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 3btu_1_E DATA FIRST_RESID 16 DATA SEQUENCE APIRVGFVGL NAAKGWAIKT HYPAILQLSS QFQITALYSP KIETSIATIQ DATA SEQUENCE RLKLSNATAF PTLESFASSS TIDMIVIAIQ VASHYEVVMP LLEFSKNNPN DATA SEQUENCE LKYLFVEWAL ACSLDQAESI YKAAAERGVQ TIISLQGRKS PYILRAKELI DATA SEQUENCE SQGYIGDINS IEIAGNGGWY GYERPVKSPK YIYEIGNGVD LVTTTFGHTI DATA SEQUENCE DILQYMTSSY FSRINAMVFN NIPEQELIDE RGNRLGQRVP KTVPDHLLFQ DATA SEQUENCE GTLLNGNVPV SCSFKGGKPT KKFTKNLVID IHGTKGDLKL EGDAGFAEIS DATA SEQUENCE NLVLYYSGTR XXXXXXXXXX XXXXXXXXXX XXEIMKVYHL RNYNAIVGNI DATA SEQUENCE HRLYQSISDF HFNTXXXXXX XXQFVMQGFD FEGFPTLMDA LILHRLIESV DATA SEQUENCE YKSNMMGSTL NVSNISH 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.613 177.584 0.048 0.000 1.274 16 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 16 A CB 0.000 19.031 19.000 0.052 0.000 0.831 17 P HA 0.293 nan 4.420 nan 0.000 0.263 17 P C 0.330 177.659 177.300 0.049 0.000 1.195 17 P CA 0.240 63.357 63.100 0.028 0.000 0.762 17 P CB 0.305 32.018 31.700 0.021 0.000 0.799 18 I N 3.383 123.938 120.570 -0.024 0.000 2.892 18 I HA 0.027 4.215 4.170 0.031 0.000 0.287 18 I C 1.146 177.298 176.117 0.059 0.000 1.205 18 I CA 0.292 61.541 61.300 -0.086 0.000 1.409 18 I CB 0.205 38.003 38.000 -0.336 0.000 1.367 18 I HN 0.246 nan 8.210 nan 0.000 0.597 19 R N 3.738 124.295 120.500 0.094 0.000 2.599 19 R HA 0.655 5.014 4.340 0.031 0.000 0.295 19 R C -1.433 174.970 176.300 0.173 0.000 0.963 19 R CA -0.848 55.334 56.100 0.138 0.000 0.883 19 R CB 2.240 32.604 30.300 0.107 0.000 1.171 19 R HN 0.305 nan 8.270 nan 0.000 0.450 20 V N 1.739 121.783 119.914 0.217 0.000 2.378 20 V HA 0.403 4.542 4.120 0.031 0.000 0.288 20 V C 0.335 176.585 176.094 0.259 0.000 1.016 20 V CA -0.721 61.734 62.300 0.260 0.000 0.840 20 V CB 1.763 33.802 31.823 0.360 0.000 0.994 20 V HN 0.977 nan 8.190 nan 0.000 0.431 21 G N 4.236 113.153 108.800 0.195 0.000 2.663 21 G HA2 0.437 4.416 3.960 0.031 0.000 0.320 21 G HA3 0.437 4.416 3.960 0.031 0.000 0.320 21 G C -0.676 174.502 174.900 0.465 0.000 0.937 21 G CA -0.166 45.081 45.100 0.245 0.000 1.332 21 G HN 0.459 nan 8.290 nan 0.000 0.461 22 F N 2.335 122.474 119.950 0.315 0.000 2.382 22 F HA 0.532 5.077 4.527 0.030 0.000 0.331 22 F C 0.205 176.071 175.800 0.110 0.000 1.121 22 F CA 0.010 58.141 58.000 0.217 0.000 1.183 22 F CB 1.804 40.898 39.000 0.156 0.000 1.207 22 F HN 0.171 nan 8.300 nan 0.000 0.555 23 V N 3.149 123.096 119.914 0.055 0.000 2.498 23 V HA 0.517 4.656 4.120 0.031 0.000 0.283 23 V C -0.082 176.039 176.094 0.045 0.000 1.015 23 V CA -0.046 62.242 62.300 -0.019 0.000 0.867 23 V CB 1.107 32.854 31.823 -0.127 0.000 1.025 23 V HN 1.004 nan 8.190 nan 0.000 0.441 24 G N 4.324 113.204 108.800 0.133 0.000 2.186 24 G HA2 -0.108 3.870 3.960 0.031 0.000 0.130 24 G HA3 -0.108 3.870 3.960 0.031 0.000 0.130 24 G C -0.811 174.203 174.900 0.190 0.000 1.031 24 G CA -0.210 44.954 45.100 0.107 0.000 0.697 24 G HN 0.735 nan 8.290 nan 0.000 0.494 25 L N 1.586 122.906 121.223 0.162 0.000 2.262 25 L HA 0.698 5.057 4.340 0.031 0.000 0.288 25 L C -0.225 176.586 176.870 -0.098 0.000 1.035 25 L CA -1.364 53.448 54.840 -0.047 0.000 0.820 25 L CB 1.088 42.946 42.059 -0.334 0.000 1.204 25 L HN 0.238 nan 8.230 nan 0.000 0.424 26 N N 3.830 122.471 118.700 -0.098 0.000 2.399 26 N HA 0.406 5.164 4.740 0.031 0.000 0.295 26 N C -0.230 175.188 175.510 -0.154 0.000 1.048 26 N CA -0.103 52.886 53.050 -0.102 0.000 0.886 26 N CB 2.171 40.625 38.487 -0.055 0.000 1.185 26 N HN 0.674 nan 8.380 nan 0.000 0.487 27 A N 2.383 125.108 122.820 -0.158 0.000 2.648 27 A HA 0.537 4.876 4.320 0.031 0.000 0.269 27 A C 0.848 178.351 177.584 -0.134 0.000 1.392 27 A CA 0.574 52.497 52.037 -0.189 0.000 1.019 27 A CB -0.684 18.207 19.000 -0.181 0.000 1.009 27 A HN 0.826 nan 8.150 nan 0.000 0.565 28 A N -1.462 121.293 122.820 -0.108 0.000 1.475 28 A HA 0.296 4.635 4.320 0.031 0.000 0.201 28 A C 0.845 178.394 177.584 -0.058 0.000 1.981 28 A CA 0.100 52.091 52.037 -0.077 0.000 1.612 28 A CB 0.319 19.282 19.000 -0.061 0.000 1.532 28 A HN 0.191 nan 8.150 nan 0.000 0.294 29 K N -0.957 119.418 120.400 -0.043 0.000 2.209 29 K HA 0.620 4.959 4.320 0.031 0.000 0.252 29 K C 1.133 177.743 176.600 0.016 0.000 1.062 29 K CA 0.255 56.535 56.287 -0.011 0.000 1.003 29 K CB 0.308 32.809 32.500 0.002 0.000 1.495 29 K HN 1.181 nan 8.250 nan 0.000 0.641 30 G N 1.066 109.906 108.800 0.067 0.000 2.561 30 G HA2 -0.313 3.666 3.960 0.031 0.000 0.289 30 G HA3 -0.313 3.666 3.960 0.031 0.000 0.289 30 G C 0.407 175.452 174.900 0.242 0.000 1.169 30 G CA 0.621 45.805 45.100 0.140 0.000 0.980 30 G HN 0.621 nan 8.290 nan 0.000 0.550 31 W N -0.195 121.104 121.300 -0.001 0.000 3.184 31 W HA 0.416 5.092 4.660 0.028 0.000 0.182 31 W C 2.316 178.827 176.519 -0.014 0.000 0.992 31 W CA 1.301 58.650 57.345 0.007 0.000 1.342 31 W CB -0.577 28.904 29.460 0.035 0.000 0.673 31 W HN 1.039 nan 8.180 nan 0.000 0.830 32 A N 1.580 124.463 122.820 0.106 0.000 1.908 32 A HA -0.232 4.107 4.320 0.031 0.000 0.218 32 A C 1.720 179.265 177.584 -0.066 0.000 1.181 32 A CA 2.160 54.180 52.037 -0.029 0.000 0.627 32 A CB -0.945 18.067 19.000 0.021 0.000 0.818 32 A HN 0.202 nan 8.150 nan 0.000 0.445 33 I N 0.422 120.928 120.570 -0.107 0.000 2.286 33 I HA -0.201 3.988 4.170 0.031 0.000 0.248 33 I C 1.975 178.026 176.117 -0.109 0.000 1.115 33 I CA 1.943 63.161 61.300 -0.136 0.000 1.392 33 I CB -0.168 37.726 38.000 -0.176 0.000 1.065 33 I HN 0.485 nan 8.210 nan 0.000 0.418 34 K N -1.144 119.132 120.400 -0.207 0.000 2.437 34 K HA 0.184 4.523 4.320 0.031 0.000 0.198 34 K C 0.841 177.250 176.600 -0.319 0.000 1.024 34 K CA 0.918 57.042 56.287 -0.270 0.000 1.148 34 K CB -0.153 32.130 32.500 -0.362 0.000 0.860 34 K HN 0.467 nan 8.250 nan 0.000 0.515 35 T N -3.845 110.586 114.554 -0.205 0.000 3.601 35 T HA 0.027 4.396 4.350 0.031 0.000 0.242 35 T C 1.616 176.374 174.700 0.097 0.000 0.958 35 T CA -0.368 61.682 62.100 -0.083 0.000 1.120 35 T CB -0.523 68.290 68.868 -0.091 0.000 1.154 35 T HN 0.152 nan 8.240 nan 0.000 0.375 36 H N -0.317 118.759 119.070 0.011 0.000 2.319 36 H HA -0.037 4.537 4.556 0.030 0.000 0.299 36 H C 2.177 177.426 175.328 -0.130 0.000 1.092 36 H CA 1.990 58.043 56.048 0.009 0.000 1.302 36 H CB -0.136 29.755 29.762 0.215 0.000 1.373 36 H HN 0.324 nan 8.280 nan 0.000 0.497 37 Y N 1.729 121.984 120.300 -0.076 0.000 2.114 37 Y HA -0.092 4.475 4.550 0.030 0.000 0.284 37 Y C -0.843 174.972 175.900 -0.142 0.000 1.143 37 Y CA 0.876 58.880 58.100 -0.161 0.000 1.135 37 Y CB -0.940 37.416 38.460 -0.172 0.000 0.980 37 Y HN 0.104 nan 8.280 nan 0.000 0.499 38 P HA -0.017 nan 4.420 nan 0.000 0.250 38 P C 0.044 177.244 177.300 -0.168 0.000 1.239 38 P CA 1.480 64.492 63.100 -0.146 0.000 0.756 38 P CB -0.149 31.503 31.700 -0.080 0.000 1.013 39 A N -1.318 121.383 122.820 -0.199 0.000 2.026 39 A HA 0.167 4.505 4.320 0.031 0.000 0.198 39 A C 1.750 179.209 177.584 -0.208 0.000 1.390 39 A CA 0.115 52.071 52.037 -0.134 0.000 0.915 39 A CB -0.606 18.294 19.000 -0.166 0.000 0.974 39 A HN 0.043 nan 8.150 nan 0.000 0.477 40 I N 0.128 120.476 120.570 -0.370 0.000 2.830 40 I HA -0.143 4.046 4.170 0.031 0.000 0.263 40 I C 1.944 177.950 176.117 -0.185 0.000 1.230 40 I CA 0.467 61.603 61.300 -0.274 0.000 1.480 40 I CB -0.108 37.726 38.000 -0.276 0.000 1.095 40 I HN 0.221 nan 8.210 nan 0.000 0.455 41 L N 0.298 121.354 121.223 -0.278 0.000 1.993 41 L HA -0.162 4.197 4.340 0.031 0.000 0.206 41 L C 2.375 179.184 176.870 -0.102 0.000 1.074 41 L CA 1.794 56.496 54.840 -0.230 0.000 0.746 41 L CB -0.924 40.952 42.059 -0.305 0.000 0.896 41 L HN 0.198 nan 8.230 nan 0.000 0.435 42 Q N -0.411 119.337 119.800 -0.086 0.000 2.576 42 Q HA -0.065 4.294 4.340 0.031 0.000 0.218 42 Q C 0.088 176.130 176.000 0.070 0.000 0.983 42 Q CA 0.646 56.431 55.803 -0.030 0.000 0.920 42 Q CB -0.103 28.574 28.738 -0.102 0.000 0.973 42 Q HN 0.437 nan 8.270 nan 0.000 0.528 43 L N -0.325 120.950 121.223 0.087 0.000 3.025 43 L HA 0.175 4.533 4.340 0.031 0.000 0.307 43 L C 0.932 177.887 176.870 0.141 0.000 1.303 43 L CA -0.211 54.724 54.840 0.159 0.000 0.817 43 L CB 0.703 42.925 42.059 0.271 0.000 1.227 43 L HN 0.023 nan 8.230 nan 0.000 0.571 44 S N -1.835 113.904 115.700 0.065 0.000 2.481 44 S HA -0.115 4.374 4.470 0.031 0.000 0.231 44 S C 1.776 176.402 174.600 0.043 0.000 0.996 44 S CA 0.760 58.989 58.200 0.049 0.000 0.942 44 S CB -0.139 63.065 63.200 0.006 0.000 0.768 44 S HN 0.543 nan 8.310 nan 0.000 0.520 45 S N 0.139 115.858 115.700 0.032 0.000 2.650 45 S HA 0.230 4.719 4.470 0.031 0.000 0.219 45 S C 1.150 175.733 174.600 -0.028 0.000 0.960 45 S CA -0.098 58.101 58.200 -0.002 0.000 0.925 45 S CB -0.141 63.054 63.200 -0.009 0.000 0.775 45 S HN 0.638 nan 8.310 nan 0.000 0.525 46 Q N -1.052 118.739 119.800 -0.015 0.000 2.286 46 Q HA 0.431 4.790 4.340 0.031 0.000 0.243 46 Q C -0.890 174.877 176.000 -0.388 0.000 0.752 46 Q CA 0.124 55.840 55.803 -0.145 0.000 0.950 46 Q CB 0.854 29.520 28.738 -0.119 0.000 1.253 46 Q HN 0.548 nan 8.270 nan 0.000 0.492 47 F N 0.563 120.558 119.950 0.075 0.000 2.551 47 F HA 0.622 5.168 4.527 0.032 0.000 0.316 47 F C -0.502 175.326 175.800 0.047 0.000 1.089 47 F CA -0.913 57.126 58.000 0.065 0.000 0.915 47 F CB 2.184 41.229 39.000 0.075 0.000 1.186 47 F HN -0.255 nan 8.300 nan 0.000 0.456 48 Q N 2.685 122.632 119.800 0.245 0.000 2.263 48 Q HA 0.503 4.861 4.340 0.031 0.000 0.262 48 Q C -1.252 174.856 176.000 0.180 0.000 0.984 48 Q CA -0.293 55.608 55.803 0.163 0.000 0.813 48 Q CB 1.725 30.529 28.738 0.110 0.000 1.299 48 Q HN 0.598 nan 8.270 nan 0.000 0.428 49 I N 3.267 123.938 120.570 0.169 0.000 2.556 49 I HA 0.104 4.293 4.170 0.031 0.000 0.284 49 I C 0.525 176.754 176.117 0.186 0.000 1.114 49 I CA 0.337 61.756 61.300 0.198 0.000 1.418 49 I CB 1.050 39.157 38.000 0.178 0.000 1.394 49 I HN 0.756 nan 8.210 nan 0.000 0.552 50 T N 4.204 118.884 114.554 0.210 0.000 3.114 50 T HA 0.272 4.640 4.350 0.031 0.000 0.240 50 T C 0.536 175.406 174.700 0.282 0.000 0.983 50 T CA 0.180 62.404 62.100 0.207 0.000 1.151 50 T CB 0.435 69.405 68.868 0.169 0.000 0.974 50 T HN 0.691 nan 8.240 nan 0.000 0.442 51 A N 0.764 123.761 122.820 0.295 0.000 2.313 51 A HA 0.849 5.188 4.320 0.031 0.000 0.323 51 A C -1.709 176.128 177.584 0.422 0.000 1.133 51 A CA -0.515 51.756 52.037 0.391 0.000 0.847 51 A CB 1.222 20.215 19.000 -0.011 0.000 1.308 51 A HN 0.284 nan 8.150 nan 0.000 0.475 52 L N 0.629 122.129 121.223 0.463 0.000 2.752 52 L HA 0.437 4.796 4.340 0.031 0.000 0.257 52 L C -1.819 175.185 176.870 0.223 0.000 0.968 52 L CA -0.147 54.867 54.840 0.292 0.000 0.953 52 L CB 1.178 43.367 42.059 0.216 0.000 1.286 52 L HN 0.744 nan 8.230 nan 0.000 0.443 53 Y N 3.389 123.559 120.300 -0.217 0.000 2.487 53 Y HA 0.890 5.459 4.550 0.031 0.000 0.337 53 Y C -0.348 175.431 175.900 -0.202 0.000 1.076 53 Y CA -0.292 57.636 58.100 -0.285 0.000 1.115 53 Y CB 2.071 40.074 38.460 -0.761 0.000 1.235 53 Y HN 0.656 nan 8.280 nan 0.000 0.468 54 S N 3.993 119.180 115.700 -0.854 0.000 2.636 54 S HA 0.294 4.783 4.470 0.031 0.000 0.268 54 S C -2.315 171.849 174.600 -0.726 0.000 1.159 54 S CA -0.886 56.919 58.200 -0.659 0.000 0.815 54 S CB 1.530 64.561 63.200 -0.283 0.000 1.130 54 S HN 0.507 nan 8.310 nan 0.000 0.471 55 P HA -0.060 nan 4.420 nan 0.000 0.211 55 P C -0.445 176.744 177.300 -0.185 0.000 1.181 55 P CA 1.387 64.328 63.100 -0.265 0.000 0.929 55 P CB 0.102 31.708 31.700 -0.157 0.000 0.789 56 K N -0.605 119.715 120.400 -0.134 0.000 2.213 56 K HA 0.255 4.594 4.320 0.031 0.000 0.270 56 K C 0.986 177.545 176.600 -0.068 0.000 1.002 56 K CA -0.332 55.909 56.287 -0.077 0.000 0.868 56 K CB 0.861 33.329 32.500 -0.054 0.000 1.093 56 K HN -0.034 nan 8.250 nan 0.000 0.454 57 I N 3.112 123.664 120.570 -0.030 0.000 2.700 57 I HA -0.279 3.909 4.170 0.031 0.000 0.261 57 I C 1.086 177.196 176.117 -0.012 0.000 1.219 57 I CA 1.439 62.736 61.300 -0.005 0.000 1.463 57 I CB 0.160 38.174 38.000 0.023 0.000 1.092 57 I HN 0.717 nan 8.210 nan 0.000 0.452 58 E N 0.091 120.278 120.200 -0.021 0.000 2.028 58 E HA -0.238 4.131 4.350 0.031 0.000 0.191 58 E C 2.019 178.602 176.600 -0.027 0.000 0.988 58 E CA 1.985 58.372 56.400 -0.021 0.000 0.799 58 E CB -0.636 29.051 29.700 -0.023 0.000 0.755 58 E HN 0.544 nan 8.360 nan 0.000 0.447 59 T N -0.486 114.045 114.554 -0.039 0.000 2.849 59 T HA -0.163 4.205 4.350 0.031 0.000 0.270 59 T C 2.106 176.780 174.700 -0.043 0.000 1.066 59 T CA 1.409 63.480 62.100 -0.047 0.000 1.130 59 T CB -0.350 68.481 68.868 -0.061 0.000 0.864 59 T HN -0.031 nan 8.240 nan 0.000 0.481 60 S N 1.963 117.643 115.700 -0.032 0.000 2.363 60 S HA -0.001 4.487 4.470 0.031 0.000 0.218 60 S C 1.961 176.560 174.600 -0.002 0.000 1.035 60 S CA 1.681 59.877 58.200 -0.007 0.000 1.043 60 S CB -0.541 62.675 63.200 0.028 0.000 0.986 60 S HN 0.599 nan 8.310 nan 0.000 0.423 61 I N 1.813 122.383 120.570 0.001 0.000 2.454 61 I HA -0.143 4.046 4.170 0.031 0.000 0.254 61 I C 2.481 178.588 176.117 -0.017 0.000 1.156 61 I CA 0.835 62.134 61.300 -0.002 0.000 1.433 61 I CB -0.480 37.519 38.000 -0.003 0.000 1.082 61 I HN 0.240 nan 8.210 nan 0.000 0.432 62 A N 0.523 123.328 122.820 -0.026 0.000 2.019 62 A HA -0.145 4.193 4.320 0.031 0.000 0.219 62 A C 2.349 179.902 177.584 -0.052 0.000 1.164 62 A CA 2.182 54.198 52.037 -0.036 0.000 0.644 62 A CB -0.744 18.233 19.000 -0.038 0.000 0.805 62 A HN 0.400 nan 8.150 nan 0.000 0.449 63 T N -0.521 113.998 114.554 -0.058 0.000 