870 0.044 0.000 1.046 293 L CA -0.679 54.157 54.840 -0.006 0.000 0.805 293 L CB 1.471 43.487 42.059 -0.072 0.000 1.193 293 L HN 0.571 nan 8.230 nan 0.000 0.426 294 V N 0.536 120.488 119.914 0.063 0.000 2.960 294 V HA 0.574 4.699 4.120 0.007 0.000 0.315 294 V C -0.027 176.124 176.094 0.095 0.000 1.087 294 V CA -1.175 61.189 62.300 0.107 0.000 0.982 294 V CB 1.854 33.760 31.823 0.139 0.000 1.039 294 V HN 0.807 nan 8.190 nan 0.000 0.437 295 R N 1.169 121.734 120.500 0.109 0.000 2.643 295 R HA 0.307 4.651 4.340 0.007 0.000 0.270 295 R C 1.562 177.825 176.300 -0.063 0.000 1.061 295 R CA 0.734 56.831 56.100 -0.005 0.000 1.107 295 R CB 0.953 31.201 30.300 -0.086 0.000 0.999 295 R HN 1.131 nan 8.270 nan 0.000 0.460 296 G N 2.049 110.814 108.800 -0.057 0.000 2.485 296 G HA2 -0.281 3.683 3.960 0.007 0.000 0.221 296 G HA3 -0.281 3.683 3.960 0.007 0.000 0.221 296 G C 0.633 175.510 174.900 -0.038 0.000 1.115 296 G CA 0.980 46.065 45.100 -0.025 0.000 0.751 296 G HN 0.865 nan 8.290 nan 0.000 0.567 297 D N -0.800 119.511 120.400 -0.149 0.000 2.319 297 D HA 0.055 4.700 4.640 0.007 0.000 0.230 297 D C 0.459 176.798 176.300 0.065 0.000 1.094 297 D CA -0.044 53.899 54.000 -0.096 0.000 0.856 297 D CB -0.401 40.302 40.800 -0.161 0.000 0.915 297 D HN 0.505 nan 8.370 nan 0.000 0.517 298 H N -0.729 118.381 119.070 0.068 0.000 2.812 298 H HA 0.470 5.031 4.556 0.007 0.000 0.355 298 H C -0.725 174.674 175.328 0.118 0.000 1.207 298 H CA -1.109 54.995 56.048 0.093 0.000 1.217 298 H CB 1.644 31.454 29.762 0.081 0.000 1.874 298 H HN -0.135 nan 8.280 nan 0.000 0.581 299 D N 0.795 121.384 120.400 0.314 0.000 2.575 299 D HA 0.178 4.823 4.640 0.007 0.000 0.236 299 D C -0.522 175.923 176.300 0.242 0.000 1.075 299 D CA -0.605 53.579 54.000 0.307 0.000 0.860 299 D CB 2.806 43.864 40.800 0.430 0.000 1.475 299 D HN 0.105 nan 8.370 nan 0.000 0.474 300 V N 2.449 122.465 119.914 0.170 0.000 2.529 300 V HA -0.008 4.116 4.120 0.007 0.000 0.292 300 V C 0.824 176.775 176.094 -0.239 0.000 1.028 300 V CA -0.184 62.126 62.300 0.018 0.000 1.074 300 V CB 0.275 32.206 31.823 0.180 0.000 0.958 300 V HN 0.423 nan 8.190 nan 0.000 0.481 301 N N 4.712 123.027 118.700 -0.643 0.000 2.415 301 N HA 0.033 4.778 4.740 0.007 0.000 0.246 301 N C 1.099 176.281 175.510 -0.546 0.000 1.078 301 N CA -0.294 52.038 53.050 -1.197 0.000 0.942 301 N CB 0.924 38.706 38.487 -1.176 0.000 1.140 301 N HN 0.818 nan 8.380 nan 0.000 0.501 302 D N 2.819 123.032 120.400 -0.311 0.000 2.218 302 D HA -0.133 4.512 4.640 0.007 0.000 0.204 302 D C 1.227 177.424 176.300 -0.171 0.000 0.976 302 D CA 0.821 54.727 54.000 -0.158 0.000 0.853 302 D CB 0.217 41.089 40.800 0.120 0.000 0.939 302 D HN 0.252 nan 8.370 nan 0.000 0.481 303 V N 1.039 120.858 119.914 -0.158 0.000 2.346 303 V HA -0.184 3.940 4.120 0.007 0.000 0.244 303 V C 2.647 178.654 176.094 -0.146 0.000 1.037 303 V CA 1.490 63.722 62.300 -0.113 0.000 1.029 303 V CB -0.498 31.290 31.823 -0.059 0.000 0.663 303 V HN 0.101 nan 8.190 nan 0.000 0.454 304 K N -0.285 119.994 120.400 -0.202 0.000 2.113 304 K HA -0.230 4.095 4.320 0.007 0.000 0.208 304 K C 2.080 178.591 176.600 -0.149 0.000 1.047 304 K CA 1.598 57.782 56.287 -0.172 0.000 0.928 304 K CB -0.381 31.985 32.500 -0.223 0.000 0.716 304 K HN 0.253 nan 8.250 nan 0.000 0.446 305 L N 1.791 122.878 121.223 -0.226 0.000 2.005 305 L HA -0.162 4.182 4.340 0.007 0.000 0.207 305 L C 2.211 178.988 176.870 -0.155 0.000 1.072 305 L CA 1.837 56.537 54.840 -0.233 0.000 0.744 305 L CB -0.467 41.316 42.059 -0.460 0.000 0.895 305 L HN 0.007 nan 8.230 nan 0.000 0.433 306 K N -0.652 119.646 120.400 -0.170 0.000 2.044 306 K HA -0.224 4.100 4.320 0.007 0.000 0.210 306 K C 1.832 178.361 176.600 -0.117 0.000 1.049 306 K CA 1.906 58.115 56.287 -0.129 0.000 0.927 306 K CB -0.111 32.329 32.500 -0.101 0.000 0.713 306 K HN 0.415 nan 8.250 nan 0.000 0.443 307 N N 0.124 118.768 118.700 -0.093 0.000 2.244 307 N HA -0.141 4.603 4.740 0.007 0.000 0.183 307 N C 1.469 176.935 175.510 -0.073 0.000 1.016 307 N CA 0.848 53.851 53.050 -0.078 0.000 0.866 307 N CB -0.380 38.075 38.487 -0.053 0.000 0.980 307 N HN 0.197 nan 8.380 nan 0.000 0.430 308 F N 1.568 121.402 119.950 -0.193 0.000 2.084 308 F HA 0.034 4.566 4.527 0.007 0.000 0.296 308 F C 1.871 177.525 175.800 -0.244 0.000 1.111 308 F CA 1.087 58.952 58.000 -0.226 0.000 1.224 308 F CB -0.403 38.415 39.000 -0.304 0.000 0.991 308 F HN -0.088 nan 8.300 nan 0.000 0.471 309 L N 0.158 121.133 121.223 -0.413 0.000 2.291 309 L HA 0.079 4.423 4.340 0.007 0.000 0.214 309 L C 1.671 178.330 176.870 -0.352 0.000 1.120 309 L CA 0.845 55.400 54.840 -0.476 0.000 0.799 309 L CB -1.232 40.692 42.059 -0.224 0.000 0.925 309 L HN 0.472 nan 8.230 nan 0.000 0.446 310 G N 0.540 109.181 108.800 -0.264 0.000 2.246 310 G HA2 -0.234 3.731 3.960 0.007 0.000 0.273 310 G HA3 -0.234 3.731 3.960 0.007 0.000 0.273 310 G C 0.231 175.033 174.900 -0.163 0.000 1.055 310 G CA 0.149 45.131 45.100 -0.197 0.000 0.851 310 G HN 0.527 nan 8.290 nan 0.000 0.500 311 A N -0.730 121.999 122.820 -0.151 0.000 2.316 311 A HA 0.680 5.004 4.320 0.007 0.000 0.284 311 A C 1.058 178.530 177.584 -0.188 0.000 1.115 311 A CA 0.390 52.351 52.037 -0.127 0.000 0.812 311 A CB 0.633 19.585 19.000 -0.080 0.000 1.064 311 A HN 0.141 nan 8.150 nan 0.000 0.489 312 D N 0.098 120.328 120.400 -0.284 0.000 2.201 312 D HA 0.135 4.780 4.640 0.007 0.000 0.209 312 D C -0.546 175.286 176.300 -0.779 0.000 0.961 312 D CA 1.557 55.183 54.000 -0.623 0.000 0.861 312 D CB 0.025 40.238 40.800 -0.978 0.000 0.997 312 D HN 0.450 nan 8.370 nan 0.000 0.486 313 F N 0.315 120.271 119.950 0.010 0.000 2.518 313 F HA 0.486 5.017 4.527 0.007 0.000 0.323 313 F C -0.390 175.431 175.800 0.035 0.000 1.129 313 F CA -1.118 56.896 58.000 0.023 0.000 0.920 313 F CB 1.774 40.792 39.000 0.030 0.000 1.160 313 F HN -0.327 nan 8.300 nan 0.000 0.440 314 L N 3.956 125.302 121.223 0.205 0.000 2.436 314 L HA 0.675 5.019 4.340 0.007 0.000 0.268 314 L C -1.557 175.450 176.870 0.228 0.000 0.974 314 L CA -0.129 54.822 54.840 0.185 0.000 0.826 314 L CB 1.773 43.883 42.059 0.086 0.000 1.291 314 L HN 0.558 nan 8.230 nan 0.000 0.406 315 D N 3.820 124.385 120.400 0.276 0.000 2.990 315 D HA 0.203 4.848 4.640 0.007 0.000 0.227 315 D C -1.061 175.342 176.300 0.171 0.000 1.249 315 D CA -0.487 53.635 54.000 0.203 0.000 0.891 315 D CB 2.260 43.135 40.800 0.124 0.000 1.647 315 D HN 0.556 nan 8.370 nan 0.000 0.530 316 E N 0.918 121.094 120.200 -0.040 0.000 2.480 316 E HA 0.238 4.592 4.350 0.007 0.000 0.258 316 E C 0.157 176.646 176.600 -0.184 0.000 0.984 316 E CA 0.014 56.133 56.400 -0.469 0.000 0.930 316 E CB 0.818 30.230 29.700 -0.480 0.000 0.936 316 E HN 0.417 nan 8.360 nan 0.000 0.466 317 A N 3.568 126.290 122.820 -0.164 0.000 2.507 317 A HA 0.101 4.425 4.320 0.007 0.000 0.235 317 A C 0.617 178.327 177.584 0.210 0.000 1.070 317 A CA -0.088 51.978 52.037 0.049 0.000 0.768 317 A CB 0.178 19.236 19.000 0.097 0.000 1.011 317 A HN 0.673 nan 8.150 nan 0.000 0.502 318 T N -0.941 113.728 114.554 0.192 0.000 2.874 318 T HA 0.330 4.685 4.350 0.007 0.000 0.281 318 T C 0.846 175.558 174.700 0.020 0.000 0.994 318 T CA 0.320 62.540 62.100 0.200 0.000 1.015 318 T CB 0.996 69.897 68.868 0.056 0.000 1.028 318 T HN 0.676 nan 8.240 nan 0.000 0.523 319 E N 0.071 120.002 120.200 -0.448 0.000 2.130 319 E HA -0.208 4.146 4.350 0.007 0.000 0.196 319 E C 2.002 178.373 176.600 -0.381 0.000 0.998 319 E CA 1.680 57.533 56.400 -0.911 0.000 0.806 319 E CB -0.135 29.092 29.700 -0.788 0.000 0.738 319 E HN 0.855 nan 8.360 nan 0.000 0.459 320 E N -0.031 120.048 120.200 -0.202 0.000 2.077 320 E HA -0.239 4.115 4.350 0.007 0.000 0.193 320 E C 1.311 177.869 176.600 -0.070 0.000 0.989 320 E CA 1.484 57.817 56.400 -0.112 0.000 0.800 320 E CB -0.025 29.633 29.700 -0.070 0.000 0.746 320 E HN 0.321 nan 8.360 nan 0.000 0.452 321 D N 0.362 120.740 120.400 -0.036 0.000 2.097 321 D HA -0.163 4.481 4.640 0.007 0.000 0.195 321 D C 1.878 178.186 176.300 0.013 0.000 0.989 321 D CA 1.442 55.448 54.000 0.009 0.000 0.827 321 D CB -0.399 40.433 40.800 0.054 0.000 0.966 321 D HN 0.293 nan 8.370 nan 0.000 0.456 322 A N 1.239 124.067 122.820 0.013 0.000 1.883 322 A HA -0.214 4.110 4.320 0.007 0.000 0.217 322 A C 2.221 179.791 177.584 -0.023 0.000 1.186 322 A CA 1.457 53.514 52.037 0.034 0.000 0.624 322 A CB -0.534 18.502 19.000 0.058 0.000 0.822 322 A HN 0.109 nan 8.150 nan 0.000 0.444 323 R N -0.532 119.920 120.500 -0.079 0.000 2.091 323 R HA -0.197 4.148 4.340 0.007 0.000 0.238 323 R C 2.496 178.773 176.300 -0.037 0.000 1.136 323 R CA 1.976 58.035 56.100 -0.069 0.000 0.959 323 R CB -0.278 29.967 30.300 -0.092 0.000 0.856 323 R HN 0.787 nan 8.270 nan 0.000 0.437 324 R N -0.592 119.891 120.500 -0.028 0.000 2.127 324 R HA 0.043 4.388 4.340 0.007 0.000 0.217 324 R C 1.783 178.081 176.300 -0.003 0.000 1.074 324 R CA 0.828 56.919 56.100 -0.015 0.000 0.991 324 R CB -0.314 29.979 30.300 -0.012 0.000 0.895 324 R HN -0.045 nan 8.270 nan 0.000 0.450 325 V N 0.783 120.701 119.914 0.006 0.000 2.649 325 V HA 0.028 4.152 4.120 0.007 0.000 0.248 325 V C 1.802 177.903 176.094 0.012 0.000 1.054 325 V CA 1.238 63.548 62.300 0.016 0.000 1.073 325 V CB -0.054 31.789 31.823 0.034 0.000 0.699 325 V HN 0.310 nan 8.190 nan 0.000 0.463 326 L N -1.030 120.197 121.223 0.007 0.000 2.840 326 L HA 0.468 4.813 4.340 0.007 0.000 0.249 326 L C 1.664 178.529 176.870 -0.008 0.000 1.119 326 L CA 0.820 55.662 54.840 0.004 0.000 0.930 326 L CB 0.505 42.574 42.059 0.016 0.000 1.295 326 L HN 0.414 nan 8.230 nan 0.000 0.534 327 G N 0.616 109.407 108.800 -0.014 0.000 2.176 327 G HA2 -0.136 3.828 3.960 0.007 0.000 0.253 327 G HA3 -0.136 3.828 3.960 0.007 0.000 0.253 327 G C 0.130 175.017 174.900 -0.023 0.000 0.979 327 G CA 0.110 45.198 45.100 -0.019 0.000 0.641 327 G HN 0.591 nan 8.290 nan 0.000 0.530 328 A N -1.083 121.720 122.820 -0.027 0.000 2.606 328 A HA 0.948 5.273 4.320 0.007 0.000 0.293 328 A C 0.465 178.012 177.584 -0.061 0.000 1.082 328 A CA 0.553 52.569 52.037 -0.036 0.000 0.685 328 A CB 0.846 19.829 19.000 -0.028 0.000 1.284 328 A HN 1.794 nan 8.150 nan 0.000 0.408 329 G N -0.677 108.066 108.800 -0.095 0.000 2.616 329 G HA2 0.453 4.418 3.960 0.007 0.000 0.268 329 G HA3 0.453 4.418 3.960 0.007 0.000 0.268 329 G C 0.540 175.413 174.900 -0.045 0.000 1.213 329 G CA -0.460 44.527 45.100 -0.189 0.000 0.926 329 G HN 0.655 nan 8.290 nan 0.000 0.523 330 F N 0.295 120.228 119.950 -0.029 0.000 2.184 330 F HA -0.175 4.356 4.527 0.007 0.000 0.301 330 F C 2.798 178.592 175.800 -0.011 0.000 1.076 330 F CA 0.686 58.670 58.000 -0.026 0.000 1.295 330 F CB 0.018 39.002 39.000 -0.026 0.000 1.026 330 F HN 0.529 nan 8.300 nan 0.000 0.494 331 G N -1.156 107.746 108.800 0.170 0.000 2.471 331 G HA2 -0.148 3.816 3.960 0.007 0.000 0.219 331 G HA3 -0.148 3.816 3.960 0.007 0.000 0.219 331 G C 1.037 175.986 174.900 0.082 0.000 1.125 331 G CA 0.995 46.172 45.100 0.128 0.000 0.775 331 G HN 0.357 nan 8.290 nan 0.000 0.548 332 S N -0.196 115.489 115.700 -0.025 0.000 2.941 332 S HA 0.338 4.813 4.470 0.007 0.000 0.251 332 S C 0.278 174.779 174.600 -0.165 0.000 1.029 332 S CA -0.619 57.447 58.200 -0.222 0.000 1.062 332 S CB -0.004 63.099 63.200 -0.163 0.000 0.977 332 S HN 0.518 nan 8.310 nan 0.000 0.552 333 I N -1.213 119.322 120.570 -0.058 0.000 2.783 333 I HA 0.985 5.159 4.170 0.007 0.000 0.312 333 I C 0.305 176.394 176.117 -0.048 0.000 0.988 333 I CA -0.678 60.604 61.300 -0.030 0.000 1.182 333 I CB 1.252 39.274 38.000 0.036 0.000 1.368 333 I HN 0.133 nan 8.210 nan 0.000 0.511 334 G N 2.353 111.119 108.800 -0.057 0.000 2.506 334 G HA2 0.477 4.442 3.960 0.007 0.000 0.292 334 G HA3 0.477 4.442 3.960 0.007 0.000 0.292 334 G C -2.876 171.952 174.900 -0.121 0.000 1.425 334 G CA -0.638 44.403 45.100 -0.099 0.000 0.788 334 G HN 0.440 nan 8.290 nan 0.000 0.490 335 P HA 0.177 nan 4.420 nan 0.000 0.255 335 P C 0.240 177.501 177.300 -0.066 0.000 1.248 335 P CA 0.096 63.058 63.100 -0.230 0.000 0.807 335 P CB 0.610 31.934 31.700 -0.627 0.000 1.150 336 V N 1.442 121.341 119.914 -0.025 0.000 2.465 336 V HA 0.176 4.301 4.120 0.007 0.000 0.279 336 V C 0.548 176.660 176.094 0.030 0.000 1.045 336 V CA -0.446 61.893 62.300 0.064 0.000 0.938 336 V CB -0.491 31.378 31.823 0.076 0.000 0.986 336 V HN 0.225 nan 8.190 nan 0.000 0.467 337 N N 1.905 120.628 118.700 0.040 0.000 2.688 337 N HA -0.141 4.603 4.740 0.007 0.000 0.258 337 N C -0.590 174.923 175.510 0.005 0.000 1.016 337 N CA -0.127 52.933 53.050 0.017 0.000 0.747 337 N CB -0.538 37.953 38.487 0.007 0.000 0.895 337 N HN 0.422 nan 8.380 nan 0.000 0.543 338 V N 0.620 120.537 119.914 0.006 0.000 2.472 338 V HA 0.301 4.425 4.120 0.007 0.000 0.290 338 V C 0.897 176.989 176.094 -0.002 0.000 1.037 338 V CA -0.550 61.748 62.300 -0.003 0.000 0.908 338 V CB 1.875 33.692 31.823 -0.010 0.000 0.985 338 V HN 0.415 nan 8.190 nan 0.000 0.454 339 S N 2.494 118.192 115.700 -0.002 0.000 2.571 339 S HA -0.068 4.406 4.470 0.007 0.000 0.298 339 S C 1.221 175.818 174.600 -0.004 0.000 1.280 339 S CA 0.021 58.220 58.200 -0.002 0.000 1.052 339 S CB 0.272 63.472 63.200 0.001 0.000 0.799 339 S HN 0.847 nan 8.310 nan 0.000 0.501 340 E N 1.772 121.969 120.200 -0.005 0.000 2.333 340 E HA -0.133 4.221 4.350 0.007 0.000 0.198 340 E C 1.598 178.194 176.600 -0.006 0.000 1.007 340 E CA 1.238 57.633 56.400 -0.009 0.000 0.845 340 E CB -0.012 29.684 29.700 -0.007 0.000 0.766 340 E HN 0.735 nan 8.360 nan 0.000 0.507 341 D N 0.196 120.597 120.400 0.002 0.000 2.219 341 D HA -0.102 4.543 4.640 0.007 0.000 0.205 341 D C 0.451 176.760 176.300 0.015 0.000 0.970 341 D CA 0.377 54.383 54.000 0.010 0.000 0.851 341 D CB -0.181 40.627 40.800 0.015 0.000 0.943 341 D HN -0.009 nan 8.370 nan 0.000 0.488 342 V N 1.722 121.642 119.914 0.009 0.000 2.427 342 V HA 0.072 4.196 4.120 0.007 0.000 0.268 342 V C 0.698 176.784 176.094 -0.012 0.000 1.046 342 V CA -0.528 61.782 62.300 0.015 0.000 0.970 342 V CB 0.877 32.709 31.823 0.015 0.000 1.001 342 V HN -0.005 nan 8.190 nan 0.000 0.476 343 K N 5.733 126.134 120.400 0.002 0.000 2.297 343 K HA 0.531 4.855 4.320 0.007 0.000 0.286 343 K C -0.710 175.810 176.600 -0.132 0.000 1.053 343 K CA -0.175 56.065 56.287 -0.078 0.000 0.940 343 K CB 1.215 33.743 32.500 0.048 0.000 1.019 343 K HN 0.532 nan 8.250 nan 0.000 0.475 344 I N 3.879 124.257 120.570 -0.320 0.000 2.406 344 I HA 0.300 4.474 4.170 0.007 0.000 0.290 344 I C -0.842 174.960 176.117 -0.525 0.000 0.999 344 I CA -0.864 60.281 61.300 -0.258 0.000 1.124 344 I CB 0.823 38.733 38.000 -0.149 0.000 1.289 344 I HN 0.463 nan 8.210 nan 0.000 0.441 345 Y N 3.983 124.238 120.300 -0.076 0.000 2.602 345 Y HA 0.841 5.396 4.550 0.007 0.000 0.342 345 Y C 0.058 175.844 175.900 -0.190 0.000 1.029 345 Y CA -1.051 56.948 58.100 -0.169 0.000 1.080 345 Y CB 2.057 40.406 38.460 -0.184 0.000 1.284 345 Y HN 0.535 nan 8.280 nan 0.000 0.485 346 A N 1.018 123.779 122.820 -0.098 0.000 2.422 346 A HA 0.481 4.805 4.320 0.007 0.000 0.302 346 A C -1.440 176.151 177.584 0.012 0.000 1.041 346 A CA -0.817 51.193 52.037 -0.046 0.000 0.708 346 A CB 1.127 20.077 19.000 -0.082 0.000 1.257 346 A HN 0.776 nan 8.150 nan 0.000 0.414 347 D N 1.181 121.599 120.400 0.030 0.000 2.515 347 D HA 0.065 4.710 4.640 0.007 0.000 0.232 347 D C 1.370 177.721 176.300 0.086 0.000 1.157 347 D CA 0.273 54.276 54.000 0.006 0.000 0.871 347 D CB 0.391 41.197 40.800 0.010 0.000 1.200 347 D HN 0.423 nan 8.370 nan 0.000 0.466 348 L N 2.838 123.982 121.223 -0.132 0.000 2.064 348 L HA -0.314 4.031 4.340 0.007 0.000 0.216 348 L C 2.376 179.034 176.870 -0.354 0.000 1.077 348 L CA 1.819 56.418 54.840 -0.402 0.000 0.766 348 L CB -0.657 40.795 42.059 -1.012 0.000 0.890 348 L HN 0.587 nan 8.230 nan 0.000 0.435 349 A N -0.666 122.047 122.820 -0.179 0.000 2.019 349 A HA -0.114 4.211 4.320 0.007 0.000 0.219 349 A C 2.281 179.921 177.584 0.094 0.000 1.164 349 A CA 1.542 53.617 52.037 0.064 0.000 0.644 349 A CB -0.684 18.435 19.000 0.198 0.000 0.805 349 A HN 0.241 nan 8.150 nan 0.000 0.449 350 V N -0.053 119.941 119.914 0.132 0.000 2.626 350 V HA -0.259 3.865 4.120 0.007 0.000 0.252 350 V C 2.541 178.743 176.094 0.180 0.000 1.067 350 V CA 2.087 64.523 62.300 0.226 0.000 1.081 350 V CB -0.673 31.369 31.823 0.365 0.000 0.686 350 V HN 0.782 nan 8.190 nan 0.000 0.468 351 Q N -0.488 119.245 119.800 -0.113 0.000 2.311 351 Q HA -0.153 4.191 4.340 0.007 0.000 0.203 351 Q C 1.315 177.193 176.000 -0.202 0.000 0.954 351 Q CA 1.027 56.534 55.803 -0.494 0.000 0.885 351 Q CB 0.116 28.123 28.738 -1.219 0.000 0.963 351 Q HN 0.590 nan 8.270 nan 0.000 0.471 352 D N 0.211 120.575 120.400 -0.060 0.000 2.340 352 D HA 0.075 4.720 4.640 0.007 0.000 0.220 352 D C 0.134 176.442 176.300 0.013 0.000 1.039 352 D CA 0.228 54.227 54.000 -0.003 0.000 0.866 352 D CB 0.275 41.115 40.800 0.068 0.000 0.913 352 D HN 0.273 nan 8.370 nan 0.000 0.523 353 L N 0.779 122.021 121.223 0.032 0.000 2.417 353 L HA 0.388 4.733 4.340 0.007 0.000 0.268 353 L C 0.383 177.270 176.870 0.029 0.000 1.158 353 L CA -0.396 54.474 54.840 0.051 0.000 0.819 353 L CB 0.998 43.118 42.059 0.102 0.000 1.112 353 L HN -0.122 nan 8.230 nan 0.000 0.458 354 A N 2.102 124.937 122.820 0.025 0.000 2.414 354 A HA 0.511 4.836 4.320 0.007 0.000 0.306 354 A C -0.307 177.288 177.584 0.018 0.000 1.054 354 A CA -0.679 51.364 52.037 0.010 0.000 0.724 354 A CB 0.999 19.996 19.000 -0.004 0.000 1.267 354 A HN 0.807 nan 8.150 nan 0.000 0.418 355 N N -0.622 118.087 118.700 0.016 0.000 2.688 355 N HA -0.179 4.566 4.740 0.007 0.000 0.258 355 N C 0.219 175.730 175.510 0.002 0.000 1.016 355 N CA 1.101 54.155 53.050 0.006 0.000 0.747 355 N CB -1.272 37.210 38.487 -0.009 0.000 0.895 355 N HN 1.232 nan 8.380 nan 0.000 0.543 356 A N 0.082 122.927 122.820 0.040 0.000 2.259 356 A HA 0.752 5.077 4.320 0.007 0.000 0.278 356 A C 0.633 178.213 177.584 -0.006 0.000 1.107 356 A CA -0.347 51.712 52.037 0.037 0.000 0.828 356 A CB 0.703 19.767 19.000 0.107 0.000 1.111 356 A HN 0.332 nan 8.150 nan 0.000 0.498 357 I N 0.231 120.789 120.570 -0.020 0.000 2.433 357 I HA 0.510 4.685 4.170 0.007 0.000 0.292 357 I C -0.308 175.847 176.117 0.063 0.000 1.001 357 I CA -0.747 60.532 61.300 -0.034 0.000 1.119 357 I CB 1.878 39.791 38.000 -0.146 0.000 1.289 357 I HN 0.551 nan 8.210 nan 0.000 0.438 358 V N 1.955 121.930 119.914 0.102 0.000 3.074 358 V HA 0.868 4.992 4.120 0.007 0.000 0.314 358 V C 0.309 176.484 176.094 0.134 0.000 1.117 358 V CA -0.763 61.589 62.300 0.086 0.000 1.014 358 V CB 1.431 33.224 31.823 -0.050 0.000 1.057 358 V HN 0.785 nan 8.190 nan 0.000 0.438 359 G N 0.442 109.232 108.800 -0.016 0.000 2.491 359 G HA2 0.475 4.439 3.960 0.007 0.000 0.238 359 G HA3 0.475 4.439 3.960 0.007 0.000 0.238 359 G C 0.814 175.611 174.900 -0.172 0.000 1.277 359 G CA -0.019 44.864 45.100 -0.361 0.000 0.851 359 G HN 1.775 nan 8.290 nan 0.000 0.573 360 A N 1.921 124.644 122.820 -0.162 0.000 2.251 360 A HA 0.179 4.503 4.320 0.007 0.000 0.209 360 A C 1.480 179.034 177.584 -0.049 0.000 1.187 360 A CA 0.589 52.598 52.037 -0.047 0.000 0.823 360 A CB -0.287 18.726 19.000 0.022 0.000 0.846 360 A HN 0.794 nan 8.150 nan 0.000 0.486 361 N N -0.599 118.063 118.700 -0.064 