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 2x0n_1_P DATA FIRST_RESID 1 DATA SEQUENCE TIKVGINGFG RIGRMVFQAL CDDGLLGNEI DVVAVVDMNT DARYFAYQMK DATA SEQUENCE YDSVHGKFKH SVSTTKSKPS VAKDDTLVVN GHRILCVKAQ RNPADLPWGK DATA SEQUENCE LGVEYVIEST GLFTVKSAAE GHLRGGARKV VISAPASGGA KTFVMGVNHN DATA SEQUENCE NYNPREQHVV SNASCTTNCL APLVHVLVKE GFGISTGLMT TVHSYTATQK DATA SEQUENCE TVDGVSVKDW RGGRAAALNI IPSTTGAAKA VGMVIPSTQG KLTGMAFRVP DATA SEQUENCE TADVSVVDLT FIATRDTSIK EIDAALKRAS KTYMKNILGY TDEELVSADF DATA SEQUENCE ISDSRSSIYD SKATLQNNLP NERRFFKIVS WYDNEWGYSH RVVDLVRHMA DATA SEQUENCE ARDRAAKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.690 174.700 -0.017 0.000 1.109 1 T CA 0.000 61.979 62.100 -0.202 0.000 1.349 1 T CB 0.000 68.621 68.868 -0.412 0.000 0.612 2 I N 1.230 121.789 120.570 -0.018 0.000 4.883 2 I HA -0.298 3.872 4.170 0.000 0.000 0.039 2 I C -0.351 175.794 176.117 0.047 0.000 0.634 2 I CA 2.122 63.435 61.300 0.021 0.000 0.314 2 I CB -0.481 37.541 38.000 0.036 0.000 0.379 2 I HN 0.275 nan 8.210 nan 0.000 0.151 3 K N 1.477 121.929 120.400 0.087 0.000 2.383 3 K HA 0.582 4.902 4.320 0.000 0.000 0.286 3 K C -1.109 175.545 176.600 0.090 0.000 1.051 3 K CA 0.157 56.490 56.287 0.077 0.000 0.974 3 K CB 0.723 33.256 32.500 0.055 0.000 0.968 3 K HN 0.262 nan 8.250 nan 0.000 0.475 4 V N 1.509 121.450 119.914 0.045 0.000 2.925 4 V HA 0.780 4.900 4.120 0.000 0.000 0.311 4 V C 0.078 176.166 176.094 -0.010 0.000 1.104 4 V CA -1.019 61.288 62.300 0.012 0.000 0.954 4 V CB 2.465 34.292 31.823 0.006 0.000 1.022 4 V HN 0.780 nan 8.190 nan 0.000 0.427 5 G N 2.454 111.189 108.800 -0.108 0.000 2.612 5 G HA2 0.812 4.772 3.960 0.000 0.000 0.298 5 G HA3 0.812 4.772 3.960 0.000 0.000 0.298 5 G C -1.565 173.317 174.900 -0.030 0.000 1.336 5 G CA -0.555 44.492 45.100 -0.088 0.000 0.953 5 G HN 0.576 nan 8.290 nan 0.000 0.482 6 I N 1.835 122.504 120.570 0.165 0.000 2.439 6 I HA 0.266 4.436 4.170 0.000 0.000 0.285 6 I C -0.830 175.471 176.117 0.307 0.000 1.021 6 I CA -0.911 60.512 61.300 0.206 0.000 1.091 6 I CB 2.126 40.291 38.000 0.276 0.000 1.242 6 I HN 0.309 nan 8.210 nan 0.000 0.439 7 N N 5.304 124.170 118.700 0.277 0.000 2.437 7 N HA 0.421 5.161 4.740 0.000 0.000 0.259 7 N C -0.135 175.540 175.510 0.275 0.000 0.983 7 N CA 0.260 53.505 53.050 0.325 0.000 0.937 7 N CB 1.791 40.498 38.487 0.365 0.000 1.122 7 N HN 0.901 nan 8.380 nan 0.000 0.499 8 G N 3.330 112.302 108.800 0.287 0.000 3.405 8 G HA2 -0.232 3.728 3.960 0.000 0.000 0.676 8 G HA3 -0.232 3.728 3.960 0.000 0.000 0.676 8 G C -0.783 174.283 174.900 0.277 0.000 1.039 8 G CA -0.657 44.599 45.100 0.260 0.000 0.855 8 G HN 0.562 nan 8.290 nan 0.000 0.443 9 F N 3.497 123.518 119.950 0.118 0.000 2.550 9 F HA 0.584 5.111 4.527 0.000 0.000 0.312 9 F C 0.841 176.632 175.800 -0.015 0.000 1.256 9 F CA 0.005 58.056 58.000 0.085 0.000 1.182 9 F CB 0.550 39.672 39.000 0.203 0.000 1.383 9 F HN 0.733 nan 8.300 nan 0.000 0.541 10 G N 1.638 110.345 108.800 -0.154 0.000 2.638 10 G HA2 0.465 4.425 3.960 0.000 0.000 0.302 10 G HA3 0.465 4.425 3.960 0.000 0.000 0.302 10 G C -0.032 174.765 174.900 -0.171 0.000 1.365 10 G CA -0.613 44.376 45.100 -0.185 0.000 0.987 10 G HN 0.285 nan 8.290 nan 0.000 0.495 11 R N -0.001 120.399 120.500 -0.167 0.000 1.605 11 R HA -0.288 4.052 4.340 0.000 0.000 0.081 11 R C 1.794 178.047 176.300 -0.077 0.000 0.952 11 R CA 2.292 58.348 56.100 -0.073 0.000 1.559 11 R CB -1.440 28.862 30.300 0.004 0.000 0.408 11 R HN 0.511 nan 8.270 nan 0.000 0.599 12 I N 0.087 120.633 120.570 -0.040 0.000 2.162 12 I HA -0.099 4.071 4.170 0.000 0.000 0.238 12 I C 2.665 178.737 176.117 -0.076 0.000 1.076 12 I CA 2.023 63.320 61.300 -0.005 0.000 1.353 12 I CB -1.860 36.184 38.000 0.073 0.000 1.063 12 I HN 0.590 nan 8.210 nan 0.000 0.408 13 G N 1.000 109.742 108.800 -0.097 0.000 2.550 13 G HA2 -0.276 3.684 3.960 0.000 0.000 0.222 13 G HA3 -0.276 3.684 3.960 0.000 0.000 0.222 13 G C 1.897 176.550 174.900 -0.411 0.000 1.113 13 G CA 0.618 45.634 45.100 -0.140 0.000 0.748 13 G HN 0.339 nan 8.290 nan 0.000 0.585 14 R N -1.090 119.045 120.500 -0.609 0.000 2.100 14 R HA 0.164 4.505 4.340 0.000 0.000 0.220 14 R C 2.517 178.655 176.300 -0.269 0.000 1.091 14 R CA 0.663 56.347 56.100 -0.692 0.000 0.986 14 R CB -0.223 29.703 30.300 -0.624 0.000 0.888 14 R HN 0.287 nan 8.270 nan 0.000 0.444 15 M N 0.293 119.774 119.600 -0.198 0.000 2.349 15 M HA -0.044 4.436 4.480 0.000 0.000 0.266 15 M C 2.203 178.352 176.300 -0.252 0.000 1.076 15 M CA 1.006 56.184 55.300 -0.202 0.000 1.126 15 M CB -0.407 32.116 32.600 -0.129 0.000 1.392 15 M HN -0.088 nan 8.290 nan 0.000 0.440 16 V N -0.350 119.470 119.914 -0.157 0.000 2.379 16 V HA -0.238 3.882 4.120 0.000 0.000 0.245 16 V C 2.184 178.209 176.094 -0.115 0.000 1.044 16 V CA 1.466 63.674 62.300 -0.153 0.000 1.036 16 V CB -0.882 30.900 31.823 -0.068 0.000 0.664 16 V HN 0.308 nan 8.190 nan 0.000 0.453 17 F N 0.950 120.820 119.950 -0.133 0.000 2.113 17 F HA -0.201 4.326 4.527 0.000 0.000 0.297 17 F C 2.609 178.371 175.800 -0.064 0.000 1.103 17 F CA 2.232 60.208 58.000 -0.039 0.000 1.248 17 F CB -0.249 38.827 39.000 0.126 0.000 0.999 17 F HN 0.114 nan 8.300 nan 0.000 0.475 