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 2avf_1_B DATA FIRST_RESID 11 DATA SEQUENCE TLPRVKVDLV KPPFVHAHDQ VAKTGPRVVE FTMTIEEKKL VIDREGTEIH DATA SEQUENCE AMTFNGSVPG PLMVVHENDY VELRLINPDT NTLLHNIDFH AATGALGGGA DATA SEQUENCE LTQVNPGEET TLRFKATKPG VFVYHCAPEG MVPWHVTSGM NGAIMVLPRD DATA SEQUENCE GLKDEKGQPL TYDKIYYVGE QDFYVPKDEA GNYKKYETPG EAYEDAVKAM DATA SEQUENCE RTLTPTHIVF NGAVGALTGD HALTAAVGER VLVVHSQANR DTRPHLIGGH DATA SEQUENCE GDYVWATGKF RNPPDLDQET WLIPGGTAGA AFYTFRQPGV YAYVNHNLIE DATA SEQUENCE AFELGAAGHF KVTGEW 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.654 174.700 -0.077 0.000 1.109 11 T CA 0.000 62.054 62.100 -0.076 0.000 1.349 11 T CB 0.000 68.829 68.868 -0.064 0.000 0.612 12 L N 3.584 124.744 121.223 -0.105 0.000 2.349 12 L HA 0.614 4.953 4.340 -0.001 0.000 0.275 12 L C -2.348 174.474 176.870 -0.080 0.000 1.115 12 L CA -1.710 53.076 54.840 -0.089 0.000 0.820 12 L CB 0.251 42.240 42.059 -0.116 0.000 1.135 12 L HN 0.075 nan 8.230 nan 0.000 0.445 13 P HA 0.241 nan 4.420 nan 0.000 0.271 13 P C -0.877 176.385 177.300 -0.062 0.000 1.216 13 P CA -0.191 62.875 63.100 -0.056 0.000 0.771 13 P CB 0.543 32.216 31.700 -0.044 0.000 0.864 14 R N 1.277 121.736 120.500 -0.070 0.000 2.532 14 R HA 0.695 5.034 4.340 -0.001 0.000 0.295 14 R C -1.007 175.240 176.300 -0.088 0.000 0.968 14 R CA -1.079 54.971 56.100 -0.083 0.000 0.916 14 R CB 1.947 32.194 30.300 -0.089 0.000 1.124 14 R HN 0.269 nan 8.270 nan 0.000 0.463 15 V N 2.832 122.678 119.914 -0.113 0.000 2.569 15 V HA 0.310 4.429 4.120 -0.001 0.000 0.301 15 V C -0.768 175.207 176.094 -0.199 0.000 1.044 15 V CA -0.806 61.419 62.300 -0.125 0.000 0.874 15 V CB 1.631 33.396 31.823 -0.096 0.000 1.002 15 V HN 0.711 nan 8.190 nan 0.000 0.424 16 K N 4.803 125.095 120.400 -0.180 0.000 2.237 16 K HA 0.690 5.009 4.320 -0.001 0.000 0.270 16 K C -1.319 175.118 176.600 -0.271 0.000 1.015 16 K CA -0.356 55.794 56.287 -0.228 0.000 0.949 16 K CB 1.586 33.998 32.500 -0.146 0.000 0.976 16 K HN 0.624 nan 8.250 nan 0.000 0.472 17 V N 3.015 122.696 119.914 -0.388 0.000 2.789 17 V HA 0.201 4.320 4.120 -0.001 0.000 0.311 17 V C -1.289 174.662 176.094 -0.238 0.000 1.073 17 V CA -0.947 61.113 62.300 -0.400 0.000 0.921 17 V CB 2.132 33.494 31.823 -0.768 0.000 1.009 17 V HN 0.829 nan 8.190 nan 0.000 0.426 18 D N 4.219 124.539 120.400 -0.134 0.000 2.454 18 D HA 0.435 5.074 4.640 -0.001 0.000 0.225 18 D C -0.063 176.266 176.300 0.049 0.000 1.081 18 D CA -0.139 53.849 54.000 -0.020 0.000 0.864 18 D CB 1.494 42.300 40.800 0.009 0.000 1.040 18 D HN 0.322 nan 8.370 nan 0.000 0.517 19 L N 1.529 122.815 121.223 0.104 0.000 2.485 19 L HA 0.151 4.490 4.340 -0.001 0.000 0.275 19 L C 0.717 177.705 176.870 0.197 0.000 1.207 19 L CA -0.234 54.725 54.840 0.199 0.000 0.855 19 L CB 0.336 42.520 42.059 0.209 0.000 1.114 19 L HN 0.129 nan 8.230 nan 0.000 0.485 20 V N 0.057 120.122 119.914 0.251 0.000 2.919 20 V HA 0.455 4.574 4.120 -0.001 0.000 0.316 20 V C -0.149 176.090 176.094 0.242 0.000 1.077 20 V CA -1.268 61.166 62.300 0.223 0.000 0.977 20 V CB 1.624 33.593 31.823 0.242 0.000 1.039 20 V HN 0.730 nan 8.190 nan 0.000 0.441 21 K N 2.974 123.506 120.400 0.222 0.000 2.401 21 K HA 0.352 4.672 4.320 -0.001 0.000 0.278 21 K C -2.420 174.351 176.600 0.284 0.000 1.018 21 K CA -1.172 55.248 56.287 0.222 0.000 0.981 21 K CB 0.720 33.326 32.500 0.176 0.000 0.933 21 K HN 0.581 nan 8.250 nan 0.000 0.477 22 P HA 0.008 nan 4.420 nan 0.000 0.271 22 P C -2.196 175.139 177.300 0.058 0.000 1.233 22 P CA -1.117 62.080 63.100 0.161 0.000 0.789 22 P CB 0.330 32.091 31.700 0.101 0.000 0.951 23 P HA -0.040 nan 4.420 nan 0.000 0.237 23 P C -0.098 177.136 177.300 -0.109 0.000 1.178 23 P CA 0.676 63.638 63.100 -0.230 0.000 0.766 23 P CB 0.041 31.464 31.700 -0.462 0.000 0.876 24 F N 0.211 120.280 119.950 0.197 0.000 2.444 24 F HA 0.176 4.701 4.527 -0.002 0.000 0.331 24 F C 1.206 177.105 175.800 0.164 0.000 1.167 24 F CA -0.247 57.866 58.000 0.188 0.000 1.262 24 F CB 0.119 39.212 39.000 0.154 0.000 1.196 24 F HN -0.338 nan 8.300 nan 0.000 0.583 25 V N 0.666 120.758 119.914 0.297 0.000 2.735 25 V HA 0.226 4.345 4.120 -0.001 0.000 0.310 25 V C -0.060 176.160 176.094 0.210 0.000 1.061 25 V CA -1.137 61.279 62.300 0.194 0.000 0.913 25 V CB 1.603 33.478 31.823 0.086 0.000 1.005 25 V HN 0.815 nan 8.190 nan 0.000 0.428 26 H N 2.629 121.846 119.070 0.246 0.000 2.852 26 H HA 0.504 5.059 4.556 -0.002 0.000 0.362 26 H C 0.216 175.718 175.328 0.290 0.000 1.122 26 H CA 0.046 56.232 56.048 0.231 0.000 1.419 26 H CB 0.923 30.818 29.762 0.220 0.000 1.401 26 H HN 0.810 nan 8.280 nan 0.000 0.609 27 A N 2.631 125.646 122.820 0.324 0.000 2.520 27 A HA 0.300 4.619 4.320 -0.001 0.000 0.235 27 A C -0.251 177.518 177.584 0.308 0.000 1.065 27 A CA 0.758 52.905 52.037 0.183 0.000 0.764 27 A CB -0.589 18.483 19.000 0.121 0.000 1.002 27 A HN 1.081 nan 8.150 nan 0.000 0.502 28 H N -1.648 117.496 119.070 0.122 0.000 2.935 28 H HA 0.567 5.122 4.556 -0.002 0.000 0.297 28 H C -1.999 173.397 175.328 0.113 0.000 1.423 28 H CA -0.988 55.148 56.048 0.147 0.000 1.161 28 H CB 0.611 30.451 29.762 0.130 0.000 1.841 28 H HN 0.383 nan 8.280 nan 0.000 0.506 29 D N 1.159 121.706 120.400 0.244 0.000 2.303 29 D HA 0.124 4.763 4.640 -0.001 0.000 0.236 29 D C 0.482 176.960 176.300 0.297 0.000 1.068 29 D CA -0.423 53.655 54.000 0.131 0.000 0.830 29 D CB 2.290 43.124 40.800 0.056 0.000 1.109 29 D HN 0.656 nan 8.370 nan 0.000 0.496 30 Q N 0.354 120.221 119.800 0.111 0.000 2.045 30 Q HA -0.072 4.267 4.340 -0.001 0.000 0.206 30 Q C 0.464 176.588 176.000 0.208 0.000 0.991 30 Q CA 0.963 56.821 55.803 0.093 0.000 0.851 30 Q CB 0.198 28.800 28.738 -0.227 0.000 0.911 30 Q HN 0.302 nan 8.270 nan 0.000 0.418 31 V N 1.521 121.482 119.914 0.078 0.000 2.385 31 V HA 0.319 4.438 4.120 -0.001 0.000 0.269 31 V C -0.040 176.029 176.094 -0.042 0.000 1.043 31 V CA -0.682 61.643 62.300 0.041 0.000 0.906 31 V CB 0.730 32.539 31.823 -0.024 0.000 0.995 31 V HN 0.261 nan 8.190 nan 0.000 0.467 32 A N 4.921 127.615 122.820 -0.210 0.000 2.540 32 A HA 0.189 4.508 4.320 -0.001 0.000 0.239 32 A C 1.029 178.487 177.584 -0.210 0.000 1.061 32 A CA 0.188 51.934 52.037 -0.484 0.000 0.758 32 A CB 0.030 18.671 19.000 -0.599 0.000 0.991 32 A HN 0.918 nan 8.150 nan 0.000 0.502 33 K N 0.472 120.768 120.400 -0.172 0.000 2.358 33 K HA 0.105 4.424 4.320 -0.001 0.000 0.197 33 K C 0.552 177.102 176.600 -0.084 0.000 1.025 33 K CA 0.882 57.110 56.287 -0.098 0.000 1.104 33 K CB 0.225 32.683 32.500 -0.070 0.000 0.855 33 K HN 0.958 nan 8.250 nan 0.000 0.531 34 T N -3.865 110.627 114.554 -0.104 0.000 2.590 34 T HA 0.560 4.910 4.350 -0.001 0.000 0.282 34 T C 0.442 175.101 174.700 -0.068 0.000 0.989 34 T CA -0.771 61.285 62.100 -0.072 0.000 1.091 34 T CB 1.348 70.180 68.868 -0.060 0.000 1.460 34 T HN 0.010 nan 8.240 nan 0.000 0.499 35 G N 0.039 108.814 108.800 -0.042 0.000 2.671 35 G HA2 0.689 4.648 3.960 -0.001 0.000 0.275 35 G HA3 0.689 4.648 3.960 -0.001 0.000 0.275 35 G C -2.779 172.116 174.900 -0.007 0.000 1.368 35 G CA -1.825 43.262 45.100 -0.022 0.000 1.044 35 G HN 0.698 nan 8.290 nan 0.000 0.543 36 P HA 0.161 nan 4.420 nan 0.000 0.265 36 P C -0.332 176.998 177.300 0.050 0.000 1.187 36 P CA 0.559 63.694 63.100 0.057 0.000 0.766 36 P CB 0.464 32.221 31.700 0.095 0.000 0.820 37 R N 0.841 121.381 120.500 0.067 0.000 2.764 37 R HA 0.527 4.866 4.340 -0.001 0.000 0.270 37 R C -1.471 174.862 176.300 0.055 0.000 1.014 37 R CA -1.133 54.986 56.100 0.032 0.000 0.904 37 R CB 1.535 31.834 30.300 -0.002 0.000 1.236 37 R HN 0.097 nan 8.270 nan 0.000 0.466 38 V N 2.482 122.392 119.914 -0.006 0.000 2.318 38 V HA 0.213 4.332 4.120 -0.001 0.000 0.271 38 V C -0.114 175.934 176.094 -0.076 0.000 1.030 38 V CA -0.604 61.684 62.300 -0.019 0.000 0.844 38 V CB 1.360 33.134 31.823 -0.081 0.000 1.015 38 V HN 0.390 nan 8.190 nan 0.000 0.460 39 V N 5.423 125.285 119.914 -0.088 0.000 2.406 39 V HA 0.312 4.431 4.120 -0.001 0.000 0.272 39 V C 0.291 176.179 176.094 -0.343 0.000 1.043 39 V CA -0.596 61.566 62.300 -0.230 0.000 0.915 39 V CB 1.080 32.799 31.823 -0.173 0.000 0.988 39 V HN 0.877 nan 8.190 nan 0.000 0.466 40 E N 4.684 124.623 120.200 -0.435 0.000 2.174 40 E HA 0.574 4.923 4.350 -0.001 0.000 0.282 40 E C -1.286 174.996 176.600 -0.530 0.000 0.992 40 E CA -0.222 55.975 56.400 -0.339 0.000 0.803 40 E CB 1.408 30.987 29.700 -0.201 0.000 1.090 40 E HN 0.525 nan 8.360 nan 0.000 0.396 41 F N 0.552 120.443 119.950 -0.099 0.000 2.598 41 F HA 0.521 5.047 4.527 -0.002 0.000 0.327 41 F C 0.315 176.081 175.800 -0.057 0.000 1.057 41 F CA -0.645 57.301 58.000 -0.089 0.000 0.957 41 F CB 2.365 41.306 39.000 -0.098 0.000 1.278 41 F HN 0.155 nan 8.300 nan 0.000 0.484 42 T N 2.610 117.268 114.554 0.174 0.000 2.952 42 T HA 0.656 5.005 4.350 -0.001 0.000 0.305 42 T C -0.840 173.925 174.700 0.109 0.000 1.064 42 T CA -0.695 61.468 62.100 0.104 0.000 1.008 42 T CB 1.482 70.386 68.868 0.060 0.000 1.078 42 T HN 0.403 nan 8.240 nan 0.000 0.459 43 M N 1.890 121.551 119.600 0.101 0.000 2.484 43 M HA 0.446 4.925 4.480 -0.001 0.000 0.289 43 M C -1.024 175.355 176.300 0.132 0.000 1.206 43 M CA -0.739 54.636 55.300 0.124 0.000 0.892 43 M CB 2.915 35.590 32.600 0.125 0.000 1.712 43 M HN 0.467 nan 8.290 nan 0.000 0.462 44 T N 3.067 117.698 114.554 0.128 0.000 2.791 44 T HA 0.555 4.904 4.350 -0.001 0.000 0.288 44 T C -0.005 174.740 174.700 0.075 0.000 0.999 44 T CA -0.506 61.651 62.100 0.094 0.000 0.952 44 T CB 0.665 69.573 68.868 0.067 0.000 0.938 44 T HN 0.439 nan 8.240 nan 0.000 0.444 45 I N 2.944 123.535 120.570 0.036 0.000 2.752 45 I HA 0.146 4.315 4.170 -0.001 0.000 0.287 45 I C 0.802 176.858 176.117 -0.101 0.000 1.188 45 I CA 0.371 61.602 61.300 -0.116 0.000 1.427 45 I CB 0.444 38.306 38.000 -0.229 0.000 1.365 45 I HN 0.596 nan 8.210 nan 0.000 0.585 46 E N 5.936 126.043 120.200 -0.154 0.000 2.281 46 E HA 0.286 4.635 4.350 -0.001 0.000 0.266 46 E C -1.365 175.166 176.600 -0.115 0.000 0.893 46 E CA -0.613 55.733 56.400 -0.089 0.000 0.798 46 E CB 1.206 30.884 29.700 -0.038 0.000 1.245 46 E HN 0.528 nan 8.360 nan 0.000 0.410 47 E N 4.165 124.320 120.200 -0.075 0.000 2.174 47 E HA 0.351 4.700 4.350 -0.001 0.000 0.282 47 E C -0.711 175.881 176.600 -0.014 0.000 0.992 47 E CA -0.411 55.950 56.400 -0.064 0.000 0.803 47 E CB 1.377 31.057 29.700 -0.034 0.000 1.090 47 E HN 0.409 nan 8.360 nan 0.000 0.396 48 K N 1.249 121.646 120.400 -0.006 0.000 2.597 48 K HA 0.382 4.701 4.320 -0.001 0.000 0.282 48 K C -1.085 175.502 176.600 -0.022 0.000 0.975 48 K CA -1.109 55.184 56.287 0.011 0.000 0.867 48 K CB 1.279 33.770 32.500 -0.016 0.000 1.465 48 K HN 0.063 nan 8.250 nan 0.000 0.417 49 K N 0.870 121.236 120.400 -0.057 0.000 2.355 49 K HA 0.315 4.634 4.320 -0.001 0.000 0.270 49 K C -0.856 175.648 176.600 -0.160 0.000 1.003 49 K CA -0.506 55.666 56.287 -0.191 0.000 0.957 49 K CB 0.341 32.726 32.500 -0.192 0.000 0.939 49 K HN 0.403 nan 8.250 nan 0.000 0.482 50 L N 2.026 123.120 121.223 -0.215 0.000 2.493 50 L HA 0.245 4.584 4.340 -0.001 0.000 0.265 50 L C -1.373 175.350 176.870 -0.245 0.000 0.954 50 L CA -0.641 54.080 54.840 -0.198 0.000 0.844 50 L CB 2.313 44.253 42.059 -0.200 0.000 1.302 50 L HN 0.309 nan 8.230 nan 0.000 0.405 51 V N 5.647 125.445 119.914 -0.195 0.000 2.364 51 V HA 0.259 4.378 4.120 -0.001 0.000 0.272 51 V C 1.133 177.096 176.094 -0.219 0.000 1.036 51 V CA -0.085 62.094 62.300 -0.200 0.000 0.880 51 V CB 1.147 32.891 31.823 -0.132 0.000 0.991 51 V HN 0.755 nan 8.190 nan 0.000 0.460 52 I N 0.588 120.971 120.570 -0.312 0.000 3.968 52 I HA 0.382 4.551 4.170 -0.001 0.000 0.328 52 I C 0.331 176.343 176.117 -0.175 0.000 1.290 52 I CA -0.001 61.120 61.300 -0.299 0.000 1.163 52 I CB 0.339 38.004 38.000 -0.559 0.000 1.024 52 I HN 0.661 nan 8.210 nan 0.000 0.413 53 D N -0.111 120.206 120.400 -0.139 0.000 2.744 53 D HA 0.296 4.935 4.640 -0.001 0.000 0.304 53 D C 0.479 176.764 176.300 -0.024 0.000 1.179 53 D CA -0.779 53.204 54.000 -0.029 0.000 1.024 53 D CB 0.884 41.727 40.800 0.073 0.000 1.453 53 D HN -0.292 nan 8.370 nan 0.000 0.529 54 R N -0.863 119.641 120.500 0.006 0.000 2.275 54 R HA 0.196 4.535 4.340 -0.001 0.000 0.199 54 R C 0.519 176.826 176.300 0.010 0.000 0.989 54 R CA 0.678 56.782 56.100 0.007 0.000 1.016 54 R CB -0.196 30.114 30.300 0.017 0.000 0.918 54 R HN 0.420 nan 8.270 nan 0.000 0.473 55 E N -0.787 119.426 120.200 0.022 0.000 2.437 55 E HA 0.227 4.576 4.350 -0.001 0.000 0.189 55 E C 0.754 177.361 176.600 0.013 0.000 1.054 55 E CA 0.495 56.914 56.400 0.032 0.000 0.874 55 E CB 0.291 30.035 29.700 0.075 0.000 1.011 55 E HN 0.297 nan 8.360 nan 0.000 0.474 56 G N 0.696 109.485 108.800 -0.019 0.000 2.153 56 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.252 56 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.252 56 G C 0.394 175.248 174.900 -0.075 0.000 0.994 56 G CA 0.508 45.581 45.100 -0.045 0.000 0.698 56 G HN 0.285 nan 8.290 nan 0.000 0.521 57 T N 0.736 115.232 114.554 -0.097 0.000 2.829 57 T HA 0.369 4.718 4.350 -0.001 0.000 0.293 57 T C 0.332 174.878 174.700 -0.256 0.000 0.970 57 T CA 0.879 62.872 62.100 -0.178 0.000 1.168 57 T CB 1.270 69.944 68.868 -0.323 0.000 0.911 57 T HN 0.513 nan 8.240 nan 0.000 0.535 58 E N 2.930 122.997 120.200 -0.223 0.000 2.207 58 E HA 0.667 5.016 4.350 -0.001 0.000 0.270 58 E C -0.504 175.930 176.600 -0.277 0.000 0.927 58 E CA -0.889 55.361 56.400 -0.251 0.000 0.799 58 E CB 0.950 30.532 29.700 -0.198 0.000 1.172 58 E HN 0.693 nan 8.360 nan 0.000 0.404 59 I N -0.748 119.621 120.570 -0.334 0.000 3.095 59 I HA 0.413 4.582 4.170 -0.001 0.000 0.310 59 I C -1.008 174.916 176.117 -0.320 0.000 1.196 59 I CA -1.011 60.118 61.300 -0.286 0.000 0.985 59 I CB 2.218 39.992 38.000 -0.377 0.000 1.250 59 I HN 0.468 nan 8.210 nan 0.000 0.446 60 H N 3.341 122.380 119.070 -0.051 0.000 2.872 60 H HA 0.561 5.116 4.556 -0.001 0.000 0.273 60 H C -0.043 175.207 175.328 -0.130 0.000 1.205 60 H CA -0.219 55.792 56.048 -0.061 0.000 1.342 60 H CB 1.178 30.939 29.762 -0.001 0.000 1.469 60 H HN 0.793 nan 8.280 nan 0.000 0.487 61 A N 4.106 126.884 122.820 -0.069 0.000 2.322 61 A HA 0.493 4.812 4.320 -0.001 0.000 0.269 61 A C 0.288 177.794 177.584 -0.130 0.000 1.094 61 A CA -0.428 51.557 52.037 -0.087 0.000 0.807 61 A CB 0.523 19.479 19.000 -0.074 0.000 1.047 61 A HN 0.704 nan 8.150 nan 0.000 0.487 62 M N 2.367 121.851 119.600 -0.195 0.000 2.134 62 M HA 0.378 4.857 4.480 -0.001 0.000 0.310 62 M C -0.116 176.000 176.300 -0.307 0.000 0.966 62 M CA -0.215 54.903 55.300 -0.303 0.000 0.922 62 M CB 2.006 34.338 32.600 -0.446 0.000 1.537 62 M HN 0.900 nan 8.290 nan 0.000 0.424 63 T N -0.641 113.722 114.554 -0.319 0.000 2.901 63 T HA 0.729 5.078 4.350 -0.001 0.000 0.293 63 T C -0.951 173.537 174.700 -0.354 0.000 1.084 63 T CA -0.685 61.253 62.100 -0.269 0.000 1.008 63 T CB 1.418 70.238 68.868 -0.079 0.000 1.170 63 T HN 0.269 nan 8.240 nan 0.000 0.509 64 F N 1.903 121.863 119.950 0.015 0.000 2.361 64 F HA 0.490 5.016 4.527 -0.001 0.000 0.364 64 F C 0.820 176.657 175.800 0.060 0.000 1.117 64 F CA -0.684 57.341 58.000 0.043 0.000 1.071 64 F CB 0.528 39.607 39.000 0.131 0.000 1.188 64 F HN 0.747 nan 8.300 nan 0.000 0.464 65 N N 2.108 120.926 118.700 0.196 0.000 2.776 65 N HA -0.181 4.558 4.740 -0.001 0.000 0.249 65 N C 1.052 176.622 175.510 0.099 0.000 1.111 65 N CA 1.191 54.325 53.050 0.142 0.000 0.711 65 N CB -1.209 37.380 38.487 0.170 0.000 1.065 65 N HN 1.073 nan 8.380 nan 0.000 0.556 66 G N -1.997 106.838 108.800 0.059 0.000 2.168 66 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.263 66 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.263 66 G C 0.098 175.023 174.900 0.042 0.000 0.977 66 G CA 1.188 46.309 45.100 0.034 0.000 0.659 66 G HN 1.493 nan 8.290 nan 0.000 0.533 67 S N -1.649 114.096 115.700 0.075 0.000 2.600 67 S HA 0.814 5.283 4.470 -0.001 0.000 0.300 67 S C -0.745 173.907 174.600 0.085 0.000 1.087 67 S CA -0.532 57.713 58.200 0.076 0.000 0.965 67 S CB 3.193 66.454 63.200 0.102 0.000 1.089 67 S HN 0.987 nan 8.310 nan 0.000 0.496 68 V N 3.439 123.391 119.914 0.063 0.000 2.409 68 V HA 0.521 4.640 4.120 -0.001 0.000 0.290 68 V C -2.138 173.963 176.094 0.012 0.000 1.017 68 V CA -1.670 60.667 62.300 0.061 0.000 0.841 68 V CB 1.548 33.430 31.823 0.099 0.000 1.003 68 V HN 0.868 nan 8.190 nan 0.000 0.426 69 P HA 0.272 nan 4.420 nan 0.000 0.279 69 P C 0.277 177.677 177.300 0.168 0.000 1.282 69 P CA -0.067 63.062 63.100 0.048 0.000 0.788 69 P CB 1.051 32.736 31.700 -0.024 0.000 1.139 70 G N 0.007 108.955 108.800 0.247 0.000 2.606 70 G HA2 0.341 4.300 3.960 -0.001 0.000 0.252 70 G HA3 0.341 4.300 3.960 -0.001 0.000 0.252 70 G C -2.264 172.840 174.900 0.341 0.000 1.206 70 G CA -1.129 44.187 45.100 0.360 0.000 0.861 70 G HN 0.419 nan 8.290 nan 0.000 0.561 71 P HA 0.060 nan 4.420 nan 0.000 0.270 71 P C -0.461 176.957 177.300 0.197 0.000 1.223 71 P CA -0.417 62.850 63.100 0.278 0.000 0.785 71 P CB 1.045 32.890 31.700 0.240 0.000 0.923 72 L N 2.722 124.005 121.223 0.099 0.000 2.281 72 L HA 0.306 4.646 4.340 -0.001 0.000 0.285 72 L C 0.133 177.016 176.870 0.022 0.000 1.074 72 L CA -0.040 54.715 54.840 -0.142 0.000 0.817 72 L CB -0.030 41.860 42.059 -0.282 0.000 1.168 72 L HN 0.289 nan 8.230 nan 0.000 0.434 73 M N 5.122 124.696 119.600 -0.044 0.000 2.318 73 M HA 0.531 5.010 4.480 -0.001 0.000 0.347 73 M C -0.964 175.333 176.300 -0.006 0.000 1.175 73 M CA -0.639 54.596 55.300 -0.108 0.000 1.075 73 M CB 1.796 34.028 32.600 -0.613 0.000 1.614 73 M HN 0.300 nan 8.290 nan 0.000 0.456 74 V N 3.861 123.926 119.914 0.251 0.000 2.525 74 V HA 0.677 4.796 4.120 -0.001 0.000 0.299 74 V C -0.330 175.885 176.094 0.201 0.000 1.034 74 V CA -0.708 61.600 62.300 0.013 0.000 0.863 74 V CB 1.650 33.194 31.823 -0.466 0.000 0.999 74 V HN 0.787 nan 8.190 nan 0.000 0.423 75 V N 1.913 121.870 119.914 0.072 0.000 3.105 75 V HA 0.764 4.883 4.120 -0.001 0.000 0.311 75 V C -1.086 174.973 176.094 -0.058 0.000 1.282 75 V CA -0.849 61.526 62.300 0.125 0.000 1.065 75 V CB 2.372 34.270 31.823 0.125 0.000 1.136 75 V HN 0.805 nan 8.190 nan 0.000 0.469 76 H N -0.407 118.698 119.070 0.058 0.000 2.621 76 H HA 0.553 5.108 4.556 -0.001 0.000 0.360 76 H C -0.366 174.979 175.328 0.029 0.000 1.163 76 H CA -0.154 55.924 56.048 0.049 0.000 1.194 76 H CB 1.582 31.370 29.762 0.043 0.000 1.649 76 H HN 0.964 nan 8.280 nan 0.000 0.532 77 E N 1.422 121.701 120.200 0.131 0.000 2.694 77 E HA -0.212 4.137 4.350 -0.001 0.000 0.250 77 E C -0.348 176.282 176.600 0.051 0.000 0.963 77 E CA 0.902 57.350 56.400 0.080 0.000 0.949 77 E CB -0.221 29.534 29.700 0.092 0.000 0.911 77 E HN 0.850 nan 8.360 nan 0.000 0.500 78 N N 2.094 120.783 118.700 -0.018 0.000 2.979 78 N HA -0.162 4.577 4.740 -0.001 0.000 0.234 78 N C -1.057 174.403 175.510 -0.084 0.000 0.938 78 N CA 0.651 53.660 53.050 -0.067 0.000 0.961 78 N CB -0.499 37.983 38.487 -0.008 0.000 1.089 78 N HN 0.528 nan 8.380 nan 0.000 0.576 79 D N -0.386 119.983 120.400 -0.051 0.000 2.383 79 D HA 0.232 4.871 4.640 -0.001 0.000 0.248 79 D C -0.175 176.033 176.300 -0.153 0.000 1.170 79 D CA 0.372 54.373 54.000 0.002 0.000 0.977 79 D CB 0.415 41.244 40.800 0.049 0.000 1.120 79 D HN 0.030 nan 8.370 nan 0.000 0.481 80 Y N -0.273 119.950 120.300 -0.130 0.000 2.341 80 Y HA 0.318 4.867 4.550 -0.002 0.000 0.337 80 Y C 0.171 175.888 175.900 -0.305 0.000 1.014 80 Y CA -0.707 57.258 58.100 -0.225 0.000 1.111 80 Y CB 1.479 39.839 38.460 -0.167 0.000 1.194 80 Y HN -0.082 nan 8.280 nan 0.000 0.462 81 V N 3.871 123.481 119.914 -0.506 0.000 2.383 81 V HA 0.272 4.391 4.120 -0.001 0.000 0.275 81 V C -0.317 175.521 176.094 -0.427 0.000 1.036 81 V CA -0.791 61.191 62.300 -0.531 0.000 0.889 81 V CB 1.264 32.429 31.823 -1.097 0.000 0.985 81 V HN 0.721 nan 8.190 nan 0.000 0.459 82 E N 4.132 124.247 120.200 -0.142 0.000 2.191 82 E HA 0.582 4.931 4.350 -0.001 0.000 0.263 82 E C -1.605 175.000 176.600 0.009 0.000 0.881 82 E CA -0.744 55.604 56.400 -0.087 0.000 0.757 82 E CB 1.814 31.473 29.700 -0.068 0.000 1.147 82 E HN 0.557 nan 8.360 nan 0.000 0.414 83 L N 4.445 125.667 121.223 -0.001 0.000 2.362 83 L HA 0.483 4.822 4.340 -0.001 0.000 0.275 83 L C -1.082 175.822 176.870 0.057 0.000 0.998 83 L CA -0.485 54.390 54.840 0.058 0.000 0.820 83 L CB 1.541 43.620 42.059 0.034 0.000 1.270 83 L HN 0.506 nan 8.230 nan 0.000 0.415 84 R N 5.051 125.590 120.500 0.065 0.000 2.239 84 R HA 0.482 4.821 4.340 -0.001 0.000 0.332 84 R C -1.621 174.724 176.300 0.075 0.000 0.988 84 R CA -0.745 55.390 56.100 0.057 0.000 0.859 84 R CB 0.799 31.124 30.300 0.041 0.000 1.148 84 R HN 0.684 nan 8.270 nan 0.000 0.482 85 L N 6.815 128.090 121.223 0.087 0.000 2.264 85 L HA 0.463 4.802 4.340 -0.001 0.000 0.289 85 L C -0.978 175.954 176.870 0.104 0.000 1.044 85 L CA -0.233 54.674 54.840 0.112 0.000 0.807 85 L CB 1.176 43.319 42.059 0.140 0.000 1.192 85 L HN 0.585 nan 8.230 nan 0.000 0.425 86 I N 4.843 125.474 120.570 0.102 0.000 2.378 86 I HA 0.358 4.527 4.170 -0.001 0.000 0.291 86 I C -0.275 175.894 176.117 0.087 0.000 0.992 86 I CA -0.524 60.827 61.300 0.084 0.000 1.154 86 I CB 1.549 39.589 38.000 0.067 0.000 1.315 86 I HN 0.553 nan 8.210 nan 0.000 0.448 87 N N 8.613 127.366 118.700 0.089 0.000 2.800 87 N HA 0.336 5.075 4.740 -0.001 0.000 0.240 87 N C -2.635 172.920 175.510 0.075 0.000 1.096 87 N CA -2.239 50.870 53.050 0.099 0.000 0.877 87 N CB 1.029 39.606 38.487 0.149 0.000 1.138 87 N HN 0.207 nan 8.380 nan 0.000 0.509 88 P HA 0.045 nan 4.420 nan 0.000 0.267 88 P C -0.068 177.258 177.300 0.044 0.000 1.200 88 P CA 0.008 63.135 63.100 0.045 0.000 0.772 88 P CB 0.862 32.583 31.700 0.036 0.000 0.855 89 D N -0.267 120.154 120.400 0.035 0.000 2.403 89 D HA -0.135 4.505 4.640 -0.001 0.000 0.227 89 D C 1.175 177.492 176.300 0.028 0.000 0.995 89 D CA 1.108 55.126 54.000 0.031 0.000 0.928 89 D CB -1.052 39.763 40.800 0.025 0.000 0.887 89 D HN 0.356 nan 8.370 nan 0.000 0.529 90 T N -3.031 111.540 114.554 0.029 0.000 3.035 90 T HA -0.054 4.296 4.350 -0.001 0.000 0.268 90 T C 0.894 175.610 174.700 0.028 0.000 1.109 90 T CA -0.042 62.073 62.100 0.025 0.000 1.119 90 T CB -0.261 68.621 68.868 0.023 0.000 0.900 90 T HN 0.033 nan 8.240 