0.000 2.800 361 N HA -0.161 4.583 4.740 0.007 0.000 0.250 361 N C -0.172 175.323 175.510 -0.025 0.000 1.078 361 N CA 1.557 54.583 53.050 -0.040 0.000 0.804 361 N CB -1.158 37.309 38.487 -0.032 0.000 1.135 361 N HN 0.893 nan 8.380 nan 0.000 0.565 362 E N 0.681 120.880 120.200 -0.002 0.000 2.260 362 E HA 0.208 4.562 4.350 0.007 0.000 0.266 362 E C -1.280 175.393 176.600 0.122 0.000 0.887 362 E CA -0.618 55.814 56.400 0.053 0.000 0.777 362 E CB 0.964 30.675 29.700 0.018 0.000 1.205 362 E HN -0.047 nan 8.360 nan 0.000 0.414 363 D N 2.548 122.990 120.400 0.070 0.000 2.525 363 D HA 0.119 4.763 4.640 0.007 0.000 0.235 363 D C 1.099 177.411 176.300 0.019 0.000 1.137 363 D CA 1.969 55.982 54.000 0.022 0.000 0.868 363 D CB 0.875 41.672 40.800 -0.004 0.000 1.180 363 D HN 0.833 nan 8.370 nan 0.000 0.465 364 G N 1.371 110.118 108.800 -0.088 0.000 2.148 364 G HA2 -0.282 3.683 3.960 0.007 0.000 0.254 364 G HA3 -0.282 3.683 3.960 0.007 0.000 0.254 364 G C -0.286 174.326 174.900 -0.480 0.000 0.981 364 G CA 0.221 45.162 45.100 -0.265 0.000 0.670 364 G HN 0.465 nan 8.290 nan 0.000 0.528 365 Y N -0.853 119.404 120.300 -0.070 0.000 2.477 365 Y HA 0.733 5.287 4.550 0.007 0.000 0.347 365 Y C 0.421 176.240 175.900 -0.135 0.000 0.981 365 Y CA -0.962 57.118 58.100 -0.032 0.000 1.033 365 Y CB 1.807 40.254 38.460 -0.023 0.000 1.245 365 Y HN 0.251 nan 8.280 nan 0.000 0.455 366 H N 1.132 120.326 119.070 0.207 0.000 2.797 366 H HA 0.711 5.271 4.556 0.007 0.000 0.362 366 H C -1.107 174.333 175.328 0.186 0.000 1.183 366 H CA -0.840 55.323 56.048 0.192 0.000 1.197 366 H CB 1.529 31.447 29.762 0.259 0.000 1.835 366 H HN 0.450 nan 8.280 nan 0.000 0.567 367 L N 0.714 122.058 121.223 0.201 0.000 2.334 367 L HA 0.566 4.910 4.340 0.007 0.000 0.273 367 L C -0.247 176.644 176.870 0.036 0.000 1.013 367 L CA -0.558 54.349 54.840 0.113 0.000 0.816 367 L CB 2.067 44.168 42.059 0.070 0.000 1.278 367 L HN 0.559 nan 8.230 nan 0.000 0.431 368 T N 0.496 115.034 114.554 -0.027 0.000 2.916 368 T HA 0.338 4.692 4.350 0.007 0.000 0.292 368 T C -0.031 174.633 174.700 -0.060 0.000 1.055 368 T CA -0.437 61.567 62.100 -0.160 0.000 1.009 368 T CB 1.304 69.997 68.868 -0.292 0.000 1.118 368 T HN 0.673 nan 8.240 nan 0.000 0.497 369 N N -0.041 118.621 118.700 -0.063 0.000 2.776 369 N HA -0.128 4.617 4.740 0.007 0.000 0.249 369 N C -0.480 175.043 175.510 0.021 0.000 1.111 369 N CA 0.339 53.379 53.050 -0.017 0.000 0.711 369 N CB -1.668 36.812 38.487 -0.012 0.000 1.065 369 N HN 0.369 nan 8.380 nan 0.000 0.556 370 V N 1.229 121.174 119.914 0.051 0.000 2.455 370 V HA 0.181 4.305 4.120 0.007 0.000 0.273 370 V C 0.667 176.850 176.094 0.149 0.000 1.045 370 V CA -0.345 62.032 62.300 0.129 0.000 0.976 370 V CB 1.080 33.012 31.823 0.182 0.000 0.993 370 V HN 0.157 nan 8.190 nan 0.000 0.475 371 N N 6.036 124.783 118.700 0.079 0.000 2.372 371 N HA 0.388 5.132 4.740 0.007 0.000 0.291 371 N C -2.824 172.536 175.510 -0.251 0.000 1.024 371 N CA -1.488 51.548 53.050 -0.024 0.000 0.873 371 N CB 2.428 40.886 38.487 -0.048 0.000 1.206 371 N HN 0.297 nan 8.380 nan 0.000 0.486 372 P HA -0.030 nan 4.420 nan 0.000 0.263 372 P C 0.063 177.066 177.300 -0.495 0.000 1.175 372 P CA 0.691 63.325 63.100 -0.777 0.000 0.761 372 P CB 0.540 32.084 31.700 -0.260 0.000 0.794 373 D N 0.329 120.387 120.400 -0.569 0.000 2.593 373 D HA -0.244 4.401 4.640 0.007 0.000 0.176 373 D C 1.505 177.690 176.300 -0.193 0.000 1.580 373 D CA 1.772 55.614 54.000 -0.264 0.000 1.831 373 D CB -1.090 39.633 40.800 -0.129 0.000 1.384 373 D HN 0.500 nan 8.370 nan 0.000 0.479 374 R N 0.941 121.327 120.500 -0.190 0.000 2.061 374 R HA -0.114 4.230 4.340 0.007 0.000 0.230 374 R C 1.385 177.632 176.300 -0.088 0.000 1.140 374 R CA 2.192 58.224 56.100 -0.113 0.000 0.940 374 R CB 0.091 30.339 30.300 -0.086 0.000 0.839 374 R HN 0.168 nan 8.270 nan 0.000 0.429 375 D N -0.912 119.424 120.400 -0.107 0.000 2.380 375 D HA 0.069 4.714 4.640 0.007 0.000 0.212 375 D C -0.063 176.317 176.300 0.132 0.000 1.021 375 D CA 0.475 54.494 54.000 0.032 0.000 0.884 375 D CB 0.559 41.431 40.800 0.120 0.000 1.001 375 D HN 0.188 nan 8.370 nan 0.000 0.506 376 F N -0.124 119.831 119.950 0.007 0.000 2.619 376 F HA 0.617 5.149 4.527 0.008 0.000 0.308 376 F C -1.643 174.156 175.800 -0.003 0.000 1.097 376 F CA -1.281 56.716 58.000 -0.005 0.000 0.953 376 F CB 1.124 40.120 39.000 -0.007 0.000 1.287 376 F HN -0.449 nan 8.300 nan 0.000 0.446 377 Q N 3.171 123.017 119.800 0.077 0.000 2.464 377 Q HA 0.494 4.839 4.340 0.007 0.000 0.256 377 Q C -2.749 173.253 176.000 0.002 0.000 1.020 377 Q CA -1.742 54.052 55.803 -0.016 0.000 0.716 377 Q CB 1.432 30.151 28.738 -0.032 0.000 1.230 377 Q HN 0.395 nan 8.270 nan 0.000 0.494 378 P HA 0.027 nan 4.420 nan 0.000 0.268 378 P C 0.507 177.654 177.300 -0.255 0.000 1.208 378 P CA -0.389 62.580 63.100 -0.219 0.000 0.777 378 P CB 0.718 32.095 31.700 -0.538 0.000 0.875 379 I N -0.485 119.878 120.570 -0.345 0.000 2.163 379 I HA -0.132 4.042 4.170 0.007 0.000 0.243 379 I C 1.293 177.360 176.117 -0.084 0.000 1.085 379 I CA 1.925 63.080 61.300 -0.242 0.000 1.347 379 I CB -1.414 36.350 38.000 -0.394 0.000 1.044 379 I HN 0.498 nan 8.210 nan 0.000 0.408 380 S N -2.219 113.446 115.700 -0.060 0.000 2.688 380 S HA 0.520 4.994 4.470 0.007 0.000 0.275 380 S C -1.252 173.230 174.600 -0.197 0.000 1.175 380 S CA -0.844 57.348 58.200 -0.014 0.000 0.818 380 S CB 1.603 64.899 63.200 0.160 0.000 1.157 380 S HN 0.021 nan 8.310 nan 0.000 0.482 381 Y N 0.877 121.181 120.300 0.007 0.000 2.331 381 Y HA 0.662 5.216 4.550 0.007 0.000 0.338 381 Y C 0.523 176.325 175.900 -0.164 0.000 0.992 381 Y CA -0.306 57.756 58.100 -0.063 0.000 1.121 381 Y CB 1.350 39.779 38.460 -0.051 0.000 1.184 381 Y HN 0.590 nan 8.280 nan 0.000 0.469 382 E N 0.964 121.078 120.200 -0.143 0.000 2.410 382 E HA 0.117 4.472 4.350 0.007 0.000 0.269 382 E C -1.467 174.979 176.600 -0.256 0.000 0.937 382 E CA -0.992 55.220 56.400 -0.314 0.000 0.793 382 E CB 1.736 30.963 29.700 -0.788 0.000 1.314 382 E HN 0.497 nan 8.360 nan 0.000 0.447 383 D N 1.690 121.947 120.400 -0.237 0.000 2.383 383 D HA 0.103 4.747 4.640 0.007 0.000 0.245 383 D C 0.247 176.410 176.300 -0.228 0.000 1.263 383 D CA 0.224 54.103 54.000 -0.202 0.000 0.936 383 D CB -0.006 40.711 40.800 -0.138 0.000 1.053 383 D HN 0.310 nan 8.370 nan 0.000 0.507 384 L N 3.246 124.333 121.223 -0.227 0.000 2.920 384 L HA 0.175 4.519 4.340 0.007 0.000 0.257 384 L C 1.067 177.788 176.870 -0.248 0.000 1.150 384 L CA -0.280 54.409 54.840 -0.251 0.000 0.959 384 L CB 0.279 42.193 42.059 -0.242 0.000 1.321 384 L HN 0.222 nan 8.230 nan 0.000 0.555 385 R N -0.691 119.688 120.500 -0.203 0.000 2.573 385 R HA 0.432 4.777 4.340 0.007 0.000 0.272 385 R C -0.788 175.384 176.300 -0.214 0.000 1.009 385 R CA -0.596 55.399 56.100 -0.176 0.000 1.059 385 R CB 0.575 30.809 30.300 -0.111 0.000 1.112 385 R HN -0.266 nan 8.270 nan 0.000 0.517 386 F N 1.275 121.207 119.950 -0.030 0.000 2.518 386 F HA 0.099 4.630 4.527 0.007 0.000 0.359 386 F C 1.081 176.864 175.800 -0.029 0.000 1.118 386 F CA -0.610 57.386 58.000 -0.007 0.000 1.287 386 F CB 0.928 39.955 39.000 0.046 0.000 1.132 386 F HN 0.349 nan 8.300 nan 0.000 0.587 387 V N 0.993 121.064 119.914 0.260 0.000 3.051 387 V HA 0.292 4.417 4.120 0.007 0.000 0.306 387 V C -0.402 175.910 176.094 0.363 0.000 1.083 387 V CA -0.769 61.662 62.300 0.218 0.000 1.104 387 V CB 0.971 32.924 31.823 0.217 0.000 1.027 387 V HN 0.804 nan 8.190 nan 0.000 0.483 388 Q N 0.588 120.515 119.800 0.213 0.000 2.399 388 Q HA 0.453 4.797 4.340 0.007 0.000 0.276 388 Q C -0.811 175.067 176.000 -0.203 0.000 1.098 388 Q CA -0.824 54.989 55.803 0.017 0.000 0.827 388 Q CB 2.404 31.141 28.738 -0.002 0.000 1.386 388 Q HN 0.833 nan 8.270 nan 0.000 0.443 389 E N 0.013 119.755 120.200 -0.763 0.000 2.414 389 E HA 0.119 4.474 4.350 0.007 0.000 0.263 389 E C 0.530 176.992 176.600 -0.231 0.000 1.000 389 E CA 0.893 56.917 56.400 -0.628 0.000 0.914 389 E CB 0.314 29.595 29.700 -0.698 0.000 0.948 389 E HN 0.932 nan 8.360 nan 0.000 0.444 390 G N 3.034 111.761 108.800 -0.121 0.000 2.217 390 G HA2 -0.226 3.739 3.960 0.007 0.000 0.246 390 G HA3 -0.226 3.739 3.960 0.007 0.000 0.246 390 G C 0.002 174.888 174.900 -0.024 0.000 0.990 390 G CA -0.010 45.051 45.100 -0.065 0.000 0.627 390 G HN 0.570 nan 8.290 nan 0.000 0.522 391 D N 2.735 123.135 120.400 -0.001 0.000 2.443 391 D HA 0.401 5.045 4.640 0.007 0.000 0.239 391 D C -1.706 174.600 176.300 0.010 0.000 1.136 391 D CA -0.874 53.139 54.000 0.022 0.000 0.879 391 D CB 1.044 41.875 40.800 0.050 0.000 1.195 391 D HN 0.205 nan 8.370 nan 0.000 0.443 392 P HA -0.027 nan 4.420 nan 0.000 0.267 392 P C -0.137 177.131 177.300 -0.053 0.000 1.205 392 P CA -0.214 62.873 63.100 -0.022 0.000 0.765 392 P CB 0.580 32.267 31.700 -0.022 0.000 0.828 393 S N 4.876 120.532 115.700 -0.072 0.000 2.573 393 S HA 0.009 4.484 4.470 0.007 0.000 0.297 393 S C -0.957 173.494 174.600 -0.250 0.000 1.280 393 S CA -0.859 57.234 58.200 -0.179 0.000 1.061 393 S CB -0.299 62.838 63.200 -0.105 0.000 0.812 393 S HN 0.363 nan 8.310 nan 0.000 0.500 394 P HA -0.048 nan 4.420 nan 0.000 0.230 394 P C 0.332 177.509 177.300 -0.205 0.000 1.158 394 P CA 0.824 63.746 63.100 -0.296 0.000 0.769 394 P CB -0.156 31.319 31.700 -0.374 0.000 0.807 395 D N -1.535 118.736 120.400 -0.215 0.000 2.340 395 D HA 0.116 4.760 4.640 0.007 0.000 0.220 395 D C 1.537 177.801 176.300 -0.060 0.000 1.039 395 D CA 0.542 54.484 54.000 -0.097 0.000 0.866 395 D CB -0.856 39.917 40.800 -0.045 0.000 0.913 395 D HN 0.226 nan 8.370 nan 0.000 0.523 396 G N 0.260 