18 Q N 0.409 120.261 119.800 0.086 0.000 2.234 18 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 18 Q C 2.146 178.050 176.000 -0.159 0.000 0.980 18 Q CA 1.426 57.244 55.803 0.026 0.000 0.869 18 Q CB -0.294 28.458 28.738 0.023 0.000 0.912 18 Q HN 0.545 nan 8.270 nan 0.000 0.436 19 A N 0.900 123.497 122.820 -0.372 0.000 1.841 19 A HA -0.176 4.144 4.320 0.000 0.000 0.214 19 A C 1.999 179.316 177.584 -0.445 0.000 1.195 19 A CA 1.600 53.274 52.037 -0.605 0.000 0.611 19 A CB -0.870 17.584 19.000 -0.909 0.000 0.835 19 A HN 0.526 nan 8.150 nan 0.000 0.443 20 L N -1.232 119.748 121.223 -0.405 0.000 2.131 20 L HA -0.107 4.233 4.340 0.000 0.000 0.210 20 L C 2.409 179.093 176.870 -0.310 0.000 1.092 20 L CA 1.706 56.342 54.840 -0.340 0.000 0.759 20 L CB -1.972 39.893 42.059 -0.323 0.000 0.903 20 L HN 0.371 nan 8.230 nan 0.000 0.435 21 C N 0.645 119.733 119.300 -0.353 0.000 2.413 21 C HA -0.183 4.277 4.460 0.000 0.000 0.277 21 C C 2.608 177.565 174.990 -0.054 0.000 1.228 21 C CA 1.505 60.382 59.018 -0.235 0.000 1.731 21 C CB -0.965 26.726 27.740 -0.083 0.000 2.042 21 C HN 0.684 nan 8.230 nan 0.000 0.468 22 D N 0.114 120.544 120.400 0.050 0.000 2.178 22 D HA -0.080 4.560 4.640 0.000 0.000 0.202 22 D C 1.169 177.493 176.300 0.039 0.000 0.974 22 D CA 1.216 55.292 54.000 0.126 0.000 0.841 22 D CB -0.542 40.360 40.800 0.170 0.000 0.953 22 D HN 0.557 nan 8.370 nan 0.000 0.478 23 D N -0.078 120.294 120.400 -0.047 0.000 2.324 23 D HA 0.150 4.790 4.640 0.000 0.000 0.235 23 D C 0.644 176.900 176.300 -0.074 0.000 1.095 23 D CA 0.153 54.122 54.000 -0.051 0.000 0.871 23 D CB -0.156 40.589 40.800 -0.093 0.000 0.906 23 D HN 0.118 nan 8.370 nan 0.000 0.522 24 G N 1.027 109.774 108.800 -0.087 0.000 2.342 24 G HA2 -0.237 3.723 3.960 0.000 0.000 0.267 24 G HA3 -0.237 3.723 3.960 0.000 0.000 0.267 24 G C 0.480 175.308 174.900 -0.120 0.000 0.922 24 G CA 0.126 45.161 45.100 -0.108 0.000 1.342 24 G HN 0.390 nan 8.290 nan 0.000 0.430 25 L N 0.687 121.813 121.223 -0.162 0.000 3.406 25 L HA 0.354 4.694 4.340 0.000 0.000 0.309 25 L C 1.001 177.771 176.870 -0.168 0.000 1.159 25 L CA -0.371 54.380 54.840 -0.148 0.000 1.122 25 L CB 0.145 42.111 42.059 -0.155 0.000 1.633 25 L HN 0.415 nan 8.230 nan 0.000 0.607 26 L N 2.029 123.104 121.223 -0.248 0.000 2.500 26 L HA 0.434 4.774 4.340 0.000 0.000 0.272 26 L C 1.269 177.984 176.870 -0.259 0.000 1.149 26 L CA 1.195 55.854 54.840 -0.301 0.000 0.897 26 L CB 0.006 41.787 42.059 -0.462 0.000 1.178 26 L HN 0.388 nan 8.230 nan 0.000 0.473 27 G N 3.309 112.094 108.800 -0.025 0.000 2.159 27 G HA2 -0.344 3.616 3.960 0.000 0.000 0.256 27 G HA3 -0.344 3.616 3.960 0.000 0.000 0.256 27 G C 0.618 175.597 174.900 0.133 0.000 0.977 27 G CA 0.608 45.852 45.100 0.240 0.000 0.652 27 G HN 0.713 nan 8.290 nan 0.000 0.531 28 N N -0.686 118.031 118.700 0.029 0.000 2.382 28 N HA 0.308 5.048 4.740 0.000 0.000 0.200 28 N C 1.316 176.819 175.510 -0.011 0.000 1.122 28 N CA 0.908 53.963 53.050 0.008 0.000 0.870 28 N CB 0.325 38.805 38.487 -0.012 0.000 1.176 28 N HN 0.498 nan 8.380 nan 0.000 0.474 29 E N -0.637 119.546 120.200 -0.029 0.000 3.297 29 E HA 0.359 4.709 4.350 0.000 0.000 0.232 29 E C -0.710 175.857 176.600 -0.054 0.000 1.143 29 E CA 0.030 56.403 56.400 -0.045 0.000 1.741 29 E CB 0.971 30.633 29.700 -0.064 0.000 1.925 29 E HN -0.024 nan 8.360 nan 0.000 0.924 30 I N 1.833 122.361 120.570 -0.071 0.000 2.441 30 I HA 0.337 4.507 4.170 0.000 0.000 0.295 30 I C -1.036 175.059 176.117 -0.038 0.000 0.994 30 I CA -0.754 60.504 61.300 -0.071 0.000 1.144 30 I CB 1.711 39.641 38.000 -0.116 0.000 1.314 30 I HN -0.003 nan 8.210 nan 0.000 0.445 31 D N 5.688 126.089 120.400 0.001 0.000 2.446 31 D HA 0.261 4.901 4.640 0.000 0.000 0.251 31 D C -0.771 175.566 176.300 0.062 0.000 1.137 31 D CA -0.335 53.693 54.000 0.046 0.000 0.890 31 D CB 1.394 42.227 40.800 0.056 0.000 1.071 31 D HN 0.100 nan 8.370 nan 0.000 0.528 32 V N 4.673 124.637 119.914 0.084 0.000 2.397 32 V HA 0.051 4.172 4.120 0.000 0.000 0.262 32 V C 1.573 177.750 176.094 0.139 0.000 1.047 32 V CA -0.222 62.160 62.300 0.136 0.000 1.003 32 V CB 0.950 32.923 31.823 0.251 0.000 1.037 32 V HN 0.419 nan 8.190 nan 0.000 0.480 33 V N 4.096 124.079 119.914 0.115 0.000 2.426 33 V HA 0.278 4.398 4.120 0.000 0.000 0.242 33 V C 0.980 177.129 176.094 0.092 0.000 1.036 33 V CA 1.571 63.933 62.300 0.103 0.000 1.044 33 V CB 0.109 31.999 31.823 0.111 0.000 0.688 33 V HN 0.899 nan 8.190 nan 0.000 0.462 34 A N -0.219 122.676 122.820 0.124 0.000 2.549 34 A HA 0.727 5.047 4.320 0.000 0.000 0.297 34 A C -1.028 176.615 177.584 0.097 0.000 1.061 34 A CA -0.219 51.871 52.037 0.089 0.000 0.690 34 A CB 2.055 21.139 19.000 0.138 0.000 1.287 34 A HN 0.539 nan 8.150 nan 0.000 0.402 35 V N -0.649 119.240 119.914 -0.042 0.000 2.864 35 V HA 0.951 5.071 4.120 0.000 0.000 0.314 35 V C -0.439 175.638 176.094 -0.029 0.000 1.073 35 V CA -0.628 61.654 62.300 -0.030 0.000 0.956 35 V CB 1.247 32.883 31.823 -0.311 0.000 1.023 35 V HN 2.091 nan 8.190 nan 0.000 0.435 36 V N 1.353 121.341 119.914 0.123 0.000 2.668 36 V HA 0.854 4.974 4.120 0.000 0.000 0.304 36 V C -1.343 174.898 176.094 0.244 0.000 1.071 36 V CA 