nan 0.000 0.503 91 N N 2.009 120.731 118.700 0.037 0.000 2.445 91 N HA 0.274 5.013 4.740 -0.001 0.000 0.264 91 N C 1.205 176.737 175.510 0.038 0.000 1.227 91 N CA 0.391 53.470 53.050 0.048 0.000 0.963 91 N CB 1.453 39.994 38.487 0.091 0.000 1.188 91 N HN 0.457 nan 8.380 nan 0.000 0.491 92 T N -2.913 111.658 114.554 0.029 0.000 3.003 92 T HA 0.352 4.701 4.350 -0.001 0.000 0.261 92 T C 0.586 175.279 174.700 -0.012 0.000 1.003 92 T CA -0.023 62.082 62.100 0.008 0.000 0.917 92 T CB -0.009 68.859 68.868 0.000 0.000 1.084 92 T HN 0.225 nan 8.240 nan 0.000 0.522 93 L N 1.160 122.360 121.223 -0.037 0.000 2.286 93 L HA 0.676 5.015 4.340 -0.001 0.000 0.265 93 L C -0.419 176.254 176.870 -0.327 0.000 1.012 93 L CA -1.596 53.152 54.840 -0.153 0.000 0.818 93 L CB 2.093 44.035 42.059 -0.196 0.000 1.337 93 L HN 0.135 nan 8.230 nan 0.000 0.438 94 L N 0.547 121.581 121.223 -0.314 0.000 2.375 94 L HA 0.470 4.809 4.340 -0.001 0.000 0.271 94 L C -1.036 175.538 176.870 -0.493 0.000 1.107 94 L CA -0.164 54.515 54.840 -0.267 0.000 0.806 94 L CB 0.572 42.559 42.059 -0.120 0.000 1.146 94 L HN 0.513 nan 8.230 nan 0.000 0.447 95 H N 3.529 122.643 119.070 0.074 0.000 2.806 95 H HA 0.378 4.933 4.556 -0.002 0.000 0.367 95 H C -1.259 174.108 175.328 0.064 0.000 1.136 95 H CA -0.801 55.294 56.048 0.078 0.000 1.178 95 H CB 2.027 31.844 29.762 0.091 0.000 1.718 95 H HN 0.535 nan 8.280 nan 0.000 0.540 96 N N 2.867 121.672 118.700 0.175 0.000 2.640 96 N HA 0.134 4.873 4.740 -0.001 0.000 0.262 96 N C -0.600 174.987 175.510 0.128 0.000 1.174 96 N CA -0.323 52.800 53.050 0.122 0.000 0.791 96 N CB 1.117 39.638 38.487 0.055 0.000 1.279 96 N HN 0.632 nan 8.380 nan 0.000 0.535 97 I N 1.153 121.817 120.570 0.156 0.000 2.813 97 I HA 0.013 4.182 4.170 -0.001 0.000 0.287 97 I C -0.177 175.900 176.117 -0.066 0.000 1.196 97 I CA 0.631 61.968 61.300 0.062 0.000 1.421 97 I CB 0.498 38.492 38.000 -0.010 0.000 1.365 97 I HN 0.368 nan 8.210 nan 0.000 0.591 98 D N 6.825 127.062 120.400 -0.272 0.000 2.757 98 D HA 0.313 4.953 4.640 -0.001 0.000 0.249 98 D C -1.543 174.474 176.300 -0.471 0.000 1.168 98 D CA -0.292 53.537 54.000 -0.286 0.000 0.870 98 D CB 1.171 41.765 40.800 -0.344 0.000 1.411 98 D HN 0.177 nan 8.370 nan 0.000 0.525 99 F N 2.175 121.986 119.950 -0.233 0.000 2.427 99 F HA 0.309 4.835 4.527 -0.001 0.000 0.346 99 F C 1.763 177.468 175.800 -0.158 0.000 1.120 99 F CA -0.575 57.267 58.000 -0.263 0.000 1.033 99 F CB 1.568 40.238 39.000 -0.549 0.000 1.126 99 F HN 0.479 nan 8.300 nan 0.000 0.462 100 H N 1.648 120.716 119.070 -0.004 0.000 2.529 100 H HA 0.011 4.567 4.556 -0.001 0.000 0.277 100 H C 1.726 177.001 175.328 -0.089 0.000 0.999 100 H CA 0.577 56.655 56.048 0.050 0.000 1.256 100 H CB 0.544 30.443 29.762 0.228 0.000 1.402 100 H HN 0.744 nan 8.280 nan 0.000 0.566 101 A N 1.025 123.669 122.820 -0.294 0.000 2.123 101 A HA 0.300 4.619 4.320 -0.001 0.000 0.214 101 A C 1.383 178.576 177.584 -0.652 0.000 1.152 101 A CA 0.425 51.857 52.037 -1.008 0.000 0.728 101 A CB 0.005 18.425 19.000 -0.966 0.000 0.814 101 A HN 0.303 nan 8.150 nan 0.000 0.464 102 A N -0.751 121.655 122.820 -0.690 0.000 2.264 102 A HA 0.611 4.930 4.320 -0.001 0.000 0.304 102 A C 0.070 177.478 177.584 -0.294 0.000 1.100 102 A CA -0.102 51.523 52.037 -0.687 0.000 0.839 102 A CB 0.333 18.649 19.000 -1.140 0.000 1.121 102 A HN 0.157 nan 8.150 nan 0.000 0.496 103 T N 0.442 114.888 114.554 -0.179 0.000 2.807 103 T HA 0.661 5.010 4.350 -0.001 0.000 0.279 103 T C 0.352 175.017 174.700 -0.059 0.000 0.993 103 T CA 0.727 62.773 62.100 -0.089 0.000 0.970 103 T CB 1.074 69.911 68.868 -0.051 0.000 0.950 103 T HN 2.246 nan 8.240 nan 0.000 0.441 104 G N 1.763 110.538 108.800 -0.041 0.000 2.728 104 G HA2 0.115 4.074 3.960 -0.001 0.000 0.294 104 G HA3 0.115 4.074 3.960 -0.001 0.000 0.294 104 G C 0.704 175.593 174.900 -0.019 0.000 1.342 104 G CA -0.190 44.898 45.100 -0.020 0.000 0.866 104 G HN 1.055 nan 8.290 nan 0.000 0.534 105 A N -1.085 121.735 122.820 -0.001 0.000 2.208 105 A HA 0.563 4.882 4.320 -0.001 0.000 0.209 105 A C 1.891 179.486 177.584 0.018 0.000 1.161 105 A CA 1.521 53.562 52.037 0.008 0.000 0.782 105 A CB -0.527 18.482 19.000 0.014 0.000 0.816 105 A HN 1.863 nan 8.150 nan 0.000 0.477 106 L N -3.645 117.591 121.223 0.022 0.000 4.696 106 L HA -0.328 4.011 4.340 -0.001 0.000 0.425 106 L C 1.236 178.137 176.870 0.052 0.000 1.115 106 L CA 0.444 55.313 54.840 0.047 0.000 0.996 106 L CB -1.938 40.157 42.059 0.060 0.000 2.077 106 L HN 0.838 nan 8.230 nan 0.000 0.792 107 G N -2.161 106.662 108.800 0.039 0.000 2.421 107 G HA2 0.361 4.320 3.960 -0.001 0.000 0.188 107 G HA3 0.361 4.320 3.960 -0.001 0.000 0.188 107 G C 0.668 175.586 174.900 0.030 0.000 1.001 107 G CA 0.044 45.166 45.100 0.036 0.000 0.693 107 G HN 1.744 nan 8.290 nan 0.000 0.479 108 G N -1.212 107.606 108.800 0.030 0.000 2.617 108 G HA2 0.430 4.389 3.960 -0.001 0.000 0.686 108 G HA3 0.430 4.389 3.960 -0.001 0.000 0.686 108 G C 1.175 176.092 174.900 0.028 0.000 1.214 108 G CA 0.725 45.840 45.100 0.025 0.000 0.796 108 G HN 1.696 nan 8.290 nan 0.000 0.654 109 G N 0.561 109.375 108.800 0.024 0.000 2.513 109 G HA2 0.139 4.098 3.960 -0.001 0.000 0.219 109 G HA3 0.139 4.098 3.960 -0.001 0.000 0.219 109 G C 2.222 177.138 174.900 0.026 0.000 1.160 109 G CA 3.025 48.140 45.100 0.025 0.000 0.767 109 G HN 2.167 nan 8.290 nan 0.000 0.571 110 A N 0.305 123.137 122.820 0.021 0.000 1.948 110 A HA 0.032 4.351 4.320 -0.001 0.000 0.220 110 A C 2.405 180.005 177.584 0.026 0.000 1.177 110 A CA 1.550 53.599 52.037 0.020 0.000 0.636 110 A CB -0.316 18.694 19.000 0.016 0.000 0.815 110 A HN 0.406 nan 8.150 nan 0.000 0.449 111 L N -1.493 119.748 121.223 0.030 0.000 2.375 111 L HA -0.017 4.323 4.340 -0.001 0.000 0.215 111 L C 2.332 179.230 176.870 0.046 0.000 1.108 111 L CA 1.260 56.121 54.840 0.035 0.000 0.830 111 L CB -0.412 41.667 42.059 0.033 0.000 0.959 111 L HN 0.321 nan 8.230 nan 0.000 0.457 112 T N -1.895 112.690 114.554 0.051 0.000 3.010 112 T HA -0.098 4.252 4.350 -0.001 0.000 0.252 112 T C 0.940 175.684 174.700 0.074 0.000 1.047 112 T CA -0.026 62.115 62.100 0.069 0.000 1.140 112 T CB -0.006 68.905 68.868 0.072 0.000 0.885 112 T HN 0.215 nan 8.240 nan 0.000 0.464 113 Q N 1.837 121.672 119.800 0.058 0.000 2.310 113 Q HA 0.074 4.413 4.340 -0.001 0.000 0.315 113 Q C -1.445 174.593 176.000 0.063 0.000 1.081 113 Q CA 0.467 56.303 55.803 0.055 0.000 0.981 113 Q CB 0.315 29.072 28.738 0.031 0.000 1.184 113 Q HN 0.145 nan 8.270 nan 0.000 0.389 114 V N 5.708 125.669 119.914 0.079 0.000 2.524 114 V HA 0.312 4.431 4.120 -0.001 0.000 0.297 114 V C -0.342 175.795 176.094 0.071 0.000 1.035 114 V CA -0.963 61.388 62.300 0.084 0.000 0.867 114 V CB 1.743 33.637 31.823 0.118 0.000 1.004 114 V HN 0.848 nan 8.190 nan 0.000 0.426 115 N N 4.302 123.028 118.700 0.044 0.000 2.463 115 N HA 0.431 5.171 4.740 -0.001 0.000 0.270 115 N C -2.697 172.839 175.510 0.043 0.000 1.205 115 N CA -1.426 51.639 53.050 0.024 0.000 0.974 115 N CB 1.539 40.033 38.487 0.011 0.000 1.197 115 N HN 0.295 nan 8.380 nan 0.000 0.504 116 P HA 0.051 nan 4.420 nan 0.000 0.263 116 P C 0.584 177.907 177.300 0.037 0.000 1.195 116 P CA 0.816 63.943 63.100 0.045 0.000 0.762 116 P CB 0.197 31.916 31.700 0.032 0.000 0.799 117 G N 1.865 110.691 108.800 0.042 0.000 2.179 117 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.220 117 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.220 117 G C -0.087 174.835 174.900 0.036 0.000 0.990 117 G CA -0.363 44.757 45.100 0.034 0.000 0.646 117 G HN 0.530 nan 8.290 nan 0.000 0.517 118 E N 0.073 120.300 120.200 0.045 0.000 2.299 118 E HA 0.653 5.002 4.350 -0.001 0.000 0.260 118 E C -0.159 176.475 176.600 0.056 0.000 0.944 118 E CA -0.640 55.788 56.400 0.046 0.000 0.815 118 E CB 1.595 31.322 29.700 0.045 0.000 1.252 118 E HN 0.568 nan 8.360 nan 0.000 0.418 119 E N -0.139 120.093 120.200 0.053 0.000 2.392 119 E HA 0.597 4.946 4.350 -0.001 0.000 0.279 119 E C -1.382 175.252 176.600 0.056 0.000 0.964 119 E CA -0.804 55.632 56.400 0.059 0.000 0.777 119 E CB 2.429 32.159 29.700 0.051 0.000 1.249 119 E HN 0.336 nan 8.360 nan 0.000 0.449 120 T N 0.327 114.919 114.554 0.064 0.000 2.853 120 T HA 0.477 4.826 4.350 -0.001 0.000 0.311 120 T C -1.398 173.337 174.700 0.059 0.000 1.307 120 T CA -0.405 61.730 62.100 0.058 0.000 1.019 120 T CB 2.101 71.008 68.868 0.065 0.000 1.264 120 T HN 0.479 nan 8.240 nan 0.000 0.497 121 T N 3.452 118.035 114.554 0.048 0.000 2.807 121 T HA 0.708 5.057 4.350 -0.001 0.000 0.279 121 T C -1.071 173.658 174.700 0.048 0.000 0.993 121 T CA -0.454 61.671 62.100 0.042 0.000 0.970 121 T CB 0.840 69.722 68.868 0.023 0.000 0.950 121 T HN 0.310 nan 8.240 nan 0.000 0.441 122 L N 2.899 124.155 121.223 0.054 0.000 2.334 122 L HA 0.743 5.082 4.340 -0.001 0.000 0.273 122 L C 0.115 177.000 176.870 0.025 0.000 1.013 122 L CA -0.593 54.288 54.840 0.069 0.000 0.816 122 L CB 1.613 43.744 42.059 0.119 0.000 1.278 122 L HN 0.518 nan 8.230 nan 0.000 0.431 123 R N 2.152 122.683 120.500 0.052 0.000 2.535 123 R HA 0.698 5.037 4.340 -0.001 0.000 0.274 123 R C -1.920 174.436 176.300 0.094 0.000 1.090 123 R CA -0.490 55.604 56.100 -0.009 0.000 0.930 123 R CB 1.558 31.863 30.300 0.010 0.000 1.223 123 R HN 0.532 nan 8.270 nan 0.000 0.441 124 F N 0.410 120.320 119.950 -0.066 0.000 2.668 124 F HA 0.504 5.030 4.527 -0.002 0.000 0.309 124 F C -1.619 174.044 175.800 -0.228 0.000 1.117 124 F CA -1.182 56.750 58.000 -0.114 0.000 0.951 124 F CB 1.362 40.251 39.000 -0.185 0.000 1.323 124 F HN 0.294 nan 8.300 nan 0.000 0.451 125 K N 1.905 122.211 120.400 -0.157 0.000 2.227 125 K HA 0.727 5.046 4.320 -0.001 0.000 0.280 125 K C -0.444 176.058 176.600 -0.163 0.000 1.041 125 K CA -0.611 55.352 56.287 -0.541 0.000 0.905 125 K CB 1.429 33.521 32.500 -0.680 0.000 1.068 125 K HN 0.954 nan 8.250 nan 0.000 0.470 126 A N 3.881 126.565 122.820 -0.227 0.000 2.990 126 A HA 0.059 4.378 4.320 -0.001 0.000 0.282 126 A C 1.068 178.598 177.584 -0.090 0.000 1.688 126 A CA -0.228 51.764 52.037 -0.076 0.000 1.391 126 A CB -0.740 18.208 19.000 -0.086 0.000 1.112 126 A HN 0.924 nan 8.150 nan 0.000 0.588 127 T N -1.337 113.169 114.554 -0.081 0.000 3.035 127 T HA 0.060 4.409 4.350 -0.001 0.000 0.268 127 T C 0.605 175.308 174.700 0.005 0.000 1.109 127 T CA 0.880 62.952 62.100 -0.047 0.000 1.119 127 T CB -0.262 68.580 68.868 -0.043 0.000 0.900 127 T HN 0.515 nan 8.240 nan 0.000 0.503 128 K N 2.730 123.140 120.400 0.016 0.000 2.376 128 K HA 0.442 4.761 4.320 -0.001 0.000 0.257 128 K C -2.983 173.763 176.600 0.242 0.000 0.939 128 K CA -2.486 53.880 56.287 0.132 0.000 0.809 128 K CB 2.180 34.802 32.500 0.204 0.000 1.121 128 K HN 0.099 nan 8.250 nan 0.000 0.425 129 P HA 0.251 nan 4.420 nan 0.000 0.280 129 P C -0.123 177.250 177.300 0.122 0.000 1.244 129 P CA 0.123 63.371 63.100 0.247 0.000 0.784 129 P CB 1.467 33.307 31.700 0.233 0.000 0.913 130 G N 1.044 109.842 108.800 -0.004 0.000 2.369 130 G HA2 0.284 4.243 3.960 -0.001 0.000 0.293 130 G HA3 0.284 4.243 3.960 -0.001 0.000 0.293 130 G C -1.167 173.440 174.900 -0.488 