109.017 108.800 -0.072 0.000 2.176 396 G HA2 -0.266 3.698 3.960 0.007 0.000 0.253 396 G HA3 -0.266 3.698 3.960 0.007 0.000 0.253 396 G C -0.198 174.683 174.900 -0.031 0.000 0.979 396 G CA -0.133 44.939 45.100 -0.046 0.000 0.641 396 G HN 0.370 nan 8.290 nan 0.000 0.530 397 N N 1.618 120.302 118.700 -0.026 0.000 2.609 397 N HA 0.544 5.289 4.740 0.007 0.000 0.234 397 N C 0.851 176.364 175.510 0.004 0.000 1.001 397 N CA 1.047 54.096 53.050 -0.002 0.000 0.926 397 N CB 0.873 39.371 38.487 0.018 0.000 1.130 397 N HN 1.507 nan 8.380 nan 0.000 0.510 398 G N 0.044 108.844 108.800 0.000 0.000 2.681 398 G HA2 -0.161 3.804 3.960 0.007 0.000 0.220 398 G HA3 -0.161 3.804 3.960 0.007 0.000 0.220 398 G C -0.543 174.353 174.900 -0.008 0.000 1.353 398 G CA -0.181 44.922 45.100 0.005 0.000 0.872 398 G HN 0.803 nan 8.290 nan 0.000 0.557 399 V N -2.606 117.303 119.914 -0.008 0.000 3.126 399 V HA 0.864 4.988 4.120 0.007 0.000 0.314 399 V C 0.454 176.535 176.094 -0.022 0.000 1.138 399 V CA -1.328 60.962 62.300 -0.016 0.000 1.034 399 V CB 1.874 33.683 31.823 -0.024 0.000 1.075 399 V HN 1.088 nan 8.190 nan 0.000 0.442 400 L N 2.634 123.858 121.223 0.001 0.000 2.281 400 L HA 0.748 5.093 4.340 0.007 0.000 0.285 400 L C 0.572 177.420 176.870 -0.036 0.000 1.074 400 L CA -0.075 54.783 54.840 0.030 0.000 0.817 400 L CB 1.071 43.242 42.059 0.187 0.000 1.168 400 L HN 1.010 nan 8.230 nan 0.000 0.434 401 A N 3.814 126.447 122.820 -0.311 0.000 2.294 401 A HA 0.825 5.150 4.320 0.007 0.000 0.330 401 A C -1.064 176.404 177.584 -0.192 0.000 1.133 401 A CA -0.363 51.447 52.037 -0.378 0.000 0.836 401 A CB 0.892 19.463 19.000 -0.714 0.000 1.190 401 A HN 0.451 nan 8.150 nan 0.000 0.492 402 F N -0.086 119.735 119.950 -0.215 0.000 2.495 402 F HA 0.743 5.275 4.527 0.007 0.000 0.327 402 F C 0.722 176.611 175.800 0.149 0.000 1.103 402 F CA -0.355 57.636 58.000 -0.015 0.000 0.949 402 F CB 2.403 41.390 39.000 -0.021 0.000 1.142 402 F HN 0.630 nan 8.300 nan 0.000 0.457 403 T N 2.252 117.009 114.554 0.339 0.000 2.778 403 T HA 0.525 4.879 4.350 0.007 0.000 0.293 403 T C -1.266 173.493 174.700 0.097 0.000 1.144 403 T CA -0.720 61.513 62.100 0.221 0.000 1.010 403 T CB 1.563 70.549 68.868 0.196 0.000 1.325 403 T HN 0.352 nan 8.240 nan 0.000 0.515 404 K N 0.429 120.860 120.400 0.051 0.000 2.259 404 K HA 0.730 5.055 4.320 0.007 0.000 0.249 404 K C -0.324 176.269 176.600 -0.012 0.000 0.942 404 K CA -0.705 55.589 56.287 0.012 0.000 0.816 404 K CB 1.867 34.377 32.500 0.016 0.000 1.155 404 K HN 0.850 nan 8.250 nan 0.000 0.428 405 G N 1.209 109.992 108.800 -0.028 0.000 2.704 405 G HA2 0.568 4.533 3.960 0.007 0.000 0.293 405 G HA3 0.568 4.533 3.960 0.007 0.000 0.293 405 G C -1.194 173.681 174.900 -0.042 0.000 1.421 405 G CA -0.723 44.353 45.100 -0.039 0.000 0.870 405 G HN 0.403 nan 8.290 nan 0.000 0.492 406 I N 0.724 121.266 120.570 -0.047 0.000 2.336 406 I HA 0.248 4.422 4.170 0.007 0.000 0.292 406 I C 0.452 176.533 176.117 -0.060 0.000 0.991 406 I CA -0.457 60.813 61.300 -0.051 0.000 1.227 406 I CB 1.954 39.923 38.000 -0.052 0.000 1.366 406 I HN 0.476 nan 8.210 nan 0.000 0.466 407 E N 6.785 126.957 120.200 -0.047 0.000 2.029 407 E HA 0.082 4.436 4.350 0.007 0.000 0.276 407 E C 0.895 177.481 176.600 -0.023 0.000 1.163 407 E CA -0.125 56.257 56.400 -0.030 0.000 0.909 407 E CB 0.568 30.262 29.700 -0.010 0.000 1.046 407 E HN 0.675 nan 8.360 nan 0.000 0.406 408 I N 1.218 121.744 120.570 -0.074 0.000 3.603 408 I HA 0.384 4.558 4.170 0.007 0.000 0.297 408 I C 0.785 176.922 176.117 0.034 0.000 1.269 408 I CA -0.177 61.038 61.300 -0.142 0.000 1.361 408 I CB 0.570 38.276 38.000 -0.490 0.000 1.063 408 I HN 0.348 nan 8.210 nan 0.000 0.448 409 G N -0.186 108.737 108.800 0.206 0.000 2.576 409 G HA2 0.532 4.496 3.960 0.007 0.000 0.290 409 G HA3 0.532 4.496 3.960 0.007 0.000 0.290 409 G C -2.065 173.182 174.900 0.580 0.000 1.442 409 G CA -0.574 44.797 45.100 0.451 0.000 0.792 409 G HN 0.367 nan 8.290 nan 0.000 0.491 410 H N -0.643 118.724 119.070 0.495 0.000 3.154 410 H HA 0.476 5.036 4.556 0.007 0.000 0.330 410 H C -0.729 174.749 175.328 0.250 0.000 1.033 410 H CA -0.872 55.387 56.048 0.352 0.000 1.393 410 H CB 1.416 31.289 29.762 0.186 0.000 1.951 410 H HN 0.695 nan 8.280 nan 0.000 0.466 411 I N 1.827 122.696 120.570 0.499 0.000 2.493 411 I HA 0.642 4.816 4.170 0.007 0.000 0.298 411 I C -1.676 174.630 176.117 0.316 0.000 0.998 411 I CA -0.909 60.458 61.300 0.111 0.000 1.137 411 I CB 1.999 39.898 38.000 -0.169 0.000 1.310 411 I HN 0.375 nan 8.210 nan 0.000 0.445 412 F N 4.178 124.057 119.950 -0.118 0.000 2.630 412 F HA 0.462 4.993 4.527 0.007 0.000 0.325 412 F C -1.056 174.697 175.800 -0.079 0.000 1.184 412 F CA -1.195 56.804 58.000 -0.002 0.000 1.011 412 F CB 1.889 40.781 39.000 -0.180 0.000 1.268 412 F HN 0.499 nan 8.300 nan 0.000 0.480 413 K N 6.762 126.926 120.400 -0.393 0.000 2.383 413 K HA 0.307 4.632 4.320 0.007 0.000 0.286 413 K C 0.547 176.489 176.600 -1.098 0.000 1.051 413 K CA -0.055 55.878 56.287 -0.590 0.000 0.974 413 K CB 1.003 33.218 32.500 -0.475 0.000 0.968 413 K HN 0.731 nan 8.250 nan 0.000 0.475 414 L N 2.331 123.126 121.223 -0.713 0.000 2.556 414 L HA 0.077 4.422 4.340 0.007 0.000 0.226 414 L C 1.415 178.099 176.870 -0.311 0.000 1.089 414 L CA 0.345 54.820 54.840 -0.608 0.000 0.864 414 L CB -0.285 41.638 42.059 -0.227 0.000 1.067 414 L HN 1.124 nan 8.230 nan 0.000 0.477 415 G N 1.600 110.257 108.800 -0.239 0.000 2.629 415 G HA2 -0.449 3.516 3.960 0.007 0.000 0.313 415 G HA3 -0.449 3.516 3.960 0.007 0.000 0.313 415 G C 0.735 175.602 174.900 -0.054 0.000 1.217 415 G CA 0.898 45.921 45.100 -0.128 0.000 0.994 415 G HN 0.344 nan 8.290 nan 0.000 0.549 416 T N -2.274 112.249 114.554 -0.052 0.000 3.170 416 T HA 0.433 4.787 4.350 0.007 0.000 0.288 416 T C 1.644 176.311 174.700 -0.056 0.000 0.992 416 T CA 0.898 62.990 62.100 -0.014 0.000 0.909 416 T CB 0.680 69.543 68.868 -0.009 0.000 1.133 416 T HN 0.626 nan 8.240 nan 0.000 0.530 417 R N 0.964 121.382 120.500 -0.137 0.000 2.133 417 R HA -0.172 4.172 4.340 0.007 0.000 0.245 417 R C 1.132 177.202 176.300 -0.382 0.000 1.137 417 R CA 2.042 57.954 56.100 -0.312 0.000 0.947 417 R CB -0.656 29.355 30.300 -0.482 0.000 0.865 417 R HN 0.571 nan 8.270 nan 0.000 0.437 418 Y N 0.024 120.309 120.300 -0.024 0.000 2.314 418 Y HA -0.067 4.488 4.550 0.007 0.000 0.294 418 Y C 2.801 178.707 175.900 0.011 0.000 1.119 418 Y CA 1.220 59.309 58.100 -0.019 0.000 1.179 418 Y CB -0.311 38.144 38.460 -0.007 0.000 1.025 418 Y HN 0.250 nan 8.280 nan 0.000 0.541 419 S N -0.432 115.372 115.700 0.173 0.000 2.387 419 S HA -0.159 4.315 4.470 0.007 0.000 0.226 419 S C 1.506 176.144 174.600 0.063 0.000 1.026 419 S CA 1.351 59.631 58.200 0.133 0.000 0.972 419 S CB -0.441 62.849 63.200 0.150 0.000 0.814 419 S HN 0.310 nan 8.310 nan 0.000 0.477 420 D N 2.656 123.069 120.400 0.022 0.000 2.084 420 D HA 0.023 4.667 4.640 0.007 0.000 0.194 420 D C 2.325 178.619 176.300 -0.012 0.000 0.990 420 D CA 1.627 55.623 54.000 -0.006 0.000 0.826 420 D CB -0.764 40.014 40.800 -0.036 0.000 0.971 420 D HN 0.547 nan 8.370 nan 0.000 0.453 421 A N 0.288 123.090 122.820 -0.030 0.000 1.933 421 A HA -0.092 4.232 4.320 0.007 0.000 0.218 421 A C 2.122 179.709 177.584 0.006 0.000 1.175 421 A CA 1.263 53.282 52.037 -0.029 0.000 0.628 421 A CB -0.368 18.590 19.000 -0.069 0.000 0.814 421 A HN 0.186 nan 8.150 nan 0.000 0.444 422 M N -1.801 117.820 119.600 0.035 0.000 2.371 422 M HA 0.236 4.721 4.480 0.007 0.000 0.246 422 M C 1.160 177.480 176.300 0.032 0.000 1.103 422 M CA 0.693 56.018 55.300 0.042 0.000 1.010 422 M CB 0.658 33.300 32.600 0.071 0.000 1.457 422 M HN 0.578 nan 8.290 nan 0.000 0.486 423 G N 1.390 110.208 108.800 0.030 0.000 2.137 423 G HA2 -0.207 3.758 3.960 0.007 0.000 0.237 423 G HA3 -0.207 3.758 3.960 0.007 0.000 0.237 423 G C 0.102 175.022 174.900 0.032 0.000 1.002 423 G CA 0.098 45.212 45.100 0.024 0.000 0.702 423 G HN 0.652 nan 8.290 nan 0.000 0.515 424 A N 1.003 123.854 122.820 0.052 0.000 2.539 424 A HA 0.684 5.008 4.320 0.007 0.000 0.306 424 A C 0.887 178.512 177.584 0.068 0.000 1.392 424 A CA 1.070 53.143 52.037 0.061 0.000 1.060 424 A CB -0.186 18.876 19.000 0.103 0.000 1.134 424 A HN 1.725 nan 8.150 nan 0.000 0.542 425 T N -0.735 113.849 114.554 0.049 0.000 2.932 425 T HA 0.768 5.123 4.350 0.007 0.000 0.289 425 T C -0.171 174.563 174.700 0.057 0.000 1.039 425 T CA -0.133 61.999 62.100 0.054 0.000 1.024 425 T CB 1.410 70.302 68.868 0.040 0.000 1.090 425 T HN 1.434 nan 8.240 nan 0.000 0.496 426 V N -0.447 119.511 119.914 0.074 0.000 3.040 426 V HA 0.744 4.868 4.120 0.007 0.000 0.312 426 V C -0.762 175.389 176.094 0.095 0.000 1.115 426 V CA -1.556 60.794 62.300 0.085 0.000 0.998 426 V CB 1.408 33.299 31.823 0.113 0.000 1.042 426 V HN 0.991 nan 8.190 nan 0.000 0.433 427 L N 3.981 125.268 121.223 0.108 0.000 2.319 427 L HA 0.430 4.774 4.340 0.007 0.000 0.280 427 L C 0.399 177.399 176.870 0.216 0.000 1.099 427 L CA -0.121 54.792 54.840 0.121 0.000 0.828 427 L CB 0.336 42.458 42.059 0.106 0.000 1.150 427 L HN 0.957 nan 8.230 nan 0.000 0.442 428 D N 1.657 122.115 120.400 0.096 0.000 2.478 428 D HA 0.018 4.662 4.640 0.007 0.000 0.269 428 D C 0.661 176.736 176.300 -0.376 0.000 1.232 428 D CA -0.556 53.410 54.000 -0.058 0.000 1.059 428 D CB 0.647 41.399 40.800 -0.080 0.000 1.104 428 D HN 0.501 nan 8.370 nan 0.000 0.566 429 E N -1.181 118.456 120.200 -0.937 0.000 2.331 429 E HA -0.175 4.179 4.350 0.007 0.000 0.199 429 E C 0.637 177.067 176.600 -0.283 0.000 1.008 429 E CA 0.866 56.794 56.400 -0.787 0.000 0.843 429 E CB -0.190 29.098 