3.031 63 T HA 0.164 4.533 4.350 0.031 0.000 0.254 63 T C 1.712 176.361 174.700 -0.085 0.000 1.060 63 T CA 0.654 62.699 62.100 -0.092 0.000 1.135 63 T CB -0.194 68.611 68.868 -0.106 0.000 0.896 63 T HN 0.388 nan 8.240 nan 0.000 0.472 64 I N 1.143 121.689 120.570 -0.040 0.000 2.286 64 I HA -0.198 3.991 4.170 0.031 0.000 0.248 64 I C 2.650 178.758 176.117 -0.015 0.000 1.115 64 I CA 1.345 62.637 61.300 -0.013 0.000 1.392 64 I CB -0.229 37.782 38.000 0.018 0.000 1.065 64 I HN 0.306 nan 8.210 nan 0.000 0.418 65 Q N 0.651 120.437 119.800 -0.023 0.000 1.911 65 Q HA -0.209 4.149 4.340 0.031 0.000 0.202 65 Q C 2.116 178.099 176.000 -0.028 0.000 0.976 65 Q CA 1.222 57.014 55.803 -0.019 0.000 0.845 65 Q CB -0.054 28.673 28.738 -0.019 0.000 0.903 65 Q HN 0.131 nan 8.270 nan 0.000 0.437 66 R N 0.597 121.071 120.500 -0.043 0.000 2.344 66 R HA -0.227 4.132 4.340 0.031 0.000 0.216 66 R C 0.222 176.492 176.300 -0.049 0.000 1.089 66 R CA 2.194 58.262 56.100 -0.053 0.000 0.804 66 R CB -1.642 28.610 30.300 -0.079 0.000 0.929 66 R HN 0.327 nan 8.270 nan 0.000 0.393 67 L N 1.784 122.955 121.223 -0.087 0.000 2.485 67 L HA 0.213 4.572 4.340 0.031 0.000 0.279 67 L C -0.146 176.733 176.870 0.014 0.000 1.124 67 L CA -0.133 54.678 54.840 -0.049 0.000 0.888 67 L CB 0.240 42.166 42.059 -0.222 0.000 1.217 67 L HN 0.133 nan 8.230 nan 0.000 0.464 68 K N 6.043 126.467 120.400 0.040 0.000 2.315 68 K HA 0.198 4.537 4.320 0.031 0.000 0.281 68 K C -0.593 176.046 176.600 0.064 0.000 1.086 68 K CA 0.350 56.661 56.287 0.039 0.000 1.042 68 K CB 0.138 32.657 32.500 0.031 0.000 0.949 68 K HN 0.621 nan 8.250 nan 0.000 0.450 69 L N 3.072 124.330 121.223 0.058 0.000 2.387 69 L HA 0.110 4.469 4.340 0.031 0.000 0.259 69 L C 1.133 178.040 176.870 0.061 0.000 1.050 69 L CA -0.433 54.452 54.840 0.075 0.000 0.922 69 L CB 1.197 43.309 42.059 0.088 0.000 1.280 69 L HN 0.562 nan 8.230 nan 0.000 0.449 70 S N 1.062 116.793 115.700 0.052 0.000 2.389 70 S HA -0.198 4.291 4.470 0.031 0.000 0.231 70 S C 1.297 175.930 174.600 0.055 0.000 1.052 70 S CA 1.819 60.045 58.200 0.045 0.000 1.053 70 S CB -0.196 63.027 63.200 0.038 0.000 0.886 70 S HN 0.703 nan 8.310 nan 0.000 0.456 71 N N 1.464 120.206 118.700 0.069 0.000 2.268 71 N HA 0.325 5.083 4.740 0.031 0.000 0.204 71 N C -0.137 175.440 175.510 0.111 0.000 1.124 71 N CA 0.228 53.329 53.050 0.084 0.000 0.838 71 N CB 0.024 38.564 38.487 0.087 0.000 0.994 71 N HN 0.384 nan 8.380 nan 0.000 0.489 72 A N 0.732 123.615 122.820 0.105 0.000 2.354 72 A HA 0.457 4.796 4.320 0.031 0.000 0.281 72 A C 0.035 177.697 177.584 0.130 0.000 1.174 72 A CA -0.028 52.087 52.037 0.130 0.000 0.828 72 A CB 0.107 19.169 19.000 0.103 0.000 1.099 72 A HN 0.048 nan 8.150 nan 0.000 0.516 73 T N 2.703 117.376 114.554 0.199 0.000 2.809 73 T HA 0.550 4.919 4.350 0.031 0.000 0.296 73 T C 0.278 175.125 174.700 0.246 0.000 1.015 73 T CA 0.056 62.252 62.100 0.159 0.000 0.954 73 T CB 1.253 70.202 68.868 0.134 0.000 0.950 73 T HN 0.981 nan 8.240 nan 0.000 0.450 74 A N 3.507 126.400 122.820 0.122 0.000 2.440 74 A HA 0.652 4.991 4.320 0.031 0.000 0.251 74 A C -0.575 177.079 177.584 0.115 0.000 1.089 74 A CA -0.124 52.018 52.037 0.176 0.000 0.779 74 A CB -0.176 18.874 19.000 0.083 0.000 1.022 74 A HN 0.697 nan 8.150 nan 0.000 0.492 75 F N 2.735 122.786 119.950 0.168 0.000 2.480 75 F HA 0.485 5.031 4.527 0.031 0.000 0.329 75 F C -1.584 174.353 175.800 0.229 0.000 1.091 75 F CA -1.649 56.467 58.000 0.193 0.000 0.972 75 F CB 2.015 41.177 39.000 0.269 0.000 1.150 75 F HN 0.409 nan 8.300 nan 0.000 0.467 76 P HA 0.041 nan 4.420 nan 0.000 0.209 76 P C 0.282 177.748 177.300 0.277 0.000 1.196 76 P CA 0.896 64.118 63.100 0.203 0.000 0.906 76 P CB -0.164 31.584 31.700 0.080 0.000 0.754 77 T N -2.296 112.319 114.554 0.103 0.000 2.810 77 T HA 0.236 4.605 4.350 0.031 0.000 0.277 77 T C 0.942 175.360 174.700 -0.471 0.000 0.973 77 T CA -0.590 61.492 62.100 -0.029 0.000 0.949 77 T CB 0.163 68.981 68.868 -0.083 0.000 1.075 77 T HN -0.117 nan 8.240 nan 0.000 0.537 78 L N -0.180 120.733 121.223 -0.517 0.000 2.341 78 L HA 0.277 4.636 4.340 0.031 0.000 0.214 78 L C 2.443 179.010 176.870 -0.505 0.000 1.115 78 L CA 1.452 55.885 54.840 -0.679 0.000 0.820 78 L CB -1.041 40.900 42.059 -0.196 0.000 0.944 78 L HN 0.938 nan 8.230 nan 0.000 0.452 79 E N -0.694 119.118 120.200 -0.646 0.000 2.006 79 E HA -0.218 4.151 4.350 0.031 0.000 0.192 79 E C 2.285 178.619 176.600 -0.443 0.000 0.993 79 E CA 1.597 57.418 56.400 -0.965 0.000 0.808 79 E CB -0.123 29.108 29.700 -0.782 0.000 0.764 79 E HN 0.636 nan 8.360 nan 0.000 0.449 80 S N 0.181 115.758 115.700 -0.204 0.000 2.365 80 S HA -0.250 4.239 4.470 0.031 0.000 0.225 80 S C 1.949 176.581 174.600 0.055 0.000 1.039 80 S CA 1.277 59.479 58.200 0.004 0.000 1.033 80 S CB -0.838 62.445 63.200 0.139 0.000 0.887 80 S HN 0.428 nan 8.310 nan 0.000 0.447 81 F N 3.387 123.243 119.950 -0.156 0.000 1.997 81 F HA -0.001 4.545 4.527 0.031 0.000 0.296 81 F C 2.636 178.225 175.800 -0.353 0.000 1.160 81 F CA 1.665 59.393 58.000 -0.453 0.000 1.176 81 F CB -1.236 37.450 39.000 -0.524 0.000 0.964 81 F HN 0.286 nan 8.300 nan 0.000 0.484 82 A N -1.279 121.335 122.820 -0.342 0.000 2.139 82 A HA -0.179 4.160 4.320 0.031 0.000 0.221 82 A C 2.219 179.654 177.584 -0.248 0.000 1.159 82 A CA 1.928 53.768 52.037 -0.328 0.000 0.662 82 A CB -1.088 17.956 19.000 0.074 0.000 0.796 82 A HN 0.498 nan 8.150 nan 0.000 0.463 83 S N -0.617 114.959 115.700 -0.206 0.000 2.512 83 S HA 0.116 4.605 4.470 0.031 0.000 0.216 83 S C 0.926 175.461 174.600 -0.108 0.000 1.006 83 S CA 0.537 58.673 58.200 -0.107 0.000 0.915 83 S CB -0.466 62.701 63.200 -0.056 0.000 0.824 83 S HN 0.737 nan 8.310 nan 0.000 0.497 84 S N 1.168 116.769 115.700 -0.165 0.000 2.533 84 S HA 0.204 4.693 4.470 0.031 0.000 0.282 84 S C 0.502 175.051 174.600 -0.086 0.000 1.304 84 S CA -0.164 57.998 58.200 -0.064 0.000 1.063 84 S CB 1.225 64.425 63.200 0.000 0.000 0.881 84 S HN 0.154 nan 8.310 nan 0.000 0.493 85 S N 2.533 118.224 115.700 -0.015 0.000 2.859 85 S HA 0.114 4.603 4.470 0.031 0.000 0.245 85 S C 1.291 175.898 174.600 0.012 0.000 1.008 85 S CA 0.171 58.365 58.200 -0.011 0.000 1.089 85 S CB -1.132 62.072 63.200 0.007 0.000 0.798 85 S HN 0.974 nan 8.310 nan 0.000 0.477 86 T N -1.220 113.340 114.554 0.010 0.000 3.129 86 T HA 0.455 4.824 4.350 0.031 0.000 0.267 86 T C 0.190 174.901 174.700 0.018 0.000 1.018 86 T CA -0.342 61.786 62.100 0.047 0.000 0.903 86 T CB -0.269 68.674 68.868 0.124 0.000 1.067 86 T HN 0.307 nan 8.240 nan 0.000 0.549 87 I N 1.230 121.774 120.570 -0.043 0.000 2.465 87 I HA 0.422 4.611 4.170 0.031 0.000 0.291 87 I C 0.105 176.223 176.117 0.001 0.000 1.014 87 I CA -0.886 60.385 61.300 -0.050 0.000 1.093 87 I CB 2.191 40.069 38.000 -0.203 0.000 1.267 87 I HN -0.067 nan 8.210 nan 0.000 0.431 88 D N 4.496 124.935 120.400 0.064 0.000 2.269 88 D HA 0.124 4.783 4.640 0.031 0.000 0.220 88 D C 0.302 176.703 176.300 0.169 0.000 0.962 88 D CA 1.238 55.310 54.000 0.119 0.000 0.884 88 D CB 0.643 41.520 40.800 0.129 0.000 1.023 88 D HN 0.386 nan 8.370 nan 0.000 0.484 89 M N 1.096 120.794 119.600 0.163 0.000 2.395 89 M HA 0.388 4.887 4.480 0.031 0.000 0.307 89 M C -1.673 174.705 176.300 0.131 0.000 1.091 89 M CA -0.503 54.910 55.300 0.189 0.000 0.919 89 M CB 2.277 34.993 32.600 0.193 0.000 1.662 89 M HN -0.264 nan 8.290 nan 0.000 0.440 90 I N 4.606 125.241 120.570 0.107 0.000 2.392 90 I HA 0.506 4.695 4.170 0.031 0.000 0.295 90 I C -0.842 175.309 176.117 0.057 0.000 0.985 90 I CA -1.028 60.325 61.300 0.089 0.000 1.221 90 I CB 1.757 39.804 38.000 0.078 0.000 1.366 90 I HN 0.378 nan 8.210 nan 0.000 0.467 91 V N 6.657 126.509 119.914 -0.104 0.000 2.487 91 V HA 0.401 4.539 4.120 0.031 0.000 0.298 91 V C -0.210 175.635 176.094 -0.416 0.000 1.028 91 V CA -0.571 61.541 62.300 -0.312 0.000 0.860 91 V CB 2.074 33.496 31.823 -0.667 0.000 0.991 91 V HN 0.402 nan 8.190 nan 0.000 0.427 92 I N 4.343 124.767 120.570 -0.244 0.000 2.330 92 I HA 0.482 4.670 4.170 0.031 0.000 0.286 92 I C 0.803 176.795 176.117 -0.207 0.000 1.025 92 I CA -0.216 60.947 61.300 -0.228 0.000 1.197 92 I CB 0.953 38.811 38.000 -0.237 0.000 1.358 92 I HN 0.718 nan 8.210 nan 0.000 0.467 93 A N 7.352 130.073 122.820 -0.164 0.000 2.564 93 A HA 0.365 4.704 4.320 0.031 0.000 0.279 93 A C 0.852 178.457 177.584 0.035 0.000 1.232 93 A CA -0.306 51.695 52.037 -0.060 0.000 0.950 93 A CB -0.028 18.926 19.000 -0.076 0.000 1.138 93 A HN 0.678 nan 8.150 nan 0.000 0.526 94 I N -3.358 117.226 120.570 0.023 0.000 3.468 94 I HA 0.278 4.467 4.170 0.031 0.000 0.276 94 I C -0.067 176.131 176.117 0.134 0.000 1.182 94 I CA -0.764 60.570 61.300 0.057 0.000 0.881 94 I CB 0.128 38.138 38.000 0.016 0.000 1.609 94 I HN 0.132 nan 8.210 nan 0.000 0.780 95 Q N 0.674 120.519 119.800 0.075 0.000 2.313 95 Q HA 0.132 4.490 4.340 0.031 0.000 0.266 95 Q C 1.183 177.222 176.000 0.064 0.000 0.989 95 Q CA -0.449 55.376 55.803 0.037 0.000 0.890 95 Q CB 1.745 30.393 28.738 -0.150 0.000 1.200 95 Q HN 0.554 nan 8.270 nan 0.000 0.396 96 V N 2.470 122.324 119.914 -0.099 0.000 2.313 96 V HA -0.375 3.764 4.120 0.031 0.000 0.253 96 V C 1.967 177.906 176.094 -0.258 0.000 1.070 96 V CA 2.370 64.362 62.300 -0.514 0.000 1.057 96 V CB -0.958 30.610 31.823 -0.425 0.000 0.653 96 V HN 0.982 nan 8.190 nan 0.000 0.450 97 A N -0.900 121.850 122.820 -0.117 0.000 2.234 97 A HA -0.124 4.215 4.320 0.031 0.000 0.216 97 A C 2.176 179.751 177.584 -0.014 0.000 1.167 97 A CA 1.909 53.903 52.037 -0.073 0.000 0.698 97 A CB -0.349 18.603 19.000 -0.080 0.000 0.779 97 A HN 0.561 nan 8.150 nan 0.000 0.475 98 S N -2.226 113.502 115.700 0.047 0.000 2.666 98 S HA 0.150 4.639 4.470 0.031 0.000 0.239 98 S C 1.172 175.884 174.600 0.188 0.000 1.031 98 S CA -0.359 57.896 58.200 0.092 0.000 1.015 98 S CB -0.283 62.941 63.200 0.040 0.000 0.981 98 S HN 0.755 nan 8.310 nan 0.000 0.547 99 H N 0.412 119.504 119.070 0.036 0.000 2.254 99 H HA -0.209 4.365 4.556 0.031 0.000 0.294 99 H C 1.996 177.374 175.328 0.082 0.000 1.071 99 H CA 2.245 58.325 56.048 0.054 0.000 1.228 99 H CB -0.292 29.503 29.762 0.054 0.000 1.358 99 H HN 0.419 nan 8.280 nan 0.000 0.495 100 Y N 1.788 122.167 120.300 0.131 0.000 2.053 100 Y HA -0.281 4.287 4.550 0.031 0.000 0.277 100 Y C 2.474 178.399 175.900 0.040 0.000 1.159 100 Y CA 1.998 60.133 58.100 0.058 0.000 1.125 100 Y CB -0.301 38.170 38.460 0.019 0.000 0.969 100 Y HN 0.227 nan 8.280 nan 0.000 0.492 101 E N -1.015 119.299 120.200 0.190 0.000 2.267 101 E HA -0.180 4.188 4.350 0.031 0.000 0.197 101 E C 2.036 178.647 176.600 0.018 0.000 0.998 101 E CA 1.267 57.718 56.400 0.085 0.000 0.830 101 E CB -0.077 29.698 29.700 0.125 0.000 0.751 101 E HN 0.388 nan 8.360 nan 0.000 0.491 102 V N -0.232 119.701 119.914 0.033 0.000 2.403 102 V HA -0.135 4.004 4.120 0.031 0.000 0.239 102 V C 2.180 178.282 176.094 0.013 0.000 1.041 102 V CA 0.674 63.001 62.300 0.045 0.000 1.051 102 V CB -0.137 31.721 31.823 0.058 0.000 0.704 102 V HN 0.068 nan 8.190 nan 0.000 0.472 103 V N 0.165 120.067 119.914 -0.020 0.000 2.255 103 V HA -0.325 3.814 4.120 0.031 0.000 0.247 103 V C 2.654 178.692 176.094 -0.092 0.000 1.051 103 V CA 2.153 64.431 62.300 -0.037 0.000 1.018 103 V CB -0.660 31.140 31.823 -0.037 0.000 0.641 103 V HN 0.393 nan 8.190 nan 0.000 0.445 104 M N -0.625 118.853 119.600 -0.203 0.000 2.088 104 M HA -0.163 4.336 4.480 0.031 0.000 0.256 104 M C 0.303 176.472 176.300 -0.218 0.000 1.071 104 M CA 2.444 57.582 55.300 -0.271 0.000 1.097 104 M CB -2.768 29.531 32.600 -0.501 0.000 1.315 104 M HN 0.302 nan 8.290 nan 0.000 0.406 105 P HA -0.092 nan 4.420 nan 0.000 0.216 105 P C 2.013 179.176 177.300 -0.229 0.000 1.153 105 P CA 0.937 63.886 63.100 -0.252 0.000 0.848 105 P CB -0.200 31.453 31.700 -0.078 0.000 0.787 106 L N -0.572 120.670 121.223 0.031 0.000 1.956 106 L HA -0.187 4.172 4.340 0.031 0.000 0.216 106 L C 2.198 179.097 176.870 0.048 0.000 1.073 106 L CA 1.687 56.628 54.840 0.169 0.000 0.762 106 L CB -1.123 41.027 42.059 0.152 0.000 0.889 106 L HN -0.096 nan 8.230 nan 0.000 0.433 107 L N 0.210 121.416 121.223 -0.027 0.000 2.123 107 L HA -0.318 4.041 4.340 0.031 0.000 0.217 107 L C 2.534 179.351 176.870 -0.088 0.000 1.081 107 L CA 2.260 57.065 54.840 -0.058 0.000 0.772 107 L CB -1.171 40.837 42.059 -0.086 0.000 0.890 107 L HN 0.517 nan 8.230 nan 0.000 0.437 108 E N -0.319 119.779 120.200 -0.170 0.000 2.015 108 E HA -0.204 4.165 4.350 0.031 0.000 0.191 108 E C 2.165 178.673 176.600 -0.153 0.000 0.991 108 E CA 1.535 57.800 56.400 -0.226 0.000 0.802 108 E CB -0.641 28.826 29.700 -0.389 0.000 0.759 108 E HN 0.489 nan 8.360 nan 0.000 0.447 109 F N 1.128 121.050 119.950 -0.047 0.000 2.184 109 F HA -0.259 4.287 4.527 0.031 0.000 0.301 109 F C 2.481 178.244 175.800 -0.062 0.000 1.076 109 F CA 1.121 59.092 58.000 -0.048 0.000 1.295 109 F CB -0.479 38.493 39.000 -0.046 0.000 1.026 109 F HN 0.119 nan 8.300 nan 0.000 0.494 110 S N -0.044 115.714 115.700 0.096 0.000 2.537 110 S HA -0.163 4.326 4.470 0.031 0.000 0.240 110 S C 1.597 176.193 174.600 -0.006 0.000 0.981 110 S CA 0.674 58.882 58.200 0.013 0.000 0.948 110 S CB -0.535 62.653 63.200 -0.022 0.000 0.759 110 S HN 0.426 nan 8.310 nan 0.000 0.531 111 K N 1.412 121.814 120.400 0.004 0.000 2.283 111 K HA 0.003 4.342 4.320 0.031 0.000 0.202 111 K C 0.764 177.364 176.600 -0.001 0.000 1.048 111 K CA 1.292 57.575 56.287 -0.008 0.000 0.948 111 K CB -0.319 32.173 32.500 -0.013 0.000 0.742 