0.000 1.301 130 G CA -0.306 44.229 45.100 -0.941 0.000 0.913 130 G HN 0.520 nan 8.290 nan 0.000 0.540 131 V N -1.982 117.506 119.914 -0.710 0.000 2.427 131 V HA 0.924 5.043 4.120 -0.001 0.000 0.286 131 V C -0.546 175.319 176.094 -0.381 0.000 1.034 131 V CA -0.995 61.146 62.300 -0.265 0.000 0.893 131 V CB 0.836 32.553 31.823 -0.176 0.000 0.982 131 V HN 0.803 nan 8.190 nan 0.000 0.452 132 F N 2.044 121.965 119.950 -0.048 0.000 2.593 132 F HA 0.748 5.274 4.527 -0.002 0.000 0.320 132 F C 0.124 175.909 175.800 -0.024 0.000 1.060 132 F CA -1.124 56.886 58.000 0.016 0.000 0.940 132 F CB 2.127 41.174 39.000 0.077 0.000 1.268 132 F HN 0.393 nan 8.300 nan 0.000 0.475 133 V N 2.084 122.075 119.914 0.128 0.000 2.567 133 V HA 0.326 4.445 4.120 -0.001 0.000 0.289 133 V C -0.994 174.924 176.094 -0.293 0.000 1.049 133 V CA -0.573 61.643 62.300 -0.140 0.000 0.969 133 V CB 1.104 32.826 31.823 -0.169 0.000 0.995 133 V HN 0.636 nan 8.190 nan 0.000 0.471 134 Y N 3.089 123.190 120.300 -0.333 0.000 2.477 134 Y HA 0.890 5.439 4.550 -0.002 0.000 0.347 134 Y C -0.625 175.040 175.900 -0.392 0.000 0.981 134 Y CA -1.472 56.255 58.100 -0.622 0.000 1.033 134 Y CB 1.289 39.135 38.460 -1.023 0.000 1.245 134 Y HN 0.883 nan 8.280 nan 0.000 0.455 135 H N 0.099 119.105 119.070 -0.106 0.000 2.967 135 H HA 0.546 5.101 4.556 -0.002 0.000 0.318 135 H C -1.565 173.859 175.328 0.159 0.000 1.375 135 H CA -1.502 54.597 56.048 0.085 0.000 1.132 135 H CB 0.719 30.478 29.762 -0.005 0.000 1.848 135 H HN 1.034 nan 8.280 nan 0.000 0.524 136 C N 0.931 120.512 119.300 0.468 0.000 2.605 136 C HA 0.733 5.192 4.460 -0.001 0.000 0.404 136 C C 0.821 176.012 174.990 0.334 0.000 1.284 136 C CA 0.760 59.987 59.018 0.348 0.000 2.199 136 C CB -0.630 27.312 27.740 0.337 0.000 2.647 136 C HN 0.852 nan 8.230 nan 0.000 0.604 137 A N 6.031 128.943 122.820 0.153 0.000 3.410 137 A HA 0.429 4.748 4.320 -0.001 0.000 0.276 137 A C -2.574 175.022 177.584 0.020 0.000 0.995 137 A CA -0.600 51.511 52.037 0.125 0.000 0.934 137 A CB 0.202 19.274 19.000 0.121 0.000 1.191 137 A HN 0.760 nan 8.150 nan 0.000 0.511 138 P HA 0.179 nan 4.420 nan 0.000 0.281 138 P C -0.217 177.040 177.300 -0.071 0.000 1.286 138 P CA 0.131 63.148 63.100 -0.139 0.000 0.772 138 P CB 0.691 32.159 31.700 -0.386 0.000 0.862 139 E N 2.069 122.251 120.200 -0.031 0.000 2.765 139 E HA 0.016 4.365 4.350 -0.001 0.000 0.256 139 E C 1.339 177.934 176.600 -0.009 0.000 0.935 139 E CA 1.403 57.798 56.400 -0.008 0.000 0.954 139 E CB -0.307 29.389 29.700 -0.007 0.000 0.908 139 E HN 0.823 nan 8.360 nan 0.000 0.500 140 G N 3.621 112.429 108.800 0.015 0.000 2.234 140 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.260 140 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.260 140 G C 0.581 175.521 174.900 0.067 0.000 0.987 140 G CA 0.570 45.685 45.100 0.027 0.000 0.625 140 G HN 0.563 nan 8.290 nan 0.000 0.532 141 M N 0.449 120.097 119.600 0.080 0.000 2.848 141 M HA 0.296 4.775 4.480 -0.001 0.000 0.420 141 M C 1.667 178.105 176.300 0.231 0.000 1.304 141 M CA -0.237 55.196 55.300 0.221 0.000 0.844 141 M CB 1.170 33.940 32.600 0.283 0.000 1.451 141 M HN 0.011 nan 8.290 nan 0.000 0.511 142 V N 1.386 121.381 119.914 0.135 0.000 2.233 142 V HA -0.164 3.955 4.120 -0.001 0.000 0.247 142 V C -0.570 175.626 176.094 0.170 0.000 1.050 142 V CA 2.192 64.567 62.300 0.126 0.000 1.010 142 V CB -1.525 30.360 31.823 0.102 0.000 0.637 142 V HN 0.311 nan 8.190 nan 0.000 0.444 143 P HA -0.216 nan 4.420 nan 0.000 0.216 143 P C 1.348 178.790 177.300 0.236 0.000 1.157 143 P CA 1.792 64.964 63.100 0.120 0.000 0.880 143 P CB -0.179 31.559 31.700 0.064 0.000 0.791 144 W N 0.216 121.599 121.300 0.138 0.000 2.317 144 W HA -0.202 4.456 4.660 -0.003 0.000 0.318 144 W C 2.459 179.120 176.519 0.236 0.000 1.227 144 W CA 1.736 59.204 57.345 0.205 0.000 1.269 144 W CB -1.437 28.234 29.460 0.352 0.000 1.155 144 W HN 0.159 nan 8.180 nan 0.000 0.484 145 H N -1.475 117.634 119.070 0.065 0.000 2.357 145 H HA -0.141 4.415 4.556 -0.000 0.000 0.301 145 H C 2.138 177.442 175.328 -0.040 0.000 1.082 145 H CA 1.895 57.884 56.048 -0.099 0.000 1.342 145 H CB -0.380 29.393 29.762 0.018 0.000 1.389 145 H HN -0.002 nan 8.280 nan 0.000 0.511 146 V N 0.877 120.884 119.914 0.155 0.000 2.343 146 V HA -0.204 3.915 4.120 -0.001 0.000 0.247 146 V C 2.493 178.604 176.094 0.029 0.000 1.051 146 V CA 2.167 64.504 62.300 0.062 0.000 1.036 146 V CB -0.690 31.111 31.823 -0.035 0.000 0.654 146 V HN 0.598 nan 8.190 nan 0.000 0.451 147 T N -3.713 110.883 114.554 0.071 0.000 3.252 147 T HA 0.071 4.420 4.350 -0.001 0.000 0.250 147 T C 1.307 176.118 174.700 0.186 0.000 1.123 147 T CA 0.829 62.998 62.100 0.115 0.000 1.006 147 T CB 0.171 69.168 68.868 0.215 0.000 0.992 147 T HN 0.293 nan 8.240 nan 0.000 0.547 148 S N 0.019 115.775 115.700 0.094 0.000 2.559 148 S HA 0.524 4.994 4.470 -0.001 0.000 0.226 148 S C 1.651 176.335 174.600 0.141 0.000 1.000 148 S CA 0.066 58.328 58.200 0.104 0.000 0.948 148 S CB 0.307 63.363 63.200 -0.240 0.000 0.870 148 S HN 0.884 nan 8.310 nan 0.000 0.497 149 G N 1.509 110.351 108.800 0.071 0.000 2.201 149 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.212 149 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.212 149 G C 0.252 175.159 174.900 0.011 0.000 0.994 149 G CA -0.281 44.844 45.100 0.041 0.000 0.644 149 G HN 0.426 nan 8.290 nan 0.000 0.508 150 M N 2.047 121.633 119.600 -0.024 0.000 3.442 150 M HA 0.315 4.794 4.480 -0.001 0.000 0.232 150 M C 0.405 176.877 176.300 0.287 0.000 1.508 150 M CA 0.516 55.803 55.300 -0.022 0.000 1.647 150 M CB -0.736 31.763 32.600 -0.169 0.000 1.126 150 M HN 0.613 nan 8.290 nan 0.000 0.557 151 N N -0.233 118.646 118.700 0.297 0.000 2.859 151 N HA 0.838 5.577 4.740 -0.001 0.000 0.250 151 N C -0.846 174.591 175.510 -0.123 0.000 1.341 151 N CA -0.900 52.236 53.050 0.144 0.000 0.881 151 N CB 1.329 39.846 38.487 0.049 0.000 1.516 151 N HN 0.183 nan 8.380 nan 0.000 0.503 152 G N -0.801 107.527 108.800 -0.786 0.000 2.772 152 G HA2 0.903 4.863 3.960 -0.001 0.000 0.284 152 G HA3 0.903 4.863 3.960 -0.001 0.000 0.284 152 G C -1.796 172.503 174.900 -1.002 0.000 1.217 152 G CA -0.311 44.277 45.100 -0.853 0.000 0.831 152 G HN 1.080 nan 8.290 nan 0.000 0.523 153 A N -1.024 121.304 122.820 -0.820 0.000 2.606 153 A HA 0.788 5.107 4.320 -0.001 0.000 0.293 153 A C -1.715 175.796 177.584 -0.121 0.000 1.082 153 A CA -0.456 51.331 52.037 -0.416 0.000 0.685 153 A CB 1.584 20.350 19.000 -0.390 0.000 1.284 153 A HN 1.544 nan 8.150 nan 0.000 0.408 154 I N 1.044 121.659 120.570 0.075 0.000 2.582 154 I HA 0.674 4.843 4.170 -0.001 0.000 0.292 154 I C -0.892 175.283 176.117 0.097 0.000 1.066 154 I CA -0.984 60.377 61.300 0.102 0.000 1.053 154 I CB 1.637 39.775 38.000 0.229 0.000 1.241 154 I HN 0.869 nan 8.210 nan 0.000 0.421 155 M N 8.094 127.701 119.600 0.012 0.000 2.205 155 M HA 0.494 4.973 4.480 -0.001 0.000 0.344 155 M C -1.761 174.574 176.300 0.058 0.000 1.085 155 M CA -0.565 54.760 55.300 0.042 0.000 1.001 155 M CB 1.422 33.994 32.600 -0.047 0.000 1.626 155 M HN 0.420 nan 8.290 nan 0.000 0.442 156 V N 7.082 127.091 119.914 0.158 0.000 2.257 156 V HA 0.323 4.442 4.120 -0.001 0.000 0.269 156 V C -0.066 176.108 176.094 0.133 0.000 1.040 156 V CA -0.630 61.737 62.300 0.112 0.000 0.813 156 V CB 0.634 32.556 31.823 0.164 0.000 1.065 156 V HN 0.841 nan 8.190 nan 0.000 0.457 157 L N 6.445 127.628 121.223 -0.067 0.000 2.439 157 L HA 0.313 4.652 4.340 -0.001 0.000 0.269 157 L C -2.092 174.762 176.870 -0.026 0.000 1.179 157 L CA -1.442 53.328 54.840 -0.117 0.000 0.828 157 L CB 0.958 42.794 42.059 -0.373 0.000 1.106 157 L HN 0.344 nan 8.230 nan 0.000 0.467 158 P HA 0.089 nan 4.420 nan 0.000 0.271 158 P C 0.170 177.552 177.300 0.137 0.000 1.218 158 P CA -0.341 62.800 63.100 0.068 0.000 0.780 158 P CB 0.511 32.218 31.700 0.012 0.000 0.901 159 R N 2.113 122.704 120.500 0.153 0.000 2.174 159 R HA -0.161 4.178 4.340 -0.001 0.000 0.253 159 R C 0.457 176.826 176.300 0.114 0.000 1.165 159 R CA 1.721 57.920 56.100 0.165 0.000 0.984 159 R CB -0.546 29.797 30.300 0.072 0.000 0.873 159 R HN 0.674 nan 8.270 nan 0.000 0.456 160 D N -0.931 119.509 120.400 0.066 0.000 2.980 160 D HA 0.218 4.858 4.640 -0.001 0.000 0.333 160 D C 0.450 176.747 176.300 -0.004 0.000 1.356 160 D CA 0.156 54.170 54.000 0.023 0.000 0.847 160 D CB 0.168 40.967 40.800 -0.001 0.000 1.122 160 D HN 0.204 nan 8.370 nan 0.000 0.475 161 G N 0.592 109.397 108.800 0.007 0.000 2.877 161 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.279 161 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.279 161 G C -0.321 174.488 174.900 -0.151 0.000 1.431 161 G CA -0.483 44.574 45.100 -0.072 0.000 0.883 161 G HN 0.393 nan 8.290 nan 0.000 0.547 162 L N 0.295 121.386 121.223 -0.220 0.000 2.464 162 L HA 0.548 4.887 4.340 -0.001 0.000 0.264 162 L C 0.619 177.399 176.870 -0.150 0.000 1.199 162 L CA -0.329 54.331 54.840 -0.299 0.000 0.818 162 L CB 0.542 42.394 42.059 -0.345 0.000 1.102 162 L HN 0.464 nan 8.230 nan 0.000 0.473 163 K N 0.802 121.163 120.400 -0.064 0.000 2.426 163 K HA 0.351 4.670 4.320 -0.001 0.000 0.251 163 K C -1.067 175.503 176.600 -0.050 0.000 0.941 163 K CA -0.868 55.382 56.287 -0.061 0.000 0.808 163 K CB 1.953 34.442 32.500 -0.017 0.000 1.265 163 K HN 0.594 nan 8.250 nan 0.000 0.432 164 D N 0.192 120.464 120.400 -0.213 0.000 2.447 164 D HA -0.041 4.598 4.640 -0.001 0.000 0.265 164 D C 0.960 177.209 176.300 -0.085 0.000 1.250 164 D CA -0.166 53.653 54.000 -0.302 0.000 1.046 164 D CB 0.477 41.016 40.800 -0.434 0.000 1.095 164 D HN 0.508 nan 8.370 nan 0.000 0.555 165 E N 0.144 120.325 120.200 -0.031 0.000 2.333 165 E HA -0.236 4.114 4.350 -0.001 0.000 0.198 165 E C 0.856 177.454 176.600 -0.004 0.000 1.007 165 E CA 1.089 57.484 56.400 -0.008 0.000 0.845 165 E CB -0.306 29.391 29.700 -0.006 0.000 0.766 165 E HN 0.529 nan 8.360 nan 0.000 0.507 166 K N -0.185 120.206 120.400 -0.013 0.000 2.404 166 K HA 0.145 4.464 4.320 -0.001 0.000 0.194 166 K C 0.955 177.545 176.600 -0.017 0.000 1.023 166 K CA 0.488 56.768 56.287 -0.013 0.000 1.094 166 K CB 0.486 32.978 32.500 -0.014 0.000 0.841 166 K HN 0.340 nan 8.250 nan 0.000 0.523 167 G N 1.353 110.140 108.800 -0.022 0.000 2.175 167 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.244 167 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.244 167 G C -0.041 174.836 174.900 -0.039 0.000 0.982 167 G CA -0.181 44.908 45.100 -0.018 0.000 0.641 167 G HN 0.179 nan 8.290 nan 0.000 0.527 168 Q N 1.193 120.956 119.800 -0.062 0.000 2.299 168 Q HA 0.385 4.724 4.340 -0.001 0.000 0.246 168 Q C -2.111 173.819 176.000 -0.117 0.000 0.935 168 Q CA -1.756 54.001 55.803 -0.077 0.000 0.887 168 Q CB 1.254 29.947 28.738 -0.075 0.000 1.223 168 Q HN 0.361 nan 8.270 nan 0.000 0.439 169 P HA 0.062 nan 4.420 nan 0.000 0.266 169 P C -0.666 176.522 177.300 -0.186 0.000 1.195 169 P CA 0.240 63.266 63.100 -0.124 0.000 0.768 169 P CB 0.648 32.296 31.700 -0.087 0.000 0.838 170 L N 2.840 123.934 121.223 -0.216 0.000 2.372 170 L HA 0.333 4.672 4.340 -0.001 0.000 0.273 170 L C 0.179 