29.700 -0.686 0.000 0.761 429 E HN 0.431 nan 8.360 nan 0.000 0.507 430 N N -1.064 117.521 118.700 -0.193 0.000 2.270 430 N HA 0.096 4.840 4.740 0.007 0.000 0.198 430 N C 0.476 175.955 175.510 -0.052 0.000 1.117 430 N CA 0.384 53.376 53.050 -0.096 0.000 0.845 430 N CB 1.272 39.713 38.487 -0.076 0.000 0.980 430 N HN 0.114 nan 8.380 nan 0.000 0.486 431 G N 1.200 109.975 108.800 -0.041 0.000 2.221 431 G HA2 -0.293 3.672 3.960 0.007 0.000 0.265 431 G HA3 -0.293 3.672 3.960 0.007 0.000 0.265 431 G C -0.303 174.598 174.900 0.003 0.000 1.041 431 G CA -0.126 44.975 45.100 0.002 0.000 0.807 431 G HN 0.158 nan 8.290 nan 0.000 0.502 432 R N 0.130 120.627 120.500 -0.004 0.000 2.494 432 R HA 0.365 4.710 4.340 0.007 0.000 0.305 432 R C 0.136 176.448 176.300 0.019 0.000 0.959 432 R CA -0.808 55.293 56.100 0.002 0.000 0.864 432 R CB 1.443 31.737 30.300 -0.009 0.000 1.159 432 R HN 0.571 nan 8.270 nan 0.000 0.446 433 E N 3.837 124.051 120.200 0.023 0.000 2.265 433 E HA 0.056 4.411 4.350 0.007 0.000 0.272 433 E C -0.792 175.825 176.600 0.027 0.000 1.067 433 E CA -0.063 56.356 56.400 0.031 0.000 0.900 433 E CB 0.461 30.177 29.700 0.026 0.000 1.017 433 E HN 0.431 nan 8.360 nan 0.000 0.431 434 K N 2.075 122.498 120.400 0.038 0.000 2.482 434 K HA 0.481 4.805 4.320 0.007 0.000 0.257 434 K C -0.788 175.843 176.600 0.051 0.000 0.969 434 K CA -1.035 55.273 56.287 0.036 0.000 0.842 434 K CB 1.604 34.122 32.500 0.031 0.000 1.359 434 K HN 0.224 nan 8.250 nan 0.000 0.441 435 S N 0.966 116.694 115.700 0.046 0.000 2.562 435 S HA 0.083 4.557 4.470 0.007 0.000 0.281 435 S C 0.155 174.809 174.600 0.090 0.000 1.333 435 S CA -0.776 57.461 58.200 0.061 0.000 1.052 435 S CB 0.637 63.863 63.200 0.043 0.000 0.884 435 S HN 0.353 nan 8.310 nan 0.000 0.506 436 V N 4.519 124.510 119.914 0.127 0.000 2.572 436 V HA 0.108 4.232 4.120 0.007 0.000 0.291 436 V C 0.353 176.552 176.094 0.176 0.000 1.039 436 V CA -0.012 62.398 62.300 0.183 0.000 1.055 436 V CB 0.167 32.148 31.823 0.264 0.000 0.969 436 V HN 0.654 nan 8.190 nan 0.000 0.482 437 I N 6.529 127.205 120.570 0.177 0.000 2.396 437 I HA 0.254 4.428 4.170 0.007 0.000 0.289 437 I C 0.240 176.469 176.117 0.187 0.000 1.056 437 I CA 0.483 61.869 61.300 0.144 0.000 1.365 437 I CB 0.529 38.603 38.000 0.122 0.000 1.407 437 I HN 0.502 nan 8.210 nan 0.000 0.509 438 M N 5.169 124.802 119.600 0.056 0.000 2.436 438 M HA 0.555 5.040 4.480 0.007 0.000 0.331 438 M C 0.156 176.384 176.300 -0.120 0.000 1.135 438 M CA -0.424 54.831 55.300 -0.076 0.000 0.987 438 M CB 2.168 34.686 32.600 -0.137 0.000 1.687 438 M HN 0.607 nan 8.290 nan 0.000 0.445 439 G N 0.867 109.595 108.800 -0.121 0.000 2.453 439 G HA2 0.730 4.694 3.960 0.007 0.000 0.323 439 G HA3 0.730 4.694 3.960 0.007 0.000 0.323 439 G C -1.406 173.117 174.900 -0.630 0.000 1.198 439 G CA -0.573 44.347 45.100 -0.299 0.000 0.959 439 G HN 1.026 nan 8.290 nan 0.000 0.482 440 C N 0.067 118.711 119.300 -1.094 0.000 2.898 440 C HA 0.940 5.404 4.460 0.007 0.000 0.304 440 C C -1.871 172.251 174.990 -1.447 0.000 1.237 440 C CA -1.438 56.913 59.018 -1.112 0.000 1.529 440 C CB 0.345 27.754 27.740 -0.551 0.000 2.021 440 C HN 0.719 nan 8.230 nan 0.000 0.474 441 Y N 1.336 121.257 120.300 -0.632 0.000 2.362 441 Y HA 0.666 5.220 4.550 0.007 0.000 0.326 441 Y C 0.342 176.078 175.900 -0.275 0.000 1.083 441 Y CA -0.231 57.558 58.100 -0.518 0.000 1.073 441 Y CB 2.126 39.899 38.460 -1.145 0.000 1.211 441 Y HN 1.199 nan 8.280 nan 0.000 0.433 442 G N 3.260 112.147 108.800 0.144 0.000 2.590 442 G HA2 0.748 4.713 3.960 0.007 0.000 0.310 442 G HA3 0.748 4.713 3.960 0.007 0.000 0.310 442 G C -1.420 173.637 174.900 0.261 0.000 1.347 442 G CA -0.739 44.463 45.100 0.170 0.000 0.963 442 G HN 0.550 nan 8.290 nan 0.000 0.494 443 I N 1.715 122.370 120.570 0.142 0.000 2.406 443 I HA 0.374 4.548 4.170 0.007 0.000 0.290 443 I C 0.869 177.081 176.117 0.159 0.000 0.999 443 I CA -0.950 60.410 61.300 0.101 0.000 1.124 443 I CB 2.286 40.224 38.000 -0.104 0.000 1.289 443 I HN 0.555 nan 8.210 nan 0.000 0.441 444 G N 5.026 113.931 108.800 0.175 0.000 2.389 444 G HA2 0.310 4.274 3.960 0.007 0.000 0.287 444 G HA3 0.310 4.274 3.960 0.007 0.000 0.287 444 G C 0.849 175.836 174.900 0.146 0.000 1.126 444 G CA -0.351 44.864 45.100 0.193 0.000 1.073 444 G HN 0.514 nan 8.290 nan 0.000 0.429 445 V N 2.893 122.895 119.914 0.147 0.000 2.307 445 V HA -0.196 3.929 4.120 0.007 0.000 0.245 445 V C 2.953 179.086 176.094 0.064 0.000 1.045 445 V CA 2.422 64.768 62.300 0.077 0.000 1.024 445 V CB -0.494 31.354 31.823 0.042 0.000 0.651 445 V HN 0.807 nan 8.190 nan 0.000 0.449 446 S N 0.965 116.729 115.700 0.106 0.000 2.395 446 S HA -0.204 4.271 4.470 0.007 0.000 0.225 446 S C 2.025 176.706 174.600 0.135 0.000 1.027 446 S CA 1.223 59.498 58.200 0.126 0.000 0.965 446 S CB -0.467 62.889 63.200 0.259 0.000 0.812 446 S HN 0.546 nan 8.310 nan 0.000 0.482 447 R N 1.311 121.880 120.500 0.115 0.000 2.096 447 R HA 0.110 4.454 4.340 0.007 0.000 0.235 447 R C 2.302 178.630 176.300 0.046 0.000 1.127 447 R CA 1.161 57.294 56.100 0.055 0.000 0.968 447 R CB -0.652 29.658 30.300 0.016 0.000 0.861 447 R HN 0.458 nan 8.270 nan 0.000 0.440 448 L N 0.456 121.715 121.223 0.060 0.000 1.989 448 L HA -0.199 4.146 4.340 0.007 0.000 0.211 448 L C 2.375 179.298 176.870 0.087 0.000 1.071 448 L CA 1.650 56.524 54.840 0.058 0.000 0.749 448 L CB -0.443 41.666 42.059 0.083 0.000 0.890 448 L HN 0.435 nan 8.230 nan 0.000 0.431 449 L N -0.895 120.392 121.223 0.107 0.000 1.978 449 L HA -0.345 4.000 4.340 0.007 0.000 0.218 449 L C 2.627 179.624 176.870 0.210 0.000 1.075 449 L CA 2.093 57.044 54.840 0.185 0.000 0.767 449 L CB -0.233 41.914 42.059 0.146 0.000 0.890 449 L HN 0.223 nan 8.230 nan 0.000 0.434 450 S N -0.559 115.212 115.700 0.119 0.000 2.368 450 S HA -0.159 4.315 4.470 0.007 0.000 0.225 450 S C 2.005 176.611 174.600 0.011 0.000 1.030 450 S CA 1.116 59.347 58.200 0.051 0.000 0.999 450 S CB -0.357 62.859 63.200 0.027 0.000 0.844 450 S HN 0.676 nan 8.310 nan 0.000 0.459 451 A N 1.303 124.131 122.820 0.014 0.000 1.902 451 A HA -0.064 4.261 4.320 0.007 0.000 0.217 451 A C 2.018 179.600 177.584 -0.003 0.000 1.181 451 A CA 1.212 53.242 52.037 -0.011 0.000 0.623 451 A CB -0.703 18.276 19.000 -0.035 0.000 0.818 451 A HN 0.506 nan 8.150 nan 0.000 0.443 452 I N -0.459 120.139 120.570 0.046 0.000 2.163 452 I HA -0.258 3.916 4.170 0.007 0.000 0.243 452 I C 2.384 178.468 176.117 -0.053 0.000 1.085 452 I CA 1.415 62.757 61.300 0.070 0.000 1.347 452 I CB -0.438 37.709 38.000 0.245 0.000 1.044 452 I HN 0.172 nan 8.210 nan 0.000 0.408 453 V N 0.371 120.201 119.914 -0.142 0.000 2.261 453 V HA -0.265 3.859 4.120 0.007 0.000 0.246 453 V C 2.535 178.516 176.094 -0.189 0.000 1.047 453 V CA 1.796 63.905 62.300 -0.317 0.000 1.015 453 V CB -0.694 30.931 31.823 -0.331 0.000 0.642 453 V HN 0.388 nan 8.190 nan 0.000 0.446 454 E N 0.151 120.286 120.200 -0.109 0.000 2.108 454 E HA -0.294 4.061 4.350 0.007 0.000 0.203 454 E C 2.275 178.834 176.600 -0.069 0.000 1.022 454 E CA 1.897 58.252 56.400 -0.075 0.000 0.823 454 E CB -0.325 29.347 29.700 -0.047 0.000 0.744 454 E HN 0.693 nan 8.360 nan 0.000 0.456 455 Q N -0.716 119.049 119.800 -0.058 0.000 2.331 455 Q HA -0.016 4.329 4.340 0.007 0.000 0.203 455 Q C 1.180 177.149 176.000 -0.051 0.000 0.944 455 Q CA 0.790 56.569 55.803 -0.040 0.000 0.892 455 Q CB 0.063 28.793 28.738 -0.014 0.000 0.983 455 Q HN 0.255 nan 8.270 nan 0.000 0.482 456 N N -0.130 118.517 118.700 -0.089 0.000 2.397 456 N HA 0.141 4.886 4.740 0.007 0.000 0.190 456 N C -0.242 175.186 175.510 -0.137 0.000 1.099 456 N CA 0.133 53.124 53.050 -0.097 0.000 0.876 456 N CB 0.534 38.965 38.487 -0.093 0.000 1.143 456 N HN 0.031 nan 8.380 nan 0.000 0.468 457 A N 0.774 123.483 122.820 -0.185 0.000 2.567 457 A HA 0.126 4.450 4.320 0.007 0.000 0.240 457 A C -0.293 177.227 177.584 -0.107 0.000 1.053 457 A CA 0.632 52.562 52.037 -0.179 0.000 0.755 457 A CB 0.018 18.901 19.000 -0.196 0.000 0.978 457 A HN 0.121 nan 8.150 nan 0.000 0.507 458 D N 0.729 121.074 120.400 -0.090 0.000 2.801 458 D HA 0.385 5.029 4.640 0.007 0.000 0.277 458 D C 0.763 177.036 176.300 -0.044 0.000 1.125 458 D CA -0.470 53.497 54.000 -0.055 0.000 1.102 458 D CB 0.581 41.356 40.800 -0.041 0.000 1.400 458 D HN 0.478 nan 8.370 nan 0.000 0.601 459 E N -0.283 119.900 120.200 -0.029 0.000 2.347 459 E HA -0.010 4.344 4.350 0.007 0.000 0.196 459 E C 1.539 178.132 176.600 -0.013 0.000 1.008 459 E CA 0.712 57.100 56.400 -0.019 0.000 0.852 459 E CB 0.090 29.782 29.700 -0.014 0.000 0.783 459 E HN 0.186 nan 8.360 nan 0.000 0.505 460 R N -0.039 120.452 120.500 -0.015 0.000 2.235 460 R HA 0.159 4.503 4.340 0.007 0.000 0.213 460 R C 0.948 177.244 176.300 -0.005 0.000 1.059 460 R CA 0.607 56.705 56.100 -0.004 0.000 0.997 460 R CB 0.006 30.306 30.300 -0.001 0.000 0.884 460 R HN 0.200 nan 8.270 nan 0.000 0.462 461 G N 0.385 109.165 108.800 -0.034 0.000 2.428 461 G HA2 -0.238 3.727 3.960 0.007 0.000 0.202 461 G HA3 -0.238 3.727 3.960 0.007 0.000 0.202 461 G C 0.503 175.318 174.900 -0.141 0.000 1.247 461 G CA -0.376 44.689 45.100 -0.058 0.000 1.020 461 G HN 0.056 nan 8.290 nan 0.000 0.529 462 I N 1.064 121.488 120.570 -0.244 0.000 2.264 462 I HA -0.159 4.016 4.170 0.007 0.000 0.248 462 I C 1.078 176.922 176.117 -0.456 0.000 1.111 462 I CA 1.475 62.466 61.300 -0.515 0.000 1.382 462 I CB -0.446 36.923 38.000 -1.052 0.000 1.060 462 I HN 0.585 nan 8.210 nan 0.000 0.418 463 N N 0.845 119.390 118.700 -0.258 0.000 2.641 463 N HA -0.194 4.551 4.740 0.007 0.000 0.267 463 N C -1.082 174.381 175.510 -0.077 0.000 