0.177 62.554 62.300 0.128 0.000 0.894 36 V CB 1.265 33.133 31.823 0.075 0.000 1.008 36 V HN 1.259 nan 8.190 nan 0.000 0.425 37 D N 3.761 124.336 120.400 0.292 0.000 2.867 37 D HA 0.514 5.154 4.640 0.000 0.000 0.308 37 D C 0.453 176.889 176.300 0.225 0.000 1.202 37 D CA -0.623 53.555 54.000 0.297 0.000 1.035 37 D CB 1.595 42.609 40.800 0.356 0.000 1.427 37 D HN 0.553 nan 8.370 nan 0.000 0.570 38 M N 1.621 121.330 119.600 0.181 0.000 3.168 38 M HA 0.205 4.685 4.480 0.000 0.000 0.202 38 M C -0.299 176.095 176.300 0.157 0.000 1.310 38 M CA 0.236 55.621 55.300 0.142 0.000 1.302 38 M CB -1.806 30.862 32.600 0.113 0.000 1.484 38 M HN 0.351 nan 8.290 nan 0.000 0.434 39 N N -0.291 118.534 118.700 0.209 0.000 3.644 39 N HA 0.027 4.767 4.740 0.000 0.000 0.259 39 N C -0.835 174.840 175.510 0.275 0.000 1.323 39 N CA -0.315 52.866 53.050 0.218 0.000 0.772 39 N CB 0.375 39.000 38.487 0.229 0.000 1.574 39 N HN -0.018 nan 8.380 nan 0.000 0.387 40 T N -3.210 111.472 114.554 0.213 0.000 3.604 40 T HA 0.210 4.561 4.350 0.000 0.000 0.305 40 T C -0.970 173.796 174.700 0.110 0.000 0.978 40 T CA -0.359 61.798 62.100 0.096 0.000 0.999 40 T CB -0.195 68.680 68.868 0.012 0.000 1.204 40 T HN 0.477 nan 8.240 nan 0.000 0.476 41 D N 1.947 122.501 120.400 0.256 0.000 2.422 41 D HA 0.540 5.180 4.640 0.000 0.000 0.227 41 D C 1.366 177.865 176.300 0.332 0.000 1.190 41 D CA -0.290 53.854 54.000 0.240 0.000 0.905 41 D CB 1.143 42.087 40.800 0.240 0.000 1.034 41 D HN 0.320 nan 8.370 nan 0.000 0.507 42 A N 4.455 127.362 122.820 0.146 0.000 2.070 42 A HA -0.198 4.122 4.320 0.000 0.000 0.220 42 A C 1.889 179.597 177.584 0.208 0.000 1.159 42 A CA 1.061 53.142 52.037 0.074 0.000 0.656 42 A CB -0.091 18.891 19.000 -0.030 0.000 0.800 42 A HN 0.622 nan 8.150 nan 0.000 0.453 43 R N -2.635 118.003 120.500 0.229 0.000 2.246 43 R HA 0.081 4.421 4.340 0.000 0.000 0.199 43 R C 1.939 178.452 176.300 0.355 0.000 0.984 43 R CA 0.718 56.962 56.100 0.240 0.000 1.015 43 R CB -0.416 29.985 30.300 0.168 0.000 0.930 43 R HN 0.464 nan 8.270 nan 0.000 0.475 44 Y N 1.450 121.883 120.300 0.221 0.000 2.133 44 Y HA -0.079 4.471 4.550 0.000 0.000 0.287 44 Y C 1.660 177.704 175.900 0.239 0.000 1.134 44 Y CA 0.463 58.693 58.100 0.218 0.000 1.133 44 Y CB -0.585 37.952 38.460 0.129 0.000 0.987 44 Y HN -0.149 nan 8.280 nan 0.000 0.502 45 F N 0.139 120.137 119.950 0.079 0.000 2.115 45 F HA -0.319 4.208 4.527 0.000 0.000 0.300 45 F C 2.658 178.466 175.800 0.014 0.000 1.092 45 F CA 2.064 60.037 58.000 -0.045 0.000 1.245 45 F CB -1.078 37.834 39.000 -0.146 0.000 0.995 45 F HN 0.131 nan 8.300 nan 0.000 0.481 46 A N -1.142 121.845 122.820 0.279 0.000 1.898 46 A HA -0.231 4.089 4.320 0.000 0.000 0.216 46 A C 2.026 179.771 177.584 0.268 0.000 1.181 46 A CA 1.448 53.619 52.037 0.224 0.000 0.620 46 A CB -1.373 17.756 19.000 0.214 0.000 0.819 46 A HN 0.483 nan 8.150 nan 0.000 0.442 47 Y N 0.859 121.282 120.300 0.203 0.000 2.053 47 Y HA -0.283 4.267 4.550 0.000 0.000 0.277 47 Y C 2.424 178.444 175.900 0.199 0.000 1.159 47 Y CA 2.278 60.536 58.100 0.264 0.000 1.125 47 Y CB -0.845 37.803 38.460 0.313 0.000 0.969 47 Y HN 0.459 nan 8.280 nan 0.000 0.492 48 Q N -0.672 119.078 119.800 -0.084 0.000 2.234 48 Q HA -0.248 4.092 4.340 0.000 0.000 0.206 48 Q C 2.429 178.343 176.000 -0.143 0.000 0.980 48 Q CA 1.827 57.471 55.803 -0.264 0.000 0.869 48 Q CB -0.229 28.311 28.738 -0.330 0.000 0.912 48 Q HN 0.599 nan 8.270 nan 0.000 0.436 49 M N 0.228 119.799 119.600 -0.049 0.000 2.193 49 M HA -0.131 4.349 4.480 0.000 0.000 0.265 49 M C 1.560 177.762 176.300 -0.163 0.000 1.071 49 M CA 1.401 56.622 55.300 -0.131 0.000 1.140 49 M CB 0.236 32.771 32.600 -0.108 0.000 1.369 49 M HN 0.009 nan 8.290 nan 0.000 0.423 50 K N -0.982 119.392 120.400 -0.044 0.000 2.098 50 K HA -0.028 4.292 4.320 0.000 0.000 0.203 50 K C -0.307 176.140 176.600 -0.254 0.000 1.051 50 K CA 0.774 57.005 56.287 -0.093 0.000 0.957 50 K CB -0.005 32.361 32.500 -0.224 0.000 0.738 50 K HN 0.219 nan 8.250 nan 0.000 0.447 51 Y N 1.402 121.692 120.300 -0.017 0.000 2.342 51 Y HA 0.270 4.820 4.550 0.000 0.000 0.338 51 Y C -0.642 175.210 175.900 -0.080 0.000 0.965 51 Y CA -1.405 56.675 58.100 -0.033 0.000 1.159 51 Y CB 1.302 39.729 38.460 -0.055 0.000 1.157 51 Y HN -0.062 nan 8.280 nan 0.000 0.486 52 D N 0.875 121.341 120.400 0.110 0.000 2.593 52 D HA 0.271 4.911 4.640 0.000 0.000 0.251 52 D C 0.425 176.766 176.300 0.068 0.000 1.140 52 D CA -0.308 53.738 54.000 0.076 0.000 0.855 52 D CB 1.970 42.839 40.800 0.116 0.000 1.267 52 D HN 0.421 nan 8.370 nan 0.000 0.532 53 S N 1.674 117.399 115.700 0.042 0.000 2.374 53 S HA -0.125 4.345 4.470 0.000 0.000 0.227 53 S C 1.738 176.322 174.600 -0.026 0.000 1.037 53 S CA 1.139 59.351 58.200 0.020 0.000 1.024 53 S CB 0.158 63.371 63.200 0.021 0.000 0.861 53 S HN 0.494 nan 8.310 nan 0.000 0.456 54 V N 0.090 119.962 119.914 -0.070 0.000 2.672 54 V HA 0.028 4.149 4.120 0.000 0.000 0.242 54 V C 1.888 177.801 176.094 -0.303 0.000 1.059 54 V CA 0.940 63.110 62.300 -0.215 0.000 1.081 54 V CB -0.335 31.292 31.823 -0.328 0.000 0.752 54 V HN 0.504 nan 8.190 nan 0.000 0.472 55 H N -0.050 118.995 119.070 -0.041 0.000 2.497 