177.021 176.870 -0.047 0.000 0.989 170 L CA -0.212 54.442 54.840 -0.309 0.000 0.841 170 L CB 1.818 43.494 42.059 -0.638 0.000 1.225 170 L HN 0.287 nan 8.230 nan 0.000 0.414 171 T N 1.756 116.354 114.554 0.072 0.000 2.797 171 T HA 0.507 4.856 4.350 -0.001 0.000 0.279 171 T C -0.762 174.074 174.700 0.226 0.000 0.991 171 T CA -0.370 61.754 62.100 0.040 0.000 0.979 171 T CB 0.915 69.751 68.868 -0.052 0.000 0.943 171 T HN 0.301 nan 8.240 nan 0.000 0.444 172 Y N 0.198 120.600 120.300 0.171 0.000 2.420 172 Y HA 0.591 5.140 4.550 -0.001 0.000 0.334 172 Y C 0.482 176.362 175.900 -0.034 0.000 1.094 172 Y CA -1.480 56.624 58.100 0.007 0.000 1.126 172 Y CB 0.726 39.136 38.460 -0.084 0.000 1.217 172 Y HN 0.450 nan 8.280 nan 0.000 0.462 173 D N 1.270 121.743 120.400 0.121 0.000 2.301 173 D HA 0.075 4.714 4.640 -0.001 0.000 0.206 173 D C -0.118 176.229 176.300 0.078 0.000 0.979 173 D CA 0.917 54.954 54.000 0.062 0.000 0.874 173 D CB 0.516 41.335 40.800 0.032 0.000 0.968 173 D HN 0.553 nan 8.370 nan 0.000 0.510 174 K N 0.135 120.582 120.400 0.079 0.000 2.508 174 K HA 0.590 4.909 4.320 -0.001 0.000 0.260 174 K C -1.326 175.163 176.600 -0.186 0.000 0.949 174 K CA -0.672 55.574 56.287 -0.068 0.000 0.834 174 K CB 3.270 35.691 32.500 -0.130 0.000 1.365 174 K HN -0.134 nan 8.250 nan 0.000 0.437 175 I N 1.609 121.957 120.570 -0.370 0.000 2.656 175 I HA 0.451 4.621 4.170 -0.001 0.000 0.292 175 I C -1.916 173.914 176.117 -0.478 0.000 1.144 175 I CA -0.661 60.398 61.300 -0.402 0.000 1.038 175 I CB 1.288 39.081 38.000 -0.346 0.000 1.244 175 I HN 0.567 nan 8.210 nan 0.000 0.420 176 Y N 6.107 126.361 120.300 -0.077 0.000 2.512 176 Y HA 0.434 4.983 4.550 -0.001 0.000 0.348 176 Y C -1.222 174.652 175.900 -0.044 0.000 0.990 176 Y CA -0.696 57.334 58.100 -0.118 0.000 1.033 176 Y CB 1.832 40.156 38.460 -0.227 0.000 1.259 176 Y HN 0.422 nan 8.280 nan 0.000 0.461 177 Y N 2.480 122.770 120.300 -0.016 0.000 2.345 177 Y HA 0.675 5.225 4.550 -0.001 0.000 0.331 177 Y C -1.495 174.307 175.900 -0.164 0.000 0.959 177 Y CA -1.799 56.257 58.100 -0.074 0.000 1.204 177 Y CB 0.818 39.252 38.460 -0.043 0.000 1.135 177 Y HN 0.350 nan 8.280 nan 0.000 0.477 178 V N 6.583 126.190 119.914 -0.511 0.000 2.311 178 V HA 0.532 4.651 4.120 -0.001 0.000 0.275 178 V C 0.534 176.061 176.094 -0.945 0.000 1.022 178 V CA -0.437 61.400 62.300 -0.771 0.000 0.830 178 V CB 1.024 32.367 31.823 -0.799 0.000 1.012 178 V HN 0.988 nan 8.190 nan 0.000 0.452 179 G N 3.441 111.683 108.800 -0.931 0.000 2.322 179 G HA2 0.510 4.469 3.960 -0.001 0.000 0.309 179 G HA3 0.510 4.469 3.960 -0.001 0.000 0.309 179 G C -0.503 174.226 174.900 -0.286 0.000 1.121 179 G CA -0.312 44.419 45.100 -0.615 0.000 0.886 179 G HN 0.688 nan 8.290 nan 0.000 0.447 180 E N 1.178 121.298 120.200 -0.133 0.000 2.174 180 E HA 0.371 4.720 4.350 -0.001 0.000 0.282 180 E C -0.636 175.937 176.600 -0.046 0.000 0.992 180 E CA -0.600 55.849 56.400 0.081 0.000 0.803 180 E CB 1.130 31.013 29.700 0.306 0.000 1.090 180 E HN 0.385 nan 8.360 nan 0.000 0.396 181 Q N 3.678 123.390 119.800 -0.146 0.000 2.330 181 Q HA 0.199 4.538 4.340 -0.001 0.000 0.269 181 Q C -1.736 173.982 176.000 -0.470 0.000 1.022 181 Q CA -0.808 54.778 55.803 -0.362 0.000 0.796 181 Q CB 1.277 29.673 28.738 -0.570 0.000 1.271 181 Q HN 0.516 nan 8.270 nan 0.000 0.450 182 D N 3.325 123.495 120.400 -0.383 0.000 2.233 182 D HA 0.321 4.960 4.640 -0.001 0.000 0.240 182 D C -0.854 175.234 176.300 -0.353 0.000 1.074 182 D CA -0.237 53.580 54.000 -0.305 0.000 0.838 182 D CB 0.608 41.347 40.800 -0.101 0.000 1.124 182 D HN 0.237 nan 8.370 nan 0.000 0.475 183 F N 0.993 120.850 119.950 -0.155 0.000 2.480 183 F HA 0.332 4.860 4.527 0.002 0.000 0.329 183 F C -0.394 175.256 175.800 -0.251 0.000 1.091 183 F CA -1.045 56.918 58.000 -0.063 0.000 0.972 183 F CB 1.539 40.485 39.000 -0.090 0.000 1.150 183 F HN 0.207 nan 8.300 nan 0.000 0.467 184 Y N 1.793 122.270 120.300 0.296 0.000 2.658 184 Y HA 0.414 4.963 4.550 -0.002 0.000 0.362 184 Y C -0.408 175.619 175.900 0.212 0.000 1.017 184 Y CA -1.042 57.189 58.100 0.218 0.000 1.134 184 Y CB 0.583 39.141 38.460 0.162 0.000 1.144 184 Y HN 0.148 nan 8.280 nan 0.000 0.655 185 V N 5.317 125.397 119.914 0.276 0.000 2.446 185 V HA 0.111 4.230 4.120 -0.001 0.000 0.276 185 V C -1.758 174.550 176.094 0.358 0.000 1.030 185 V CA -1.626 60.814 62.300 0.234 0.000 1.033 185 V CB 0.150 31.959 31.823 -0.023 0.000 0.993 185 V HN 0.380 nan 8.190 nan 0.000 0.477 186 P HA 0.204 nan 4.420 nan 0.000 0.268 186 P C -0.618 176.855 177.300 0.287 0.000 1.205 186 P CA -0.096 63.179 63.100 0.292 0.000 0.771 186 P CB 0.942 32.816 31.700 0.290 0.000 0.858 187 K N 1.501 122.007 120.400 0.176 0.000 2.281 187 K HA 0.347 4.666 4.320 -0.001 0.000 0.242 187 K C 0.097 176.725 176.600 0.046 0.000 0.971 187 K CA -0.703 55.626 56.287 0.070 0.000 0.834 187 K CB 1.144 33.617 32.500 -0.045 0.000 1.181 187 K HN 0.467 nan 8.250 nan 0.000 0.435 188 D N -0.242 120.161 120.400 0.004 0.000 2.496 188 D HA 0.046 4.685 4.640 -0.001 0.000 0.283 188 D C 0.770 177.062 176.300 -0.012 0.000 1.214 188 D CA -0.231 53.772 54.000 0.005 0.000 1.089 188 D CB 0.377 41.172 40.800 -0.008 0.000 1.141 188 D HN 0.308 nan 8.370 nan 0.000 0.580 189 E N -0.432 119.761 120.200 -0.012 0.000 2.015 189 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 189 E C 2.138 178.721 176.600 -0.029 0.000 0.991 189 E CA 1.442 57.832 56.400 -0.016 0.000 0.802 189 E CB -0.859 28.835 29.700 -0.011 0.000 0.759 189 E HN 0.560 nan 8.360 nan 0.000 0.447 190 A N 0.077 122.877 122.820 -0.033 0.000 1.903 190 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 190 A C 2.004 179.550 177.584 -0.063 0.000 1.191 190 A CA 3.041 55.052 52.037 -0.042 0.000 0.638 190 A CB -0.558 18.417 19.000 -0.041 0.000 0.823 190 A HN 0.450 nan 8.150 nan 0.000 0.451 191 G N -2.857 105.892 108.800 -0.085 0.000 2.425 191 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.177 191 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.177 191 G C -0.176 174.589 174.900 -0.225 0.000 0.999 191 G CA 0.012 45.031 45.100 -0.136 0.000 0.723 191 G HN 0.466 nan 8.290 nan 0.000 0.491 192 N N 0.647 119.249 118.700 -0.163 0.000 2.508 192 N HA 0.350 5.089 4.740 -0.001 0.000 0.264 192 N C -0.300 175.120 175.510 -0.151 0.000 1.216 192 N CA 0.137 53.087 53.050 -0.166 0.000 0.943 192 N CB 0.586 39.031 38.487 -0.070 0.000 1.113 192 N HN 0.170 nan 8.380 nan 0.000 0.447 193 Y N 0.888 121.189 120.300 0.002 0.000 2.379 193 Y HA 0.091 4.638 4.550 -0.004 0.000 0.337 193 Y C 1.057 176.933 175.900 -0.039 0.000 1.238 193 Y CA 0.279 58.385 58.100 0.009 0.000 1.405 193 Y CB 0.615 39.090 38.460 0.025 0.000 1.310 193 Y HN 0.174 nan 8.280 nan 0.000 0.569 194 K N 2.443 122.919 120.400 0.127 0.000 2.123 194 K HA 0.476 4.796 4.320 -0.001 0.000 0.259 194 K C -0.815 175.605 176.600 -0.300 0.000 0.960 194 K CA -1.025 55.187 56.287 -0.126 0.000 0.872 194 K CB 1.545 33.934 32.500 -0.185 0.000 1.079 194 K HN 0.473 nan 8.250 nan 0.000 0.440 195 K N 1.629 121.764 120.400 -0.441 0.000 2.156 195 K HA 0.434 4.753 4.320 -0.001 0.000 0.250 195 K C -1.187 175.047 176.600 -0.610 0.000 0.955 195 K CA -0.753 55.316 56.287 -0.363 0.000 0.855 195 K CB 1.106 33.504 32.500 -0.170 0.000 1.101 195 K HN 0.372 nan 8.250 nan 0.000 0.434 196 Y N -0.168 120.226 120.300 0.158 0.000 2.553 196 Y HA 0.105 4.656 4.550 0.002 0.000 0.347 196 Y C 0.953 177.086 175.900 0.389 0.000 1.019 196 Y CA -0.883 57.359 58.100 0.237 0.000 1.032 196 Y CB 1.767 40.387 38.460 0.267 0.000 1.284 196 Y HN 0.634 nan 8.280 nan 0.000 0.466 197 E N 0.818 121.232 120.200 0.357 0.000 2.122 197 E HA 0.023 4.372 4.350 -0.001 0.000 0.190 197 E C 0.128 176.807 176.600 0.131 0.000 0.977 197 E CA 1.151 57.700 56.400 0.248 0.000 0.820 197 E CB 0.242 30.021 29.700 0.131 0.000 0.770 197 E HN 0.676 nan 8.360 nan 0.000 0.462 198 T N -4.036 110.461 114.554 -0.096 0.000 2.896 198 T HA 0.450 4.799 4.350 -0.001 0.000 0.297 198 T C -2.270 172.096 174.700 -0.558 0.000 1.108 198 T CA -2.014 59.874 62.100 -0.353 0.000 1.004 198 T CB 1.763 70.567 68.868 -0.105 0.000 1.159 198 T HN -0.324 nan 8.240 nan 0.000 0.499 199 P HA -0.034 nan 4.420 nan 0.000 0.214 199 P C 1.908 179.312 177.300 0.174 0.000 1.163 199 P CA 1.825 64.836 63.100 -0.148 0.000 0.889 199 P CB -0.461 31.186 31.700 -0.089 0.000 0.790 200 G N 0.191 109.077 108.800 0.143 0.000 2.547 200 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.221 200 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.221 200 G C 1.335 176.245 174.900 0.017 0.000 1.140 200 G CA 1.093 46.260 45.100 0.111 0.000 0.760 200 G HN 0.344 nan 8.290 nan 0.000 0.583 201 E N 0.465 120.660 120.200 -0.008 0.000 2.268 201 E HA 0.076 4.425 4.350 -0.001 0.000 0.195 201 E C 2.701 179.171 176.600 -0.218 0.000 0.995 201 E CA 0.574 56.964 56.400 -0.017 0.000 0.836 201 E CB -0.106 29.656 29.700 0.103 0.000 0.763 201 E HN 0.482 nan 8.360 nan 0.000 0.491 202 A N 0.397 122.994 122.820 -0.371 0.000 2.072 202 A HA -0.104 4.216 4.320 -0.001 0.000 0.216 202 A C 1.791 179.143 177.584 -0.387 0.000 1.156 202 A CA 0.310 51.853 52.037 -0.823 0.000 0.701 202 A CB -0.435 18.247 19.000 -0.530 0.000 0.816 202 A HN 0.291 nan 8.150 nan 0.000 0.458 203 Y N 1.387 121.437 120.300 -0.417 0.000 2.030 203 Y HA -0.326 4.222 4.550 -0.002 0.000 0.272 203 Y C 2.341 177.947 175.900 -0.490 0.000 1.185 203 Y CA 2.345 59.993 58.100 -0.754 0.000 1.120 203 Y CB -0.259 37.665 38.460 -0.894 0.000 0.955 203 Y HN 0.387 nan 8.280 nan 0.000 0.495 204 E N 0.171 120.150 120.200 -0.369 0.000 2.045 204 E HA -0.280 4.070 4.350 -0.001 0.000 0.212 204 E C 1.881 178.292 176.600 -0.315 0.000 1.039 204 E CA 1.975 58.187 56.400 -0.314 0.000 0.860 204 E CB -0.657 28.963 29.700 -0.132 0.000 0.776 204 E HN 0.604 nan 8.360 nan 0.000 0.467 205 D N 0.165 120.442 120.400 -0.205 0.000 2.218 205 D HA -0.093 4.546 4.640 -0.001 0.000 0.204 205 D C 1.799 178.035 176.300 -0.106 0.000 0.976 205 D CA 1.113 55.056 54.000 -0.094 0.000 0.853 205 D CB -0.237 40.597 40.800 0.057 0.000 0.939 205 D HN 0.184 nan 8.370 nan 0.000 0.481 206 A N 0.835 123.534 122.820 -0.201 0.000 1.877 206 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 206 A C 2.564 180.039 177.584 -0.182 0.000 1.186 206 A CA 1.162 53.136 52.037 -0.105 0.000 0.620 206 A CB -0.832 18.134 19.000 -0.056 0.000 0.822 206 A HN 0.140 nan 8.150 nan 0.000 0.443 207 V N 0.490 120.143 119.914 -0.435 0.000 2.332 207 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 207 V C 2.600 178.571 176.094 -0.205 0.000 1.055 207 V CA 2.456 64.528 62.300 -0.380 0.000 1.038 207 V CB -0.623 30.861 31.823 -0.565 0.000 0.651 207 V HN 0.732 nan 8.190 nan 0.000 0.450 208 K N 0.225 120.523 120.400 -0.170 0.000 2.057 208 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 208 K C 2.126 178.713 176.600 -0.022 0.000 1.049 208 K CA 1.669 57.907 56.287 -0.082 0.000 0.931 208 K CB -0.290 32.174 32.500 -0.060 0.000 0.714 208 K HN 0.427 nan 8.250 nan 0.000 0.440 209 A N 1.186 124.015 122.820 0.016 0.000 1.930 209 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 209 