1.087 463 N CA 0.628 53.617 53.050 -0.101 0.000 0.731 463 N CB -1.194 37.254 38.487 -0.066 0.000 0.886 463 N HN 0.381 nan 8.380 nan 0.000 0.547 464 W N 1.271 122.593 121.300 0.036 0.000 2.303 464 W HA 0.182 4.846 4.660 0.006 0.000 0.318 464 W C -1.372 175.169 176.519 0.037 0.000 1.362 464 W CA -1.402 55.963 57.345 0.033 0.000 1.234 464 W CB 0.266 29.761 29.460 0.058 0.000 1.248 464 W HN 0.220 nan 8.180 nan 0.000 0.546 465 P HA -0.033 nan 4.420 nan 0.000 0.268 465 P C -0.039 177.359 177.300 0.163 0.000 1.208 465 P CA 0.116 63.328 63.100 0.187 0.000 0.777 465 P CB 0.387 32.181 31.700 0.155 0.000 0.875 466 T N 1.887 116.508 114.554 0.112 0.000 2.891 466 T HA 0.239 4.594 4.350 0.007 0.000 0.296 466 T C 1.415 176.145 174.700 0.050 0.000 1.025 466 T CA 1.692 63.842 62.100 0.085 0.000 1.149 466 T CB -0.598 68.307 68.868 0.062 0.000 1.007 466 T HN 0.848 nan 8.240 nan 0.000 0.528 467 G N 2.521 111.340 108.800 0.032 0.000 2.159 467 G HA2 -0.241 3.724 3.960 0.007 0.000 0.256 467 G HA3 -0.241 3.724 3.960 0.007 0.000 0.256 467 G C 0.710 175.570 174.900 -0.067 0.000 0.977 467 G CA 0.374 45.462 45.100 -0.020 0.000 0.652 467 G HN 0.734 nan 8.290 nan 0.000 0.531 468 I N 0.285 120.818 120.570 -0.060 0.000 4.124 468 I HA 0.369 4.544 4.170 0.007 0.000 0.311 468 I C 1.904 177.739 176.117 -0.471 0.000 1.259 468 I CA 0.287 61.471 61.300 -0.194 0.000 1.315 468 I CB -0.116 37.848 38.000 -0.059 0.000 1.223 468 I HN 0.341 nan 8.210 nan 0.000 0.441 469 A N 3.478 126.142 122.820 -0.260 0.000 2.586 469 A HA 0.010 4.334 4.320 0.007 0.000 0.231 469 A C -1.239 176.154 177.584 -0.319 0.000 1.055 469 A CA -0.415 51.432 52.037 -0.316 0.000 0.756 469 A CB -0.554 18.545 19.000 0.164 0.000 0.988 469 A HN 0.121 nan 8.150 nan 0.000 0.509 470 P HA -0.043 nan 4.420 nan 0.000 0.218 470 P C -0.034 176.901 177.300 -0.608 0.000 1.149 470 P CA 1.326 64.204 63.100 -0.369 0.000 0.817 470 P CB 0.020 31.592 31.700 -0.213 0.000 0.785 471 F N -1.159 118.759 119.950 -0.052 0.000 2.629 471 F HA 0.298 4.829 4.527 0.006 0.000 0.316 471 F C 1.415 177.241 175.800 0.043 0.000 1.081 471 F CA -0.931 57.058 58.000 -0.018 0.000 0.954 471 F CB 0.938 39.909 39.000 -0.048 0.000 1.337 471 F HN -0.375 nan 8.300 nan 0.000 0.474 472 D N 0.704 121.282 120.400 0.296 0.000 2.110 472 D HA 0.057 4.702 4.640 0.007 0.000 0.202 472 D C 0.146 176.578 176.300 0.220 0.000 0.975 472 D CA 1.560 55.720 54.000 0.267 0.000 0.839 472 D CB 0.313 41.353 40.800 0.400 0.000 0.996 472 D HN 0.139 nan 8.370 nan 0.000 0.464 473 L N 0.079 121.414 121.223 0.186 0.000 2.385 473 L HA 0.385 4.729 4.340 0.007 0.000 0.273 473 L C -0.422 176.496 176.870 0.079 0.000 0.990 473 L CA -0.637 54.257 54.840 0.089 0.000 0.821 473 L CB 2.602 44.646 42.059 -0.025 0.000 1.279 473 L HN -0.036 nan 8.230 nan 0.000 0.412 474 H N 2.468 121.529 119.070 -0.015 0.000 2.595 474 H HA 0.480 5.040 4.556 0.007 0.000 0.313 474 H C -1.091 174.196 175.328 -0.069 0.000 1.023 474 H CA -0.783 55.221 56.048 -0.074 0.000 1.218 474 H CB 1.506 31.248 29.762 -0.034 0.000 1.403 474 H HN 0.332 nan 8.280 nan 0.000 0.477 475 V N 6.753 126.747 119.914 0.134 0.000 2.385 475 V HA 0.081 4.205 4.120 0.007 0.000 0.269 475 V C -0.074 175.991 176.094 -0.048 0.000 1.043 475 V CA -0.555 61.756 62.300 0.019 0.000 0.906 475 V CB 1.124 32.945 31.823 -0.003 0.000 0.995 475 V HN 0.485 nan 8.190 nan 0.000 0.467 476 V N 5.637 125.459 119.914 -0.155 0.000 2.311 476 V HA 0.301 4.425 4.120 0.007 0.000 0.275 476 V C 0.173 176.154 176.094 -0.190 0.000 1.022 476 V CA -0.425 61.681 62.300 -0.323 0.000 0.830 476 V CB 1.223 32.637 31.823 -0.682 0.000 1.012 476 V HN 0.956 nan 8.190 nan 0.000 0.452 477 Q N 4.623 124.336 119.800 -0.145 0.000 2.314 477 Q HA 0.242 4.586 4.340 0.007 0.000 0.257 477 Q C 0.972 176.921 176.000 -0.085 0.000 0.975 477 Q CA -0.640 55.116 55.803 -0.078 0.000 0.933 477 Q CB 1.106 29.815 28.738 -0.048 0.000 1.195 477 Q HN 0.663 nan 8.270 nan 0.000 0.426 478 M N 2.069 121.652 119.600 -0.028 0.000 2.159 478 M HA -0.078 4.406 4.480 0.007 0.000 0.263 478 M C 0.471 176.770 176.300 -0.001 0.000 1.063 478 M CA 1.216 56.519 55.300 0.005 0.000 1.110 478 M CB -0.815 31.822 32.600 0.061 0.000 1.374 478 M HN 0.501 nan 8.290 nan 0.000 0.411 479 N N 0.596 119.296 118.700 0.001 0.000 2.581 479 N HA 0.214 4.958 4.740 0.007 0.000 0.279 479 N C 0.240 175.747 175.510 -0.005 0.000 1.124 479 N CA -0.141 52.910 53.050 0.002 0.000 0.833 479 N CB 1.554 40.051 38.487 0.018 0.000 1.338 479 N HN -0.039 nan 8.380 nan 0.000 0.533 480 V N 0.990 120.895 119.914 -0.016 0.000 3.380 480 V HA 0.150 4.275 4.120 0.007 0.000 0.268 480 V C 1.337 177.421 176.094 -0.018 0.000 1.168 480 V CA 0.897 63.185 62.300 -0.019 0.000 1.156 480 V CB -0.320 31.488 31.823 -0.025 0.000 0.785 480 V HN 0.322 nan 8.190 nan 0.000 0.487 481 K N 0.745 121.136 120.400 -0.014 0.000 2.400 481 K HA 0.159 4.483 4.320 0.007 0.000 0.194 481 K C 0.657 177.244 176.600 -0.022 0.000 1.033 481 K CA 0.251 56.527 56.287 -0.018 0.000 1.021 481 K CB -0.197 32.296 32.500 -0.013 0.000 0.808 481 K HN 0.605 nan 8.250 nan 0.000 0.505 482 D N 1.854 122.248 120.400 -0.011 0.000 2.325 482 D HA 0.009 4.653 4.640 0.007 0.000 0.251 482 D C 0.388 176.667 176.300 -0.035 0.000 1.196 482 D CA 0.182 54.177 54.000 -0.007 0.000 0.866 482 D CB 1.039 41.863 40.800 0.039 0.000 1.101 482 D HN 0.115 nan 8.370 nan 0.000 0.476 483 E N 2.840 122.968 120.200 -0.120 0.000 2.106 483 E HA -0.191 4.164 4.350 0.007 0.000 0.192 483 E C 1.379 177.882 176.600 -0.161 0.000 0.984 483 E CA 0.930 57.223 56.400 -0.178 0.000 0.806 483 E CB -0.056 29.472 29.700 -0.286 0.000 0.750 483 E HN 0.650 nan 8.360 nan 0.000 0.458 484 Y N 1.771 122.069 120.300 -0.002 0.000 2.145 484 Y HA -0.239 4.316 4.550 0.007 0.000 0.286 484 Y C 2.614 178.513 175.900 -0.002 0.000 1.145 484 Y CA 1.256 59.355 58.100 -0.001 0.000 1.148 484 Y CB -0.109 38.350 38.460 0.000 0.000 0.981 484 Y HN 0.045 nan 8.280 nan 0.000 0.507 485 Q N -0.556 119.334 119.800 0.151 0.000 2.050 485 Q HA -0.165 4.179 4.340 0.007 0.000 0.202 485 Q C 2.234 178.259 176.000 0.041 0.000 0.980 485 Q CA 2.064 57.915 55.803 0.080 0.000 0.840 485 Q CB -0.422 28.351 28.738 0.058 0.000 0.898 485 Q HN 0.422 nan 8.270 nan 0.000 0.424 486 T N 1.394 115.958 114.554 0.017 0.000 2.652 486 T HA -0.171 4.184 4.350 0.007 0.000 0.267 486 T C 1.694 176.397 174.700 0.006 0.000 1.039 486 T CA 1.453 63.553 62.100 -0.001 0.000 1.153 486 T CB -0.145 68.712 68.868 -0.019 0.000 0.863 486 T HN 0.226 nan 8.240 nan 0.000 0.428 487 K N 0.632 121.039 120.400 0.011 0.000 2.032 487 K HA -0.005 4.319 4.320 0.007 0.000 0.209 487 K C 2.320 178.940 176.600 0.032 0.000 1.048 487 K CA 1.015 57.315 56.287 0.020 0.000 0.927 487 K CB -0.421 32.097 32.500 0.029 0.000 0.712 487 K HN 0.231 nan 8.250 nan 0.000 0.441 488 L N 0.870 122.122 121.223 0.048 0.000 1.994 488 L HA -0.226 4.118 4.340 0.007 0.000 0.208 488 L C 2.277 179.160 176.870 0.022 0.000 1.071 488 L CA 1.464 56.328 54.840 0.041 0.000 0.745 488 L CB -0.335 41.755 42.059 0.051 0.000 0.892 488 L HN 0.179 nan 8.230 nan 0.000 0.431 489 S N -0.536 115.174 115.700 0.017 0.000 2.387 489 S HA -0.297 4.177 4.470 0.007 0.000 0.230 489 S C 1.768 176.368 174.600 0.002 0.000 1.035 489 S CA 1.588 59.790 58.200 0.003 0.000 1.014 489 S CB -0.198 62.999 63.200 -0.005 0.000 0.836 489 S HN 0.488 nan 8.310 nan 0.000 0.466 490 Q N 0.260 120.063 119.800 0.005 0.000 2.123 490 Q HA -0.083 4.262 4.340 0.007 0.000 0.199 490 Q C 2.214 178.221 176.000 0.011 0.000 0.966 490 Q CA 1.082 56.888 55.803 0.005 0.000 0.845 490 Q CB -0.059 28.682 28.738 0.003 0.000 0.907 490 Q HN 0.616 nan 8.270 nan 0.000 0.439 491 E N -0.189 120.020 120.200 0.015 0.000 2.028 491 E HA -0.167 4.188 4.350 0.007 0.000 0.191 491 E C 2.129 178.739 176.600 0.017 0.000 0.988 491 E CA 1.376 57.787 56.400 0.018 0.000 0.799 491 E CB -0.059 29.654 29.700 0.022 0.000 0.755 491 E HN 0.098 nan 8.360 nan 0.000 0.447 492 V N 1.788 121.709 119.914 0.012 0.000 2.231 492 V HA -0.359 3.765 4.120 0.007 0.000 0.250 492 V C 2.453 178.553 176.094 0.009 0.000 1.058 492 V CA 2.405 64.707 62.300 0.004 0.000 1.022 492 V CB -0.632 31.187 31.823 -0.006 0.000 0.640 492 V HN 0.351 nan 8.190 nan 0.000 0.445 493 E N 0.010 120.215 120.200 0.009 0.000 2.033 493 E HA -0.289 4.065 4.350 0.007 0.000 0.199 493 E C 2.254 178.874 176.600 0.035 0.000 1.011 493 E CA 1.706 58.116 56.400 0.016 0.000 0.815 493 E CB -0.333 29.370 29.700 0.004 0.000 0.755 493 E HN 0.545 nan 8.360 nan 0.000 0.451 494 A N 1.099 123.936 122.820 0.029 0.000 1.873 494 A HA -0.251 4.074 4.320 0.007 0.000 0.218 494 A C 2.310 179.921 177.584 0.045 0.000 1.193 494 A CA 2.216 54.273 52.037 0.034 0.000 0.629 494 A CB -0.691 18.324 19.000 0.025 0.000 0.826 494 A HN 0.370 nan 8.150 nan 0.000 0.447 495 M N -1.559 118.067 119.600 0.043 0.000 2.080 495 M HA -0.176 4.308 4.480 0.007 0.000 0.260 495 M C 2.310 178.664 176.300 0.090 0.000 1.068 495 M CA 1.495 56.828 55.300 0.054 0.000 1.109 495 M CB -0.448 32.176 32.600 0.040 0.000 1.342 495 M HN 0.360 nan 8.290 nan 0.000 0.405 496 M N -0.693 118.966 119.600 0.098 0.000 2.193 496 M HA -0.063 4.421 4.480 0.007 0.000 0.265 496 M C 2.196 178.648 176.300 0.253 0.000 1.071 496 M CA 1.547 56.962 55.300 0.192 0.000 1.140 496 M CB -1.626 31.011 32.600 0.061 0.000 1.369 496 M HN 0.248 nan 8.290 nan 0.000 0.423 497 T N 0.293 114.939 114.554 0.154 0.000 2.652 497 T HA -0.209 4.145 4.350 0.007 0.000 0.267 497 T C 1.779 176.531 174.700 0.086 0.000 1.039 497 T CA 1.793 63.965 62.100 0.121 0.000 1.153 497 T CB -0.307 68.611 68.868 0.084 0.000 0.863 497 T HN 0.445 