55 H HA 0.366 4.922 4.556 0.000 0.000 0.282 55 H C 1.251 176.537 175.328 -0.070 0.000 1.003 55 H CA 1.162 57.152 56.048 -0.098 0.000 1.307 55 H CB 0.599 30.336 29.762 -0.042 0.000 1.437 55 H HN 0.503 nan 8.280 nan 0.000 0.544 56 G N 0.848 109.695 108.800 0.079 0.000 2.483 56 G HA2 -0.170 3.790 3.960 0.000 0.000 0.521 56 G HA3 -0.170 3.790 3.960 0.000 0.000 0.521 56 G C -0.968 173.982 174.900 0.084 0.000 1.278 56 G CA -0.813 44.322 45.100 0.059 0.000 0.965 56 G HN 0.137 nan 8.290 nan 0.000 0.504 57 K N -0.378 120.055 120.400 0.054 0.000 2.298 57 K HA 0.395 4.715 4.320 0.000 0.000 0.280 57 K C -0.079 176.570 176.600 0.081 0.000 1.032 57 K CA -0.455 55.842 56.287 0.017 0.000 0.958 57 K CB 0.963 33.442 32.500 -0.036 0.000 0.978 57 K HN 0.349 nan 8.250 nan 0.000 0.472 58 F N 3.031 122.913 119.950 -0.114 0.000 2.578 58 F HA -0.039 4.488 4.527 0.000 0.000 0.381 58 F C 0.894 176.610 175.800 -0.140 0.000 1.069 58 F CA -0.132 57.816 58.000 -0.086 0.000 1.231 58 F CB 0.508 39.489 39.000 -0.032 0.000 1.086 58 F HN 0.297 nan 8.300 nan 0.000 0.564 59 K N 5.601 125.675 120.400 -0.544 0.000 2.745 59 K HA 0.124 4.444 4.320 0.000 0.000 0.223 59 K C -0.720 175.369 176.600 -0.852 0.000 1.057 59 K CA 0.156 56.083 56.287 -0.601 0.000 1.217 59 K CB -0.672 31.541 32.500 -0.479 0.000 0.993 59 K HN 0.745 nan 8.250 nan 0.000 0.478 60 H N -1.974 116.645 119.070 -0.751 0.000 2.985 60 H HA 0.234 4.790 4.556 0.000 0.000 0.360 60 H C -0.482 174.677 175.328 -0.281 0.000 1.221 60 H CA -1.068 54.636 56.048 -0.573 0.000 1.121 60 H CB 1.413 30.711 29.762 -0.772 0.000 1.854 60 H HN -0.031 nan 8.280 nan 0.000 0.551 61 S N 0.990 116.716 115.700 0.042 0.000 2.528 61 S HA 0.436 4.906 4.470 0.000 0.000 0.277 61 S C -0.148 174.557 174.600 0.175 0.000 1.297 61 S CA -0.785 57.468 58.200 0.089 0.000 1.052 61 S CB 0.541 63.784 63.200 0.071 0.000 0.917 61 S HN 0.359 nan 8.310 nan 0.000 0.492 62 V N 1.800 121.831 119.914 0.195 0.000 2.555 62 V HA 0.847 4.967 4.120 0.000 0.000 0.302 62 V C 0.125 176.313 176.094 0.156 0.000 1.038 62 V CA -0.640 61.792 62.300 0.221 0.000 0.887 62 V CB 1.479 33.462 31.823 0.267 0.000 0.991 62 V HN 0.957 nan 8.190 nan 0.000 0.434 63 S N 1.771 117.550 115.700 0.133 0.000 2.556 63 S HA 0.858 5.328 4.470 0.000 0.000 0.271 63 S C -0.483 174.165 174.600 0.080 0.000 1.135 63 S CA -0.161 58.099 58.200 0.101 0.000 0.858 63 S CB 2.253 65.504 63.200 0.085 0.000 1.114 63 S HN 1.166 nan 8.310 nan 0.000 0.468 64 T N 0.072 114.667 114.554 0.067 0.000 2.916 64 T HA 0.923 5.273 4.350 0.000 0.000 0.292 64 T C -0.570 174.150 174.700 0.033 0.000 1.055 64 T CA -0.528 61.599 62.100 0.046 0.000 1.009 64 T CB 1.676 70.577 68.868 0.055 0.000 1.118 64 T HN 0.591 nan 8.240 nan 0.000 0.497 65 T N 0.373 114.938 114.554 0.017 0.000 2.661 65 T HA 0.510 4.860 4.350 0.000 0.000 0.305 65 T C -1.559 173.140 174.700 -0.001 0.000 1.441 65 T CA -1.269 60.838 62.100 0.011 0.000 0.999 65 T CB 1.412 70.287 68.868 0.011 0.000 1.650 65 T HN 0.967 nan 8.240 nan 0.000 0.489 66 K N 0.297 120.696 120.400 -0.002 0.000 2.156 66 K HA 0.735 5.055 4.320 0.000 0.000 0.254 66 K C 1.198 177.790 176.600 -0.012 0.000 0.950 66 K CA -0.767 55.514 56.287 -0.009 0.000 0.849 66 K CB 1.522 34.020 32.500 -0.004 0.000 1.100 66 K HN 0.554 nan 8.250 nan 0.000 0.434 67 S N 2.155 117.844 115.700 -0.019 0.000 2.436 67 S HA -0.231 4.239 4.470 0.000 0.000 0.215 67 S C 0.437 175.030 174.600 -0.011 0.000 1.047 67 S CA 0.858 59.048 58.200 -0.017 0.000 1.086 67 S CB -0.763 62.424 63.200 -0.022 0.000 1.072 67 S HN 0.762 nan 8.310 nan 0.000 0.411 68 K N 1.590 121.983 120.400 -0.011 0.000 2.166 68 K HA 0.556 4.876 4.320 0.000 0.000 0.245 68 K C -3.040 173.557 176.600 -0.006 0.000 0.967 68 K CA -2.259 54.023 56.287 -0.008 0.000 0.863 68 K CB 1.274 33.768 32.500 -0.009 0.000 1.107 68 K HN 0.049 nan 8.250 nan 0.000 0.436 69 P HA 0.062 nan 4.420 nan 0.000 0.244 69 P C -0.722 176.577 177.300 -0.002 0.000 1.632 69 P CA -0.269 62.830 63.100 -0.002 0.000 0.944 69 P CB -0.168 31.532 31.700 -0.001 0.000 1.569 70 S N -2.319 113.379 115.700 -0.003 0.000 2.740 70 S HA 0.258 4.728 4.470 0.000 0.000 0.244 70 S C 0.620 175.218 174.600 -0.003 0.000 1.101 70 S CA -0.366 57.833 58.200 -0.003 0.000 1.123 70 S CB -0.280 62.918 63.200 -0.003 0.000 1.012 70 S HN -0.088 nan 8.310 nan 0.000 0.491 71 V N 0.172 120.084 119.914 -0.002 0.000 3.212 71 V HA 0.505 4.625 4.120 0.000 0.000 0.244 71 V C 1.797 177.891 176.094 0.001 0.000 1.151 71 V CA 1.256 63.554 62.300 -0.003 0.000 1.119 71 V CB 0.255 32.075 31.823 -0.005 0.000 0.838 71 V HN 0.913 nan 8.190 nan 0.000 0.470 72 A N 0.313 123.135 122.820 0.004 0.000 1.372 72 A HA -0.221 4.099 4.320 0.000 0.000 0.212 72 A C 0.571 178.161 177.584 0.010 0.000 0.540 72 A CA 1.022 53.063 52.037 0.007 0.000 1.116 72 A CB -1.239 17.765 19.000 0.007 0.000 1.461 72 A HN 0.516 nan 8.150 nan 0.000 0.720 73 K N 0.977 121.384 120.400 0.013 0.000 2.443 73 K HA 0.550 4.870 4.320 0.000 0.000 0.252 73 K C -1.672 174.938 176.600 0.017 0.000 0.933 73 K CA -0.906 55.393 56.287 0.020 0.000 0.792 73 K CB 1.762 34.281 32.500 0.031 0.000 1.185 73 K HN 0.253 nan 8.250 nan 0.000 0.425 74 D N 2.963 123.374 120.400 