111 K HN 0.666 nan 8.250 nan 0.000 0.458 112 N N 0.768 119.476 118.700 0.014 0.000 2.276 112 N HA -0.042 4.716 4.740 0.031 0.000 0.212 112 N C -0.104 175.401 175.510 -0.008 0.000 1.127 112 N CA -0.130 52.926 53.050 0.009 0.000 0.834 112 N CB 0.233 38.735 38.487 0.025 0.000 1.014 112 N HN -0.013 nan 8.380 nan 0.000 0.491 113 N N 0.848 119.535 118.700 -0.021 0.000 2.844 113 N HA 0.252 5.011 4.740 0.031 0.000 0.268 113 N C -2.300 173.194 175.510 -0.026 0.000 1.574 113 N CA -2.289 50.742 53.050 -0.033 0.000 0.838 113 N CB 0.884 39.330 38.487 -0.068 0.000 1.177 113 N HN -0.149 nan 8.380 nan 0.000 0.495 114 P HA -0.049 nan 4.420 nan 0.000 0.227 114 P C 0.107 177.400 177.300 -0.010 0.000 1.145 114 P CA 1.089 64.180 63.100 -0.015 0.000 0.769 114 P CB 0.032 31.727 31.700 -0.009 0.000 0.769 115 N N -0.979 117.719 118.700 -0.004 0.000 2.313 115 N HA 0.060 4.819 4.740 0.031 0.000 0.207 115 N C -0.071 175.447 175.510 0.014 0.000 1.141 115 N CA -0.486 52.571 53.050 0.013 0.000 0.830 115 N CB -0.091 38.412 38.487 0.026 0.000 1.008 115 N HN 0.036 nan 8.380 nan 0.000 0.481 116 L N 1.014 122.230 121.223 -0.012 0.000 2.380 116 L HA 0.143 4.502 4.340 0.031 0.000 0.273 116 L C 0.496 177.346 176.870 -0.034 0.000 1.138 116 L CA 0.896 55.726 54.840 -0.017 0.000 0.832 116 L CB 0.828 42.862 42.059 -0.042 0.000 1.124 116 L HN -0.091 nan 8.230 nan 0.000 0.454 117 K N 3.484 123.868 120.400 -0.027 0.000 2.588 117 K HA 0.239 4.577 4.320 0.031 0.000 0.216 117 K C -1.292 174.970 176.600 -0.564 0.000 1.382 117 K CA -0.196 55.955 56.287 -0.227 0.000 1.008 117 K CB 0.800 33.231 32.500 -0.115 0.000 1.138 117 K HN 0.487 nan 8.250 nan 0.000 0.619 118 Y N 0.001 120.313 120.300 0.020 0.000 2.581 118 Y HA 0.485 5.054 4.550 0.032 0.000 0.337 118 Y C -1.449 174.449 175.900 -0.002 0.000 1.108 118 Y CA -1.293 56.809 58.100 0.004 0.000 1.033 118 Y CB 1.929 40.396 38.460 0.011 0.000 1.318 118 Y HN -0.236 nan 8.280 nan 0.000 0.459 119 L N 3.251 124.564 121.223 0.150 0.000 2.476 119 L HA 0.568 4.927 4.340 0.031 0.000 0.269 119 L C -2.150 174.802 176.870 0.137 0.000 0.965 119 L CA -0.828 54.080 54.840 0.112 0.000 0.845 119 L CB 1.302 43.395 42.059 0.056 0.000 1.259 119 L HN 0.661 nan 8.230 nan 0.000 0.403 120 F N 5.452 125.400 119.950 -0.003 0.000 2.467 120 F HA 0.806 5.351 4.527 0.031 0.000 0.336 120 F C -0.947 174.844 175.800 -0.015 0.000 1.123 120 F CA -0.794 57.188 58.000 -0.029 0.000 0.964 120 F CB 1.756 40.686 39.000 -0.116 0.000 1.136 120 F HN 0.262 nan 8.300 nan 0.000 0.447 121 V N 4.323 124.565 119.914 0.547 0.000 2.841 121 V HA 0.208 4.347 4.120 0.031 0.000 0.310 121 V C -0.470 175.834 176.094 0.350 0.000 1.090 121 V CA -0.904 61.551 62.300 0.258 0.000 0.930 121 V CB 2.008 33.924 31.823 0.156 0.000 1.014 121 V HN 0.724 nan 8.190 nan 0.000 0.425 122 E N 3.106 123.458 120.200 0.253 0.000 2.422 122 E HA 0.039 4.408 4.350 0.031 0.000 0.260 122 E C 0.005 176.845 176.600 0.399 0.000 1.108 122 E CA -0.024 56.566 56.400 0.316 0.000 0.943 122 E CB 0.658 30.495 29.700 0.228 0.000 0.961 122 E HN 0.649 nan 8.360 nan 0.000 0.443 123 W N 3.221 124.628 121.300 0.177 0.000 2.005 123 W HA 0.102 4.780 4.660 0.030 0.000 0.358 123 W C -0.076 176.457 176.519 0.023 0.000 1.343 123 W CA -0.009 57.369 57.345 0.056 0.000 1.355 123 W CB 0.128 29.525 29.460 -0.106 0.000 1.263 123 W HN 0.777 nan 8.180 nan 0.000 0.643 124 A N 3.152 124.916 122.820 -1.759 0.000 2.429 124 A HA -0.267 4.072 4.320 0.031 0.000 0.290 124 A C 0.414 177.666 177.584 -0.553 0.000 1.439 124 A CA 0.608 51.809 52.037 -1.394 0.000 0.731 124 A CB -1.935 16.547 19.000 -0.863 0.000 1.138 124 A HN 1.012 nan 8.150 nan 0.000 0.384 125 L N -0.385 120.718 121.223 -0.199 0.000 2.127 125 L HA 0.344 4.703 4.340 0.031 0.000 0.211 125 L C 1.229 178.176 176.870 0.129 0.000 1.089 125 L CA 3.227 58.204 54.840 0.228 0.000 0.757 125 L CB -0.429 41.872 42.059 0.404 0.000 0.899 125 L HN 1.860 nan 8.230 nan 0.000 0.434 126 A N -3.930 118.866 122.820 -0.041 0.000 2.557 126 A HA 0.401 4.740 4.320 0.031 0.000 0.292 126 A C 0.800 178.263 177.584 -0.201 0.000 1.139 126 A CA -0.004 51.937 52.037 -0.161 0.000 0.665 126 A CB 0.023 18.915 19.000 -0.179 0.000 1.285 126 A HN 0.050 nan 8.150 nan 0.000 0.433 127 C N 0.845 120.036 119.300 -0.181 0.000 2.468 127 C HA 0.428 4.907 4.460 0.031 0.000 0.277 127 C C 1.214 176.117 174.990 -0.145 0.000 1.400 127 C CA 0.792 59.718 59.018 -0.153 0.000 1.770 127 C CB -1.567 26.090 27.740 -0.138 0.000 1.905 127 C HN 1.090 nan 8.230 nan 0.000 0.519 128 S N -1.699 113.880 115.700 -0.201 0.000 2.552 128 S HA 0.390 4.878 4.470 0.031 0.000 0.272 128 S C -0.028 174.425 174.600 -0.245 0.000 1.150 128 S CA -0.674 57.421 58.200 -0.175 0.000 0.849 128 S CB 0.618 63.722 63.200 -0.160 0.000 1.113 128 S HN 0.125 nan 8.310 nan 0.000 0.458 129 L N 0.906 122.032 121.223 -0.162 0.000 2.021 129 L HA -0.191 4.167 4.340 0.031 0.000 0.215 129 L C 1.932 178.721 176.870 -0.135 0.000 1.074 129 L CA 2.322 57.073 54.840 -0.148 0.000 0.760 129 L CB -0.653 41.381 42.059 -0.041 0.000 0.889 129 L HN 0.861 nan 8.230 nan 0.000 0.433 130 D N -0.332 119.999 120.400 -0.116 0.000 2.160 130 D HA -0.293 4.365 4.640 0.031 0.000 0.189 130 D C 2.217 178.450 176.300 -0.112 0.000 1.003 130 D CA 1.748 55.685 54.000 -0.105 0.000 0.846 130 D CB -0.242 40.482 40.800 -0.127 0.000 0.949 130 D HN 0.480 nan 8.370 nan 0.000 0.446 131 Q N -0.316 119.370 119.800 -0.190 0.000 2.224 131 Q HA -0.007 4.352 4.340 0.031 0.000 0.203 131 Q C 2.133 178.135 176.000 0.003 0.000 0.970 131 Q CA 1.114 56.817 55.803 -0.166 0.000 0.865 131 Q CB -0.027 28.519 28.738 -0.320 0.000 0.922 131 Q HN 0.254 nan 8.270 nan 0.000 0.445 132 A N 1.356 124.097 122.820 -0.131 0.000 1.873 132 A HA -0.190 4.149 4.320 0.031 0.000 0.215 132 A C 1.960 179.574 177.584 0.050 0.000 1.186 132 A CA 1.114 53.086 52.037 -0.108 0.000 0.616 132 A CB -0.261 18.507 19.000 -0.388 0.000 0.823 132 A HN 0.171 nan 8.150 nan 0.000 0.442 133 E N 0.307 120.524 120.200 0.028 0.000 2.058 133 E HA -0.145 4.224 4.350 0.031 0.000 0.194 133 E C 2.389 179.073 176.600 0.140 0.000 0.997 133 E CA 1.420 57.871 56.400 0.087 0.000 0.801 133 E CB -0.515 29.210 29.700 0.042 0.000 0.746 133 E HN 0.537 nan 8.360 nan 0.000 0.450 134 S N 0.880 116.658 115.700 0.129 0.000 2.351 134 S HA -0.146 4.343 4.470 0.031 0.000 0.220 134 S C 2.160 176.839 174.600 0.133 0.000 1.035 134 S CA 1.014 59.308 58.200 0.157 0.000 1.031 134 S CB -0.333 63.042 63.200 0.293 0.000 0.928 134 S HN 0.201 nan 8.310 nan 0.000 0.433 135 I N 0.048 120.716 120.570 0.164 0.000 2.113 135 I HA -0.295 3.894 4.170 0.031 0.000 0.242 135 I C 2.255 178.431 176.117 0.098 0.000 1.064 135 I CA 1.980 63.345 61.300 0.109 0.000 1.320 135 I CB -0.490 37.602 38.000 0.154 0.000 1.028 135 I HN 0.336 nan 8.210 nan 0.000 0.406 136 Y N 1.586 121.915 120.300 0.049 0.000 2.128 136 Y HA -0.321 4.248 4.550 0.031 0.000 0.284 136 Y C 2.598 178.511 175.900 0.022 0.000 1.154 136 Y CA 2.000 60.125 58.100 0.041 0.000 1.149 136 Y CB -0.226 38.263 38.460 0.049 0.000 0.976 136 Y HN -0.008 nan 8.280 nan 0.000 0.505 137 K N -0.293 120.162 120.400 0.092 0.000 2.283 137 K HA -0.076 4.263 4.320 0.031 0.000 0.202 137 K C 1.993 178.546 176.600 -0.080 0.000 1.048 137 K CA 0.807 57.097 56.287 0.006 0.000 0.948 137 K CB -0.201 32.348 32.500 0.081 0.000 0.742 137 K HN 0.422 nan 8.250 nan 0.000 0.458 138 A N 0.517 123.292 122.820 -0.076 0.000 1.935 138 A HA 0.087 4.425 4.320 0.031 0.000 0.214 138 A C 2.188 179.692 177.584 -0.133 0.000 1.178 138 A CA 1.156 53.137 52.037 -0.094 0.000 0.640 138 A CB -0.372 18.576 19.000 -0.086 0.000 0.825 138 A HN 0.367 nan 8.150 nan 0.000 0.447 139 A N 0.244 122.959 122.820 -0.175 0.000 1.855 139 A HA 0.213 4.552 4.320 0.031 0.000 0.215 139 A C 2.519 179.945 177.584 -0.264 0.000 1.191 139 A CA 1.975 53.889 52.037 -0.204 0.000 0.613 139 A CB -1.187 17.685 19.000 -0.214 0.000 0.829 139 A HN 1.020 nan 8.150 nan 0.000 0.442 140 A N 0.979 123.549 122.820 -0.416 0.000 1.884 140 A HA -0.273 4.066 4.320 0.031 0.000 0.219 140 A C 1.910 179.384 177.584 -0.184 0.000 1.197 140 A CA 2.514 54.338 52.037 -0.355 0.000 0.637 140 A CB -0.870 17.891 19.000 -0.399 0.000 0.827 140 A HN 0.773 nan 8.150 nan 0.000 0.450 141 E N -0.324 119.789 120.200 -0.144 0.000 2.209 141 E HA -0.224 4.145 4.350 0.031 0.000 0.196 141 E C 1.873 178.419 176.600 -0.091 0.000 0.993 141 E CA 1.676 58.020 56.400 -0.095 0.000 0.819 141 E CB -0.279 29.376 29.700 -0.076 0.000 0.745 141 E HN 0.509 nan 8.360 nan 0.000 0.477 142 R N 0.726 121.162 120.500 -0.107 0.000 2.090 142 R HA 0.081 4.440 4.340 0.031 0.000 0.228 142 R C 1.440 177.683 176.300 -0.095 0.000 1.110 142 R CA 1.469 57.512 56.100 -0.094 0.000 0.973 142 R CB -0.605 29.638 30.300 -0.095 0.000 0.869 142 R HN 0.388 nan 8.270 nan 0.000 0.440 143 G N -0.007 108.724 108.800 -0.115 0.000 2.182 143 G HA2 -0.224 3.755 3.960 0.031 0.000 0.248 143 G HA3 -0.224 3.755 3.960 0.031 0.000 0.248 143 G C -0.096 174.733 174.900 -0.119 0.000 1.042 143 G CA 0.352 45.387 45.100 -0.110 0.000 0.775 143 G HN 0.659 nan 8.290 nan 0.000 0.501 144 V N -2.377 117.459 119.914 -0.130 0.000 2.532 144 V HA 0.853 4.992 4.120 0.031 0.000 0.295 144 V C 0.545 176.535 176.094 -0.173 0.000 1.041 144 V CA -0.933 61.276 62.300 -0.152 0.000 0.926 144 V CB 1.901 33.649 31.823 -0.124 0.000 0.992 144 V HN 0.567 nan 8.190 nan 0.000 0.457 145 Q N 3.337 122.989 119.800 -0.245 0.000 2.369 145 Q HA 0.334 4.693 4.340 0.031 0.000 0.295 145 Q C 0.237 176.168 176.000 -0.116 0.000 1.075 145 Q CA 1.179 56.829 55.803 -0.255 0.000 0.941 145 Q CB 0.564 29.095 28.738 -0.344 0.000 1.260 145 Q HN 1.245 nan 8.270 nan 0.000 0.417 146 T N 0.998 115.499 114.554 -0.089 0.000 2.912 146 T HA 0.799 5.168 4.350 0.031 0.000 0.288 146 T C -0.248 174.504 174.700 0.087 0.000 1.030 146 T CA -0.881 61.228 62.100 0.016 0.000 1.020 146 T CB 0.787 69.682 68.868 0.045 0.000 1.056 146 T HN 0.502 nan 8.240 nan 0.000 0.480 147 I N 1.861 122.446 120.570 0.024 0.000 2.548 147 I HA 0.469 4.658 4.170 0.031 0.000 0.287 147 I C -1.353 174.735 176.117 -0.047 0.000 1.103 147 I CA -0.979 60.232 61.300 -0.148 0.000 1.049 147 I CB 1.964 39.450 38.000 -0.856 0.000 1.232 147 I HN 0.567 nan 8.210 nan 0.000 0.429 148 I N 4.033 124.660 120.570 0.094 0.000 2.441 148 I HA 0.298 4.487 4.170 0.031 0.000 0.295 148 I C 1.007 177.341 176.117 0.362 0.000 0.994 148 I CA 0.185 61.657 61.300 0.286 0.000 1.144 148 I CB 2.192 40.361 38.000 0.282 0.000 1.314 148 I HN 0.574 nan 8.210 nan 0.000 0.445 149 S N 7.233 123.264 115.700 0.551 0.000 3.188 149 S HA 0.164 4.652 4.470 0.031 0.000 0.257 149 S C 0.578 175.410 174.600 0.387 0.000 1.163 149 S CA -0.200 58.322 58.200 0.536 0.000 1.259 149 S CB -1.156 62.333 63.200 0.480 0.000 0.995 149 S HN 0.513 nan 8.310 nan 0.000 0.474 150 L N 2.634 123.999 121.223 0.236 0.000 2.672 150 L HA 0.112 4.471 4.340 0.031 0.000 0.238 150 L C 1.407 178.327 176.870 0.083 0.000 1.392 150 L CA -0.469 54.434 54.840 0.104 0.000 1.238 150 L CB -0.294 41.710 42.059 -0.090 0.000 1.548 150 L HN 0.460 nan 8.230 nan 0.000 0.423 151 Q N -0.681 119.213 119.800 0.157 0.000 2.500 151 Q HA -0.049 4.310 4.340 0.031 0.000 0.213 151 Q C 1.902 177.938 176.000 0.061 0.000 0.974 151 Q CA 0.925 56.799 55.803 0.119 0.000 0.918 151 Q CB -0.511 28.340 28.738 0.187 0.000 0.980 151 Q HN 0.448 nan 8.270 nan 0.000 0.505 152 G N 1.056 109.867 108.800 0.018 0.000 2.527 152 G HA2 -0.245 3.733 3.960 0.031 0.000 0.219 152 G HA3 -0.245 3.733 3.960 0.031 0.000 0.219 152 G C 1.236 176.118 174.900 -0.030 0.000 1.117 152 G CA 0.140 45.237 45.100 -0.004 0.000 0.759 152 G HN 0.329 nan 8.290 nan 0.000 0.556 153 R N -0.447 119.984 120.500 -0.115 0.000 2.320 153 R HA 0.141 4.500 4.340 0.031 0.000 0.211 153 R C 1.006 177.246 176.300 -0.100 0.000 0.931 153 R CA 0.201 56.131 56.100 -0.283 0.000 1.071 153 R CB 0.274 30.177 30.300 -0.662 0.000 1.025 153 R HN 0.051 nan 8.270 nan 0.000 0.495 154 K N -0.607 119.805 120.400 0.020 0.000 2.438 154 K HA 0.136 4.474 4.320 0.031 0.000 0.206 154 K C 0.191 176.869 176.600 0.130 0.000 1.081 154 K CA 0.007 56.345 56.287 0.085 0.000 1.053 154 K CB 1.123 33.685 32.500 0.102 0.000 0.908 154 K HN -0.148 nan 8.250 nan 0.000 0.556 155 S N 3.158 118.946 115.700 0.147 0.000 2.515 155 S HA 0.075 4.563 4.470 0.031 0.000 0.285 155 S C -1.695 172.980 174.600 0.126 0.000 1.265 155 S CA -1.088 57.241 58.200 0.214 0.000 1.079 155 S CB 0.688 64.040 63.200 0.254 0.000 0.877 155 S HN -0.066 nan 8.310 nan 0.000 0.493 156 P HA -0.130 nan 4.420 nan 0.000 0.219 156 P C 0.230 177.309 177.300 -0.369 0.000 1.144 156 P CA 1.384 64.329 63.100 -0.258 0.000 0.806 156 P CB -0.023 31.371 31.700 -0.510 0.000 0.771 157 Y N -1.903 118.338 120.300 -0.099 0.000 2.337 157 Y HA -0.048 4.523 4.550 0.035 0.000 0.293 157 Y C 2.128 177.976 175.900 -0.086 0.000 1.123 157 Y CA 0.402 58.425 58.100 -0.129 0.000 1.201 157 Y CB -1.116 37.316 38.460 -0.047 0.000 1.011 157 Y HN -0.126 nan 8.280 nan 0.000 0.545 158 I N -0.109 120.539 120.570 0.129 0.000 2.163 158 I HA -0.254 3.934 4.170 0.031 0.000 0.240 158 I C 2.183 178.354 176.117 0.090 0.000 1.081 158 I CA 1.386 62.749 61.300 0.106 0.000 1.353 158 I CB -0.907 37.175 38.000 0.136 0.000 1.054 158 I HN 0.134 nan 8.210 nan 0.000 0.407 159 L N -0.515 120.769 121.223 0.101 0.000 2.042 159 L HA -0.203 4.156 4.340 0.031 0.000 0.210 159 L C 2.749 179.663 176.870 0.073 0.000 1.076 159 L CA 1.147 56.087 54.840 0.166 0.000 0.749 159 L CB -0.646 