nan 8.240 nan 0.000 0.428 498 E N 0.965 121.209 120.200 0.074 0.000 2.114 498 E HA -0.189 4.166 4.350 0.007 0.000 0.199 498 E C 2.208 178.838 176.600 0.052 0.000 1.008 498 E CA 1.172 57.603 56.400 0.053 0.000 0.810 498 E CB -0.249 29.480 29.700 0.049 0.000 0.739 498 E HN 0.513 nan 8.360 nan 0.000 0.456 499 A N -0.548 122.329 122.820 0.095 0.000 2.209 499 A HA 0.114 4.438 4.320 0.007 0.000 0.212 499 A C 1.719 179.274 177.584 -0.048 0.000 1.158 499 A CA 1.219 53.306 52.037 0.083 0.000 0.742 499 A CB -0.403 18.735 19.000 0.230 0.000 0.790 499 A HN 0.514 nan 8.150 nan 0.000 0.472 500 G N -3.023 105.753 108.800 -0.041 0.000 2.159 500 G HA2 -0.241 3.723 3.960 0.007 0.000 0.227 500 G HA3 -0.241 3.723 3.960 0.007 0.000 0.227 500 G C -0.058 174.722 174.900 -0.201 0.000 0.986 500 G CA 0.073 45.091 45.100 -0.136 0.000 0.651 500 G HN 0.405 nan 8.290 nan 0.000 0.523 501 Y N 1.169 121.487 120.300 0.030 0.000 2.304 501 Y HA 0.512 5.066 4.550 0.007 0.000 0.327 501 Y C 1.018 176.956 175.900 0.064 0.000 1.209 501 Y CA -0.299 57.828 58.100 0.046 0.000 1.299 501 Y CB 0.695 39.187 38.460 0.054 0.000 1.249 501 Y HN 0.189 nan 8.280 nan 0.000 0.519 502 E N 1.870 122.223 120.200 0.255 0.000 2.167 502 E HA 0.426 4.780 4.350 0.007 0.000 0.284 502 E C -1.274 175.560 176.600 0.389 0.000 1.016 502 E CA -0.529 56.034 56.400 0.271 0.000 0.817 502 E CB 1.241 31.026 29.700 0.141 0.000 1.080 502 E HN 0.253 nan 8.360 nan 0.000 0.397 503 V N 4.337 124.442 119.914 0.318 0.000 2.448 503 V HA 0.299 4.423 4.120 0.007 0.000 0.295 503 V C -0.710 175.256 176.094 -0.213 0.000 1.025 503 V CA -0.916 61.437 62.300 0.088 0.000 0.859 503 V CB 1.511 33.368 31.823 0.056 0.000 0.988 503 V HN 0.474 nan 8.190 nan 0.000 0.431 504 L N 6.391 127.277 121.223 -0.561 0.000 2.313 504 L HA 0.723 5.067 4.340 0.007 0.000 0.283 504 L C -0.552 176.107 176.870 -0.352 0.000 1.013 504 L CA -0.067 54.214 54.840 -0.932 0.000 0.816 504 L CB 1.835 42.902 42.059 -1.653 0.000 1.236 504 L HN 0.449 nan 8.230 nan 0.000 0.419 505 V N 4.322 124.097 119.914 -0.231 0.000 2.357 505 V HA 0.307 4.432 4.120 0.007 0.000 0.284 505 V C -0.431 175.641 176.094 -0.037 0.000 1.018 505 V CA -0.683 61.575 62.300 -0.071 0.000 0.841 505 V CB 1.307 33.093 31.823 -0.062 0.000 0.991 505 V HN 0.681 nan 8.190 nan 0.000 0.437 506 D N 4.317 124.729 120.400 0.020 0.000 2.508 506 D HA 0.063 4.707 4.640 0.007 0.000 0.224 506 D C 0.774 177.037 176.300 -0.062 0.000 1.171 506 D CA -0.242 53.749 54.000 -0.014 0.000 1.006 506 D CB 0.624 41.383 40.800 -0.068 0.000 1.073 506 D HN 0.716 nan 8.370 nan 0.000 0.513 507 D N 1.875 122.247 120.400 -0.047 0.000 2.325 507 D HA -0.024 4.620 4.640 0.007 0.000 0.225 507 D C 0.275 176.552 176.300 -0.039 0.000 1.096 507 D CA -0.335 53.640 54.000 -0.042 0.000 0.844 507 D CB 0.032 40.811 40.800 -0.035 0.000 0.925 507 D HN 0.213 nan 8.370 nan 0.000 0.513 508 R N 0.589 121.063 120.500 -0.043 0.000 2.539 508 R HA 0.138 4.483 4.340 0.007 0.000 0.275 508 R C 0.457 176.736 176.300 -0.035 0.000 1.077 508 R CA -0.573 55.506 56.100 -0.035 0.000 1.097 508 R CB 0.304 30.585 30.300 -0.033 0.000 1.018 508 R HN -0.090 nan 8.270 nan 0.000 0.483 509 N N 2.478 121.163 118.700 -0.025 0.000 2.950 509 N HA -0.058 4.687 4.740 0.007 0.000 0.313 509 N C -1.064 174.434 175.510 -0.020 0.000 1.213 509 N CA 0.519 53.557 53.050 -0.020 0.000 1.184 509 N CB -0.077 38.401 38.487 -0.014 0.000 1.454 509 N HN 0.410 nan 8.380 nan 0.000 0.532 510 E N 0.318 120.501 120.200 -0.028 0.000 2.340 510 E HA 0.275 4.629 4.350 0.007 0.000 0.273 510 E C -0.633 175.949 176.600 -0.030 0.000 0.891 510 E CA -0.898 55.485 56.400 -0.028 0.000 0.757 510 E CB 1.387 31.066 29.700 -0.036 0.000 1.231 510 E HN 0.390 nan 8.360 nan 0.000 0.439 511 R N 2.425 122.917 120.500 -0.014 0.000 2.643 511 R HA 0.393 4.738 4.340 0.007 0.000 0.270 511 R C 0.350 176.647 176.300 -0.006 0.000 1.061 511 R CA 0.520 56.620 56.100 -0.001 0.000 1.107 511 R CB 0.882 31.190 30.300 0.013 0.000 0.999 511 R HN 0.529 nan 8.270 nan 0.000 0.460 512 A N 3.396 126.230 122.820 0.022 0.000 1.972 512 A HA -0.083 4.241 4.320 0.007 0.000 0.219 512 A C 2.180 179.849 177.584 0.141 0.000 1.169 512 A CA 1.531 53.587 52.037 0.032 0.000 0.635 512 A CB -1.002 18.093 19.000 0.158 0.000 0.810 512 A HN 0.980 nan 8.150 nan 0.000 0.446 513 G N -0.777 108.120 108.800 0.161 0.000 2.448 513 G HA2 -0.048 3.916 3.960 0.007 0.000 0.219 513 G HA3 -0.048 3.916 3.960 0.007 0.000 0.219 513 G C 1.421 176.384 174.900 0.105 0.000 1.127 513 G CA 1.165 46.368 45.100 0.171 0.000 0.766 513 G HN 0.316 nan 8.290 nan 0.000 0.552 514 V N 0.546 120.485 119.914 0.041 0.000 2.323 514 V HA -0.103 4.021 4.120 0.007 0.000 0.244 514 V C 2.753 178.828 176.094 -0.031 0.000 1.041 514 V CA 1.955 64.263 62.300 0.012 0.000 1.025 514 V CB -0.353 31.469 31.823 -0.001 0.000 0.656 514 V HN 0.329 nan 8.190 nan 0.000 0.451 515 K N -0.330 119.998 120.400 -0.120 0.000 2.020 515 K HA -0.218 4.107 4.320 0.007 0.000 0.212 515 K C 2.070 178.469 176.600 -0.335 0.000 1.050 515 K CA 2.046 58.168 56.287 -0.276 0.000 0.929 515 K CB -0.444 31.789 32.500 -0.445 0.000 0.714 515 K HN 0.362 nan 8.250 nan 0.000 0.443 516 F N 0.873 120.778 119.950 -0.075 0.000 2.146 516 F HA -0.133 4.399 4.527 0.008 0.000 0.298 516 F C 2.610 178.391 175.800 -0.033 0.000 1.096 516 F CA 1.143 59.100 58.000 -0.072 0.000 1.275 516 F CB -0.841 38.127 39.000 -0.053 0.000 1.008 516 F HN 0.043 nan 8.300 nan 0.000 0.480 517 A N -0.054 122.858 122.820 0.152 0.000 1.908 517 A HA -0.199 4.125 4.320 0.007 0.000 0.218 517 A C 1.990 179.621 177.584 0.079 0.000 1.181 517 A CA 2.129 54.225 52.037 0.097 0.000 0.627 517 A CB -0.845 18.200 19.000 0.074 0.000 0.818 517 A HN 0.278 nan 8.150 nan 0.000 0.445 518 D N -0.093 120.339 120.400 0.054 0.000 2.144 518 D HA -0.009 4.636 4.640 0.007 0.000 0.200 518 D C 2.256 178.632 176.300 0.128 0.000 0.978 518 D CA 1.386 55.433 54.000 0.079 0.000 0.833 518 D CB -0.418 40.418 40.800 0.060 0.000 0.961 518 D HN 0.414 nan 8.370 nan 0.000 0.470 519 A N 1.277 124.140 122.820 0.072 0.000 1.883 519 A HA -0.205 4.119 4.320 0.007 0.000 0.217 519 A C 1.822 179.517 177.584 0.185 0.000 1.186 519 A CA 1.771 53.872 52.037 0.106 0.000 0.624 519 A CB -0.473 18.413 19.000 -0.189 0.000 0.822 519 A HN 0.034 nan 8.150 nan 0.000 0.444 520 D N -0.010 120.474 120.400 0.140 0.000 2.149 520 D HA -0.131 4.513 4.640 0.007 0.000 0.198 520 D C 1.885 178.260 176.300 0.126 0.000 0.990 520 D CA 1.156 55.230 54.000 0.123 0.000 0.839 520 D CB -0.287 40.567 40.800 0.091 0.000 0.948 520 D HN 0.496 nan 8.370 nan 0.000 0.460 521 L N -0.002 121.306 121.223 0.142 0.000 2.095 521 L HA -0.020 4.324 4.340 0.007 0.000 0.204 521 L C 2.465 179.502 176.870 0.278 0.000 1.080 521 L CA 0.423 55.358 54.840 0.158 0.000 0.759 521 L CB -0.194 41.952 42.059 0.146 0.000 0.914 521 L HN -0.027 nan 8.230 nan 0.000 0.439 522 I N 0.099 120.855 120.570 0.309 0.000 2.179 522 I HA -0.179 3.995 4.170 0.007 0.000 0.242 522 I C 1.507 177.922 176.117 0.497 0.000 1.088 522 I CA 1.292 62.832 61.300 0.400 0.000 1.357 522 I CB -0.660 37.504 38.000 0.274 0.000 1.051 522 I HN 0.472 nan 8.210 nan 0.000 0.409 523 G N 0.633 109.657 108.800 0.372 0.000 2.212 523 G HA2 -0.238 3.726 3.960 0.007 0.000 0.255 523 G HA3 -0.238 3.726 3.960 0.007 0.000 0.255 523 G C 0.116 175.280 174.900 0.438 0.000 1.062 523 G CA -0.185 45.122 45.100 0.345 0.000 0.815 523 G HN 0.372 nan 8.290 nan 0.000 0.497 524 C N 0.947 120.471 119.300 0.372 0.000 2.653 524 C HA 0.348 4.813 4.460 0.007 0.000 0.421 524 C C 0.562 175.705 174.990 0.254 0.000 1.334 524 C CA -0.376 58.832 59.018 0.316 0.000 1.885 524 C CB 0.922 28.828 27.740 0.277 0.000 2.645 524 C HN 0.520 nan 8.230 nan 0.000 0.601 525 P HA -0.011 nan 4.420 nan 0.000 0.221 525 P C -0.025 177.355 177.300 0.133 0.000 1.150 525 P CA 1.378 64.580 63.100 0.171 0.000 0.800 525 P CB 0.210 32.009 31.700 0.165 0.000 0.787 526 I N 0.095 120.743 120.570 0.130 0.000 2.382 526 I HA 0.335 4.510 4.170 0.007 0.000 0.285 526 I C 0.516 176.692 176.117 0.097 0.000 1.007 526 I CA -0.961 60.390 61.300 0.085 0.000 1.142 526 I CB 1.895 39.916 38.000 0.035 0.000 1.289 526 I HN -0.259 nan 8.210 nan 0.000 0.453 527 R N 6.884 127.439 120.500 0.093 0.000 2.349 527 R HA 0.675 5.020 4.340 0.007 0.000 0.299 527 R C -1.078 175.261 176.300 0.065 0.000 1.027 527 R CA -0.381 55.777 56.100 0.097 0.000 0.958 527 R CB 0.973 31.345 30.300 0.121 0.000 1.047 527 R HN 0.610 nan 8.270 nan 0.000 0.468 528 I N 3.828 124.428 120.570 0.049 0.000 2.439 528 I HA 0.186 4.361 4.170 0.007 0.000 0.283 528 I C -0.471 175.671 176.117 0.041 0.000 1.023 528 I CA -0.678 60.639 61.300 0.030 0.000 1.100 528 I CB 2.153 40.151 38.000 -0.003 0.000 1.238 528 I HN 0.593 nan 8.210 nan 0.000 0.445 529 T N 5.602 120.205 114.554 0.082 0.000 2.780 529 T HA 0.306 4.660 4.350 0.007 0.000 0.294 529 T C 0.093 174.830 174.700 0.062 0.000 0.949 529 T CA -0.303 61.866 62.100 0.115 0.000 1.074 529 T CB 1.471 70.472 68.868 0.222 0.000 0.910 529 T HN 0.183 nan 8.240 nan 0.000 0.501 530 V N 3.903 123.840 119.914 0.038 0.000 2.311 530 V HA 0.688 4.812 4.120 0.007 0.000 0.275 530 V C 0.742 176.862 176.094 0.043 0.000 1.022 530 V CA -0.225 62.094 62.300 0.031 0.000 0.830 530 V CB 0.765 32.597 31.823 0.015 0.000 1.012 530 V HN 1.089 nan 8.190 nan 0.000 0.452 531 G N 3.940 112.770 108.800 0.050 0.000 3.214 531 G HA2 0.324 4.288 3.960 0.007 0.000 0.188 531 G HA3 0.324 4.288 3.960 0.007 0.000 0.188 531 G C 0.732 175.658 174.900 0.044 0.000 1.126 531 G CA 0.057 45.190 45.100 0.054 0.000 0.796 531 G HN 0.580 nan 8.290 nan 0.000 0.631 532 