0.019 0.000 2.795 74 D HA -0.134 4.507 4.640 0.000 0.000 0.221 74 D C 0.342 176.640 176.300 -0.005 0.000 1.108 74 D CA 1.323 55.330 54.000 0.011 0.000 0.832 74 D CB 0.397 41.212 40.800 0.025 0.000 1.183 74 D HN 0.715 nan 8.370 nan 0.000 0.503 75 D N -1.251 119.130 120.400 -0.031 0.000 2.556 75 D HA 0.014 4.654 4.640 0.000 0.000 0.237 75 D C -0.267 175.965 176.300 -0.113 0.000 1.296 75 D CA -0.346 53.611 54.000 -0.072 0.000 0.807 75 D CB -0.213 40.550 40.800 -0.061 0.000 1.084 75 D HN 0.243 nan 8.370 nan 0.000 0.510 76 T N -0.715 113.788 114.554 -0.084 0.000 2.879 76 T HA 0.484 4.834 4.350 0.000 0.000 0.290 76 T C -0.420 174.235 174.700 -0.076 0.000 0.993 76 T CA -0.881 61.164 62.100 -0.092 0.000 0.975 76 T CB 1.457 70.295 68.868 -0.050 0.000 0.981 76 T HN -0.111 nan 8.240 nan 0.000 0.439 77 L N 3.730 124.882 121.223 -0.119 0.000 2.456 77 L HA 0.370 4.710 4.340 0.000 0.000 0.272 77 L C 0.199 177.076 176.870 0.012 0.000 1.189 77 L CA -0.131 54.668 54.840 -0.068 0.000 0.846 77 L CB 1.160 43.130 42.059 -0.148 0.000 1.111 77 L HN 0.692 nan 8.230 nan 0.000 0.475 78 V N 4.714 124.664 119.914 0.060 0.000 2.313 78 V HA 0.198 4.318 4.120 0.000 0.000 0.262 78 V C -0.064 176.119 176.094 0.149 0.000 1.011 78 V CA -0.596 61.761 62.300 0.095 0.000 0.858 78 V CB 1.406 33.272 31.823 0.072 0.000 1.104 78 V HN 0.427 nan 8.190 nan 0.000 0.456 79 V N 4.010 124.048 119.914 0.207 0.000 2.353 79 V HA 0.334 4.454 4.120 0.000 0.000 0.264 79 V C 1.184 177.403 176.094 0.208 0.000 1.049 79 V CA -0.223 62.238 62.300 0.269 0.000 0.896 79 V CB 0.460 32.542 31.823 0.433 0.000 1.025 79 V HN 0.993 nan 8.190 nan 0.000 0.475 80 N N 4.124 122.915 118.700 0.151 0.000 2.740 80 N HA -0.230 4.511 4.740 0.000 0.000 0.248 80 N C 1.071 176.702 175.510 0.203 0.000 1.062 80 N CA 1.234 54.336 53.050 0.086 0.000 0.704 80 N CB -0.834 37.608 38.487 -0.076 0.000 0.968 80 N HN 1.331 nan 8.380 nan 0.000 0.547 81 G N -1.037 107.875 108.800 0.187 0.000 2.284 81 G HA2 -0.284 3.676 3.960 0.000 0.000 0.230 81 G HA3 -0.284 3.676 3.960 0.000 0.000 0.230 81 G C -0.108 174.848 174.900 0.095 0.000 1.021 81 G CA 0.488 45.669 45.100 0.135 0.000 0.619 81 G HN 0.687 nan 8.290 nan 0.000 0.510 82 H N 0.509 119.604 119.070 0.041 0.000 2.481 82 H HA 0.743 5.299 4.556 0.000 0.000 0.339 82 H C 0.595 175.957 175.328 0.057 0.000 1.131 82 H CA -0.323 55.753 56.048 0.048 0.000 1.301 82 H CB 0.761 30.557 29.762 0.056 0.000 1.476 82 H HN 0.248 nan 8.280 nan 0.000 0.529 83 R N 2.645 123.221 120.500 0.128 0.000 2.247 83 R HA 0.323 4.663 4.340 0.000 0.000 0.329 83 R C -0.736 175.602 176.300 0.064 0.000 1.014 83 R CA -0.606 55.536 56.100 0.070 0.000 0.907 83 R CB 0.305 30.620 30.300 0.025 0.000 1.146 83 R HN 0.430 nan 8.270 nan 0.000 0.499 84 I N 3.060 123.657 120.570 0.045 0.000 2.440 84 I HA 0.195 4.366 4.170 0.000 0.000 0.294 84 I C -0.160 175.915 176.117 -0.070 0.000 0.995 84 I CA -0.776 60.526 61.300 0.003 0.000 1.306 84 I CB 1.006 38.993 38.000 -0.022 0.000 1.407 84 I HN 0.303 nan 8.210 nan 0.000 0.501 85 L N 6.334 127.517 121.223 -0.067 0.000 2.275 85 L HA 0.456 4.797 4.340 0.000 0.000 0.288 85 L C -0.666 176.093 176.870 -0.185 0.000 1.046 85 L CA 0.050 54.829 54.840 -0.103 0.000 0.805 85 L CB 0.711 42.737 42.059 -0.054 0.000 1.193 85 L HN 0.684 nan 8.230 nan 0.000 0.426 86 C N 4.924 124.063 119.300 -0.269 0.000 2.499 86 C HA 0.583 5.043 4.460 0.000 0.000 0.386 86 C C 0.473 175.330 174.990 -0.221 0.000 1.293 86 C CA -0.738 58.044 59.018 -0.392 0.000 1.884 86 C CB -0.131 27.262 27.740 -0.578 0.000 2.509 86 C HN 0.637 nan 8.230 nan 0.000 0.566 87 V N 3.086 122.896 119.914 -0.172 0.000 3.019 87 V HA 0.498 4.618 4.120 0.000 0.000 0.317 87 V C -0.195 175.865 176.094 -0.057 0.000 1.094 87 V CA -0.847 61.389 62.300 -0.107 0.000 1.000 87 V CB 2.162 33.913 31.823 -0.120 0.000 1.060 87 V HN 0.700 nan 8.190 nan 0.000 0.443 88 K N 2.498 122.867 120.400 -0.052 0.000 2.276 88 K HA 0.616 4.936 4.320 0.000 0.000 0.285 88 K C 0.043 176.640 176.600 -0.005 0.000 1.062 88 K CA 0.007 56.287 56.287 -0.011 0.000 0.918 88 K CB 0.673 33.163 32.500 -0.016 0.000 1.055 88 K HN 0.885 nan 8.250 nan 0.000 0.477 89 A N 4.752 127.601 122.820 0.048 0.000 2.587 89 A HA 0.048 4.368 4.320 0.000 0.000 0.235 89 A C -0.340 177.266 177.584 0.038 0.000 1.044 89 A CA 0.433 52.509 52.037 0.067 0.000 0.754 89 A CB -0.003 19.061 19.000 0.106 0.000 0.968 89 A HN 0.703 nan 8.150 nan 0.000 0.509 90 Q N 1.011 120.832 119.800 0.034 0.000 2.387 90 Q HA 0.349 4.689 4.340 0.000 0.000 0.273 90 Q C 0.583 176.637 176.000 0.090 0.000 1.089 90 Q CA -0.732 55.084 55.803 0.021 0.000 0.824 90 Q CB 1.883 30.590 28.738 -0.052 0.000 1.367 90 Q HN 0.846 nan 8.270 nan 0.000 0.443 91 R N 0.438 120.994 120.500 0.094 0.000 2.153 91 R HA 0.046 4.386 4.340 0.000 0.000 0.218 91 R C 0.673 177.112 176.300 0.233 0.000 1.072 91 R CA 0.606 56.799 56.100 0.156 0.000 0.990 91 R CB 0.350 30.707 30.300 0.096 0.000 0.889 91 R HN 0.420 nan 8.270 nan 0.000 0.452 92 N N 0.239 119.004 118.700 0.110 0.000 2.461 92 N HA 0.133 4.873 4.740 0.000 0.000 0.284 92 N C -2.492 172.950 175.510 -0.114 0.000 1.049 92 N CA -1.846 51.243 53.050 0.065 0.000 0.889 92 N CB 2.256 