A C 2.123 179.778 177.584 0.118 0.000 1.175 209 A CA 1.437 53.543 52.037 0.114 0.000 0.627 209 A CB -0.399 18.721 19.000 0.200 0.000 0.815 209 A HN 0.345 nan 8.150 nan 0.000 0.443 210 M N -0.974 118.602 119.600 -0.040 0.000 2.159 210 M HA -0.127 4.352 4.480 -0.001 0.000 0.263 210 M C 2.161 178.358 176.300 -0.170 0.000 1.063 210 M CA 1.290 56.406 55.300 -0.307 0.000 1.110 210 M CB -0.317 32.062 32.600 -0.368 0.000 1.374 210 M HN 0.330 nan 8.290 nan 0.000 0.411 211 R N -0.035 120.413 120.500 -0.087 0.000 2.237 211 R HA -0.082 4.257 4.340 -0.001 0.000 0.219 211 R C 2.184 178.482 176.300 -0.002 0.000 1.080 211 R CA 1.663 57.733 56.100 -0.050 0.000 0.995 211 R CB -0.629 29.642 30.300 -0.048 0.000 0.875 211 R HN 0.519 nan 8.270 nan 0.000 0.462 212 T N -1.662 112.915 114.554 0.039 0.000 3.035 212 T HA -0.036 4.314 4.350 -0.001 0.000 0.268 212 T C 1.025 175.782 174.700 0.094 0.000 1.109 212 T CA 0.333 62.475 62.100 0.070 0.000 1.119 212 T CB 0.022 68.951 68.868 0.102 0.000 0.900 212 T HN 0.109 nan 8.240 nan 0.000 0.503 213 L N 0.596 121.891 121.223 0.119 0.000 4.429 213 L HA -0.127 4.212 4.340 -0.001 0.000 0.422 213 L C 0.060 177.074 176.870 0.240 0.000 1.149 213 L CA 1.133 56.068 54.840 0.159 0.000 0.972 213 L CB -2.778 39.328 42.059 0.078 0.000 2.059 213 L HN 0.487 nan 8.230 nan 0.000 0.870 214 T N 0.292 115.006 114.554 0.268 0.000 2.864 214 T HA 0.554 4.903 4.350 -0.001 0.000 0.310 214 T C -2.259 172.473 174.700 0.053 0.000 1.040 214 T CA -1.159 61.027 62.100 0.143 0.000 0.977 214 T CB 1.849 70.765 68.868 0.081 0.000 0.976 214 T HN -0.142 nan 8.240 nan 0.000 0.459 215 P HA 0.168 nan 4.420 nan 0.000 0.271 215 P C 1.100 178.256 177.300 -0.240 0.000 1.218 215 P CA -0.338 62.396 63.100 -0.611 0.000 0.780 215 P CB 0.613 31.960 31.700 -0.588 0.000 0.901 216 T N -2.027 112.436 114.554 -0.151 0.000 3.040 216 T HA 0.092 4.441 4.350 -0.001 0.000 0.252 216 T C 0.208 174.730 174.700 -0.296 0.000 1.064 216 T CA 0.668 62.733 62.100 -0.057 0.000 1.110 216 T CB -0.408 68.583 68.868 0.205 0.000 0.921 216 T HN 0.414 nan 8.240 nan 0.000 0.480 217 H N -0.448 118.558 119.070 -0.107 0.000 2.930 217 H HA 0.717 5.272 4.556 -0.002 0.000 0.371 217 H C -1.218 174.041 175.328 -0.115 0.000 1.169 217 H CA -1.035 54.972 56.048 -0.069 0.000 1.157 217 H CB 1.734 31.510 29.762 0.024 0.000 1.789 217 H HN 0.152 nan 8.280 nan 0.000 0.547 218 I N 2.891 123.435 120.570 -0.042 0.000 2.500 218 I HA 0.429 4.598 4.170 -0.001 0.000 0.286 218 I C -0.815 175.183 176.117 -0.199 0.000 1.063 218 I CA -0.997 60.211 61.300 -0.154 0.000 1.062 218 I CB 1.598 39.483 38.000 -0.193 0.000 1.223 218 I HN 0.389 nan 8.210 nan 0.000 0.435 219 V N 1.958 121.764 119.914 -0.179 0.000 3.078 219 V HA 0.645 4.764 4.120 -0.001 0.000 0.311 219 V C -1.261 174.768 176.094 -0.108 0.000 1.138 219 V CA -0.746 61.435 62.300 -0.197 0.000 1.007 219 V CB 2.478 34.293 31.823 -0.012 0.000 1.045 219 V HN 0.351 nan 8.190 nan 0.000 0.432 220 F N 1.710 121.587 119.950 -0.122 0.000 2.421 220 F HA 0.569 5.096 4.527 -0.001 0.000 0.337 220 F C 1.276 176.976 175.800 -0.167 0.000 1.105 220 F CA -0.576 57.320 58.000 -0.173 0.000 1.049 220 F CB 0.533 39.435 39.000 -0.163 0.000 1.139 220 F HN 0.950 nan 8.300 nan 0.000 0.479 221 N N 1.617 120.309 118.700 -0.014 0.000 2.735 221 N HA -0.247 4.492 4.740 -0.001 0.000 0.248 221 N C 1.042 176.539 175.510 -0.022 0.000 1.083 221 N CA 0.630 53.635 53.050 -0.075 0.000 0.703 221 N CB -0.698 37.725 38.487 -0.106 0.000 1.005 221 N HN 1.150 nan 8.380 nan 0.000 0.550 222 G N -1.948 106.867 108.800 0.024 0.000 2.268 222 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.240 222 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.240 222 G C 0.002 174.964 174.900 0.104 0.000 1.010 222 G CA 0.749 45.905 45.100 0.093 0.000 0.618 222 G HN 1.359 nan 8.290 nan 0.000 0.516 223 A N -1.168 121.674 122.820 0.035 0.000 2.610 223 A HA 0.770 5.089 4.320 -0.001 0.000 0.291 223 A C -0.188 177.384 177.584 -0.020 0.000 1.086 223 A CA 0.155 52.193 52.037 0.002 0.000 0.677 223 A CB 1.034 20.006 19.000 -0.046 0.000 1.278 223 A HN 1.461 nan 8.150 nan 0.000 0.414 224 V N 1.436 121.337 119.914 -0.021 0.000 2.617 224 V HA 0.365 4.484 4.120 -0.001 0.000 0.304 224 V C 1.735 177.807 176.094 -0.036 0.000 1.040 224 V CA 2.139 64.416 62.300 -0.037 0.000 1.149 224 V CB 0.277 32.096 31.823 -0.007 0.000 0.914 224 V HN 2.451 nan 8.190 nan 0.000 0.487 225 G N 4.073 112.840 108.800 -0.054 0.000 2.189 225 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.267 225 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.267 225 G C 1.084 175.978 174.900 -0.009 0.000 0.975 225 G CA 0.636 45.720 45.100 -0.027 0.000 0.644 225 G HN 1.473 nan 8.290 nan 0.000 0.537 226 A N -0.476 122.327 122.820 -0.028 0.000 2.042 226 A HA 0.177 4.496 4.320 -0.001 0.000 0.222 226 A C 1.933 179.495 177.584 -0.036 0.000 1.167 226 A CA 1.777 53.784 52.037 -0.051 0.000 0.649 226 A CB -0.179 18.787 19.000 -0.056 0.000 0.809 226 A HN 1.005 nan 8.150 nan 0.000 0.457 227 L N 0.162 121.374 121.223 -0.018 0.000 3.141 227 L HA 0.190 4.529 4.340 -0.001 0.000 0.267 227 L C 0.681 177.539 176.870 -0.020 0.000 1.281 227 L CA 0.134 54.947 54.840 -0.045 0.000 1.037 227 L CB 0.022 42.020 42.059 -0.103 0.000 1.407 227 L HN 0.503 nan 8.230 nan 0.000 0.566 228 T N -4.320 110.262 114.554 0.047 0.000 2.773 228 T HA 0.808 5.157 4.350 -0.001 0.000 0.278 228 T C 0.767 175.572 174.700 0.174 0.000 1.011 228 T CA 0.136 62.319 62.100 0.139 0.000 1.014 228 T CB 2.382 71.310 68.868 0.100 0.000 1.293 228 T HN 0.261 nan 8.240 nan 0.000 0.554 229 G N 0.994 109.916 108.800 0.202 0.000 2.561 229 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.289 229 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.289 229 G C 0.283 175.201 174.900 0.029 0.000 1.169 229 G CA 0.579 45.740 45.100 0.102 0.000 0.980 229 G HN 0.852 nan 8.290 nan 0.000 0.550 230 D N 0.756 121.117 120.400 -0.064 0.000 2.340 230 D HA 0.093 4.732 4.640 -0.001 0.000 0.220 230 D C 1.184 177.315 176.300 -0.282 0.000 1.039 230 D CA 0.393 54.290 54.000 -0.172 0.000 0.866 230 D CB -0.046 40.615 40.800 -0.231 0.000 0.913 230 D HN 0.524 nan 8.370 nan 0.000 0.523 231 H N 0.106 119.192 119.070 0.027 0.000 2.594 231 H HA 0.338 4.892 4.556 -0.002 0.000 0.279 231 H C 0.715 176.003 175.328 -0.067 0.000 1.042 231 H CA -0.249 55.804 56.048 0.008 0.000 1.177 231 H CB 0.491 30.258 29.762 0.008 0.000 1.524 231 H HN 0.006 nan 8.280 nan 0.000 0.537 232 A N 1.440 124.267 122.820 0.011 0.000 2.466 232 A HA 0.236 4.555 4.320 -0.001 0.000 0.238 232 A C 0.608 178.043 177.584 -0.249 0.000 1.074 232 A CA -0.326 51.666 52.037 -0.074 0.000 0.774 232 A CB 0.163 19.180 19.000 0.028 0.000 1.015 232 A HN 0.320 nan 8.150 nan 0.000 0.498 233 L N 1.187 122.071 121.223 -0.565 0.000 2.452 233 L HA 0.387 4.726 4.340 -0.001 0.000 0.267 233 L C 1.012 177.599 176.870 -0.470 0.000 1.188 233 L CA 0.024 54.274 54.840 -0.983 0.000 0.821 233 L CB 0.551 41.411 42.059 -1.998 0.000 1.102 233 L HN 0.904 nan 8.230 nan 0.000 0.470 234 T N -0.528 113.941 114.554 -0.143 0.000 2.893 234 T HA 0.878 5.227 4.350 -0.001 0.000 0.291 234 T C -0.625 174.233 174.700 0.264 0.000 1.028 234 T CA -0.629 61.539 62.100 0.112 0.000 0.995 234 T CB 2.306 71.243 68.868 0.115 0.000 1.051 234 T HN 0.877 nan 8.240 nan 0.000 0.470 235 A N 0.862 123.740 122.820 0.096 0.000 2.586 235 A HA 0.947 5.266 4.320 -0.001 0.000 0.290 235 A C -1.058 176.460 177.584 -0.110 0.000 1.086 235 A CA -0.710 51.333 52.037 0.010 0.000 0.665 235 A CB 0.924 19.869 19.000 -0.092 0.000 1.279 235 A HN 1.743 nan 8.150 nan 0.000 0.423 236 A N -0.060 122.721 122.820 -0.066 0.000 2.380 236 A HA 0.711 5.030 4.320 -0.001 0.000 0.315 236 A C -0.281 177.279 177.584 -0.041 0.000 1.101 236 A CA -0.531 51.472 52.037 -0.056 0.000 0.771 236 A CB 0.983 19.978 19.000 -0.008 0.000 1.287 236 A HN 1.661 nan 8.150 nan 0.000 0.436 237 V N 1.612 121.506 119.914 -0.035 0.000 2.584 237 V HA 0.356 4.475 4.120 -0.001 0.000 0.303 237 V C 1.590 177.697 176.094 0.021 0.000 1.035 237 V CA 2.234 64.538 62.300 0.006 0.000 1.172 237 V CB 0.086 31.908 31.823 -0.001 0.000 0.896 237 V HN 2.052 nan 8.190 nan 0.000 0.486 238 G N 3.746 112.564 108.800 0.030 0.000 2.232 238 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.226 238 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.226 238 G C 0.071 174.981 174.900 0.017 0.000 0.996 238 G CA 0.057 45.166 45.100 0.016 0.000 0.626 238 G HN 0.654 nan 8.290 nan 0.000 0.509 239 E N 0.757 120.980 120.200 0.039 0.000 2.338 239 E HA 0.502 4.852 4.350 -0.001 0.000 0.272 239 E C 0.206 176.811 176.600 0.010 0.000 1.029 239 E CA -0.380 56.045 56.400 0.041 0.000 0.872 239 E CB 0.502 30.241 29.700 0.066 0.000 1.015 239 E HN 0.289 nan 8.360 nan 0.000 0.417 240 R N 1.555 122.034 120.500 -0.035 0.000 2.202 240 R HA 0.283 4.622 4.340 -0.001 0.000 0.334 240 R C -0.890 175.256 176.300 -0.257 0.000 1.036 240 R CA -0.330 55.651 56.100 -0.198 0.000 0.878 240 R CB 0.909 31.155 30.300 -0.089 0.000 1.067 240 R HN 0.182 nan 8.270 nan 0.000 0.457 241 V N 4.448 124.163 119.914 -0.332 0.000 2.513 241 V HA 0.413 4.532 4.120 -0.001 0.000 0.299 241 V C -0.745 175.154 176.094 -0.326 0.000 1.035 241 V CA -0.988 61.206 62.300 -0.175 0.000 0.889 241 V CB 1.807 33.719 31.823 0.149 0.000 0.988 241 V HN 0.495 nan 8.190 nan 0.000 0.440 242 L N 5.511 126.565 121.223 -0.281 0.000 2.313 242 L HA 0.701 5.040 4.340 -0.001 0.000 0.283 242 L C -0.622 176.209 176.870 -0.066 0.000 1.013 242 L CA 0.029 54.729 54.840 -0.233 0.000 0.816 242 L CB 1.741 43.483 42.059 -0.528 0.000 1.236 242 L HN 0.456 nan 8.230 nan 0.000 0.419 243 V N 6.123 126.088 119.914 0.084 0.000 2.350 243 V HA 0.409 4.528 4.120 -0.001 0.000 0.285 243 V C -0.277 175.939 176.094 0.204 0.000 1.014 243 V CA -0.703 61.682 62.300 0.141 0.000 0.831 243 V CB 1.656 33.569 31.823 0.151 0.000 1.000 243 V HN 0.512 nan 8.190 nan 0.000 0.433 244 V N 4.941 124.965 119.914 0.183 0.000 2.432 244 V HA 0.378 4.497 4.120 -0.001 0.000 0.275 244 V C -0.270 176.031 176.094 0.345 0.000 1.043 244 V CA -0.355 62.094 62.300 0.249 0.000 0.925 244 V CB 1.067 32.993 31.823 0.172 0.000 0.985 244 V HN 0.934 nan 8.190 nan 0.000 0.466 245 H N 3.105 122.332 119.070 0.263 0.000 2.589 245 H HA 0.696 5.251 4.556 -0.001 0.000 0.351 245 H C -0.247 175.204 175.328 0.204 0.000 1.074 245 H CA -0.206 55.971 56.048 0.215 0.000 1.203 245 H CB 1.572 31.501 29.762 0.279 0.000 1.558 245 H HN 0.777 nan 8.280 nan 0.000 0.522 246 S N 4.626 120.539 115.700 0.355 0.000 2.569 246 S HA 0.423 4.892 4.470 -0.001 0.000 0.280 246 S C -1.301 173.433 174.600 0.223 0.000 1.111 246 S CA -0.996 57.375 58.200 0.285 0.000 0.887 246 S CB 2.493 65.835 63.200 0.236 0.000 1.095 246 S HN 0.627 nan 8.310 nan 0.000 0.476 247 Q N 0.721 120.618 119.800 0.160 0.000 2.309 247 Q HA 0.512 4.851 4.340 -0.001 0.000 0.254 247 Q C 0.066 176.100 176.000 0.057 0.000 0.938 247 Q CA -0.357 55.507 55.803 0.101 0.000 0.789 247 Q CB 1.733 30.541 28.738 0.118 0.000 1.313 247 Q HN 0.988 nan 8.270 nan 0.000 0.438 248 A N 3.114 125.939 122.820 0.009 