K N 0.185 120.607 120.400 0.036 0.000 2.293 532 K HA -0.109 4.215 4.320 0.007 0.000 0.204 532 K C 1.563 178.162 176.600 -0.003 0.000 1.045 532 K CA 1.591 57.891 56.287 0.022 0.000 0.933 532 K CB -0.118 32.391 32.500 0.014 0.000 0.736 532 K HN 0.291 nan 8.250 nan 0.000 0.463 533 K N 0.207 120.605 120.400 -0.003 0.000 2.444 533 K HA 0.164 4.489 4.320 0.007 0.000 0.193 533 K C 2.028 178.610 176.600 -0.030 0.000 1.024 533 K CA 0.389 56.661 56.287 -0.023 0.000 1.077 533 K CB 0.268 32.759 32.500 -0.015 0.000 0.833 533 K HN 0.256 nan 8.250 nan 0.000 0.517 534 A N 1.366 124.183 122.820 -0.005 0.000 1.917 534 A HA -0.190 4.134 4.320 0.007 0.000 0.219 534 A C 2.257 179.818 177.584 -0.037 0.000 1.182 534 A CA 1.726 53.773 52.037 0.016 0.000 0.633 534 A CB -0.888 18.161 19.000 0.082 0.000 0.819 534 A HN 0.174 nan 8.150 nan 0.000 0.448 535 V N 0.652 120.457 119.914 -0.183 0.000 2.370 535 V HA -0.259 3.866 4.120 0.007 0.000 0.252 535 V C 1.436 177.373 176.094 -0.261 0.000 1.068 535 V CA 2.806 64.799 62.300 -0.512 0.000 1.061 535 V CB -0.605 30.703 31.823 -0.859 0.000 0.656 535 V HN 0.606 nan 8.190 nan 0.000 0.455 536 D N -0.428 119.878 120.400 -0.156 0.000 2.340 536 D HA 0.179 4.823 4.640 0.007 0.000 0.220 536 D C 1.571 177.840 176.300 -0.051 0.000 1.039 536 D CA 0.985 54.929 54.000 -0.093 0.000 0.866 536 D CB 0.172 40.927 40.800 -0.075 0.000 0.913 536 D HN 0.681 nan 8.370 nan 0.000 0.523 537 G N 0.626 109.404 108.800 -0.037 0.000 2.147 537 G HA2 -0.259 3.705 3.960 0.007 0.000 0.244 537 G HA3 -0.259 3.705 3.960 0.007 0.000 0.244 537 G C 0.199 175.095 174.900 -0.007 0.000 1.005 537 G CA 0.214 45.309 45.100 -0.010 0.000 0.713 537 G HN 0.284 nan 8.290 nan 0.000 0.515 538 V N 0.288 120.195 119.914 -0.011 0.000 2.581 538 V HA 0.805 4.930 4.120 0.007 0.000 0.303 538 V C 0.666 176.760 176.094 -0.001 0.000 1.041 538 V CA -0.243 62.052 62.300 -0.008 0.000 0.907 538 V CB 1.923 33.738 31.823 -0.014 0.000 0.994 538 V HN 1.077 nan 8.190 nan 0.000 0.442 539 V N 1.560 121.475 119.914 0.001 0.000 3.074 539 V HA 0.713 4.837 4.120 0.007 0.000 0.314 539 V C -0.659 175.439 176.094 0.007 0.000 1.117 539 V CA -0.936 61.369 62.300 0.008 0.000 1.014 539 V CB 2.146 33.972 31.823 0.005 0.000 1.057 539 V HN 0.853 nan 8.190 nan 0.000 0.438 540 E N 1.359 121.569 120.200 0.018 0.000 2.146 540 E HA 0.572 4.926 4.350 0.007 0.000 0.282 540 E C -1.052 175.559 176.600 0.018 0.000 0.989 540 E CA -0.599 55.809 56.400 0.013 0.000 0.799 540 E CB 2.029 31.737 29.700 0.013 0.000 1.088 540 E HN 0.611 nan 8.360 nan 0.000 0.397 541 V N 3.848 123.767 119.914 0.008 0.000 2.465 541 V HA 0.231 4.355 4.120 0.007 0.000 0.279 541 V C -0.007 176.095 176.094 0.013 0.000 1.045 541 V CA -0.467 61.838 62.300 0.008 0.000 0.938 541 V CB 1.169 32.989 31.823 -0.005 0.000 0.986 541 V HN 0.564 nan 8.190 nan 0.000 0.467 542 K N 5.287 125.703 120.400 0.026 0.000 2.450 542 K HA 0.486 4.811 4.320 0.007 0.000 0.257 542 K C -1.001 175.623 176.600 0.039 0.000 0.953 542 K CA -0.680 55.622 56.287 0.026 0.000 0.844 542 K CB 1.079 33.593 32.500 0.024 0.000 1.103 542 K HN 0.501 nan 8.250 nan 0.000 0.429 543 I N 5.822 126.413 120.570 0.034 0.000 2.294 543 I HA 0.059 4.234 4.170 0.007 0.000 0.295 543 I C 1.167 177.311 176.117 0.046 0.000 1.098 543 I CA -0.194 61.134 61.300 0.046 0.000 1.277 543 I CB 0.766 38.790 38.000 0.041 0.000 1.434 543 I HN 0.687 nan 8.210 nan 0.000 0.498 544 K N 4.673 125.110 120.400 0.062 0.000 2.103 544 K HA -0.157 4.167 4.320 0.007 0.000 0.207 544 K C 1.850 178.478 176.600 0.046 0.000 1.048 544 K CA 1.027 57.349 56.287 0.058 0.000 0.930 544 K CB -0.026 32.524 32.500 0.083 0.000 0.716 544 K HN 0.487 nan 8.250 nan 0.000 0.444 545 R N 0.567 121.099 120.500 0.053 0.000 2.083 545 R HA -0.117 4.228 4.340 0.007 0.000 0.237 545 R C 1.967 178.285 176.300 0.031 0.000 1.137 545 R CA 2.147 58.273 56.100 0.044 0.000 0.951 545 R CB -0.096 30.236 30.300 0.054 0.000 0.851 545 R HN 0.381 nan 8.270 nan 0.000 0.434 546 T N -4.647 109.924 114.554 0.030 0.000 3.022 546 T HA 0.216 4.570 4.350 0.007 0.000 0.250 546 T C 1.322 176.031 174.700 0.014 0.000 1.060 546 T CA 0.604 62.717 62.100 0.021 0.000 1.013 546 T CB 0.875 69.757 68.868 0.023 0.000 0.982 546 T HN 0.412 nan 8.240 nan 0.000 0.508 547 G N 1.662 110.471 108.800 0.014 0.000 2.212 547 G HA2 -0.326 3.639 3.960 0.007 0.000 0.266 547 G HA3 -0.326 3.639 3.960 0.007 0.000 0.266 547 G C -0.050 174.852 174.900 0.002 0.000 0.978 547 G CA 0.349 45.452 45.100 0.005 0.000 0.632 547 G HN 0.887 nan 8.290 nan 0.000 0.537 548 E N 0.488 120.693 120.200 0.008 0.000 2.498 548 E HA 0.411 4.765 4.350 0.007 0.000 0.252 548 E C 0.644 177.246 176.600 0.003 0.000 1.025 548 E CA 0.252 56.656 56.400 0.007 0.000 0.938 548 E CB 0.039 29.746 29.700 0.012 0.000 0.947 548 E HN 0.424 nan 8.360 nan 0.000 0.478 549 M N 5.960 125.557 119.600 -0.004 0.000 2.456 549 M HA 0.474 4.959 4.480 0.007 0.000 0.324 549 M C -1.135 175.161 176.300 -0.006 0.000 1.124 549 M CA -0.875 54.420 55.300 -0.008 0.000 0.959 549 M CB 1.280 33.867 32.600 -0.021 0.000 1.692 549 M HN 0.523 nan 8.290 nan 0.000 0.444 550 L N -0.290 120.930 121.223 -0.005 0.000 2.505 550 L HA 0.651 4.995 4.340 0.007 0.000 0.259 550 L C -1.186 175.681 176.870 -0.005 0.000 0.952 550 L CA -1.049 53.788 54.840 -0.004 0.000 0.840 550 L CB 1.923 43.982 42.059 -0.001 0.000 1.358 550 L HN 0.562 nan 8.230 nan 0.000 0.409 551 E N 1.585 121.781 120.200 -0.006 0.000 2.338 551 E HA 0.525 4.879 4.350 0.007 0.000 0.272 551 E C -1.107 175.490 176.600 -0.005 0.000 1.029 551 E CA -0.318 56.079 56.400 -0.006 0.000 0.872 551 E CB 2.027 31.722 29.700 -0.008 0.000 1.015 551 E HN 0.444 nan 8.360 nan 0.000 0.417 552 V N 4.282 124.193 119.914 -0.005 0.000 2.686 552 V HA 0.269 4.393 4.120 0.007 0.000 0.306 552 V C -0.232 175.859 176.094 -0.005 0.000 1.065 552 V CA -0.950 61.347 62.300 -0.005 0.000 0.894 552 V CB 1.901 33.719 31.823 -0.007 0.000 1.004 552 V HN 0.660 nan 8.190 nan 0.000 0.424 553 R N 2.832 123.330 120.500 -0.004 0.000 2.590 553 R HA 0.137 4.482 4.340 0.007 0.000 0.274 553 R C 1.364 177.663 176.300 -0.001 0.000 1.061 553 R CA -0.307 55.791 56.100 -0.003 0.000 1.081 553 R CB 0.818 31.117 30.300 -0.001 0.000 0.984 553 R HN 0.865 nan 8.270 nan 0.000 0.448 554 K N 1.681 122.081 120.400 0.001 0.000 2.152 554 K HA -0.210 4.114 4.320 0.007 0.000 0.206 554 K C 0.704 177.309 176.600 0.007 0.000 1.048 554 K CA 1.727 58.016 56.287 0.003 0.000 0.933 554 K CB 0.020 32.525 32.500 0.008 0.000 0.721 554 K HN 0.477 nan 8.250 nan 0.000 0.447 555 E N 1.087 121.292 120.200 0.008 0.000 2.347 555 E HA -0.082 4.272 4.350 0.007 0.000 0.196 555 E C 0.989 177.598 176.600 0.014 0.000 1.008 555 E CA 1.028 57.436 56.400 0.012 0.000 0.852 555 E CB 0.177 29.883 29.700 0.010 0.000 0.783 555 E HN 0.501 nan 8.360 nan 0.000 0.505 556 E N -0.364 119.842 120.200 0.011 0.000 2.526 556 E HA 0.053 4.408 4.350 0.007 0.000 0.208 556 E C 1.187 177.794 176.600 0.012 0.000 0.997 556 E CA -0.197 56.211 56.400 0.013 0.000 0.961 556 E CB 0.281 29.987 29.700 0.010 0.000 1.030 556 E HN 0.072 nan 8.360 nan 0.000 0.483 557 L N 2.280 123.506 121.223 0.004 0.000 1.978 557 L HA -0.272 4.073 4.340 0.007 0.000 0.218 557 L C 2.289 179.158 176.870 -0.002 0.000 1.075 557 L CA 2.119 56.952 54.840 -0.012 0.000 0.767 557 L CB -0.420 41.622 42.059 -0.028 0.000 0.890 557 L HN 0.136 nan 8.230 nan 0.000 0.434 558 E N -1.190 119.031 120.200 0.034 0.000 2.049 558 E HA -0.244 4.111 4.350 0.007 0.000 0.198 558 E C 2.117 178.773 176.600 0.094 0.000 1.007 558 E CA 1.673 58.133 56.400 0.099 0.000 0.809 558 E CB -0.095 29.675 29.700 0.116 0.000 0.749 558 E HN 0.585 nan 8.360 nan 0.000 0.450 559 S N -0.166 115.569 115.700 0.059 0.000 2.359 559 S HA -0.186 4.289 4.470 0.007 0.000 0.223 559 S C 2.057 176.686 174.600 0.048 0.000 1.039 559 S CA 1.833 60.062 58.200 0.049 0.000 1.042 559 S CB -0.542 62.677 63.200 0.033 0.000 0.915 559 S HN 0.384 nan 8.310 nan 0.000 0.439 560 T N 2.537 117.112 114.554 0.034 0.000 2.821 560 T HA 0.073 4.428 4.350 0.007 0.000 0.267 560 T C 1.765 176.485 174.700 0.033 0.000 1.046 560 T CA 0.885 63.000 62.100 0.025 0.000 1.139 560 T CB -0.330 68.544 68.868 0.010 0.000 0.871 560 T HN 0.229 nan 8.240 nan 0.000 0.454 561 L N 0.527 121.771 121.223 0.036 0.000 2.072 561 L HA -0.051 4.293 4.340 0.007 0.000 0.205 561 L C 2.894 179.844 176.870 0.132 0.000 1.079 561 L CA 0.776 55.647 54.840 0.051 0.000 0.752 561 L CB -0.674 41.352 42.059 -0.055 0.000 0.906 561 L HN 0.258 nan 8.230 nan 0.000 0.436 562 S N 0.537 116.331 115.700 0.158 0.000 2.378 562 S HA -0.252 4.222 4.470 0.007 0.000 0.229 562 S C 1.946 176.593 174.600 0.079 0.000 1.052 562 S CA 1.812 60.086 58.200 0.123 0.000 1.084 562 S CB -0.288 62.970 63.200 0.096 0.000 0.950 562 S HN 0.291 nan 8.310 nan 0.000 0.440 563 I N 0.994 121.601 120.570 0.061 0.000 2.315 563 I HA -0.150 4.024 4.170 0.007 0.000 0.248 563 I C 2.037 178.180 176.117 0.043 0.000 1.117 563 I CA 0.997 62.323 61.300 0.044 0.000 1.404 563 I CB -0.273 37.747 38.000 0.033 0.000 1.071 563 I HN 0.299 nan 8.210 nan 0.000 0.419 564 L N -0.488 120.764 121.223 0.048 0.000 2.291 564 L HA -0.059 4.285 4.340 0.007 0.000 0.214 564 L C 1.197 178.100 176.870 0.055 0.000 1.120 564 L CA 0.396 55.263 54.840 0.045 0.000 0.799 564 L CB -0.281 41.801 42.059 0.038 0.000 0.925 564 L HN 0.235 nan 8.230 nan 0.000 0.446 565 M N 0.000 119.643 119.600 0.072 0.000 2.572 565 M HA 0.000 4.484 4.480 0.007 0.000 0.227 565 M CA 0.000 55.347 55.300 0.078 0.000 0.988 565 M CB 0.000 32.669 32.600 0.115 0.000 1.302 565 M HN 0.000 nan 8.290 nan 0.000 0.411