40.774 38.487 0.050 0.000 1.365 92 N HN -0.253 nan 8.380 nan 0.000 0.499 93 P HA 0.074 nan 4.420 nan 0.000 0.230 93 P C 0.752 177.841 177.300 -0.352 0.000 1.158 93 P CA 0.467 63.259 63.100 -0.512 0.000 0.769 93 P CB 0.215 31.295 31.700 -1.032 0.000 0.807 94 A N -0.342 122.355 122.820 -0.204 0.000 2.235 94 A HA -0.060 4.260 4.320 0.000 0.000 0.208 94 A C 1.392 178.907 177.584 -0.116 0.000 1.172 94 A CA 0.965 52.932 52.037 -0.117 0.000 0.786 94 A CB -0.696 18.269 19.000 -0.059 0.000 0.804 94 A HN 0.062 nan 8.150 nan 0.000 0.479 95 D N -0.117 120.192 120.400 -0.152 0.000 2.388 95 D HA 0.178 4.818 4.640 0.000 0.000 0.221 95 D C -0.008 176.153 176.300 -0.232 0.000 1.133 95 D CA -0.008 53.904 54.000 -0.146 0.000 0.831 95 D CB 0.318 41.057 40.800 -0.101 0.000 0.962 95 D HN 0.268 nan 8.370 nan 0.000 0.502 96 L N 2.069 123.074 121.223 -0.364 0.000 2.395 96 L HA 0.187 4.528 4.340 0.000 0.000 0.269 96 L C -1.685 174.857 176.870 -0.547 0.000 1.133 96 L CA -1.131 53.316 54.840 -0.656 0.000 0.812 96 L CB 0.853 42.133 42.059 -1.299 0.000 1.125 96 L HN -0.245 nan 8.230 nan 0.000 0.452 97 P HA 0.038 nan 4.420 nan 0.000 0.226 97 P C 0.704 177.949 177.300 -0.091 0.000 1.758 97 P CA 0.054 63.012 63.100 -0.237 0.000 0.896 97 P CB -0.152 31.439 31.700 -0.182 0.000 1.784 98 W N 0.950 122.254 121.300 0.006 0.000 2.329 98 W HA -0.121 4.540 4.660 0.001 0.000 0.324 98 W C 2.586 179.106 176.519 0.000 0.000 1.222 98 W CA 0.952 58.305 57.345 0.013 0.000 1.270 98 W CB -1.168 28.310 29.460 0.030 0.000 1.167 98 W HN 0.130 nan 8.180 nan 0.000 0.467 99 G N 0.135 109.086 108.800 0.253 0.000 2.432 99 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 99 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 99 G C 1.403 176.357 174.900 0.090 0.000 1.135 99 G CA 1.203 46.381 45.100 0.131 0.000 0.767 99 G HN 0.189 nan 8.290 nan 0.000 0.550 100 K N -0.408 120.038 120.400 0.076 0.000 2.007 100 K HA 0.060 4.380 4.320 0.000 0.000 0.206 100 K C 2.268 178.901 176.600 0.056 0.000 1.047 100 K CA 0.479 56.793 56.287 0.044 0.000 0.937 100 K CB -0.237 32.272 32.500 0.014 0.000 0.718 100 K HN 0.152 nan 8.250 nan 0.000 0.438 101 L N 0.634 121.907 121.223 0.083 0.000 2.265 101 L HA -0.027 4.314 4.340 0.000 0.000 0.215 101 L C 1.407 178.340 176.870 0.105 0.000 1.117 101 L CA 2.169 57.067 54.840 0.098 0.000 0.782 101 L CB -0.727 41.420 42.059 0.148 0.000 0.914 101 L HN 0.690 nan 8.230 nan 0.000 0.441 102 G N -1.729 107.138 108.800 0.112 0.000 2.144 102 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 102 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 102 G C 0.285 175.226 174.900 0.068 0.000 0.988 102 G CA 0.134 45.279 45.100 0.076 0.000 0.659 102 G HN 0.135 nan 8.290 nan 0.000 0.522 103 V N 1.193 121.170 119.914 0.106 0.000 2.686 103 V HA 0.433 4.553 4.120 0.000 0.000 0.295 103 V C 1.366 177.407 176.094 -0.088 0.000 1.055 103 V CA 0.993 63.300 62.300 0.011 0.000 1.050 103 V CB 1.477 33.281 31.823 -0.031 0.000 0.984 103 V HN 0.660 nan 8.190 nan 0.000 0.482 104 E N 2.821 122.928 120.200 -0.155 0.000 2.406 104 E HA 0.078 4.428 4.350 0.000 0.000 0.204 104 E C -0.487 175.830 176.600 -0.472 0.000 0.820 104 E CA -0.097 56.123 56.400 -0.300 0.000 1.136 104 E CB 0.277 29.783 29.700 -0.323 0.000 1.129 104 E HN 0.580 nan 8.360 nan 0.000 0.530 105 Y N 2.403 122.598 120.300 -0.174 0.000 2.353 105 Y HA 0.416 4.966 4.550 0.000 0.000 0.340 105 Y C -0.057 175.654 175.900 -0.315 0.000 0.972 105 Y CA -1.007 56.970 58.100 -0.204 0.000 1.157 105 Y CB 1.951 40.322 38.460 -0.149 0.000 1.157 105 Y HN -0.052 nan 8.280 nan 0.000 0.495 106 V N 5.466 125.200 119.914 -0.300 0.000 2.547 106 V HA 0.599 4.719 4.120 0.000 0.000 0.299 106 V C -0.627 175.293 176.094 -0.290 0.000 1.040 106 V CA -0.796 61.215 62.300 -0.481 0.000 0.913 106 V CB 1.313 32.567 31.823 -0.948 0.000 0.992 106 V HN 0.701 nan 8.190 nan 0.000 0.449 107 I N 5.359 125.808 120.570 -0.203 0.000 2.354 107 I HA 0.452 4.622 4.170 0.000 0.000 0.286 107 I C -0.030 176.058 176.117 -0.050 0.000 1.007 107 I CA -0.498 60.747 61.300 -0.092 0.000 1.167 107 I CB 1.405 39.389 38.000 -0.028 0.000 1.320 107 I HN 0.621 nan 8.210 nan 0.000 0.458 108 E N 4.258 124.435 120.200 -0.039 0.000 2.259 108 E HA 0.284 4.635 4.350 0.000 0.000 0.281 108 E C -0.026 176.650 176.600 0.126 0.000 1.037 108 E CA 0.105 56.538 56.400 0.055 0.000 0.854 108 E CB 1.536 31.286 29.700 0.084 0.000 1.051 108 E HN 0.559 nan 8.360 nan 0.000 0.409 109 S N 0.708 116.508 115.700 0.167 0.000 2.820 109 S HA -0.032 4.438 4.470 0.000 0.000 0.265 109 S C 1.437 176.136 174.600 0.165 0.000 1.043 109 S CA 0.123 58.414 58.200 0.151 0.000 1.245 109 S CB 0.497 63.771 63.200 0.123 0.000 1.187 109 S HN 0.585 nan 8.310 nan 0.000 0.673 110 T N 0.280 114.971 114.554 0.227 0.000 2.777 110 T HA 0.211 4.562 4.350 0.000 0.000 0.266 110 T C 1.816 176.616 174.700 0.166 0.000 1.040 110 T CA 1.376 63.615 62.100 0.232 0.000 1.141 110 T CB -0.703 68.385 68.868 0.367 0.000 0.868 110 T HN 0.947 nan 8.240 nan 0.000 0.444 111 G N 0.542 109.444 108.800 0.170 0.000 2.131 111 G HA2 -0.102 3.858 3.960 0.000 0.000 0.223 111 G HA3 -0.102 3.858 3.960 0.000 0.000 0.223 111 G C 0.295 175.208 