0.000 2.208 248 A HA -0.015 4.304 4.320 -0.001 0.000 0.209 248 A C 1.137 178.689 177.584 -0.054 0.000 1.161 248 A CA 1.442 53.461 52.037 -0.031 0.000 0.782 248 A CB 0.123 19.071 19.000 -0.086 0.000 0.816 248 A HN 0.650 nan 8.150 nan 0.000 0.477 249 N N -1.896 116.794 118.700 -0.017 0.000 2.104 249 N HA 0.132 4.871 4.740 -0.001 0.000 0.227 249 N C 0.131 175.659 175.510 0.029 0.000 1.321 249 N CA -0.053 52.992 53.050 -0.008 0.000 0.877 249 N CB 0.550 39.031 38.487 -0.009 0.000 1.117 249 N HN 0.288 nan 8.380 nan 0.000 0.486 250 R N 0.245 120.768 120.500 0.039 0.000 2.725 250 R HA 0.292 4.631 4.340 -0.001 0.000 0.277 250 R C -1.440 174.882 176.300 0.037 0.000 0.987 250 R CA -0.651 55.477 56.100 0.046 0.000 0.901 250 R CB 1.002 31.338 30.300 0.060 0.000 1.207 250 R HN 0.068 nan 8.270 nan 0.000 0.463 251 D N 1.110 121.527 120.400 0.027 0.000 2.399 251 D HA 0.112 4.751 4.640 -0.001 0.000 0.241 251 D C -0.180 176.119 176.300 -0.002 0.000 1.133 251 D CA 0.725 54.734 54.000 0.016 0.000 0.890 251 D CB 1.583 42.388 40.800 0.009 0.000 1.201 251 D HN 0.372 nan 8.370 nan 0.000 0.432 252 T N -0.024 114.516 114.554 -0.023 0.000 2.883 252 T HA 0.602 4.951 4.350 -0.001 0.000 0.296 252 T C -1.373 173.237 174.700 -0.151 0.000 1.117 252 T CA -1.010 61.049 62.100 -0.067 0.000 1.006 252 T CB 1.022 69.873 68.868 -0.029 0.000 1.191 252 T HN 0.509 nan 8.240 nan 0.000 0.508 253 R N 2.217 122.587 120.500 -0.217 0.000 2.607 253 R HA 0.412 4.751 4.340 -0.001 0.000 0.278 253 R C -3.238 172.775 176.300 -0.478 0.000 1.637 253 R CA -1.837 54.077 56.100 -0.311 0.000 1.325 253 R CB 0.838 31.031 30.300 -0.178 0.000 1.211 253 R HN 0.318 nan 8.270 nan 0.000 0.565 254 P HA 0.037 nan 4.420 nan 0.000 0.269 254 P C -1.089 175.565 177.300 -1.076 0.000 1.209 254 P CA 0.097 62.611 63.100 -0.976 0.000 0.776 254 P CB 0.457 31.549 31.700 -1.013 0.000 0.876 255 H N 1.587 120.180 119.070 -0.795 0.000 3.026 255 H HA 0.490 5.045 4.556 -0.002 0.000 0.352 255 H C -1.791 173.420 175.328 -0.195 0.000 1.090 255 H CA -0.840 54.934 56.048 -0.457 0.000 1.268 255 H CB 0.733 30.426 29.762 -0.115 0.000 1.816 255 H HN 0.161 nan 8.280 nan 0.000 0.518 256 L N 6.876 127.763 121.223 -0.559 0.000 2.270 256 L HA 0.400 4.739 4.340 -0.001 0.000 0.286 256 L C -0.785 175.880 176.870 -0.342 0.000 1.059 256 L CA -0.206 54.525 54.840 -0.181 0.000 0.839 256 L CB -0.221 41.771 42.059 -0.111 0.000 1.221 256 L HN 0.649 nan 8.230 nan 0.000 0.431 257 I N 6.461 127.054 120.570 0.038 0.000 2.752 257 I HA 0.146 4.316 4.170 -0.001 0.000 0.286 257 I C 1.470 177.675 176.117 0.147 0.000 1.180 257 I CA 1.060 62.468 61.300 0.181 0.000 1.404 257 I CB -0.220 37.949 38.000 0.282 0.000 1.389 257 I HN 0.931 nan 8.210 nan 0.000 0.549 258 G N 4.149 112.993 108.800 0.073 0.000 2.195 258 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.246 258 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.246 258 G C 0.284 175.284 174.900 0.167 0.000 0.984 258 G CA -0.184 44.963 45.100 0.080 0.000 0.633 258 G HN 1.028 nan 8.290 nan 0.000 0.525 259 G N -1.516 107.225 108.800 -0.098 0.000 3.135 259 G HA2 0.787 4.746 3.960 -0.001 0.000 0.278 259 G HA3 0.787 4.746 3.960 -0.001 0.000 0.278 259 G C -0.940 173.464 174.900 -0.827 0.000 1.302 259 G CA -0.124 44.720 45.100 -0.426 0.000 0.880 259 G HN 0.583 nan 8.290 nan 0.000 0.574 260 H N -2.390 116.195 119.070 -0.807 0.000 2.947 260 H HA 0.598 5.153 4.556 -0.001 0.000 0.290 260 H C -0.020 175.130 175.328 -0.296 0.000 1.430 260 H CA -0.116 55.741 56.048 -0.319 0.000 1.189 260 H CB 1.668 31.384 29.762 -0.077 0.000 1.875 260 H HN 0.791 nan 8.280 nan 0.000 0.568 261 G N 0.216 109.068 108.800 0.087 0.000 3.102 261 G HA2 0.153 4.112 3.960 -0.001 0.000 0.345 261 G HA3 0.153 4.112 3.960 -0.001 0.000 0.345 261 G C -0.271 174.562 174.900 -0.113 0.000 1.200 261 G CA -0.407 44.602 45.100 -0.151 0.000 1.163 261 G HN 0.527 nan 8.290 nan 0.000 0.465 262 D N 1.054 121.474 120.400 0.033 0.000 2.116 262 D HA -0.103 4.536 4.640 -0.001 0.000 0.193 262 D C -0.118 175.794 176.300 -0.647 0.000 0.998 262 D CA 1.653 55.517 54.000 -0.227 0.000 0.836 262 D CB 0.083 40.841 40.800 -0.070 0.000 0.951 262 D HN 0.488 nan 8.370 nan 0.000 0.449 263 Y N -0.899 119.335 120.300 -0.110 0.000 2.346 263 Y HA 0.466 5.015 4.550 -0.002 0.000 0.332 263 Y C -0.364 175.281 175.900 -0.425 0.000 0.985 263 Y CA -0.834 57.049 58.100 -0.362 0.000 1.112 263 Y CB 2.242 40.434 38.460 -0.447 0.000 1.170 263 Y HN -0.399 nan 8.280 nan 0.000 0.447 264 V N 2.592 122.211 119.914 -0.491 0.000 2.709 264 V HA 0.326 4.445 4.120 -0.001 0.000 0.308 264 V C -1.124 174.719 176.094 -0.418 0.000 1.062 264 V CA -1.132 60.886 62.300 -0.470 0.000 0.901 264 V CB 2.375 33.752 31.823 -0.745 0.000 1.003 264 V HN 0.783 nan 8.190 nan 0.000 0.425 265 W N 3.357 124.609 121.300 -0.080 0.000 2.286 265 W HA 0.400 5.058 4.660 -0.002 0.000 0.296 265 W C 1.040 177.525 176.519 -0.057 0.000 0.911 265 W CA -0.291 57.044 57.345 -0.018 0.000 1.761 265 W CB 1.272 30.776 29.460 0.073 0.000 1.820 265 W HN 0.869 nan 8.180 nan 0.000 0.403 266 A N 1.495 124.362 122.820 0.079 0.000 1.927 266 A HA -0.258 4.061 4.320 -0.001 0.000 0.220 266 A C 1.873 179.541 177.584 0.141 0.000 1.185 266 A CA 2.754 54.876 52.037 0.142 0.000 0.639 266 A CB -0.612 18.481 19.000 0.155 0.000 0.820 266 A HN 0.397 nan 8.150 nan 0.000 0.451 267 T N -4.176 110.431 114.554 0.089 0.000 3.145 267 T HA 0.437 4.786 4.350 -0.001 0.000 0.255 267 T C 1.188 175.846 174.700 -0.069 0.000 1.039 267 T CA 0.858 62.973 62.100 0.025 0.000 0.928 267 T CB -0.094 68.780 68.868 0.011 0.000 1.029 267 T HN 1.685 nan 8.240 nan 0.000 0.554 268 G N 2.313 111.089 108.800 -0.040 0.000 2.321 268 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.287 268 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.287 268 G C -0.152 174.355 174.900 -0.656 0.000 1.018 268 G CA -0.035 44.902 45.100 -0.272 0.000 0.855 268 G HN 0.533 nan 8.290 nan 0.000 0.507 269 K N -0.079 120.075 120.400 -0.411 0.000 2.389 269 K HA 0.444 4.763 4.320 -0.001 0.000 0.261 269 K C 0.681 177.142 176.600 -0.231 0.000 1.014 269 K CA -1.247 54.769 56.287 -0.453 0.000 0.920 269 K CB 0.589 32.955 32.500 -0.223 0.000 1.149 269 K HN 0.006 nan 8.250 nan 0.000 0.444 270 F N 0.991 120.835 119.950 -0.176 0.000 2.494 270 F HA -0.043 4.483 4.527 -0.002 0.000 0.298 270 F C 1.847 177.679 175.800 0.054 0.000 1.106 270 F CA 0.688 58.584 58.000 -0.173 0.000 1.452 270 F CB -0.395 38.413 39.000 -0.320 0.000 1.085 270 F HN 0.353 nan 8.300 nan 0.000 0.569 271 R N 0.082 120.699 120.500 0.195 0.000 2.235 271 R HA -0.026 4.313 4.340 -0.001 0.000 0.213 271 R C 0.143 176.549 176.300 0.177 0.000 1.059 271 R CA 0.379 56.577 56.100 0.163 0.000 0.997 271 R CB -0.295 30.071 30.300 0.109 0.000 0.884 271 R HN 0.224 nan 8.270 nan 0.000 0.462 272 N N 1.876 120.710 118.700 0.224 0.000 2.479 272 N HA 0.187 4.926 4.740 -0.001 0.000 0.285 272 N C -2.502 173.185 175.510 0.296 0.000 1.075 272 N CA -1.415 51.760 53.050 0.208 0.000 0.967 272 N CB 1.311 39.903 38.487 0.175 0.000 1.137 272 N HN -0.023 nan 8.380 nan 0.000 0.472 273 P HA 0.176 nan 4.420 nan 0.000 0.275 273 P C -2.490 174.754 177.300 -0.093 0.000 1.227 273 P CA -0.917 62.242 63.100 0.098 0.000 0.781 273 P CB 0.176 31.898 31.700 0.037 0.000 0.906 274 P HA 0.112 nan 4.420 nan 0.000 0.272 274 P C -0.457 176.592 177.300 -0.417 0.000 1.230 274 P CA 0.153 62.738 63.100 -0.858 0.000 0.788 274 P CB 0.746 31.510 31.700 -1.559 0.000 0.949 275 D N 0.850 121.018 120.400 -0.386 0.000 2.283 275 D HA 0.374 5.013 4.640 -0.001 0.000 0.248 275 D C 0.299 176.431 176.300 -0.281 0.000 1.072 275 D CA -0.112 53.742 54.000 -0.242 0.000 0.929 275 D CB 0.957 41.652 40.800 -0.174 0.000 1.182 275 D HN 0.244 nan 8.370 nan 0.000 0.433 276 L N 0.642 121.726 121.223 -0.231 0.000 2.334 276 L HA 0.254 4.593 4.340 -0.001 0.000 0.272 276 L C 0.321 177.063 176.870 -0.213 0.000 1.020 276 L CA -0.900 53.762 54.840 -0.297 0.000 0.812 276 L CB 1.053 42.945 42.059 -0.278 0.000 1.264 276 L HN 0.289 nan 8.230 nan 0.000 0.439 277 D N 0.495 120.753 120.400 -0.237 0.000 2.737 277 D HA -0.159 4.480 4.640 -0.001 0.000 0.233 277 D C -0.068 176.232 176.300 0.001 0.000 1.155 277 D CA 0.790 54.706 54.000 -0.139 0.000 0.667 277 D CB -0.667 40.038 40.800 -0.158 0.000 1.060 277 D HN 0.493 nan 8.370 nan 0.000 0.427 278 Q N 0.262 120.074 119.800 0.020 0.000 2.337 278 Q HA 0.066 4.405 4.340 -0.001 0.000 0.270 278 Q C 1.791 177.999 176.000 0.347 0.000 1.002 278 Q CA 0.354 56.260 55.803 0.172 0.000 0.888 278 Q CB 0.866 29.703 28.738 0.165 0.000 1.222 278 Q HN 0.606 nan 8.270 nan 0.000 0.400 279 E N 0.887 121.282 120.200 0.325 0.000 2.127 279 E HA 0.052 4.401 4.350 -0.001 0.000 0.191 279 E C -0.248 176.563 176.600 0.352 0.000 0.964 279 E CA 0.548 57.133 56.400 0.308 0.000 0.832 279 E CB 0.430 30.259 29.700 0.215 0.000 0.790 279 E HN 0.381 nan 8.360 nan 0.000 0.465 280 T N 0.441 115.153 114.554 0.263 0.000 2.916 280 T HA 0.480 4.830 4.350 -0.001 0.000 0.305 280 T C -1.877 172.937 174.700 0.190 0.000 1.119 280 T CA -0.773 61.339 62.100 0.019 0.000 1.008 280 T CB 1.365 70.156 68.868 -0.129 0.000 1.129 280 T HN 0.405 nan 8.240 nan 0.000 0.480 281 W N 1.867 123.168 121.300 0.001 0.000 3.127 281 W HA 0.779 5.438 4.660 -0.001 0.000 0.330 281 W C -1.831 174.673 176.519 -0.026 0.000 1.187 281 W CA -1.277 56.063 57.345 -0.009 0.000 1.198 281 W CB 0.955 30.418 29.460 0.006 0.000 1.408 281 W HN 0.463 nan 8.180 nan 0.000 0.529 282 L N 4.628 125.934 121.223 0.138 0.000 2.260 282 L HA 0.515 4.854 4.340 -0.001 0.000 0.289 282 L C -0.813 176.114 176.870 0.096 0.000 1.057 282 L CA -0.793 54.074 54.840 0.045 0.000 0.811 282 L CB 0.613 42.693 42.059 0.035 0.000 1.184 282 L HN 0.704 nan 8.230 nan 0.000 0.429 283 I N 7.876 128.473 120.570 0.044 0.000 2.330 283 I HA 0.264 4.433 4.170 -0.001 0.000 0.286 283 I C -2.055 174.092 176.117 0.049 0.000 1.025 283 I CA -1.892 59.455 61.300 0.077 0.000 1.197 283 I CB 1.633 39.674 38.000 0.069 0.000 1.358 283 I HN 0.426 nan 8.210 nan 0.000 0.467 284 P HA 0.038 nan 4.420 nan 0.000 0.269 284 P C 0.323 177.657 177.300 0.057 0.000 1.209 284 P CA -0.161 62.967 63.100 0.047 0.000 0.776 284 P CB 0.535 32.262 31.700 0.044 0.000 0.876 285 G N 1.428 110.258 108.800 0.050 0.000 2.353 285 G HA2 0.320 4.279 3.960 -0.001 0.000 0.239 285 G HA3 0.320 4.279 3.960 -0.001 0.000 0.239 285 G C 0.930 175.875 174.900 0.075 0.000 1.295 285 G CA 0.268 45.401 45.100 0.054 0.000 0.884 285 G HN 0.901 nan 8.290 nan 0.000 0.537 286 G N 0.886 109.744 108.800 0.096 0.000 2.132 286 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.234 286 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.234 286 G C 0.284 175.326 174.900 0.237 0.000 0.989 286 G CA 0.546 45.761 45.100 0.192 0.000 0.676 286 G HN 1.265 nan 8.290 nan 0.000 0.522 287 T N -0.691 113.951 114.554 0.147 0.000 2.883 287 T HA 0.847 5.196 4.350 -0.001 0.000 0.296 287 T C -0.188 174.571 174.700 0.098 0.000 1.117 287 T CA 0.140 62.312 62.100 0.120 0.000 1.006 287 T CB 2.225 71.138 68.868 0.076 0.000 1.191 287 T HN 1.557 nan 8.240 nan 0.000 