41.507 42.059 0.157 0.000 0.893 159 L HN 0.174 nan 8.230 nan 0.000 0.432 160 R N 0.163 120.603 120.500 -0.101 0.000 2.070 160 R HA -0.096 4.262 4.340 0.031 0.000 0.233 160 R C 2.379 178.558 176.300 -0.202 0.000 1.137 160 R CA 1.604 57.565 56.100 -0.232 0.000 0.945 160 R CB -0.928 29.084 30.300 -0.479 0.000 0.845 160 R HN 0.366 nan 8.270 nan 0.000 0.430 161 A N 1.507 124.234 122.820 -0.154 0.000 1.892 161 A HA -0.241 4.098 4.320 0.031 0.000 0.218 161 A C 2.231 179.762 177.584 -0.087 0.000 1.188 161 A CA 1.966 53.928 52.037 -0.124 0.000 0.631 161 A CB -0.476 18.495 19.000 -0.048 0.000 0.822 161 A HN 0.322 nan 8.150 nan 0.000 0.447 162 K N -0.426 119.948 120.400 -0.043 0.000 2.032 162 K HA -0.228 4.111 4.320 0.031 0.000 0.209 162 K C 2.141 178.770 176.600 0.048 0.000 1.048 162 K CA 1.800 58.044 56.287 -0.070 0.000 0.927 162 K CB -0.222 32.179 32.500 -0.165 0.000 0.712 162 K HN 0.629 nan 8.250 nan 0.000 0.441 163 E N 0.491 120.792 120.200 0.169 0.000 2.085 163 E HA -0.211 4.158 4.350 0.031 0.000 0.194 163 E C 2.105 178.703 176.600 -0.004 0.000 0.994 163 E CA 1.198 57.688 56.400 0.150 0.000 0.801 163 E CB -0.037 29.646 29.700 -0.029 0.000 0.743 163 E HN 0.312 nan 8.360 nan 0.000 0.453 164 L N 0.696 121.858 121.223 -0.102 0.000 1.961 164 L HA -0.242 4.117 4.340 0.031 0.000 0.210 164 L C 2.601 179.460 176.870 -0.018 0.000 1.072 164 L CA 1.271 56.031 54.840 -0.134 0.000 0.749 164 L CB -0.573 41.299 42.059 -0.311 0.000 0.889 164 L HN 0.234 nan 8.230 nan 0.000 0.432 165 I N 0.041 120.591 120.570 -0.033 0.000 2.074 165 I HA -0.424 3.765 4.170 0.031 0.000 0.238 165 I C 2.864 178.972 176.117 -0.014 0.000 1.037 165 I CA 2.103 63.391 61.300 -0.021 0.000 1.301 165 I CB -0.869 37.088 38.000 -0.072 0.000 1.016 165 I HN 0.445 nan 8.210 nan 0.000 0.400 166 S N 0.570 116.255 115.700 -0.025 0.000 2.400 166 S HA -0.263 4.226 4.470 0.031 0.000 0.232 166 S C 1.871 176.478 174.600 0.013 0.000 1.025 166 S CA 1.330 59.521 58.200 -0.015 0.000 0.993 166 S CB -0.612 62.595 63.200 0.011 0.000 0.808 166 S HN 0.545 nan 8.310 nan 0.000 0.478 167 Q N 0.558 120.376 119.800 0.029 0.000 2.369 167 Q HA 0.212 4.571 4.340 0.031 0.000 0.206 167 Q C 1.451 177.480 176.000 0.049 0.000 0.963 167 Q CA 0.566 56.389 55.803 0.033 0.000 0.894 167 Q CB -0.110 28.642 28.738 0.024 0.000 0.965 167 Q HN 0.876 nan 8.270 nan 0.000 0.475 168 G N -0.519 108.316 108.800 0.057 0.000 2.183 168 G HA2 -0.293 3.685 3.960 0.031 0.000 0.168 168 G HA3 -0.293 3.685 3.960 0.031 0.000 0.168 168 G C 0.242 175.179 174.900 0.062 0.000 1.008 168 G CA 0.010 45.135 45.100 0.042 0.000 0.677 168 G HN 0.379 nan 8.290 nan 0.000 0.498 169 Y N 1.353 121.649 120.300 -0.007 0.000 2.181 169 Y HA 0.084 4.653 4.550 0.032 0.000 0.288 169 Y C 2.612 178.533 175.900 0.035 0.000 1.146 169 Y CA 2.377 60.486 58.100 0.016 0.000 1.164 169 Y CB 0.078 38.543 38.460 0.008 0.000 0.982 169 Y HN 0.534 nan 8.280 nan 0.000 0.515 170 I N -2.349 118.307 120.570 0.144 0.000 3.883 170 I HA 0.450 4.638 4.170 0.031 0.000 0.326 170 I C 1.077 177.208 176.117 0.023 0.000 1.283 170 I CA 0.481 61.835 61.300 0.090 0.000 1.161 170 I CB -0.358 37.722 38.000 0.134 0.000 1.012 170 I HN 0.232 nan 8.210 nan 0.000 0.421 171 G N 1.811 110.613 108.800 0.003 0.000 2.584 171 G HA2 -0.233 3.745 3.960 0.031 0.000 0.229 171 G HA3 -0.233 3.745 3.960 0.031 0.000 0.229 171 G C -1.102 173.794 174.900 -0.006 0.000 1.320 171 G CA 0.020 45.114 45.100 -0.011 0.000 0.891 171 G HN 0.412 nan 8.290 nan 0.000 0.573 172 D N 0.397 120.790 120.400 -0.012 0.000 2.256 172 D HA 0.526 5.185 4.640 0.031 0.000 0.250 172 D C 0.940 177.233 176.300 -0.011 0.000 1.093 172 D CA -0.237 53.751 54.000 -0.020 0.000 0.882 172 D CB 0.981 41.766 40.800 -0.025 0.000 1.185 172 D HN 0.557 nan 8.370 nan 0.000 0.437 173 I N 2.878 123.435 120.570 -0.022 0.000 2.662 173 I HA -0.100 4.089 4.170 0.031 0.000 0.285 173 I C 1.941 178.059 176.117 0.001 0.000 1.161 173 I CA 0.051 61.345 61.300 -0.009 0.000 1.415 173 I CB 0.291 38.266 38.000 -0.042 0.000 1.385 173 I HN 0.355 nan 8.210 nan 0.000 0.552 174 N N 4.104 122.824 118.700 0.034 0.000 2.148 174 N HA -0.075 4.684 4.740 0.031 0.000 0.186 174 N C 0.323 175.858 175.510 0.042 0.000 1.031 174 N CA 1.220 54.292 53.050 0.037 0.000 0.848 174 N CB 0.462 38.980 38.487 0.053 0.000 1.005 174 N HN 0.779 nan 8.380 nan 0.000 0.427 175 S N -1.098 114.646 115.700 0.073 0.000 2.727 175 S HA 0.662 5.151 4.470 0.031 0.000 0.278 175 S C -0.883 173.716 174.600 -0.003 0.000 1.186 175 S CA -0.915 57.318 58.200 0.056 0.000 0.836 175 S CB 2.051 65.310 63.200 0.099 0.000 1.186 175 S HN 0.089 nan 8.310 nan 0.000 0.499 176 I N 0.324 120.874 120.570 -0.034 0.000 2.841 176 I HA 0.520 4.709 4.170 0.031 0.000 0.298 176 I C -1.500 174.578 176.117 -0.065 0.000 1.304 176 I CA -0.548 60.680 61.300 -0.120 0.000 1.019 176 I CB 2.587 40.556 38.000 -0.053 0.000 1.282 176 I HN 0.688 nan 8.210 nan 0.000 0.432 177 E N 4.707 124.836 120.200 -0.119 0.000 2.312 177 E HA 0.782 5.151 4.350 0.031 0.000 0.267 177 E C -1.358 175.229 176.600 -0.021 0.000 0.894 177 E CA -0.552 55.831 56.400 -0.029 0.000 0.773 177 E CB 3.332 33.020 29.700 -0.019 0.000 1.241 177 E HN 0.357 nan 8.360 nan 0.000 0.432 178 I N 1.054 121.628 120.570 0.007 0.000 2.752 178 I HA 0.676 4.864 4.170 0.031 0.000 0.295 178 I C -1.128 174.905 176.117 -0.140 0.000 1.219 178 I CA -0.857 60.422 61.300 -0.035 0.000 1.030 178 I CB 2.027 40.053 38.000 0.045 0.000 1.259 178 I HN 0.597 nan 8.210 nan 0.000 0.423 179 A N 3.448 126.123 122.820 -0.242 0.000 2.430 179 A HA 1.040 5.379 4.320 0.031 0.000 0.300 179 A C -0.500 176.701 177.584 -0.638 0.000 1.124 179 A CA -0.482 51.328 52.037 -0.379 0.000 0.766 179 A CB 2.006 20.886 19.000 -0.201 0.000 1.328 179 A HN 0.914 nan 8.150 nan 0.000 0.424 180 G N -0.104 108.220 108.800 -0.793 0.000 2.623 180 G HA2 0.520 4.498 3.960 0.031 0.000 0.290 180 G HA3 0.520 4.498 3.960 0.031 0.000 0.290 180 G C -2.038 172.670 174.900 -0.319 0.000 1.437 180 G CA -0.490 44.154 45.100 -0.760 0.000 0.798 180 G HN 0.688 nan 8.290 nan 0.000 0.488 181 N N -0.371 118.243 118.700 -0.144 0.000 2.629 181 N HA 0.228 4.986 4.740 0.031 0.000 0.277 181 N C 1.014 176.367 175.510 -0.263 0.000 1.188 181 N CA 0.183 53.158 53.050 -0.125 0.000 0.835 181 N CB 1.736 40.154 38.487 -0.114 0.000 1.420 181 N HN 0.784 nan 8.380 nan 0.000 0.542 182 G N 0.950 109.660 108.800 -0.151 0.000 2.615 182 G HA2 -0.041 3.938 3.960 0.031 0.000 0.213 182 G HA3 -0.041 3.938 3.960 0.031 0.000 0.213 182 G C 1.267 175.888 174.900 -0.464 0.000 1.135 182 G CA 0.984 45.926 45.100 -0.263 0.000 0.772 182 G HN 0.871 nan 8.290 nan 0.000 0.542 183 G N -0.075 108.520 108.800 -0.342 0.000 3.403 183 G HA2 -0.422 3.557 3.960 0.031 0.000 0.226 183 G HA3 -0.422 3.557 3.960 0.031 0.000 0.226 183 G C 1.294 176.122 174.900 -0.119 0.000 1.312 183 G CA 0.951 45.860 45.100 -0.318 0.000 1.060 183 G HN 0.645 nan 8.290 nan 0.000 0.574 184 W N -0.141 120.975 121.300 -0.306 0.000 3.256 184 W HA 0.530 5.205 4.660 0.025 0.000 0.269 184 W C 0.634 176.921 176.519 -0.386 0.000 1.310 184 W CA -0.591 56.468 57.345 -0.476 0.000 1.673 184 W CB 0.254 29.204 29.460 -0.850 0.000 1.115 184 W HN 0.333 nan 8.180 nan 0.000 0.686 185 Y N 0.679 121.144 120.300 0.276 0.000 2.525 185 Y HA 0.488 5.059 4.550 0.035 0.000 0.365 185 Y C 0.852 176.801 175.900 0.083 0.000 0.929 185 Y CA -0.992 57.228 58.100 0.200 0.000 1.196 185 Y CB -0.035 38.500 38.460 0.125 0.000 1.232 185 Y HN -0.168 nan 8.280 nan 0.000 0.613 186 G N -1.087 107.821 108.800 0.180 0.000 3.107 186 G HA2 0.160 4.139 3.960 0.031 0.000 0.232 186 G HA3 0.160 4.139 3.960 0.031 0.000 0.232 186 G C -0.144 174.733 174.900 -0.038 0.000 1.339 186 G CA -0.581 44.504 45.100 -0.025 0.000 1.033 186 G HN 0.333 nan 8.290 nan 0.000 0.567 187 Y N 0.166 120.547 120.300 0.136 0.000 2.352 187 Y HA 0.083 4.650 4.550 0.029 0.000 0.292 187 Y C 1.316 177.268 175.900 0.087 0.000 1.136 187 Y CA 0.909 59.070 58.100 0.103 0.000 1.227 187 Y CB 0.113 38.620 38.460 0.077 0.000 0.991 187 Y HN 0.279 nan 8.280 nan 0.000 0.545 188 E N 0.424 120.754 120.200 0.217 0.000 2.244 188 E HA 0.496 4.864 4.350 0.031 0.000 0.266 188 E C -0.706 175.956 176.600 0.103 0.000 0.914 188 E CA -1.091 55.393 56.400 0.139 0.000 0.794 188 E CB 2.420 32.197 29.700 0.129 0.000 1.210 188 E HN -0.034 nan 8.360 nan 0.000 0.414 189 R N 2.178 122.698 120.500 0.033 0.000 2.628 189 R HA 0.377 4.736 4.340 0.031 0.000 0.288 189 R C -2.851 173.422 176.300 -0.044 0.000 0.980 189 R CA -2.190 53.892 56.100 -0.031 0.000 0.891 189 R CB 1.764 31.934 30.300 -0.216 0.000 1.188 189 R HN 0.257 nan 8.270 nan 0.000 0.450 190 P HA 0.026 nan 4.420 nan 0.000 0.271 190 P C 0.599 177.858 177.300 -0.068 0.000 1.220 190 P CA -0.266 62.808 63.100 -0.042 0.000 0.768 190 P CB 1.039 32.707 31.700 -0.052 0.000 0.848 191 V N 3.012 122.895 119.914 -0.051 0.000 2.720 191 V HA -0.211 3.928 4.120 0.031 0.000 0.256 191 V C 2.011 178.077 176.094 -0.048 0.000 1.082 191 V CA 1.659 63.929 62.300 -0.051 0.000 1.101 191 V CB -0.896 30.907 31.823 -0.033 0.000 0.693 191 V HN 0.563 nan 8.190 nan 0.000 0.479 192 K N 1.037 121.408 120.400 -0.049 0.000 1.991 192 K HA 0.047 4.386 4.320 0.031 0.000 0.208 192 K C 1.357 177.925 176.600 -0.054 0.000 1.038 192 K CA 1.098 57.358 56.287 -0.046 0.000 0.943 192 K CB -0.879 31.591 32.500 -0.050 0.000 0.736 192 K HN 0.639 nan 8.250 nan 0.000 0.440 193 S N 3.623 119.272 115.700 -0.086 0.000 2.953 193 S HA -0.038 4.451 4.470 0.031 0.000 0.348 193 S C -2.448 172.128 174.600 -0.040 0.000 1.215 193 S CA -1.027 57.110 58.200 -0.105 0.000 1.019 193 S CB -0.718 62.390 63.200 -0.153 0.000 0.726 193 S HN 0.012 nan 8.310 nan 0.000 0.503 194 P HA 0.125 nan 4.420 nan 0.000 0.268 194 P C 0.580 177.884 177.300 0.007 0.000 1.208 194 P CA -0.511 62.579 63.100 -0.018 0.000 0.777 194 P CB 0.412 32.094 31.700 -0.030 0.000 0.875 195 K N 1.358 121.807 120.400 0.082 0.000 2.400 195 K HA -0.095 4.244 4.320 0.031 0.000 0.194 195 K C 1.470 178.185 176.600 0.191 0.000 1.033 195 K CA 0.659 57.036 56.287 0.150 0.000 1.021 195 K CB -0.724 31.819 32.500 0.072 0.000 0.808 195 K HN 0.443 nan 8.250 nan 0.000 0.505 196 Y N 1.227 121.607 120.300 0.133 0.000 2.651 196 Y HA 0.000 4.569 4.550 0.032 0.000 0.296 196 Y C 1.489 177.439 175.900 0.083 0.000 1.150 196 Y CA 0.324 58.476 58.100 0.087 0.000 1.348 196 Y CB -0.466 38.021 38.460 0.046 0.000 0.983 196 Y HN 0.246 nan 8.280 nan 0.000 0.555 197 I N -3.421 116.978 120.570 -0.284 0.000 3.956 197 I HA 0.175 4.364 4.170 0.031 0.000 0.333 197 I C 0.198 176.215 176.117 -0.166 0.000 1.302 197 I CA -0.037 61.103 61.300 -0.267 0.000 1.122 197 I CB -0.248 37.455 38.000 -0.494 0.000 1.013 197 I HN 0.007 nan 8.210 nan 0.000 0.405 198 Y N 1.790 122.128 120.300 0.064 0.000 2.485 198 Y HA 0.411 4.979 4.550 0.029 0.000 0.260 198 Y C 0.178 176.094 175.900 0.026 0.000 1.173 198 Y CA -0.515 57.642 58.100 0.095 0.000 1.252 198 Y CB 0.081 38.608 38.460 0.113 0.000 1.123 198 Y HN 0.221 nan 8.280 nan 0.000 0.524 199 E N 1.353 121.638 120.200 0.143 0.000 2.134 199 E HA 0.240 4.609 4.350 0.031 0.000 0.278 199 E C -0.292 176.325 176.600 0.029 0.000 0.959 199 E CA -0.643 55.809 56.400 0.087 0.000 0.783 199 E CB 1.848 31.611 29.700 0.104 0.000 1.095 199 E HN 0.212 nan 8.360 nan 0.000 0.399 200 I N 1.685 122.248 120.570 -0.011 0.000 3.045 200 I HA 0.004 4.192 4.170 0.031 0.000 0.288 200 I C 1.145 177.229 176.117 -0.056 0.000 1.238 200 I CA 1.303 62.569 61.300 -0.058 0.000 1.396 200 I CB 0.321 38.269 38.000 -0.086 0.000 1.355 200 I HN 0.853 nan 8.210 nan 0.000 0.601 201 G N 4.468 113.214 108.800 -0.090 0.000 2.179 201 G HA2 -0.356 3.623 3.960 0.031 0.000 0.257 201 G HA3 -0.356 3.623 3.960 0.031 0.000 0.257 201 G C 0.414 175.280 174.900 -0.058 0.000 1.010 201 G CA 0.820 45.866 45.100 -0.090 0.000 0.736 201 G HN 0.874 nan 8.290 nan 0.000 0.513 202 N N -0.487 118.196 118.700 -0.028 0.000 2.205 202 N HA 0.383 5.142 4.740 0.031 0.000 0.201 202 N C 1.846 177.347 175.510 -0.016 0.000 1.128 202 N CA 0.634 53.690 53.050 0.009 0.000 0.867 202 N CB 0.256 38.805 38.487 0.103 0.000 0.996 202 N HN 1.047 nan 8.380 nan 0.000 0.503 203 G N 0.451 109.218 108.800 -0.056 0.000 2.284 203 G HA2 -0.243 3.736 3.960 0.031 0.000 0.230 203 G HA3 -0.243 3.736 3.960 0.031 0.000 0.230 203 G C -0.038 174.803 174.900 -0.098 0.000 1.021 203 G CA -0.162 44.872 45.100 -0.111 0.000 0.619 203 G HN 0.144 nan 8.290 nan 0.000 0.510 204 V N 2.681 122.587 119.914 -0.014 0.000 2.384 204 V HA 0.683 4.822 4.120 0.031 0.000 0.287 204 V C -0.212 175.928 176.094 0.077 0.000 1.020 204 V CA 0.371 62.694 62.300 0.037 0.000 0.850 204 V CB 1.579 33.457 31.823 0.091 0.000 0.987 204 V HN 0.810 nan 8.190 nan 0.000 0.436 205 D N 3.169 123.633 120.400 0.107 0.000 2.738 205 D HA 0.127 4.786 4.640 0.031 0.000 0.308 205 D C 0.415 176.800 176.300 0.140 0.000 1.311 205 D CA -0.750 53.295 54.000 0.075 0.000 0.799 205 D CB 0.961 41.721 40.800 -0.067 0.000 1.332 205 D HN 0.278 nan 8.370 nan 0.000 0.441 206 L N 0.222 121.485 121.223 0.067 0.000 2.081 206 L HA -0.078 4.280 4.340 0.031 0.000 0.212 206 L C 1.254 178.085 176.870 -0.064 0.000 1.080 206 L CA 1.937 56.821 54.840 0.074 0.000 0.754 206 L CB -0.426 41.654 42.059 0.036 0.000 0.893 206 L HN 0.470 nan 8.230 nan 0.000 0.433 207 V N -1.324 118.552 119.914 -0.062 0.000 2.341 207 V HA -0.149 3.990 4.120 0.031 0.000 0.240 207 V C 2.406 178.516 176.094 0.026 0.000 1.035 207 V CA 1.828 64.039 62.300 -0.147 