174.900 0.022 0.000 0.990 111 G CA 0.111 45.266 45.100 0.092 0.000 0.671 111 G HN 0.490 nan 8.290 nan 0.000 0.521 112 L N -1.120 120.095 121.223 -0.014 0.000 3.086 112 L HA 0.556 4.897 4.340 0.000 0.000 0.274 112 L C 0.507 176.947 176.870 -0.717 0.000 1.184 112 L CA 0.045 54.645 54.840 -0.401 0.000 1.002 112 L CB 0.088 41.763 42.059 -0.640 0.000 1.383 112 L HN 0.208 nan 8.230 nan 0.000 0.582 113 F N -1.863 118.146 119.950 0.099 0.000 2.677 113 F HA 0.266 4.793 4.527 0.000 0.000 0.388 113 F C 1.636 177.500 175.800 0.106 0.000 1.400 113 F CA -0.109 57.958 58.000 0.110 0.000 1.162 113 F CB 0.083 39.177 39.000 0.156 0.000 1.135 113 F HN -0.289 nan 8.300 nan 0.000 0.516 114 T N 0.359 115.010 114.554 0.162 0.000 2.867 114 T HA -0.055 4.295 4.350 0.000 0.000 0.268 114 T C 0.991 175.761 174.700 0.116 0.000 1.057 114 T CA 0.982 63.157 62.100 0.124 0.000 1.136 114 T CB -0.078 68.831 68.868 0.069 0.000 0.874 114 T HN 0.107 nan 8.240 nan 0.000 0.466 115 V N 2.086 122.065 119.914 0.108 0.000 2.479 115 V HA 0.271 4.391 4.120 0.000 0.000 0.281 115 V C 1.457 177.626 176.094 0.125 0.000 1.031 115 V CA -0.685 61.673 62.300 0.096 0.000 1.038 115 V CB 0.873 32.740 31.823 0.073 0.000 0.981 115 V HN 0.249 nan 8.190 nan 0.000 0.478 116 K N 3.608 124.071 120.400 0.106 0.000 2.127 116 K HA -0.246 4.074 4.320 0.000 0.000 0.208 116 K C 2.061 178.736 176.600 0.125 0.000 1.047 116 K CA 2.338 58.694 56.287 0.115 0.000 0.927 116 K CB -0.084 32.471 32.500 0.092 0.000 0.716 116 K HN 0.973 nan 8.250 nan 0.000 0.450 117 S N 0.165 115.931 115.700 0.110 0.000 2.357 117 S HA -0.029 4.441 4.470 0.000 0.000 0.221 117 S C 2.266 176.943 174.600 0.127 0.000 1.031 117 S CA 0.707 58.969 58.200 0.102 0.000 0.982 117 S CB -0.466 62.783 63.200 0.080 0.000 0.853 117 S HN 0.415 nan 8.310 nan 0.000 0.458 118 A N 2.516 125.432 122.820 0.162 0.000 1.892 118 A HA 0.083 4.404 4.320 0.000 0.000 0.218 118 A C 2.463 180.198 177.584 0.251 0.000 1.188 118 A CA 2.126 54.311 52.037 0.247 0.000 0.631 118 A CB -1.521 17.675 19.000 0.326 0.000 0.822 118 A HN 0.946 nan 8.150 nan 0.000 0.447 119 A N -1.227 121.750 122.820 0.261 0.000 2.209 119 A HA -0.005 4.316 4.320 0.000 0.000 0.212 119 A C 1.778 179.510 177.584 0.247 0.000 1.158 119 A CA 1.384 53.590 52.037 0.282 0.000 0.742 119 A CB -0.381 18.778 19.000 0.265 0.000 0.790 119 A HN 0.659 nan 8.150 nan 0.000 0.472 120 E N -0.708 119.589 120.200 0.162 0.000 2.442 120 E HA 0.031 4.381 4.350 0.000 0.000 0.195 120 E C 1.950 178.607 176.600 0.096 0.000 1.030 120 E CA 0.389 56.868 56.400 0.130 0.000 0.869 120 E CB -0.154 29.607 29.700 0.101 0.000 0.857 120 E HN 0.584 nan 8.360 nan 0.000 0.505 121 G N 0.435 109.260 108.800 0.043 0.000 2.450 121 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 121 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 121 G C 1.211 176.103 174.900 -0.013 0.000 1.130 121 G CA 0.715 45.797 45.100 -0.030 0.000 0.760 121 G HN 0.341 nan 8.290 nan 0.000 0.557 122 H N 0.483 119.612 119.070 0.098 0.000 2.319 122 H HA -0.035 4.521 4.556 0.000 0.000 0.299 122 H C 2.744 178.158 175.328 0.144 0.000 1.092 122 H CA 1.297 57.466 56.048 0.201 0.000 1.302 122 H CB -0.367 29.442 29.762 0.078 0.000 1.373 122 H HN 0.280 nan 8.280 nan 0.000 0.497 123 L N 0.237 121.566 121.223 0.177 0.000 2.081 123 L HA -0.208 4.132 4.340 0.000 0.000 0.212 123 L C 2.738 179.653 176.870 0.075 0.000 1.080 123 L CA 1.414 56.303 54.840 0.081 0.000 0.754 123 L CB -0.325 41.759 42.059 0.042 0.000 0.893 123 L HN 0.164 nan 8.230 nan 0.000 0.433 124 R N 0.311 120.858 120.500 0.079 0.000 2.200 124 R HA -0.034 4.306 4.340 0.000 0.000 0.208 124 R C 1.948 178.286 176.300 0.064 0.000 1.033 124 R CA 0.861 56.991 56.100 0.050 0.000 1.000 124 R CB -0.127 30.190 30.300 0.028 0.000 0.906 124 R HN 0.277 nan 8.270 nan 0.000 0.462 125 G N -0.892 107.982 108.800 0.124 0.000 2.920 125 G HA2 0.148 4.109 3.960 0.000 0.000 0.208 125 G HA3 0.148 4.109 3.960 0.000 0.000 0.208 125 G C 0.805 175.822 174.900 0.196 0.000 1.159 125 G CA 0.281 45.461 45.100 0.133 0.000 0.784 125 G HN 0.518 nan 8.290 nan 0.000 0.535 126 G N -1.375 107.522 108.800 0.163 0.000 2.157 126 G HA2 0.101 4.062 3.960 0.000 0.000 0.248 126 G HA3 0.101 4.062 3.960 0.000 0.000 0.248 126 G C 0.606 175.589 174.900 0.137 0.000 0.979 126 G CA 0.290 45.467 45.100 0.128 0.000 0.650 126 G HN 1.283 nan 8.290 nan 0.000 0.529 127 A N -0.603 122.320 122.820 0.171 0.000 2.327 127 A HA 0.806 5.126 4.320 0.000 0.000 0.255 127 A C 1.224 178.755 177.584 -0.089 0.000 1.099 127 A CA 1.165 53.164 52.037 -0.063 0.000 0.801 127 A CB 0.513 19.323 19.000 -0.316 0.000 1.062 127 A HN 0.658 nan 8.150 nan 0.000 0.496 128 R N -1.102 119.284 120.500 -0.191 0.000 2.310 128 R HA 0.189 4.529 4.340 0.000 0.000 0.199 128 R C -0.384 175.820 176.300 -0.160 0.000 0.891 128 R CA 0.452 56.439 56.100 -0.188 0.000 1.060 128 R CB 0.317 30.457 30.300 -0.267 0.000 1.188 128 R HN 0.620 nan 8.270 nan 0.000 0.607 129 K N 0.734 121.012 120.400 -0.202 0.000 2.501 129 K HA 0.346 4.666 4.320 0.000 0.000 0.252 129 K C -1.677 174.908 176.600 -0.024 0.000 0.934 129 K CA -0.704 55.561 56.287 -0.036 0.000 0.797 129 K CB 2.945 35.462 32.500 0.028 