0.508 288 A N 0.518 123.369 122.820 0.052 0.000 2.365 288 A HA 0.947 5.266 4.320 -0.001 0.000 0.318 288 A C 0.041 177.655 177.584 0.049 0.000 1.091 288 A CA -0.607 51.472 52.037 0.070 0.000 0.763 288 A CB 1.451 20.460 19.000 0.016 0.000 1.248 288 A HN 1.128 nan 8.150 nan 0.000 0.442 289 G N -0.605 108.289 108.800 0.155 0.000 2.630 289 G HA2 0.814 4.774 3.960 -0.001 0.000 0.296 289 G HA3 0.814 4.774 3.960 -0.001 0.000 0.296 289 G C -0.796 174.250 174.900 0.243 0.000 1.285 289 G CA -0.092 45.119 45.100 0.185 0.000 0.958 289 G HN 1.730 nan 8.290 nan 0.000 0.479 290 A N -0.761 122.224 122.820 0.275 0.000 2.398 290 A HA 0.908 5.227 4.320 -0.001 0.000 0.301 290 A C -0.335 177.461 177.584 0.355 0.000 1.041 290 A CA -0.053 52.186 52.037 0.336 0.000 0.711 290 A CB 1.600 20.812 19.000 0.353 0.000 1.240 290 A HN 2.057 nan 8.150 nan 0.000 0.420 291 A N 1.308 124.296 122.820 0.279 0.000 2.365 291 A HA 0.806 5.125 4.320 -0.001 0.000 0.318 291 A C -1.389 176.367 177.584 0.287 0.000 1.091 291 A CA -0.406 51.703 52.037 0.119 0.000 0.763 291 A CB 0.886 19.863 19.000 -0.037 0.000 1.248 291 A HN 1.429 nan 8.150 nan 0.000 0.442 292 F N 2.369 122.416 119.950 0.162 0.000 2.467 292 F HA 0.684 5.210 4.527 -0.001 0.000 0.336 292 F C -1.303 174.621 175.800 0.206 0.000 1.123 292 F CA -0.747 57.391 58.000 0.230 0.000 0.964 292 F CB 1.395 40.609 39.000 0.357 0.000 1.136 292 F HN 0.600 nan 8.300 nan 0.000 0.447 293 Y N 3.429 123.653 120.300 -0.126 0.000 2.504 293 Y HA 0.538 5.087 4.550 -0.002 0.000 0.344 293 Y C -1.185 174.511 175.900 -0.341 0.000 1.023 293 Y CA -0.946 57.045 58.100 -0.182 0.000 1.020 293 Y CB 2.118 40.349 38.460 -0.382 0.000 1.282 293 Y HN 0.517 nan 8.280 nan 0.000 0.454 294 T N 6.760 120.718 114.554 -0.993 0.000 2.772 294 T HA 0.406 4.755 4.350 -0.001 0.000 0.288 294 T C -0.887 173.102 174.700 -1.185 0.000 0.994 294 T CA -0.312 61.339 62.100 -0.748 0.000 0.951 294 T CB -0.167 68.532 68.868 -0.281 0.000 0.933 294 T HN 0.343 nan 8.240 nan 0.000 0.447 295 F N 2.394 121.955 119.950 -0.648 0.000 2.495 295 F HA 0.287 4.813 4.527 -0.001 0.000 0.365 295 F C 1.673 177.322 175.800 -0.251 0.000 1.090 295 F CA -0.382 57.345 58.000 -0.455 0.000 1.235 295 F CB 0.779 39.572 39.000 -0.344 0.000 1.119 295 F HN 0.457 nan 8.300 nan 0.000 0.562 296 R N 0.725 121.243 120.500 0.029 0.000 2.373 296 R HA 0.214 4.553 4.340 -0.001 0.000 0.221 296 R C -0.332 176.020 176.300 0.088 0.000 0.893 296 R CA 0.118 56.249 56.100 0.052 0.000 1.049 296 R CB 0.460 30.796 30.300 0.059 0.000 1.119 296 R HN 0.613 nan 8.270 nan 0.000 0.535 297 Q N -0.074 119.804 119.800 0.130 0.000 2.456 297 Q HA 0.400 4.739 4.340 -0.001 0.000 0.284 297 Q C -2.740 173.239 176.000 -0.035 0.000 1.061 297 Q CA -2.187 53.604 55.803 -0.020 0.000 0.799 297 Q CB 2.986 31.696 28.738 -0.046 0.000 1.445 297 Q HN -0.120 nan 8.270 nan 0.000 0.411 298 P HA 0.516 nan 4.420 nan 0.000 0.297 298 P C -0.034 177.087 177.300 -0.299 0.000 1.307 298 P CA 0.224 63.164 63.100 -0.266 0.000 0.773 298 P CB 0.995 32.502 31.700 -0.322 0.000 1.265 299 G N -2.099 106.596 108.800 -0.175 0.000 2.409 299 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.421 299 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.421 299 G C -1.607 173.294 174.900 0.001 0.000 1.259 299 G CA -0.522 44.481 45.100 -0.162 0.000 1.011 299 G HN 0.467 nan 8.290 nan 0.000 0.497 300 V N 1.035 120.910 119.914 -0.065 0.000 2.370 300 V HA 0.617 4.736 4.120 -0.001 0.000 0.283 300 V C -0.911 175.202 176.094 0.032 0.000 1.023 300 V CA -0.517 61.806 62.300 0.039 0.000 0.857 300 V CB 1.008 32.796 31.823 -0.057 0.000 0.985 300 V HN 0.605 nan 8.190 nan 0.000 0.443 301 Y N 3.078 123.480 120.300 0.170 0.000 2.328 301 Y HA 0.721 5.270 4.550 -0.002 0.000 0.337 301 Y C 0.559 176.692 175.900 0.389 0.000 0.966 301 Y CA -0.654 57.600 58.100 0.258 0.000 1.136 301 Y CB 1.615 40.249 38.460 0.291 0.000 1.170 301 Y HN 0.701 nan 8.280 nan 0.000 0.470 302 A N 2.926 126.042 122.820 0.495 0.000 2.286 302 A HA 0.539 4.858 4.320 -0.001 0.000 0.286 302 A C -1.798 176.084 177.584 0.497 0.000 1.097 302 A CA -0.388 51.959 52.037 0.518 0.000 0.821 302 A CB 0.371 19.637 19.000 0.444 0.000 1.076 302 A HN 0.707 nan 8.150 nan 0.000 0.490 303 Y N 1.337 121.808 120.300 0.285 0.000 2.326 303 Y HA 0.498 5.047 4.550 -0.002 0.000 0.329 303 Y C -0.424 175.632 175.900 0.259 0.000 0.973 303 Y CA -0.696 57.553 58.100 0.248 0.000 1.162 303 Y CB 1.634 40.233 38.460 0.232 0.000 1.147 303 Y HN 0.867 nan 8.280 nan 0.000 0.456 304 V N 2.788 122.625 119.914 -0.129 0.000 3.160 304 V HA 0.608 4.727 4.120 -0.001 0.000 0.310 304 V C -1.122 174.858 176.094 -0.189 0.000 1.181 304 V CA -1.166 61.062 62.300 -0.120 0.000 1.047 304 V CB 2.053 33.715 31.823 -0.269 0.000 1.068 304 V HN 0.792 nan 8.190 nan 0.000 0.441 305 N N 1.015 119.615 118.700 -0.167 0.000 2.422 305 N HA 0.174 4.913 4.740 -0.001 0.000 0.264 305 N C 0.369 175.752 175.510 -0.211 0.000 1.063 305 N CA -0.039 52.914 53.050 -0.162 0.000 0.959 305 N CB 0.502 38.892 38.487 -0.161 0.000 1.087 305 N HN 0.958 nan 8.380 nan 0.000 0.483 306 H N 3.063 122.002 119.070 -0.218 0.000 2.572 306 H HA 0.007 4.562 4.556 -0.001 0.000 0.278 306 H C -0.407 174.833 175.328 -0.147 0.000 1.050 306 H CA 0.293 56.226 56.048 -0.192 0.000 1.168 306 H CB -0.213 29.407 29.762 -0.237 0.000 1.316 306 H HN 0.610 nan 8.280 nan 0.000 0.610 307 N N 0.802 119.449 118.700 -0.088 0.000 2.645 307 N HA 0.055 4.794 4.740 -0.001 0.000 0.233 307 N C 1.135 176.567 175.510 -0.130 0.000 1.058 307 N CA -0.295 52.717 53.050 -0.063 0.000 0.942 307 N CB 0.337 38.784 38.487 -0.067 0.000 1.210 307 N HN 0.171 nan 8.380 nan 0.000 0.512 308 L N 2.829 123.979 121.223 -0.121 0.000 2.263 308 L HA -0.216 4.123 4.340 -0.001 0.000 0.216 308 L C 1.672 178.538 176.870 -0.006 0.000 1.111 308 L CA 0.986 55.782 54.840 -0.074 0.000 0.773 308 L CB -0.391 41.683 42.059 0.025 0.000 0.906 308 L HN 0.722 nan 8.230 nan 0.000 0.439 309 I N -0.457 120.093 120.570 -0.033 0.000 2.353 309 I HA -0.202 3.967 4.170 -0.001 0.000 0.248 309 I C 2.314 178.380 176.117 -0.085 0.000 1.119 309 I CA 1.127 62.410 61.300 -0.029 0.000 1.417 309 I CB -0.198 37.782 38.000 -0.033 0.000 1.078 309 I HN 0.256 nan 8.210 nan 0.000 0.421 310 E N 0.934 121.057 120.200 -0.129 0.000 2.208 310 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 310 E C 2.243 178.676 176.600 -0.278 0.000 0.988 310 E CA 1.067 57.359 56.400 -0.178 0.000 0.828 310 E CB -0.009 29.593 29.700 -0.162 0.000 0.763 310 E HN 0.497 nan 8.360 nan 0.000 0.478 311 A N 0.286 122.890 122.820 -0.361 0.000 1.878 311 A HA -0.024 4.295 4.320 -0.001 0.000 0.213 311 A C 1.535 178.716 177.584 -0.672 0.000 1.192 311 A CA 0.730 52.397 52.037 -0.617 0.000 0.619 311 A CB -0.248 18.252 19.000 -0.833 0.000 0.837 311 A HN 0.148 nan 8.150 nan 0.000 0.446 312 F N -0.462 119.399 119.950 -0.147 0.000 2.746 312 F HA 0.220 4.746 4.527 -0.002 0.000 0.297 312 F C 2.206 177.947 175.800 -0.098 0.000 1.113 312 F CA 0.507 58.441 58.000 -0.111 0.000 1.367 312 F CB 0.373 39.319 39.000 -0.090 0.000 1.111 312 F HN 0.133 nan 8.300 nan 0.000 0.590 313 E N -0.173 120.032 120.200 0.008 0.000 2.228 313 E HA 0.233 4.583 4.350 -0.001 0.000 0.197 313 E C 2.034 178.582 176.600 -0.086 0.000 0.909 313 E CA 0.574 56.961 56.400 -0.022 0.000 0.911 313 E CB -0.118 29.567 29.700 -0.026 0.000 0.887 313 E HN 0.270 nan 8.360 nan 0.000 0.481 314 L N -0.385 120.758 121.223 -0.133 0.000 2.592 314 L HA 0.273 4.613 4.340 -0.001 0.000 0.227 314 L C 1.206 177.975 176.870 -0.169 0.000 1.127 314 L CA 0.616 55.354 54.840 -0.171 0.000 0.884 314 L CB 0.121 42.075 42.059 -0.174 0.000 1.065 314 L HN 0.280 nan 8.230 nan 0.000 0.457 315 G N 0.201 108.881 108.800 -0.200 0.000 2.179 315 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.220 315 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.220 315 G C 0.496 175.131 174.900 -0.441 0.000 0.990 315 G CA -0.088 44.869 45.100 -0.239 0.000 0.646 315 G HN 0.389 nan 8.290 nan 0.000 0.517 316 A N 0.165 122.641 122.820 -0.574 0.000 3.063 316 A HA 0.835 5.154 4.320 -0.001 0.000 0.263 316 A C 0.760 177.703 177.584 -1.068 0.000 1.736 316 A CA 1.373 52.800 52.037 -1.017 0.000 1.408 316 A CB -0.788 17.770 19.000 -0.736 0.000 1.108 316 A HN 2.133 nan 8.150 nan 0.000 0.621 317 A N 0.163 122.472 122.820 -0.850 0.000 2.547 317 A HA 0.819 5.139 4.320 -0.001 0.000 0.297 317 A C -0.060 177.460 177.584 -0.107 0.000 1.056 317 A CA 0.076 51.882 52.037 -0.385 0.000 0.688 317 A CB 1.067 19.753 19.000 -0.524 0.000 1.282 317 A HN 1.474 nan 8.150 nan 0.000 0.400 318 G N 0.386 109.261 108.800 0.124 0.000 2.798 318 G HA2 0.698 4.657 3.960 -0.001 0.000 0.286 318 G HA3 0.698 4.657 3.960 -0.001 0.000 0.286 318 G C -1.504 173.343 174.900 -0.088 0.000 1.389 318 G CA -0.526 44.578 45.100 0.007 0.000 0.894 318 G HN 0.733 nan 8.290 nan 0.000 0.488 319 H N -1.011 118.111 119.070 0.086 0.000 2.679 319 H HA 0.588 5.143 4.556 -0.002 0.000 0.367 319 H C -1.521 173.810 175.328 0.004 0.000 1.162 319 H CA -0.907 55.209 56.048 0.112 0.000 1.181 319 H CB 2.170 31.986 29.762 0.090 0.000 1.693 319 H HN 0.257 nan 8.280 nan 0.000 0.538 320 F N 1.271 121.352 119.950 0.218 0.000 2.496 320 F HA 0.274 4.800 4.527 -0.001 0.000 0.341 320 F C 0.223 176.047 175.800 0.040 0.000 1.134 320 F CA -0.592 57.445 58.000 0.062 0.000 0.968 320 F CB 1.246 40.312 39.000 0.109 0.000 1.205 320 F HN 0.185 nan 8.300 nan 0.000 0.436 321 K N 4.519 125.016 120.400 0.162 0.000 2.264 321 K HA 0.587 4.906 4.320 -0.001 0.000 0.277 321 K C -1.297 175.310 176.600 0.011 0.000 1.067 321 K CA -0.386 55.950 56.287 0.081 0.000 0.900 321 K CB 0.940 33.460 32.500 0.032 0.000 1.124 321 K HN 0.387 nan 8.250 nan 0.000 0.469 322 V N 3.940 123.833 119.914 -0.035 0.000 2.384 322 V HA 0.250 4.369 4.120 -0.001 0.000 0.287 322 V C 0.419 176.455 176.094 -0.097 0.000 1.020 322 V CA -0.826 61.366 62.300 -0.180 0.000 0.850 322 V CB 1.272 32.846 31.823 -0.414 0.000 0.987 322 V HN 0.896 nan 8.190 nan 0.000 0.436 323 T N 1.283 115.788 114.554 -0.082 0.000 2.923 323 T HA 0.942 5.291 4.350 -0.001 0.000 0.281 323 T C 0.259 174.933 174.700 -0.044 0.000 0.995 323 T CA -0.060 62.012 62.100 -0.046 0.000 0.985 323 T CB 1.807 70.666 68.868 -0.016 0.000 1.114 323 T HN 1.817 nan 8.240 nan 0.000 0.548 324 G N 0.417 109.207 108.800 -0.016 0.000 2.381 324 G HA2 0.236 4.196 3.960 -0.001 0.000 0.672 324 G HA3 0.236 4.196 3.960 -0.001 0.000 0.672 324 G C -1.104 173.809 174.900 0.022 0.000 1.324 324 G CA -0.473 44.628 45.100 0.001 0.000 0.975 324 G HN 1.161 nan 8.290 nan 0.000 0.593 325 E N 0.053 120.285 120.200 0.053 0.000 2.249 325 E HA 0.471 4.820 4.350 -0.001 0.000 0.280 325 E C 0.261 176.953 176.600 0.153 0.000 1.016 325 E CA -0.988 55.477 56.400 0.109 0.000 0.830 325 E CB 1.558 31.321 29.700 0.105 0.000 1.081 325 E HN 0.583 nan 8.360 nan 0.000 0.395 326 W N 0.000 121.331 121.300 0.052 0.000 2.388 326 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 326 W CA 0.000 57.381 57.345 0.060 0.000 1.226 326 W CB 0.000 29.491 29.460 0.051 0.000 1.126 326 W HN 0.000 nan 8.180 nan 0.000 0.535