0.000 1.033 207 V CB -0.507 31.113 31.823 -0.339 0.000 0.678 207 V HN 0.478 nan 8.190 nan 0.000 0.464 208 T N -0.092 114.519 114.554 0.094 0.000 2.684 208 T HA -0.179 4.190 4.350 0.031 0.000 0.267 208 T C 1.816 176.643 174.700 0.212 0.000 1.036 208 T CA 2.353 64.533 62.100 0.133 0.000 1.148 208 T CB -0.190 68.723 68.868 0.075 0.000 0.863 208 T HN 0.533 nan 8.240 nan 0.000 0.436 209 T N 0.993 115.650 114.554 0.173 0.000 2.896 209 T HA 0.006 4.375 4.350 0.031 0.000 0.238 209 T C 2.266 177.095 174.700 0.216 0.000 1.045 209 T CA 1.159 63.438 62.100 0.298 0.000 1.248 209 T CB -0.850 68.148 68.868 0.218 0.000 0.955 209 T HN 0.259 nan 8.240 nan 0.000 0.416 210 T N 2.648 117.261 114.554 0.098 0.000 2.516 210 T HA -0.173 4.196 4.350 0.031 0.000 0.261 210 T C 1.638 176.243 174.700 -0.159 0.000 1.130 210 T CA 2.104 64.171 62.100 -0.055 0.000 1.193 210 T CB -0.801 67.938 68.868 -0.215 0.000 0.864 210 T HN 0.363 nan 8.240 nan 0.000 0.410 211 F N 2.013 121.593 119.950 -0.617 0.000 2.154 211 F HA -0.065 4.480 4.527 0.030 0.000 0.301 211 F C 2.246 177.760 175.800 -0.477 0.000 1.087 211 F CA 1.424 58.826 58.000 -0.997 0.000 1.274 211 F CB -0.948 37.273 39.000 -1.299 0.000 1.009 211 F HN 0.179 nan 8.300 nan 0.000 0.485 212 G N 0.099 108.611 108.800 -0.480 0.000 2.514 212 G HA2 -0.320 3.659 3.960 0.031 0.000 0.217 212 G HA3 -0.320 3.659 3.960 0.031 0.000 0.217 212 G C 1.596 176.091 174.900 -0.676 0.000 1.198 212 G CA 1.216 45.983 45.100 -0.555 0.000 0.780 212 G HN 0.470 nan 8.290 nan 0.000 0.565 213 H N 0.381 119.154 119.070 -0.496 0.000 2.265 213 H HA -0.103 4.473 4.556 0.034 0.000 0.293 213 H C 2.995 178.130 175.328 -0.321 0.000 1.089 213 H CA 2.007 57.799 56.048 -0.426 0.000 1.244 213 H CB -0.850 28.794 29.762 -0.197 0.000 1.355 213 H HN 0.267 nan 8.280 nan 0.000 0.485 214 T N 1.206 115.700 114.554 -0.100 0.000 2.652 214 T HA -0.142 4.227 4.350 0.031 0.000 0.267 214 T C 2.200 176.800 174.700 -0.166 0.000 1.039 214 T CA 1.328 63.396 62.100 -0.054 0.000 1.153 214 T CB -0.480 68.478 68.868 0.151 0.000 0.863 214 T HN 0.089 nan 8.240 nan 0.000 0.428 215 I N 1.610 121.912 120.570 -0.448 0.000 2.361 215 I HA -0.133 4.055 4.170 0.031 0.000 0.251 215 I C 2.044 178.006 176.117 -0.257 0.000 1.133 215 I CA 1.200 62.217 61.300 -0.473 0.000 1.413 215 I CB -0.432 36.859 38.000 -1.180 0.000 1.073 215 I HN 0.221 nan 8.210 nan 0.000 0.424 216 D N 0.372 120.582 120.400 -0.317 0.000 2.117 216 D HA -0.211 4.447 4.640 0.031 0.000 0.197 216 D C 2.186 178.465 176.300 -0.034 0.000 0.987 216 D CA 2.170 56.062 54.000 -0.180 0.000 0.829 216 D CB -0.260 40.346 40.800 -0.323 0.000 0.961 216 D HN 0.524 nan 8.370 nan 0.000 0.460 217 I N -1.134 119.408 120.570 -0.046 0.000 2.252 217 I HA -0.107 4.082 4.170 0.031 0.000 0.245 217 I C 2.420 178.567 176.117 0.050 0.000 1.102 217 I CA 0.681 62.005 61.300 0.039 0.000 1.385 217 I CB -0.788 37.227 38.000 0.025 0.000 1.064 217 I HN 0.066 nan 8.210 nan 0.000 0.414 218 L N 1.232 122.464 121.223 0.015 0.000 2.043 218 L HA -0.266 4.092 4.340 0.031 0.000 0.212 218 L C 2.657 179.505 176.870 -0.036 0.000 1.075 218 L CA 1.994 56.840 54.840 0.009 0.000 0.752 218 L CB -0.702 41.396 42.059 0.065 0.000 0.891 218 L HN 0.305 nan 8.230 nan 0.000 0.432 219 Q N -1.926 117.884 119.800 0.016 0.000 1.990 219 Q HA -0.254 4.105 4.340 0.031 0.000 0.200 219 Q C 2.208 178.103 176.000 -0.175 0.000 0.980 219 Q CA 2.011 57.784 55.803 -0.049 0.000 0.832 219 Q CB -0.498 28.357 28.738 0.194 0.000 0.897 219 Q HN 0.644 nan 8.270 nan 0.000 0.427 220 Y N 0.528 120.780 120.300 -0.079 0.000 2.315 220 Y HA -0.220 4.348 4.550 0.031 0.000 0.288 220 Y C 1.856 177.623 175.900 -0.221 0.000 1.154 220 Y CA 1.382 59.444 58.100 -0.065 0.000 1.229 220 Y CB 0.104 38.555 38.460 -0.015 0.000 0.980 220 Y HN 0.097 nan 8.280 nan 0.000 0.540 221 M N -1.218 118.271 119.600 -0.186 0.000 2.248 221 M HA -0.088 4.411 4.480 0.031 0.000 0.265 221 M C 2.028 178.120 176.300 -0.347 0.000 1.079 221 M CA 1.801 56.954 55.300 -0.245 0.000 1.150 221 M CB -0.259 32.286 32.600 -0.093 0.000 1.366 221 M HN 0.349 nan 8.290 nan 0.000 0.433 222 T N -3.097 111.236 114.554 -0.368 0.000 3.100 222 T HA 0.116 4.484 4.350 0.031 0.000 0.253 222 T C 0.648 174.996 174.700 -0.587 0.000 1.118 222 T CA 0.354 62.223 62.100 -0.386 0.000 1.058 222 T CB -0.179 68.499 68.868 -0.317 0.000 0.953 222 T HN 0.287 nan 8.240 nan 0.000 0.515 223 S N 0.465 115.598 115.700 -0.946 0.000 3.711 223 S HA -0.089 4.400 4.470 0.031 0.000 0.374 223 S C -0.030 173.635 174.600 -1.558 0.000 0.969 223 S CA 0.614 57.886 58.200 -1.548 0.000 1.198 223 S CB -1.960 60.792 63.200 -0.747 0.000 0.903 223 S HN 1.113 nan 8.310 nan 0.000 0.493 224 S N 0.054 114.784 115.700 -1.617 0.000 2.582 224 S HA 0.596 5.084 4.470 0.031 0.000 0.287 224 S C -0.628 173.749 174.600 -0.372 0.000 1.146 224 S CA -0.764 57.013 58.200 -0.705 0.000 0.941 224 S CB 0.880 63.822 63.200 -0.430 0.000 1.115 224 S HN 0.334 nan 8.310 nan 0.000 0.458 225 Y N 2.392 122.807 120.300 0.191 0.000 2.295 225 Y HA 0.497 5.066 4.550 0.031 0.000 0.331 225 Y C 0.655 176.595 175.900 0.067 0.000 1.311 225 Y CA -0.619 57.603 58.100 0.203 0.000 1.430 225 Y CB 0.520 39.115 38.460 0.224 0.000 1.339 225 Y HN 0.597 nan 8.280 nan 0.000 0.552 226 F N -0.241 119.870 119.950 0.270 0.000 2.403 226 F HA 0.106 4.651 4.527 0.030 0.000 0.320 226 F C 1.221 177.099 175.800 0.129 0.000 1.176 226 F CA 0.551 58.658 58.000 0.179 0.000 1.206 226 F CB 1.212 40.341 39.000 0.214 0.000 1.235 226 F HN 0.473 nan 8.300 nan 0.000 0.565 227 S N 0.752 116.621 115.700 0.283 0.000 3.036 227 S HA 0.390 4.878 4.470 0.031 0.000 0.194 227 S C 0.221 174.920 174.600 0.165 0.000 0.797 227 S CA -0.169 58.131 58.200 0.167 0.000 0.822 227 S CB 0.247 63.502 63.200 0.091 0.000 0.810 227 S HN 0.523 nan 8.310 nan 0.000 0.629 228 R N 1.548 122.141 120.500 0.155 0.000 2.393 228 R HA 0.601 4.960 4.340 0.031 0.000 0.315 228 R C -0.585 175.775 176.300 0.100 0.000 0.952 228 R CA -0.329 55.832 56.100 0.102 0.000 0.842 228 R CB 1.595 31.927 30.300 0.054 0.000 1.163 228 R HN 0.581 nan 8.270 nan 0.000 0.450 229 I N -0.361 120.229 120.570 0.034 0.000 2.785 229 I HA 0.560 4.749 4.170 0.031 0.000 0.302 229 I C -1.244 174.778 176.117 -0.158 0.000 1.069 229 I CA -0.809 60.418 61.300 -0.122 0.000 1.045 229 I CB 2.675 40.626 38.000 -0.083 0.000 1.236 229 I HN 0.532 nan 8.210 nan 0.000 0.429 230 N N 4.128 122.652 118.700 -0.294 0.000 2.454 230 N HA 0.628 5.387 4.740 0.031 0.000 0.291 230 N C -1.671 173.712 175.510 -0.211 0.000 1.079 230 N CA -0.215 52.725 53.050 -0.182 0.000 0.893 230 N CB 2.440 40.854 38.487 -0.121 0.000 1.512 230 N HN 0.991 nan 8.380 nan 0.000 0.497 231 A N 3.242 126.003 122.820 -0.098 0.000 2.313 231 A HA 0.874 5.213 4.320 0.031 0.000 0.323 231 A C -0.621 176.950 177.584 -0.022 0.000 1.133 231 A CA -0.559 51.453 52.037 -0.041 0.000 0.847 231 A CB 1.313 20.302 19.000 -0.019 0.000 1.308 231 A HN 0.674 nan 8.150 nan 0.000 0.475 232 M N 0.989 120.605 119.600 0.027 0.000 2.322 232 M HA 0.395 4.893 4.480 0.031 0.000 0.286 232 M C -1.621 174.700 176.300 0.036 0.000 1.111 232 M CA -0.445 54.856 55.300 0.002 0.000 0.941 232 M CB 2.180 34.856 32.600 0.126 0.000 1.671 232 M HN 0.354 nan 8.290 nan 0.000 0.470 233 V N 3.007 122.830 119.914 -0.151 0.000 2.555 233 V HA 0.637 4.775 4.120 0.031 0.000 0.302 233 V C -1.181 174.794 176.094 -0.198 0.000 1.038 233 V CA -0.499 61.791 62.300 -0.017 0.000 0.887 233 V CB 2.081 33.930 31.823 0.044 0.000 0.991 233 V HN 0.632 nan 8.190 nan 0.000 0.434 234 F N 2.486 122.471 119.950 0.058 0.000 2.540 234 F HA 0.532 5.079 4.527 0.033 0.000 0.317 234 F C 0.302 176.130 175.800 0.046 0.000 1.104 234 F CA -0.715 57.321 58.000 0.061 0.000 0.913 234 F CB 1.902 40.960 39.000 0.096 0.000 1.170 234 F HN 0.361 nan 8.300 nan 0.000 0.450 235 N N 2.390 121.200 118.700 0.183 0.000 2.746 235 N HA 0.236 4.995 4.740 0.031 0.000 0.250 235 N C -0.507 175.082 175.510 0.131 0.000 1.146 235 N CA -0.008 53.118 53.050 0.126 0.000 0.828 235 N CB 0.480 39.003 38.487 0.060 0.000 1.158 235 N HN 0.737 nan 8.380 nan 0.000 0.519 236 N N 1.058 119.849 118.700 0.151 0.000 2.282 236 N HA 0.226 4.985 4.740 0.031 0.000 0.185 236 N C -0.309 175.271 175.510 0.118 0.000 1.099 236 N CA 0.305 53.436 53.050 0.136 0.000 0.878 236 N CB 0.757 39.329 38.487 0.142 0.000 0.993 236 N HN 0.362 nan 8.380 nan 0.000 0.481 237 I N 1.067 121.687 120.570 0.084 0.000 2.578 237 I HA 0.236 4.424 4.170 0.031 0.000 0.284 237 I C -1.986 174.181 176.117 0.083 0.000 1.156 237 I CA -1.784 59.565 61.300 0.083 0.000 1.165 237 I CB 1.346 39.332 38.000 -0.022 0.000 1.567 237 I HN -0.142 nan 8.210 nan 0.000 0.546 238 P HA -0.042 nan 4.420 nan 0.000 0.223 238 P C -0.078 177.259 177.300 0.062 0.000 1.151 238 P CA 1.022 64.161 63.100 0.064 0.000 0.787 238 P CB 0.330 32.063 31.700 0.055 0.000 0.788 239 E N -0.455 119.788 120.200 0.071 0.000 2.244 239 E HA 0.259 4.627 4.350 0.031 0.000 0.260 239 E C -0.479 176.168 176.600 0.077 0.000 0.884 239 E CA -0.531 55.905 56.400 0.060 0.000 0.777 239 E CB 1.501 31.231 29.700 0.050 0.000 1.197 239 E HN 0.116 nan 8.360 nan 0.000 0.416 240 Q N 1.455 121.289 119.800 0.055 0.000 2.260 240 Q HA 0.247 4.605 4.340 0.031 0.000 0.238 240 Q C -0.574 175.448 176.000 0.036 0.000 0.948 240 Q CA -0.454 55.386 55.803 0.061 0.000 0.895 240 Q CB 1.344 30.096 28.738 0.024 0.000 1.218 240 Q HN 0.343 nan 8.270 nan 0.000 0.470 241 E N 1.166 121.400 120.200 0.057 0.000 2.197 241 E HA 0.243 4.612 4.350 0.031 0.000 0.281 241 E C -1.156 175.450 176.600 0.010 0.000 0.995 241 E CA -0.321 56.100 56.400 0.035 0.000 0.808 241 E CB 0.699 30.432 29.700 0.055 0.000 1.093 241 E HN 0.401 nan 8.360 nan 0.000 0.394 242 L N 5.098 126.315 121.223 -0.010 0.000 2.426 242 L HA 0.242 4.600 4.340 0.031 0.000 0.271 242 L C -0.118 176.750 176.870 -0.005 0.000 1.169 242 L CA -0.266 54.560 54.840 -0.024 0.000 0.836 242 L CB -0.036 42.005 42.059 -0.031 0.000 1.112 242 L HN 0.567 nan 8.230 nan 0.000 0.465 243 I N -1.102 119.465 120.570 -0.005 0.000 2.969 243 I HA 0.535 4.724 4.170 0.031 0.000 0.307 243 I C -0.430 175.686 176.117 -0.001 0.000 1.149 243 I CA -0.911 60.393 61.300 0.006 0.000 1.008 243 I CB 1.426 39.440 38.000 0.023 0.000 1.232 243 I HN 0.501 nan 8.210 nan 0.000 0.435 244 D N 1.781 122.183 120.400 0.003 0.000 2.475 244 D HA 0.216 4.874 4.640 0.031 0.000 0.286 244 D C 0.615 176.916 176.300 0.002 0.000 1.205 244 D CA 0.090 54.090 54.000 -0.001 0.000 1.092 244 D CB 0.252 41.052 40.800 0.000 0.000 1.147 244 D HN 0.569 nan 8.370 nan 0.000 0.575 245 E N -0.087 120.114 120.200 0.001 0.000 2.028 245 E HA -0.107 4.262 4.350 0.031 0.000 0.191 245 E C 2.225 178.831 176.600 0.011 0.000 0.988 245 E CA 0.943 57.345 56.400 0.003 0.000 0.799 245 E CB -0.382 29.319 29.700 0.000 0.000 0.755 245 E HN 0.367 nan 8.360 nan 0.000 0.447 246 R N -0.432 120.074 120.500 0.010 0.000 2.096 246 R HA -0.093 4.266 4.340 0.031 0.000 0.240 246 R C 1.310 177.622 176.300 0.020 0.000 1.139 246 R CA 1.538 57.646 56.100 0.014 0.000 0.952 246 R CB -0.203 30.104 30.300 0.011 0.000 0.854 246 R HN 0.358 nan 8.270 nan 0.000 0.436 247 G N -0.484 108.329 108.800 0.020 0.000 2.330 247 G HA2 -0.147 3.832 3.960 0.031 0.000 0.125 247 G HA3 -0.147 3.832 3.960 0.031 0.000 0.125 247 G C -0.997 173.918 174.900 0.025 0.000 1.060 247 G CA -0.761 44.355 45.100 0.028 0.000 0.743 247 G HN 0.220 nan 8.290 nan 0.000 0.480 248 N N 0.541 119.252 118.700 0.019 0.000 2.372 248 N HA 0.370 5.129 4.740 0.031 0.000 0.291 248 N C 0.020 175.539 175.510 0.015 0.000 1.024 248 N CA -0.757 52.302 53.050 0.016 0.000 0.873 248 N CB 1.428 39.922 38.487 0.012 0.000 1.206 248 N HN 0.210 nan 8.380 nan 0.000 0.486 249 R N 1.856 122.366 120.500 0.016 0.000 2.404 249 R HA 0.105 4.463 4.340 0.031 0.000 0.315 249 R C 0.728 177.033 176.300 0.009 0.000 1.032 249 R CA -0.405 55.704 56.100 0.015 0.000 0.992 249 R CB 0.554 30.864 30.300 0.018 0.000 0.959 249 R HN 0.376 nan 8.270 nan 0.000 0.428 250 L N 2.701 123.927 121.223 0.005 0.000 2.762 250 L HA 0.051 4.410 4.340 0.031 0.000 0.250 250 L C 1.061 177.932 176.870 0.002 0.000 1.160 250 L CA 0.647 55.487 54.840 0.001 0.000 0.951 250 L CB -1.594 40.463 42.059 -0.003 0.000 1.148 250 L HN 1.010 nan 8.230 nan 0.000 0.424 251 G N 1.666 110.469 108.800 0.005 0.000 2.334 251 G HA2 -0.218 3.761 3.960 0.031 0.000 0.279 251 G HA3 -0.218 3.761 3.960 0.031 0.000 0.279 251 G C 0.134 175.036 174.900 0.003 0.000 0.918 251 G CA 0.779 45.882 45.100 0.005 0.000 1.314 251 G HN 0.594 nan 8.290 nan 0.000 0.463 252 Q N -0.325 119.477 119.800 0.003 0.000 2.597 252 Q HA 0.359 4.718 4.340 0.031 0.000 0.227 252 Q C -0.145 175.853 176.000 -0.003 0.000 0.803 252 Q CA -0.512 55.290 55.803 -0.001 0.000 1.030 252 Q CB 0.713 29.448 28.738 -0.005 0.000 1.559 252 Q HN 0.616 nan 8.270 nan 0.000 0.481 253 R N 1.101 121.602 120.500 0.001 0.000 2.573 253 R HA 0.868 5.227 4.340 0.031 0.000 0.272 253 R C -0.347 175.948 176.300 -0.010 0.000 1.009 253 R CA -0.683 55.418 56.100 0.002 0.000 1.059 253 R CB 1.571 31.881 30.300 0.016 0.000 1.112 253 R HN 0.472 nan 8.270 nan 0.000 0.517 254 V N -1.368 118.535 119.914 -0.019 0.000 2.925 254 V HA 0.515 4.654 4.120 0.031 0.000 0.311 254 V C -2.728 173.355 176.094 -0.019 0.000 1.104 254 V CA -2.957 59.324 62.300 -0.033 0.000 0.954 254 V CB 1.942 33.718 31.823 -0.079 0.000 1.022 254 V HN 0.612 nan 8.190 nan 0.000 0.427 255 P HA 0.419 nan 4.420 nan 0.000 0.280 255 P C -1.155 176.165 177.300 0.033 0.000 1.244 255 P CA -0.276 62.834 63.100 0.017 0.000 0.784 255 P CB 0.727 32.438 31.700 0.018 0.000 0.913 256 K N 1.681 122.117 120.400 0.059 0.000 2.604 256 K HA 0.283 4.622 4.320 0.031 0.000 0.247 256 K C 0.178 176.819 176.600 0.067 0.000 0.956 256 K CA -0.329 56.024 56.287 0.109 0.000 0.896 256 K CB 0.605 33.206 32.500 0.167 0.000 1.131 256 K HN 0.412 nan 8.250 nan 0.000 0.440 257 T N -0.579 114.006 114.554 0.051 0.000 3.272 257 T HA 0.156 4.525 4.350 0.031 0.000 0.250 257 T C 0.402 175.086 174.700 -0.027 0.000 1.082 257 T CA -0.295 61.811 62.100 0.010 0.000 0.968 257 T CB -0.037 68.833 68.868 0.003 0.000 1.015 257 T HN 0.126 nan 8.240 nan 0.000 0.563 258 V N 2.477 122.363 119.914 -0.046 0.000 2.667 258 V HA 0.460 4.599 4.120 0.031 0.000 0.308 258 V C -2.394 173.605 176.094 -0.157 0.000 1.048 258 V CA -2.618 59.593 62.300 -0.148 0.000 0.928 258 V CB 2.139 33.788 31.823 -0.290 0.000 1.004 258 V HN 0.154 nan 8.190 nan 0.000 0.444 259 P HA 0.127 nan 4.420 nan 0.000 0.265 259 P C -0.615 176.642 177.300 -0.072 0.000 1.193 259 P CA 0.156 63.229 63.100 -0.045 0.000 0.765 259 P CB 0.329 32.040 31.700 0.018 0.000 0.823 260 D N -0.466 119.972 120.400 0.063 0.000 2.469 260 D HA 0.148 4.806 4.640 0.031 0.000 0.215 260 D C -0.276 176.137 176.300 0.189 0.000 1.154 260 D CA -0.027 54.039 54.000 0.110 0.000 0.832 260 D CB -0.154 40.699 40.800 0.088 0.000 1.008 260 D HN 0.396 nan 8.370 nan 0.000 0.506 261 H N -0.884 118.246 119.070 0.101 0.000 3.121 261 H HA 0.451 5.025 4.556 0.030 0.000 0.337 261 H C -2.326 173.107 175.328 0.175 0.000 1.198 261 H CA -1.059 55.027 56.048 0.065 0.000 1.274 261 H CB 1.585 31.258 29.762 -0.148 0.000 1.954 261 H HN 0.031 nan 8.280 nan 0.000 0.531 262 L N 5.020 126.188 121.223 -0.092 0.000 2.442 262 L HA 0.443 4.802 4.340 0.031 0.000 0.261 262 L C -1.899 175.026 176.870 0.092 0.000 1.000 262 L CA -0.630 54.233 54.840 0.038 0.000 0.882 262 L CB 0.590 42.530 42.059 -0.199 0.000 1.207 262 L HN 0.454 nan 8.230 nan 0.000 0.443 263 L N 5.016 126.413 121.223 0.289 0.000 2.410 263 L HA 0.443 4.802 4.340 0.031 0.000 0.273 263 L C -0.188 176.794 176.870 0.187 0.000 1.152 263 L CA 0.753 55.741 54.840 0.246 0.000 0.855 263 L CB 0.531 42.773 42.059 0.305 0.000 1.129 263 L HN 0.684 nan 8.230 nan 0.000 0.463 264 F N 2.754 122.706 119.950 0.003 0.000 2.691 264 F HA 0.744 5.290 4.527 0.031 0.000 0.334 264 F C -0.679 175.135 175.800 0.024 0.000 1.107 264 F CA -0.430 57.533 58.000 -0.062 0.000 0.991 264 F CB 1.563 40.463 39.000 -0.167 0.000 1.400 264 F HN 0.507 nan 8.300 nan 0.000 0.503 265 Q N 1.404 120.449 119.800 -1.259 0.000 2.837 265 Q HA 0.506 4.865 4.340 0.031 0.000 0.239 265 Q C -1.422 174.136 176.000 -0.736 0.000 1.001 265 Q CA -0.057 55.368 55.803 -0.631 0.000 0.960 265 Q CB 1.484 30.055 28.738 -0.279 0.000 1.923 265 Q HN 1.399 nan 8.270 nan 0.000 0.471 266 G N 0.562 109.230 108.800 -0.220 0.000 2.344 266 G HA2 0.454 4.432 3.960 0.031 0.000 0.282 266 G HA3 0.454 4.432 3.960 0.031 0.000 0.282 266 G C -1.358 173.650 174.900 0.179 0.000 1.281 266 G CA 0.068 45.167 45.100 -0.003 0.000 0.877 266 G HN 0.913 nan 8.290 nan 0.000 0.494 267 T N -1.533 113.156 114.554 0.224 0.000 2.893 267 T HA 0.746 5.115 4.350 0.031 0.000 0.291 267 T C -0.259 174.405 174.700 -0.060 0.000 1.028 267 T CA -0.689 61.456 62.100 0.075 0.000 0.995 267 T CB 1.740 70.632 68.868 0.041 0.000 1.051 267 T HN 0.602 nan 8.240 nan 0.000 0.470 268 L N 3.084 124.177 121.223 -0.216 0.000 2.375 268 L HA 0.308 4.667 4.340 0.031 0.000 0.271 268 L C 1.355 178.134 176.870 -0.151 0.000 1.107 268 L CA -0.966 53.668 54.840 -0.343 0.000 0.806 268 L CB 1.032 42.876 42.059 -0.358 0.000 1.146 268 L HN 0.649 nan 8.230 nan 0.000 0.447 269 L N 2.446 123.604 121.223 -0.109 0.000 2.012 269 L HA -0.161 4.198 4.340 0.031 0.000 0.210 269 L C 0.759 177.599 176.870 -0.050 0.000 1.073 269 L CA 1.556 56.379 54.840 -0.028 0.000 0.748 269 L CB -0.547 41.531 42.059 0.033 0.000 0.891 269 L HN 0.600 nan 8.230 nan 0.000 0.431 270 N N 0.007 118.649 118.700 -0.097 0.000 2.416 270 N HA 0.373 5.132 4.740 0.031 0.000 0.265 270 N C 0.846 176.303 175.510 -0.088 0.000 1.195 270 N CA 0.918 53.910 53.050 -0.096 0.000 0.943 270 N CB 0.350 38.752 38.487 -0.141 0.000 1.115 270 N HN 0.378 nan 8.380 nan 0.000 0.481 271 G N 2.931 111.697 108.800 -0.056 0.000 2.155 271 G HA2 -0.409 3.569 3.960 0.031 0.000 0.257 271 G HA3 -0.409 3.569 3.960 0.031 0.000 0.257 271 G C 0.341 175.217 174.900 -0.040 0.000 0.983 271 G CA 0.250 45.323 45.100 -0.045 0.000 0.676 271 G HN 1.008 nan 8.290 nan 0.000 0.528 272 N N -1.747 116.928 118.700 -0.041 0.000 2.725 272 N HA -0.197 4.562 4.740 0.031 0.000 0.251 272 N C 0.188 175.680 175.510 -0.031 0.000 1.031 272 N CA 0.377 53.410 53.050 -0.028 0.000 0.720 272 N CB -0.784 37.697 38.487 -0.011 0.000 0.930 272 N HN 0.575 nan 8.380 nan 0.000 0.543 273 V N 2.016 121.894 119.914 -0.059 0.000 2.439 273 V HA 0.183 4.322 4.120 0.031 0.000 0.271 273 V C -1.723 174.353 176.094 -0.029 0.000 1.040 273 V CA -0.752 61.515 62.300 -0.054 0.000 1.002 273 V CB 1.002 32.768 31.823 -0.095 0.000 1.000 273 V HN 0.213 nan 8.190 nan 0.000 0.477 274 P HA 0.085 nan 4.420 nan 0.000 0.263 274 P C -0.663 176.664 177.300 0.045 0.000 1.195 274 P CA 0.351 63.467 63.100 0.027 0.000 0.762 274 P CB 0.491 32.208 31.700 0.029 0.000 0.799 275 V N 3.490 123.460 119.914 0.093 0.000 2.483 275 V HA 0.378 4.517 4.120 0.031 0.000 0.297 275 V C 0.175 176.364 176.094 0.159 0.000 1.027 275 V CA -0.340 62.057 62.300 0.161 0.000 0.855 275 V CB 1.896 33.921 31.823 0.337 0.000 0.995 275 V HN 0.474 nan 8.190 nan 0.000 0.424 276 S N 3.358 119.140 115.700 0.136 0.000 2.651 276 S HA 0.799 5.288 4.470 0.031 0.000 0.291 276 S C -0.536 174.184 174.600 0.200 0.000 1.141 276 S CA -0.184 58.090 58.200 0.124 0.000 1.027 276 S CB 1.377 64.624 63.200 0.078 0.000 1.043 276 S HN 0.859 nan 8.310 nan 0.000 0.530 277 C N 0.870 120.298 119.300 0.213 0.000 3.332 277 C HA 0.922 5.401 4.460 0.031 0.000 0.329 277 C C -0.713 174.381 174.990 0.173 0.000 1.434 277 C CA -0.407 58.771 59.018 0.266 0.000 1.314 277 C CB 1.608 29.692 27.740 0.573 0.000 1.664 277 C HN 0.887 nan 8.230 nan 0.000 0.457 278 S N 0.232 115.999 115.700 0.111 0.000 2.669 278 S HA 0.609 5.098 4.470 0.031 0.000 0.304 278 S C -2.199 172.261 174.600 -0.234 0.000 1.021 278 S CA -0.352 57.856 58.200 0.013 0.000 0.854 278 S CB 0.399 63.606 63.200 0.011 0.000 1.048 278 S HN 0.517 nan 8.310 nan 0.000 0.452 279 F N 3.264 122.996 119.950 -0.363 0.000 2.716 279 F HA 0.437 4.983 4.527 0.031 0.000 0.354 279 F C 0.171 175.628 175.800 -0.572 0.000 1.168 279 F CA -0.571 57.218 58.000 -0.352 0.000 1.045 279 F CB 1.674 40.533 39.000 -0.234 0.000 1.311 279 F HN 0.466 nan 8.300 nan 0.000 0.477 280 K N 1.566 121.852 120.400 -0.189 0.000 2.412 280 K HA 0.218 4.557 4.320 0.031 0.000 0.281 280 K C 1.330 177.953 176.600 0.038 0.000 1.027 280 K CA 0.423 56.707 56.287 -0.006 0.000 0.989 280 K CB 1.091 33.630 32.500 0.066 0.000 0.935 280 K HN 0.864 nan 8.250 nan 0.000 0.475 281 G N 2.737 111.605 108.800 0.114 0.000 2.476 281 G HA2 -0.132 3.846 3.960 0.031 0.000 0.218 281 G HA3 -0.132 3.846 3.960 0.031 0.000 0.218 281 G C 0.655 175.638 174.900 0.137 0.000 1.164 281 G CA 1.173 46.370 45.100 0.161 0.000 0.768 281 G HN 0.832 nan 8.290 nan 0.000 0.560 282 G N -1.359 107.491 108.800 0.083 0.000 2.565 282 G HA2 0.383 4.362 3.960 0.031 0.000 0.142 282 G HA3 0.383 4.362 3.960 0.031 0.000 0.142 282 G C -0.928 174.020 174.900 0.081 0.000 1.181 282 G CA -0.591 44.547 45.100 0.064 0.000 1.066 282 G HN 0.280 nan 8.290 nan 0.000 0.530 283 K N 1.144 121.613 120.400 0.115 0.000 2.276 283 K HA 0.382 4.721 4.320 0.031 0.000 0.259 283 K C -2.336 174.375 176.600 0.186 0.000 1.001 283 K CA -0.988 55.382 56.287 0.138 0.000 0.927 283 K CB 0.590 33.181 32.500 0.152 0.000 0.969 283 K HN 0.106 nan 8.250 nan 0.000 0.490 284 P HA -0.036 nan 4.420 nan 0.000 0.271 284 P C -0.209 177.163 177.300 0.121 0.000 1.216 284 P CA -0.240 62.954 63.100 0.156 0.000 0.776 284 P CB 0.587 32.379 31.700 0.153 0.000 0.881 285 T N 0.999 115.608 114.554 0.091 0.000 2.734 285 T HA 0.105 4.474 4.350 0.031 0.000 0.314 285 T C 0.182 174.924 174.700 0.071 0.000 1.057 285 T CA -0.360 61.781 62.100 0.068 0.000 1.047 285 T CB 0.110 69.008 68.868 0.050 0.000 0.991 285 T HN 0.200 nan 8.240 nan 0.000 0.540 286 K N 1.862 122.297 120.400 0.058 0.000 2.297 286 K HA 0.201 4.540 4.320 0.031 0.000 0.286 286 K C 1.023 177.661 176.600 0.063 0.000 1.053 286 K CA -0.769 55.564 56.287 0.076 0.000 0.940 286 K CB 0.741 33.279 32.500 0.062 0.000 1.019 286 K HN 0.496 nan 8.250 nan 0.000 0.475 287 K N 2.092 122.556 120.400 0.106 0.000 2.352 287 K HA 0.065 4.404 4.320 0.031 0.000 0.194 287 K C 0.402 176.835 176.600 -0.279 0.000 1.038 287 K CA 0.738 56.997 56.287 -0.047 0.000 1.023 287 K CB 0.389 32.881 32.500 -0.013 0.000 0.840 287 K HN 0.449 nan 8.250 nan 0.000 0.519 288 F N 0.764 120.722 119.950 0.012 0.000 2.791 288 F HA 0.241 4.795 4.527 0.044 0.000 0.316 288 F C -0.104 175.698 175.800 0.004 0.000 1.134 288 F CA -0.263 57.742 58.000 0.008 0.000 1.222 288 F CB 0.964 39.967 39.000 0.006 0.000 1.034 288 F HN -0.310 nan 8.300 nan 0.000 0.516 289 T N -0.665 113.963 114.554 0.123 0.000 2.886 289 T HA 0.241 4.610 4.350 0.031 0.000 0.330 289 T C -0.556 174.165 174.700 0.035 0.000 1.488 289 T CA -1.178 60.966 62.100 0.073 0.000 1.054 289 T CB 2.383 71.293 68.868 0.070 0.000 1.348 289 T HN -0.348 nan 8.240 nan 0.000 0.489 290 K N 1.651 122.064 120.400 0.022 0.000 2.344 290 K HA 0.209 4.548 4.320 0.031 0.000 0.260 290 K C 0.929 177.526 176.600 -0.005 0.000 0.988 290 K CA -0.126 56.167 56.287 0.010 0.000 0.909 290 K CB 0.314 32.824 32.500 0.016 0.000 0.968 290 K HN 0.441 nan 8.250 nan 0.000 0.505 291 N N -0.070 118.620 118.700 -0.016 0.000 2.409 291 N HA -0.007 4.752 4.740 0.031 0.000 0.174 291 N C -0.168 175.293 175.510 -0.082 0.000 1.037 291 N CA 0.261 53.288 53.050 -0.039 0.000 0.898 291 N CB 0.083 38.555 38.487 -0.025 0.000 1.010 291 N HN 0.236 nan 8.380 nan 0.000 0.445 292 L N 1.123 122.307 121.223 -0.066 0.000 2.325 292 L HA 0.508 4.867 4.340 0.031 0.000 0.281 292 L C -1.307 175.527 176.870 -0.060 0.000 1.004 292 L CA -0.579 54.209 54.840 -0.087 0.000 0.823 292 L CB 1.687 43.710 42.059 -0.060 0.000 1.236 292 L HN -0.284 nan 8.230 nan 0.000 0.415 293 V N 6.660 126.526 119.914 -0.080 0.000 2.612 293 V HA 0.458 4.597 4.120 0.031 0.000 0.301 293 V C -0.353 175.714 176.094 -0.045 0.000 1.059 293 V CA -0.415 61.860 62.300 -0.042 0.000 0.886 293 V CB 1.848 33.647 31.823 -0.039 0.000 1.007 293 V HN 0.567 nan 8.190 nan 0.000 0.426 294 I N 3.266 123.827 120.570 -0.014 0.000 2.502 294 I HA 0.340 4.528 4.170 0.031 0.000 0.276 294 I C -0.411 175.690 176.117 -0.027 0.000 1.057 294 I CA -0.099 61.191 61.300 -0.018 0.000 1.163 294 I CB 1.370 39.370 38.000 -0.001 0.000 1.288 294 I HN 0.533 nan 8.210 nan 0.000 0.479 295 D N 6.520 126.869 120.400 -0.084 0.000 3.110 295 D HA 0.267 4.926 4.640 0.031 0.000 0.254 295 D C 0.569 176.645 176.300 -0.374 0.000 1.283 295 D CA -0.264 53.644 54.000 -0.153 0.000 0.944 295 D CB 0.132 40.853 40.800 -0.132 0.000 1.066 295 D HN 0.356 nan 8.370 nan 0.000 0.496 296 I N 2.998 123.462 120.570 -0.176 0.000 2.948 296 I HA -0.129 4.060 4.170 0.031 0.000 0.284 296 I C 1.044 177.118 176.117 -0.072 0.000 1.181 296 I CA 0.404 61.616 61.300 -0.146 0.000 1.372 296 I CB -0.075 37.898 38.000 -0.045 0.000 1.443 296 I HN 0.128 nan 8.210 nan 0.000 0.554 297 H N 4.862 123.945 119.070 0.023 0.000 2.490 297 H HA 0.764 5.338 4.556 0.031 0.000 0.354 297 H C 0.596 175.934 175.328 0.016 0.000 1.365 297 H CA -0.709 55.352 56.048 0.022 0.000 1.413 297 H CB 1.181 30.951 29.762 0.014 0.000 1.631 297 H HN 0.676 nan 8.280 nan 0.000 0.607 298 G N -1.420 107.477 108.800 0.161 0.000 2.550 298 G HA2 0.269 4.247 3.960 0.031 0.000 0.293 298 G HA3 0.269 4.247 3.960 0.031 0.000 0.293 298 G C 0.516 175.441 174.900 0.043 0.000 1.402 298 G CA -0.005 45.142 45.100 0.079 0.000 0.784 298 G HN 0.574 nan 8.290 nan 0.000 0.482 299 T N -2.300 112.265 114.554 0.019 0.000 2.976 299 T HA 0.150 4.519 4.350 0.031 0.000 0.257 299 T C 1.713 176.407 174.700 -0.010 0.000 1.051 299 T CA 1.126 63.227 62.100 0.001 0.000 1.141 299 T CB 0.060 68.924 68.868 -0.006 0.000 0.881 299 T HN 0.342 nan 8.240 nan 0.000 0.461 300 K N 0.634 121.024 120.400 -0.016 0.000 2.354 300 K HA 0.492 4.830 4.320 0.031 0.000 0.194 300 K C 0.652 177.231 176.600 -0.036 0.000 1.038 300 K CA 0.081 56.343 56.287 -0.041 0.000 1.052 300 K CB 0.951 33.405 32.500 -0.076 0.000 0.861 300 K HN 0.529 nan 8.250 nan 0.000 0.535 301 G N 0.377 109.183 108.800 0.010 0.000 2.377 301 G HA2 0.122 4.100 3.960 0.031 0.000 0.297 301 G HA3 0.122 4.100 3.960 0.031 0.000 0.297 301 G C -1.880 173.088 174.900 0.113 0.000 1.547 301 G CA -0.847 44.287 45.100 0.057 0.000 0.833 301 G HN -0.124 nan 8.290 nan 0.000 0.583 302 D N -0.990 119.497 120.400 0.144 0.000 2.539 302 D HA 0.840 5.498 4.640 0.031 0.000 0.276 302 D C 0.076 176.512 176.300 0.227 0.000 1.206 302 D CA -0.266 53.846 54.000 0.186 0.000 1.081 302 D CB 1.568 42.487 40.800 0.200 0.000 1.142 302 D HN 0.569 nan 8.370 nan 0.000 0.595 303 L N -1.340 120.012 121.223 0.215 0.000 2.672 303 L HA 0.431 4.789 4.340 0.031 0.000 0.256 303 L C -1.600 175.379 176.870 0.182 0.000 0.946 303 L CA -0.500 54.476 54.840 0.227 0.000 0.889 303 L CB 1.792 43.948 42.059 0.162 0.000 1.441 303 L HN 0.284 nan 8.230 nan 0.000 0.418 304 K N 2.847 123.384 120.400 0.227 0.000 2.367 304 K HA 0.755 5.094 4.320 0.031 0.000 0.272 304 K C -2.068 174.655 176.600 0.205 0.000 1.046 304 K CA -0.774 55.633 56.287 0.200 0.000 0.895 304 K CB 2.159 34.796 32.500 0.228 0.000 1.512 304 K HN 0.641 nan 8.250 nan 0.000 0.433 305 L N 2.230 123.557 121.223 0.174 0.000 2.849 305 L HA 0.223 4.581 4.340 0.031 0.000 0.256 305 L C -0.860 176.055 176.870 0.075 0.000 0.951 305 L CA -0.277 54.624 54.840 0.102 0.000 1.003 305 L CB 1.853 43.941 42.059 0.049 0.000 1.408 305 L HN 0.742 nan 8.230 nan 0.000 0.463 306 E N 1.329 121.582 120.200 0.087 0.000 2.950 306 E HA 0.870 5.239 4.350 0.031 0.000 0.234 306 E C 0.004 176.583 176.600 -0.035 0.000 0.936 306 E CA -0.432 56.005 56.400 0.061 0.000 1.114 306 E CB 1.981 31.788 29.700 0.178 0.000 1.555 306 E HN 0.641 nan 8.360 nan 0.000 0.488 307 G N 0.238 109.022 108.800 -0.027 0.000 2.392 307 G HA2 -0.035 3.944 3.960 0.031 0.000 0.677 307 G HA3 -0.035 3.944 3.960 0.031 0.000 0.677 307 G C -1.429 173.459 174.900 -0.018 0.000 1.334 307 G CA -0.719 44.351 45.100 -0.050 0.000 0.961 307 G HN 0.390 nan 8.290 nan 0.000 0.616 308 D N -0.324 120.075 120.400 -0.002 0.000 2.627 308 D HA 0.739 5.398 4.640 0.031 0.000 0.259 308 D C 0.859 177.185 176.300 0.043 0.000 1.164 308 D CA 0.627 54.637 54.000 0.016 0.000 1.087 308 D CB 1.341 42.156 40.800 0.024 0.000 1.217 308 D HN 1.993 nan 8.370 nan 0.000 0.630 309 A N 0.086 122.943 122.820 0.063 0.000 1.786 309 A HA -0.017 4.322 4.320 0.031 0.000 0.237 309 A C 0.910 178.588 177.584 0.156 0.000 1.309 309 A CA 0.635 52.748 52.037 0.127 0.000 0.713 309 A CB -1.832 17.254 19.000 0.143 0.000 1.194 309 A HN 0.658 nan 8.150 nan 0.000 0.252 310 G N 0.837 109.650 108.800 0.021 0.000 2.729 310 G HA2 0.346 4.325 3.960 0.031 0.000 0.275 310 G HA3 0.346 4.325 3.960 0.031 0.000 0.275 310 G C -0.139 174.497 174.900 -0.439 0.000 0.677 310 G CA 0.560 45.554 45.100 -0.177 0.000 2.102 310 G HN 0.975 nan 8.290 nan 0.000 0.567 311 F N 0.079 120.005 119.950 -0.040 0.000 3.065 311 F HA 0.367 4.909 4.527 0.026 0.000 0.383 311 F C 1.159 176.944 175.800 -0.025 0.000 1.259 311 F CA -0.572 57.406 58.000 -0.037 0.000 1.217 311 F CB 0.520 39.487 39.000 -0.055 0.000 2.042 311 F HN 0.285 nan 8.300 nan 0.000 0.641 312 A N 0.776 123.645 122.820 0.081 0.000 1.948 312 A HA -0.229 4.109 4.320 0.031 0.000 0.220 312 A C 2.364 179.983 177.584 0.058 0.000 1.177 312 A CA 2.314 54.383 52.037 0.054 0.000 0.636 312 A CB -0.332 18.685 19.000 0.028 0.000 0.815 312 A HN 0.651 nan 8.150 nan 0.000 0.449 313 E N 0.682 120.878 120.200 -0.008 0.000 2.160 313 E HA -0.187 4.182 4.350 0.031 0.000 0.195 313 E C 1.123 177.769 176.600 0.076 0.000 0.991 313 E CA 1.741 58.103 56.400 -0.064 0.000 0.810 313 E CB -0.564 28.866 29.700 -0.450 0.000 0.742 313 E HN 0.927 nan 8.360 nan 0.000 0.466 314 I N -1.713 118.937 120.570 0.133 0.000 3.569 314 I HA 0.398 4.587 4.170 0.031 0.000 0.334 314 I C -0.198 176.012 176.117 0.155 0.000 1.570 314 I CA -0.881 60.525 61.300 0.177 0.000 1.082 314 I CB 1.126 39.270 38.000 0.240 0.000 1.323 314 I HN -0.024 nan 8.210 nan 0.000 0.489 315 S N 1.259 117.048 115.700 0.148 0.000 2.521 315 S HA 0.521 5.010 4.470 0.031 0.000 0.295 315 S C -0.730 173.932 174.600 0.104 0.000 1.098 315 S CA -0.664 57.604 58.200 0.114 0.000 0.999 315 S CB 1.244 64.496 63.200 0.085 0.000 1.034 315 S HN 0.371 nan 8.310 nan 0.000 0.483 316 N N 4.173 122.937 118.700 0.105 0.000 2.411 316 N HA 0.351 5.109 4.740 0.031 0.000 0.259 316 N C -0.763 174.628 175.510 -0.198 0.000 1.103 316 N CA -0.036 53.062 53.050 0.080 0.000 0.954 316 N CB -0.087 38.552 38.487 0.254 0.000 1.085 316 N HN 0.637 nan 8.380 nan 0.000 0.485 317 L N 1.582 122.409 121.223 -0.660 0.000 2.331 317 L HA 0.587 4.946 4.340 0.031 0.000 0.268 317 L C -0.087 176.370 176.870 -0.689 0.000 1.015 317 L CA -1.308 53.157 54.840 -0.625 0.000 0.807 317 L CB 1.456 43.181 42.059 -0.557 0.000 1.293 317 L HN 0.055 nan 8.230 nan 0.000 0.451 318 V N 2.389 122.040 119.914 -0.438 0.000 2.293 318 V HA 0.180 4.319 4.120 0.031 0.000 0.275 318 V C -0.159 175.763 176.094 -0.287 0.000 1.021 318 V CA -0.391 61.661 62.300 -0.413 0.000 0.815 318 V CB 1.387 32.834 31.823 -0.628 0.000 1.025 318 V HN 0.414 nan 8.190 nan 0.000 0.448 319 L N 7.620 128.866 121.223 0.038 0.000 2.462 319 L HA 0.350 4.709 4.340 0.031 0.000 0.283 319 L C -0.184 176.782 176.870 0.162 0.000 1.166 319 L CA 0.431 55.365 54.840 0.157 0.000 0.964 319 L CB -0.730 41.489 42.059 0.268 0.000 1.294 319 L HN 0.484 nan 8.230 nan 0.000 0.449 320 Y N 4.611 125.039 120.300 0.214 0.000 2.385 320 Y HA 0.392 4.958 4.550 0.028 0.000 0.346 320 Y C -0.184 175.918 175.900 0.336 0.000 1.270 320 Y CA 0.516 58.727 58.100 0.185 0.000 1.472 320 Y CB 0.528 39.050 38.460 0.103 0.000 1.354 320 Y HN 0.583 nan 8.280 nan 0.000 0.611 321 Y N -1.758 118.694 120.300 0.252 0.000 2.365 321 Y HA 0.386 4.953 4.550 0.029 0.000 0.327 321 Y C -0.835 175.186 175.900 0.202 0.000 1.356 321 Y CA -1.026 57.188 58.100 0.189 0.000 1.331 321 Y CB -0.235 38.296 38.460 0.118 0.000 1.298 321 Y HN 0.608 nan 8.280 nan 0.000 0.456 322 S N 3.301 119.161 115.700 0.267 0.000 2.521 322 S HA 1.026 5.514 4.470 0.031 0.000 0.278 322 S C 0.468 175.344 174.600 0.461 0.000 1.140 322 S CA 0.115 58.453 58.200 0.231 0.000 1.028 322 S CB 1.131 64.409 63.200 0.129 0.000 1.203 322 S HN 2.587 nan 8.310 nan 0.000 0.491 323 G N -1.468 107.456 108.800 0.207 0.000 2.331 323 G HA2 0.310 4.289 3.960 0.031 0.000 0.402 323 G HA3 0.310 4.289 3.960 0.031 0.000 0.402 323 G C -0.239 174.457 174.900 -0.340 0.000 1.275 323 G CA -0.036 44.992 45.100 -0.119 0.000 1.003 323 G HN 1.774 nan 8.290 nan 0.000 0.500 324 T N 1.100 115.230 114.554 -0.706 0.000 2.781 324 T HA -0.161 4.207 4.350 0.031 0.000 0.476 324 T C 1.169 175.770 174.700 -0.165 0.000 0.785 324 T CA 1.362 63.233 62.100 -0.382 0.000 2.497 324 T CB -0.681 68.059 68.868 -0.214 0.000 1.663 324 T HN 0.850 nan 8.240 nan 0.000 0.547 349 I N 1.198 121.783 120.570 0.024 0.000 2.836 349 I HA 0.176 4.365 4.170 0.031 0.000 0.285 349 I C 0.745 176.888 176.117 0.044 0.000 1.174 349 I CA 0.788 62.111 61.300 0.039 0.000 1.405 349 I CB 0.251 38.290 38.000 0.065 0.000 1.385 349 I HN 0.149 nan 8.210 nan 0.000 0.594 350 M N 4.143 123.754 119.600 0.018 0.000 2.691 350 M HA 0.596 5.094 4.480 0.031 0.000 0.293 350 M C -0.576 175.666 176.300 -0.096 0.000 1.259 350 M CA -0.953 54.339 55.300 -0.013 0.000 0.827 350 M CB 2.578 35.179 32.600 0.003 0.000 1.753 350 M HN 0.404 nan 8.290 nan 0.000 0.465 351 K N -0.259 120.009 120.400 -0.220 0.000 2.499 351 K HA 0.855 5.193 4.320 0.031 0.000 0.284 351 K C -1.875 174.572 176.600 -0.255 0.000 1.039 351 K CA -0.807 55.275 56.287 -0.341 0.000 0.873 351 K CB 2.904 34.977 32.500 -0.712 0.000 1.545 351 K HN 0.440 nan 8.250 nan 0.000 0.402 352 V N 0.464 120.272 119.914 -0.176 0.000 3.204 352 V HA 0.415 4.553 4.120 0.031 0.000 0.298 352 V C -2.036 174.136 176.094 0.130 0.000 1.328 352 V CA -0.826 61.455 62.300 -0.031 0.000 1.035 352 V CB 2.295 34.102 31.823 -0.026 0.000 1.095 352 V HN 0.781 nan 8.190 nan 0.000 0.442 353 Y N 2.840 123.168 120.300 0.048 0.000 2.301 353 Y HA 0.596 5.164 4.550 0.030 0.000 0.325 353 Y C -0.920 175.095 175.900 0.191 0.000 1.103 353 Y CA -0.327 57.847 58.100 0.123 0.000 1.182 353 Y CB 1.065 39.627 38.460 0.171 0.000 1.139 353 Y HN 0.832 nan 8.280 nan 0.000 0.443 354 H N 6.268 125.276 119.070 -0.104 0.000 2.600 354 H HA 0.541 5.106 4.556 0.015 0.000 0.357 354 H C -1.675 173.601 175.328 -0.085 0.000 1.106 354 H CA -1.137 54.931 56.048 0.033 0.000 1.193 354 H CB 1.658 31.410 29.762 -0.018 0.000 1.594 354 H HN 0.740 nan 8.280 nan 0.000 0.526 355 L N 5.997 127.418 121.223 0.330 0.000 2.321 355 L HA 0.273 4.631 4.340 0.031 0.000 0.272 355 L C 0.344 177.160 176.870 -0.089 0.000 1.050 355 L CA -0.389 54.475 54.840 0.039 0.000 0.893 355 L CB 0.522 42.666 42.059 0.142 0.000 1.272 355 L HN 0.496 nan 8.230 nan 0.000 0.435 356 R N 4.319 124.582 120.500 -0.396 0.000 2.502 356 R HA -0.024 4.335 4.340 0.031 0.000 0.292 356 R C -0.164 176.105 176.300 -0.051 0.000 0.998 356 R CA 0.275 56.178 56.100 -0.328 0.000 1.056 356 R CB -0.162 29.969 30.300 -0.281 0.000 0.939 356 R HN 0.749 nan 8.270 nan 0.000 0.411 357 N N 2.598 121.319 118.700 0.035 0.000 2.610 357 N HA -0.302 4.457 4.740 0.031 0.000 0.271 357 N C -1.672 173.927 175.510 0.148 0.000 1.146 357 N CA 0.725 53.821 53.050 0.076 0.000 0.711 357 N CB -0.829 37.675 38.487 0.028 0.000 0.883 357 N HN 0.587 nan 8.380 nan 0.000 0.548 358 Y N 1.226 121.573 120.300 0.078 0.000 2.429 358 Y HA 0.512 5.078 4.550 0.026 0.000 0.342 358 Y C -0.271 175.686 175.900 0.095 0.000 1.004 358 Y CA -1.523 56.636 58.100 0.099 0.000 1.075 358 Y CB 1.239 39.805 38.460 0.176 0.000 1.214 358 Y HN 0.205 nan 8.280 nan 0.000 0.455 359 N N 4.570 122.871 118.700 -0.664 0.000 3.229 359 N HA 0.265 5.024 4.740 0.031 0.000 0.275 359 N C 0.733 175.829 175.510 -0.690 0.000 1.225 359 N CA 0.589 53.335 53.050 -0.507 0.000 1.119 359 N CB 0.271 38.576 38.487 -0.303 0.000 1.392 359 N HN 0.883 nan 8.380 nan 0.000 0.520 360 A N 2.269 124.768 122.820 -0.535 0.000 1.909 360 A HA -0.274 4.064 4.320 0.031 0.000 0.221 360 A C 1.944 179.504 177.584 -0.040 0.000 1.223 360 A CA 1.747 53.720 52.037 -0.106 0.000 0.658 360 A CB -0.785 18.320 19.000 0.175 0.000 0.831 360 A HN 0.609 nan 8.150 nan 0.000 0.462 361 I N -1.027 119.519 120.570 -0.040 0.000 2.227 361 I HA -0.285 3.904 4.170 0.031 0.000 0.250 361 I C 1.975 178.073 176.117 -0.032 0.000 1.087 361 I CA 1.904 63.195 61.300 -0.015 0.000 1.352 361 I CB -0.348 37.587 38.000 -0.109 0.000 1.043 361 I HN 0.193 nan 8.210 nan 0.000 0.425 362 V N -0.733 119.126 119.914 -0.092 0.000 3.572 362 V HA 0.237 4.376 4.120 0.031 0.000 0.260 362 V C 2.254 178.353 176.094 0.009 0.000 1.324 362 V CA 0.886 63.154 62.300 -0.053 0.000 1.068 362 V CB -0.088 31.670 31.823 -0.110 0.000 0.837 362 V HN 0.438 nan 8.190 nan 0.000 0.450 363 G N 1.126 109.874 108.800 -0.087 0.000 2.480 363 G HA2 -0.294 3.685 3.960 0.031 0.000 0.216 363 G HA3 -0.294 3.685 3.960 0.031 0.000 0.216 363 G C 1.268 176.358 174.900 0.316 0.000 1.200 363 G CA 1.490 46.639 45.100 0.082 0.000 0.782 363 G HN 0.597 nan 8.290 nan 0.000 0.554 364 N N 0.188 119.065 118.700 0.296 0.000 2.142 364 N HA -0.046 4.713 4.740 0.031 0.000 0.186 364 N C 2.092 177.744 175.510 0.238 0.000 1.023 364 N CA 0.761 53.980 53.050 0.281 0.000 0.852 364 N CB -0.082 38.560 38.487 0.258 0.000 0.998 364 N HN 0.174 nan 8.380 nan 0.000 0.424 365 I N 1.054 121.765 120.570 0.235 0.000 2.454 365 I HA -0.248 3.941 4.170 0.031 0.000 0.254 365 I C 2.285 178.564 176.117 0.271 0.000 1.156 365 I CA 1.294 62.740 61.300 0.243 0.000 1.433 365 I CB -1.304 36.843 38.000 0.245 0.000 1.082 365 I HN 0.402 nan 8.210 nan 0.000 0.432 366 H N 2.054 121.211 119.070 0.145 0.000 2.299 366 H HA -0.144 4.431 4.556 0.032 0.000 0.302 366 H C 2.378 177.816 175.328 0.184 0.000 1.078 366 H CA 1.664 57.783 56.048 0.119 0.000 1.323 366 H CB 0.207 30.012 29.762 0.072 0.000 1.381 366 H HN 0.076 nan 8.280 nan 0.000 0.498 367 R N 0.404 120.911 120.500 0.012 0.000 2.112 367 R HA -0.176 4.183 4.340 0.031 0.000 0.242 367 R C 2.548 178.847 176.300 -0.001 0.000 1.137 367 R CA 1.451 57.533 56.100 -0.031 0.000 0.944 367 R CB -0.932 29.435 30.300 0.111 0.000 0.857 367 R HN 0.251 nan 8.270 nan 0.000 0.435 368 L N -0.196 121.064 121.223 0.063 0.000 1.987 368 L HA -0.295 4.064 4.340 0.031 0.000 0.230 368 L C 1.912 178.730 176.870 -0.088 0.000 1.089 368 L CA 1.956 56.796 54.840 0.000 0.000 0.802 368 L CB -1.118 40.963 42.059 0.036 0.000 0.905 368 L HN 0.244 nan 8.230 nan 0.000 0.441 369 Y N -0.609 119.609 120.300 -0.137 0.000 2.132 369 Y HA -0.380 4.188 4.550 0.030 0.000 0.280 369 Y C 2.814 178.725 175.900 0.017 0.000 1.193 369 Y CA 2.031 59.994 58.100 -0.229 0.000 1.157 369 Y CB -0.786 37.411 38.460 -0.438 0.000 0.966 369 Y HN 0.416 nan 8.280 nan 0.000 0.511 370 Q N 0.611 120.475 119.800 0.107 0.000 2.061 370 Q HA -0.187 4.172 4.340 0.031 0.000 0.204 370 Q C 2.151 178.232 176.000 0.135 0.000 0.984 370 Q CA 2.523 58.387 55.803 0.101 0.000 0.846 370 Q CB -0.437 28.258 28.738 -0.072 0.000 0.902 370 Q HN 0.476 nan 8.270 nan 0.000 0.421 371 S N -1.253 114.504 115.700 0.094 0.000 2.527 371 S HA 0.089 4.577 4.470 0.031 0.000 0.222 371 S C 1.823 176.517 174.600 0.157 0.000 0.985 371 S CA 0.374 58.666 58.200 0.153 0.000 0.921 371 S CB -0.196 63.110 63.200 0.178 0.000 0.772 371 S HN 0.407 nan 8.310 nan 0.000 0.529 372 I N 1.795 122.326 120.570 -0.066 0.000 2.233 372 I HA -0.128 4.060 4.170 0.031 0.000 0.243 372 I C 2.942 179.089 176.117 0.049 0.000 1.093 372 I CA 1.140 62.277 61.300 -0.271 0.000 1.380 372 I CB -0.625 37.043 38.000 -0.553 0.000 1.067 372 I HN 0.422 nan 8.210 nan 0.000 0.413 373 S N 1.294 117.082 115.700 0.145 0.000 2.380 373 S HA -0.300 4.188 4.470 0.031 0.000 0.229 373 S C 1.758 176.403 174.600 0.075 0.000 1.050 373 S CA 2.393 60.598 58.200 0.008 0.000 1.100 373 S CB -0.489 62.776 63.200 0.108 0.000 0.984 373 S HN 0.387 nan 8.310 nan 0.000 0.434 374 D N 0.273 120.790 120.400 0.195 0.000 2.149 374 D HA -0.147 4.512 4.640 0.031 0.000 0.194 374 D C 1.575 178.019 176.300 0.240 0.000 1.001 374 D CA 1.397 55.533 54.000 0.226 0.000 0.849 374 D CB -0.693 40.243 40.800 0.226 0.000 0.939 374 D HN 0.582 nan 8.370 nan 0.000 0.449 375 F N 0.739 120.799 119.950 0.184 0.000 2.171 375 F HA -0.182 4.364 4.527 0.031 0.000 0.300 375 F C 2.408 178.292 175.800 0.139 0.000 1.090 375 F CA 1.568 59.716 58.000 0.246 0.000 1.293 375 F CB -0.303 38.996 39.000 0.498 0.000 1.013 375 F HN -0.010 nan 8.300 nan 0.000 0.486 376 H N -0.392 118.624 119.070 -0.091 0.000 2.270 376 H HA -0.061 4.514 4.556 0.031 0.000 0.299 376 H C -0.066 174.984 175.328 -0.465 0.000 1.077 376 H CA 1.966 57.782 56.048 -0.387 0.000 1.294 376 H CB -0.405 28.887 29.762 -0.785 0.000 1.371 376 H HN 0.074 nan 8.280 nan 0.000 0.491 377 F N 0.841 120.834 119.950 0.072 0.000 2.371 377 F HA 0.193 4.738 4.527 0.031 0.000 0.363 377 F C 0.737 176.529 175.800 -0.013 0.000 1.122 377 F CA -1.042 56.953 58.000 -0.007 0.000 1.129 377 F CB 0.130 39.153 39.000 0.039 0.000 1.173 377 F HN 0.130 nan 8.300 nan 0.000 0.489 378 N N 3.441 122.186 118.700 0.075 0.000 2.634 378 N HA -0.088 4.671 4.740 0.031 0.000 0.312 378 N C -0.451 175.105 175.510 0.077 0.000 1.186 378 N CA 0.415 53.483 53.050 0.030 0.000 1.168 378 N CB -0.077 38.404 38.487 -0.009 0.000 1.436 378 N HN 0.726 nan 8.380 nan 0.000 0.514 389 F N 0.325 120.282 119.950 0.011 0.000 2.626 389 F HA 0.715 5.260 4.527 0.031 0.000 0.311 389 F C -0.359 175.389 175.800 -0.087 0.000 1.088 389 F CA -0.785 57.183 58.000 -0.055 0.000 0.949 389 F CB 0.632 39.565 39.000 -0.111 0.000 1.322 389 F HN 0.261 nan 8.300 nan 0.000 0.461 390 V N 1.958 122.030 119.914 0.264 0.000 2.649 390 V HA 0.269 4.407 4.120 0.031 0.000 0.248 390 V C 0.188 176.425 176.094 0.238 0.000 1.054 390 V CA 1.857 64.267 62.300 0.183 0.000 1.073 390 V CB -0.103 31.805 31.823 0.141 0.000 0.699 390 V HN 0.861 nan 8.190 nan 0.000 0.463 391 M N -1.729 118.023 119.600 0.253 0.000 2.643 391 M HA 0.341 4.840 4.480 0.031 0.000 0.276 391 M C 0.137 176.347 176.300 -0.151 0.000 1.200 391 M CA -0.316 55.043 55.300 0.098 0.000 0.863 391 M CB 1.501 34.117 32.600 0.027 0.000 1.711 391 M HN -0.052 nan 8.290 nan 0.000 0.492 392 Q N 1.865 121.543 119.800 -0.203 0.000 2.062 392 Q HA 0.366 4.724 4.340 0.031 0.000 0.196 392 Q C 0.977 176.849 176.000 -0.212 0.000 0.967 392 Q CA 2.087 57.690 55.803 -0.332 0.000 0.832 392 Q CB -0.017 28.591 28.738 -0.218 0.000 0.899 392 Q HN 1.242 nan 8.270 nan 0.000 0.442 393 G N 0.292 108.996 108.800 -0.159 0.000 2.531 393 G HA2 -0.323 3.656 3.960 0.031 0.000 0.274 393 G HA3 -0.323 3.656 3.960 0.031 0.000 0.274 393 G C -0.216 174.515 174.900 -0.282 0.000 1.159 393 G CA 0.125 45.031 45.100 -0.325 0.000 0.969 393 G HN 0.364 nan 8.290 nan 0.000 0.554 394 F N 2.937 122.791 119.950 -0.161 0.000 2.983 394 F HA 0.416 4.962 4.527 0.031 0.000 0.307 394 F C 0.343 175.908 175.800 -0.392 0.000 1.218 394 F CA -1.079 56.710 58.000 -0.352 0.000 1.323 394 F CB 0.286 39.045 39.000 -0.400 0.000 0.989 394 F HN 0.098 nan 8.300 nan 0.000 0.509 395 D N -0.541 119.792 120.400 -0.111 0.000 2.192 395 D HA 0.206 4.864 4.640 0.031 0.000 0.246 395 D C 1.063 177.337 176.300 -0.044 0.000 1.042 395 D CA -0.432 53.509 54.000 -0.098 0.000 0.847 395 D CB 1.294 42.046 40.800 -0.080 0.000 1.186 395 D HN 0.012 nan 8.370 nan 0.000 0.461 396 F N 0.790 120.750 119.950 0.018 0.000 2.095 396 F HA -0.167 4.378 4.527 0.030 0.000 0.298 396 F C 1.254 177.105 175.800 0.085 0.000 1.104 396 F CA 0.901 58.952 58.000 0.084 0.000 1.232 396 F CB -0.198 38.820 39.000 0.031 0.000 0.987 396 F HN 0.249 nan 8.300 nan 0.000 0.475 397 E N -0.046 120.289 120.200 0.224 0.000 2.425 397 E HA 0.389 4.757 4.350 0.031 0.000 0.258 397 E C 0.894 177.498 176.600 0.007 0.000 1.151 397 E CA 0.560 57.035 56.400 0.126 0.000 0.958 397 E CB -0.196 29.556 29.700 0.086 0.000 0.968 397 E HN 0.330 nan 8.360 nan 0.000 0.451 398 G N 0.005 108.825 108.800 0.034 0.000 2.553 398 G HA2 -0.057 3.921 3.960 0.031 0.000 0.242 398 G HA3 -0.057 3.921 3.960 0.031 0.000 0.242 398 G C -0.632 174.304 174.900 0.061 0.000 1.277 398 G CA -0.097 44.907 45.100 -0.161 0.000 0.910 398 G HN 0.968 nan 8.290 nan 0.000 0.576 399 F N -3.676 116.264 119.950 -0.017 0.000 2.744 399 F HA 0.692 5.238 4.527 0.031 0.000 0.311 399 F C -3.019 172.776 175.800 -0.008 0.000 1.144 399 F CA -2.204 55.782 58.000 -0.024 0.000 0.938 399 F CB 0.664 39.633 39.000 -0.051 0.000 1.292 399 F HN 0.521 nan 8.300 nan 0.000 0.444 400 P HA 0.218 nan 4.420 nan 0.000 0.268 400 P C -0.244 177.148 177.300 0.154 0.000 1.204 400 P CA 0.181 63.323 63.100 0.069 0.000 0.768 400 P CB 1.023 32.741 31.700 0.029 0.000 0.842 401 T N -0.017 114.612 114.554 0.125 0.000 2.919 401 T HA 0.349 4.718 4.350 0.031 0.000 0.282 401 T C 1.282 176.085 174.700 0.172 0.000 1.020 401 T CA -0.846 61.346 62.100 0.153 0.000 0.994 401 T CB 0.431 69.388 68.868 0.148 0.000 1.180 401 T HN 0.108 nan 8.240 nan 0.000 0.566 402 L N 0.168 121.520 121.223 0.216 0.000 2.187 402 L HA -0.064 4.295 4.340 0.031 0.000 0.213 402 L C 2.671 179.706 176.870 0.274 0.000 1.100 402 L CA 1.335 56.351 54.840 0.294 0.000 0.765 402 L CB -0.640 41.627 42.059 0.347 0.000 0.904 402 L HN 0.717 nan 8.230 nan 0.000 0.437 403 M N 0.446 120.191 119.600 0.242 0.000 2.059 403 M HA -0.222 4.277 4.480 0.031 0.000 0.259 403 M C 1.809 178.084 176.300 -0.041 0.000 1.072 403 M CA 1.871 57.154 55.300 -0.029 0.000 1.117 403 M CB -0.617 32.011 32.600 0.047 0.000 1.320 403 M HN 0.133 nan 8.290 nan 0.000 0.408 404 D N 0.171 120.582 120.400 0.019 0.000 2.203 404 D HA -0.202 4.456 4.640 0.031 0.000 0.199 404 D C 1.806 178.113 176.300 0.012 0.000 0.997 404 D CA 1.754 55.755 54.000 0.001 0.000 0.863 404 D CB -0.259 40.550 40.800 0.016 0.000 0.928 404 D HN 0.557 nan 8.370 nan 0.000 0.458 405 A N 1.087 123.964 122.820 0.095 0.000 1.855 405 A HA -0.128 4.211 4.320 0.031 0.000 0.215 405 A C 2.209 179.927 177.584 0.223 0.000 1.191 405 A CA 0.797 52.962 52.037 0.213 0.000 0.613 405 A CB -0.763 18.445 19.000 0.346 0.000 0.829 405 A HN 0.196 nan 8.150 nan 0.000 0.442 406 L N 0.354 121.659 121.223 0.137 0.000 2.013 406 L HA -0.193 4.165 4.340 0.031 0.000 0.212 406 L C 2.285 179.180 176.870 0.041 0.000 1.073 406 L CA 1.899 56.790 54.840 0.085 0.000 0.753 406 L CB -0.489 41.463 42.059 -0.178 0.000 0.890 406 L HN 0.473 nan 8.230 nan 0.000 0.432 407 I N -1.256 119.274 120.570 -0.066 0.000 2.118 407 I HA -0.388 3.800 4.170 0.031 0.000 0.241 407 I C 2.548 178.631 176.117 -0.056 0.000 1.070 407 I CA 1.688 62.913 61.300 -0.125 0.000 1.327 407 I CB -0.488 37.362 38.000 -0.250 0.000 1.034 407 I HN 0.344 nan 8.210 nan 0.000 0.405 408 L N 0.140 121.345 121.223 -0.030 0.000 1.971 408 L HA -0.326 4.033 4.340 0.031 0.000 0.215 408 L C 2.842 179.757 176.870 0.074 0.000 1.072 408 L CA 1.795 56.611 54.840 -0.039 0.000 0.758 408 L CB -0.867 41.090 42.059 -0.170 0.000 0.889 408 L HN 0.389 nan 8.230 nan 0.000 0.433 409 H N 0.022 119.204 119.070 0.186 0.000 2.362 409 H HA -0.237 4.338 4.556 0.032 0.000 0.294 409 H C 2.430 177.795 175.328 0.062 0.000 1.113 409 H CA 1.963 58.091 56.048 0.134 0.000 1.253 409 H CB -0.153 29.659 29.762 0.083 0.000 1.363 409 H HN 0.351 nan 8.280 nan 0.000 0.494 410 R N -0.390 120.195 120.500 0.143 0.000 2.096 410 R HA -0.118 4.240 4.340 0.031 0.000 0.235 410 R C 2.393 178.722 176.300 0.048 0.000 1.127 410 R CA 0.889 57.026 56.100 0.062 0.000 0.968 410 R CB -0.239 30.059 30.300 -0.003 0.000 0.861 410 R HN 0.104 nan 8.270 nan 0.000 0.440 411 L N 1.085 122.327 121.223 0.033 0.000 2.027 411 L HA -0.141 4.218 4.340 0.031 0.000 0.206 411 L C 1.923 178.816 176.870 0.038 0.000 1.074 411 L CA 1.584 56.437 54.840 0.021 0.000 0.745 411 L CB -0.482 41.568 42.059 -0.015 0.000 0.898 411 L HN 0.063 nan 8.230 nan 0.000 0.433 412 I N -0.144 120.465 120.570 0.065 0.000 2.087 412 I HA -0.331 3.857 4.170 0.031 0.000 0.240 412 I C 2.538 178.698 176.117 0.073 0.000 1.054 412 I CA 1.716 63.054 61.300 0.064 0.000 1.311 412 I CB -1.733 36.366 38.000 0.165 0.000 1.024 412 I HN 0.352 nan 8.210 nan 0.000 0.402 413 E N 1.875 122.156 120.200 0.136 0.000 2.035 413 E HA -0.218 4.151 4.350 0.031 0.000 0.204 413 E C 2.253 178.911 176.600 0.097 0.000 1.025 413 E CA 2.601 59.084 56.400 0.138 0.000 0.835 413 E CB -0.424 29.330 29.700 0.091 0.000 0.764 413 E HN 0.475 nan 8.360 nan 0.000 0.457 414 S N -0.248 115.486 115.700 0.056 0.000 2.387 414 S HA -0.210 4.279 4.470 0.031 0.000 0.230 414 S C 2.112 176.725 174.600 0.022 0.000 1.035 414 S CA 1.329 59.552 58.200 0.039 0.000 1.014 414 S CB -0.689 62.534 63.200 0.038 0.000 0.836 414 S HN 0.175 nan 8.310 nan 0.000 0.466 415 V N 1.029 120.930 119.914 -0.022 0.000 2.221 415 V HA -0.268 3.871 4.120 0.031 0.000 0.244 415 V C 1.928 177.968 176.094 -0.090 0.000 1.043 415 V CA 2.039 64.270 62.300 -0.114 0.000 0.996 415 V CB -1.201 30.418 31.823 -0.341 0.000 0.636 415 V HN 0.480 nan 8.190 nan 0.000 0.454 416 Y N 0.043 120.323 120.300 -0.033 0.000 2.181 416 Y HA -0.290 4.278 4.550 0.031 0.000 0.284 416 Y C 2.724 178.602 175.900 -0.037 0.000 1.179 416 Y CA 1.838 59.912 58.100 -0.044 0.000 1.179 416 Y CB -0.240 38.197 38.460 -0.039 0.000 0.973 416 Y HN 0.145 nan 8.280 nan 0.000 0.519 417 K N -0.049 120.429 120.400 0.129 0.000 2.001 417 K HA -0.191 4.148 4.320 0.031 0.000 0.208 417 K C 2.544 179.162 176.600 0.031 0.000 1.048 417 K CA 1.413 57.739 56.287 0.066 0.000 0.932 417 K CB -0.527 32.004 32.500 0.051 0.000 0.715 417 K HN 0.231 nan 8.250 nan 0.000 0.437 418 S N 1.326 117.036 115.700 0.017 0.000 2.370 418 S HA -0.233 4.256 4.470 0.031 0.000 0.226 418 S C 1.795 176.387 174.600 -0.013 0.000 1.033 418 S CA 2.101 60.299 58.200 -0.003 0.000 1.011 418 S CB -0.437 62.755 63.200 -0.014 0.000 0.852 418 S HN 0.448 nan 8.310 nan 0.000 0.457 419 N N 0.783 119.475 118.700 -0.013 0.000 2.061 419 N HA -0.215 4.544 4.740 0.031 0.000 0.193 419 N C 1.917 177.409 175.510 -0.029 0.000 1.030 419 N CA 2.193 55.226 53.050 -0.029 0.000 0.856 419 N CB -0.528 37.948 38.487 -0.018 0.000 1.023 419 N HN 0.564 nan 8.380 nan 0.000 0.424 420 M N -0.068 119.529 119.600 -0.006 0.000 2.082 420 M HA -0.126 4.373 4.480 0.031 0.000 0.258 420 M C 1.560 177.849 176.300 -0.020 0.000 1.069 420 M CA 1.762 57.054 55.300 -0.013 0.000 1.102 420 M CB -0.153 32.446 32.600 -0.001 0.000 1.336 420 M HN 0.310 nan 8.290 nan 0.000 0.404 421 M N -1.012 118.580 119.600 -0.014 0.000 2.556 421 M HA 0.269 4.768 4.480 0.031 0.000 0.245 421 M C 1.227 177.515 176.300 -0.019 0.000 1.128 421 M CA 0.698 55.989 55.300 -0.015 0.000 1.069 421 M CB -0.573 32.022 32.600 -0.009 0.000 1.469 421 M HN 0.579 nan 8.290 nan 0.000 0.494 422 G N 2.994 111.779 108.800 -0.026 0.000 2.323 422 G HA2 -0.236 3.742 3.960 0.031 0.000 0.292 422 G HA3 -0.236 3.742 3.960 0.031 0.000 0.292 422 G C -0.020 174.866 174.900 -0.023 0.000 1.040 422 G CA 0.550 45.632 45.100 -0.029 0.000 0.942 422 G HN 0.682 nan 8.290 nan 0.000 0.506 423 S N -1.752 113.936 115.700 -0.021 0.000 2.541 423 S HA 0.699 5.188 4.470 0.031 0.000 0.271 423 S C -0.318 174.269 174.600 -0.021 0.000 1.133 423 S CA 0.044 58.233 58.200 -0.018 0.000 0.876 423 S CB 1.895 65.088 63.200 -0.012 0.000 1.105 423 S HN 0.721 nan 8.310 nan 0.000 0.470 424 T N 3.841 118.381 114.554 -0.022 0.000 2.761 424 T HA 0.248 4.617 4.350 0.031 0.000 0.287 424 T C 0.395 175.089 174.700 -0.010 0.000 0.931 424 T CA 0.065 62.149 62.100 -0.025 0.000 1.164 424 T CB -0.665 68.189 68.868 -0.023 0.000 0.876 424 T HN 0.468 nan 8.240 nan 0.000 0.534 425 L N 3.332 124.551 121.223 -0.006 0.000 2.479 425 L HA 0.443 4.801 4.340 0.031 0.000 0.249 425 L C 0.949 177.832 176.870 0.022 0.000 1.178 425 L CA -0.851 53.994 54.840 0.009 0.000 0.811 425 L CB 0.416 42.483 42.059 0.014 0.000 1.187 425 L HN 0.535 nan 8.230 nan 0.000 0.480 426 N N -0.296 118.420 118.700 0.027 0.000 2.314 426 N HA 0.328 5.087 4.740 0.031 0.000 0.294 426 N C -0.758 174.776 175.510 0.040 0.000 1.029 426 N CA -0.335 52.738 53.050 0.039 0.000 0.845 426 N CB 2.184 40.690 38.487 0.031 0.000 1.321 426 N HN 0.294 nan 8.380 nan 0.000 0.481 427 V N 1.596 121.546 119.914 0.059 0.000 3.111 427 V HA 0.162 4.301 4.120 0.031 0.000 0.343 427 V C 1.452 177.568 176.094 0.038 0.000 1.417 427 V CA -0.272 62.060 62.300 0.053 0.000 1.142 427 V CB 0.054 31.933 31.823 0.093 0.000 1.114 427 V HN 0.545 nan 8.190 nan 0.000 0.520 428 S N 1.771 117.488 115.700 0.028 0.000 2.382 428 S HA -0.122 4.367 4.470 0.031 0.000 0.228 428 S C 1.655 176.194 174.600 -0.102 0.000 1.027 428 S CA 1.701 59.907 58.200 0.011 0.000 0.991 428 S CB -0.172 63.046 63.200 0.030 0.000 0.823 428 S HN 0.695 nan 8.310 nan 0.000 0.469 429 N N 0.885 119.498 118.700 -0.145 0.000 2.280 429 N HA 0.197 4.955 4.740 0.031 0.000 0.192 429 N C 0.973 176.270 175.510 -0.356 0.000 1.109 429 N CA -0.009 52.842 53.050 -0.332 0.000 0.855 429 N CB -0.011 38.418 38.487 -0.097 0.000 0.974 429 N HN 0.230 nan 8.380 nan 0.000 0.482 430 I N 1.425 121.857 120.570 -0.229 0.000 2.300 430 I HA -0.241 3.948 4.170 0.031 0.000 0.252 430 I C 1.782 177.732 176.117 -0.278 0.000 1.119 430 I CA 1.292 62.474 61.300 -0.196 0.000 1.384 430 I CB -1.328 36.586 38.000 -0.144 0.000 1.062 430 I HN 0.061 nan 8.210 nan 0.000 0.426 431 S N -1.325 114.126 115.700 -0.414 0.000 2.603 431 S HA 0.044 4.533 4.470 0.031 0.000 0.220 431 S C 0.610 175.153 174.600 -0.095 0.000 0.967 431 S CA -0.141 57.833 58.200 -0.376 0.000 0.920 431 S CB -0.645 62.283 63.200 -0.453 0.000 0.773 431 S HN 0.562 nan 8.310 nan 0.000 0.529 432 H N 0.000 119.018 119.070 -0.086 0.000 2.539 432 H HA 0.000 4.575 4.556 0.031 0.000 0.296 432 H CA 0.000 56.017 56.048 -0.052 0.000 1.023 432 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 432 H HN 0.000 nan 8.280 nan 0.000 0.496