0.000 1.270 129 K HN -0.150 nan 8.250 nan 0.000 0.431 130 V N 2.505 122.439 119.914 0.034 0.000 2.448 130 V HA 0.341 4.461 4.120 0.000 0.000 0.295 130 V C -0.589 175.519 176.094 0.024 0.000 1.025 130 V CA -0.868 61.418 62.300 -0.024 0.000 0.859 130 V CB 2.028 33.851 31.823 -0.001 0.000 0.988 130 V HN 0.445 nan 8.190 nan 0.000 0.431 131 V N 6.728 126.633 119.914 -0.015 0.000 2.313 131 V HA 0.429 4.549 4.120 0.000 0.000 0.278 131 V C 0.092 176.204 176.094 0.031 0.000 1.017 131 V CA -0.377 61.932 62.300 0.016 0.000 0.823 131 V CB 1.457 33.269 31.823 -0.018 0.000 1.010 131 V HN 0.661 nan 8.190 nan 0.000 0.443 132 I N 4.620 125.237 120.570 0.078 0.000 2.363 132 I HA 0.094 4.264 4.170 0.000 0.000 0.292 132 I C 1.316 177.515 176.117 0.137 0.000 1.075 132 I CA 0.192 61.558 61.300 0.109 0.000 1.333 132 I CB 1.307 39.384 38.000 0.127 0.000 1.415 132 I HN 0.722 nan 8.210 nan 0.000 0.502 133 S N 5.358 121.149 115.700 0.153 0.000 2.967 133 S HA 0.483 4.953 4.470 0.000 0.000 0.254 133 S C 0.205 174.962 174.600 0.262 0.000 1.089 133 S CA -0.216 58.132 58.200 0.246 0.000 1.183 133 S CB -0.362 62.978 63.200 0.234 0.000 0.848 133 S HN 0.736 nan 8.310 nan 0.000 0.477 134 A N 0.781 123.719 122.820 0.197 0.000 2.586 134 A HA 0.700 5.020 4.320 0.000 0.000 0.291 134 A C -3.362 174.285 177.584 0.105 0.000 1.062 134 A CA -1.604 50.499 52.037 0.111 0.000 0.666 134 A CB 0.228 19.272 19.000 0.074 0.000 1.281 134 A HN 0.257 nan 8.150 nan 0.000 0.421 135 P HA 0.363 nan 4.420 nan 0.000 0.262 135 P C -0.140 177.193 177.300 0.055 0.000 1.199 135 P CA 0.783 63.915 63.100 0.053 0.000 0.763 135 P CB 0.751 32.466 31.700 0.025 0.000 0.790 136 A N 3.209 126.065 122.820 0.060 0.000 2.261 136 A HA 0.768 5.089 4.320 0.000 0.000 0.323 136 A C 0.035 177.647 177.584 0.047 0.000 1.107 136 A CA -0.308 51.769 52.037 0.066 0.000 0.883 136 A CB 1.056 20.106 19.000 0.084 0.000 1.251 136 A HN 0.424 nan 8.150 nan 0.000 0.502 137 S N -1.908 113.823 115.700 0.051 0.000 2.632 137 S HA 0.609 5.080 4.470 0.000 0.000 0.289 137 S C 0.158 174.785 174.600 0.044 0.000 1.115 137 S CA 0.587 58.810 58.200 0.038 0.000 0.889 137 S CB 1.280 64.498 63.200 0.031 0.000 1.116 137 S HN 2.652 nan 8.310 nan 0.000 0.486 138 G N 0.882 109.702 108.800 0.033 0.000 2.291 138 G HA2 0.224 4.184 3.960 0.000 0.000 0.271 138 G HA3 0.224 4.184 3.960 0.000 0.000 0.271 138 G C 1.157 176.079 174.900 0.037 0.000 1.099 138 G CA 0.582 45.704 45.100 0.035 0.000 0.919 138 G HN 2.176 nan 8.290 nan 0.000 0.496 139 G N -1.959 106.857 108.800 0.027 0.000 2.160 139 G HA2 0.213 4.173 3.960 0.000 0.000 0.244 139 G HA3 0.213 4.173 3.960 0.000 0.000 0.244 139 G C 0.782 175.701 174.900 0.030 0.000 1.022 139 G CA 1.046 46.160 45.100 0.023 0.000 0.741 139 G HN 2.359 nan 8.290 nan 0.000 0.508 140 A N -0.519 122.322 122.820 0.035 0.000 2.371 140 A HA 0.719 5.039 4.320 0.000 0.000 0.257 140 A C 0.572 178.155 177.584 -0.002 0.000 1.089 140 A CA 0.394 52.458 52.037 0.044 0.000 0.794 140 A CB 0.623 19.663 19.000 0.066 0.000 1.029 140 A HN 0.819 nan 8.150 nan 0.000 0.488 141 K N 1.239 121.632 120.400 -0.012 0.000 2.276 141 K HA 0.379 4.699 4.320 0.000 0.000 0.283 141 K C -0.473 175.972 176.600 -0.259 0.000 1.044 141 K CA 0.370 56.565 56.287 -0.155 0.000 0.944 141 K CB 0.354 32.774 32.500 -0.132 0.000 1.012 141 K HN 0.590 nan 8.250 nan 0.000 0.472 142 T N 4.939 119.278 114.554 -0.358 0.000 2.795 142 T HA 0.521 4.871 4.350 0.000 0.000 0.282 142 T C -0.741 173.663 174.700 -0.494 0.000 0.980 142 T CA -0.311 61.628 62.100 -0.270 0.000 1.012 142 T CB 0.163 68.965 68.868 -0.111 0.000 0.936 142 T HN 0.323 nan 8.240 nan 0.000 0.457 143 F N 1.096 121.073 119.950 0.044 0.000 2.561 143 F HA 0.698 5.225 4.527 0.000 0.000 0.321 143 F C -0.232 175.573 175.800 0.009 0.000 1.065 143 F CA -1.128 56.893 58.000 0.036 0.000 0.934 143 F CB 1.804 40.828 39.000 0.039 0.000 1.215 143 F HN 0.180 nan 8.300 nan 0.000 0.471 144 V N 3.748 123.781 119.914 0.197 0.000 2.577 144 V HA 0.327 4.447 4.120 0.000 0.000 0.303 144 V C -0.249 175.854 176.094 0.016 0.000 1.042 144 V CA -0.916 61.426 62.300 0.070 0.000 0.872 144 V CB 1.854 33.696 31.823 0.032 0.000 0.998 144 V HN 0.603 nan 8.190 nan 0.000 0.423 145 M N 3.239 122.772 119.600 -0.113 0.000 2.238 145 M HA 0.265 4.745 4.480 0.000 0.000 0.350 145 M C 1.325 177.411 176.300 -0.357 0.000 1.321 145 M CA 1.109 56.209 55.300 -0.333 0.000 1.097 145 M CB -0.016 32.350 32.600 -0.390 0.000 1.713 145 M HN 1.091 nan 8.290 nan 0.000 0.455 146 G N 2.968 111.458 108.800 -0.517 0.000 2.147 146 G HA2 -0.164 3.797 3.960 0.000 0.000 0.244 146 G HA3 -0.164 3.797 3.960 0.000 0.000 0.244 146 G C 0.371 175.154 174.900 -0.194 0.000 1.005 146 G CA 0.288 45.226 45.100 -0.269 0.000 0.713 146 G HN 0.575 nan 8.290 nan 0.000 0.515 147 V N -0.439 119.425 119.914 -0.084 0.000 3.103 147 V HA 0.237 4.357 4.120 0.000 0.000 0.229 147 V C 1.484 177.621 176.094 0.073 0.000 1.304 147 V CA 1.491 63.700 62.300 -0.152 0.000 1.298 147 V CB 0.523 32.296 31.823 -0.084 0.000 1.093 147 V HN 0.718 nan 8.190 nan 0.000 0.489 148 N N -0.194 118.620 118.700 0.190 0.000 1.997 148 N HA -0.075 4.665 4.740 0.000 0.000 0.225 148 N C 1.330 177.024 175.510 0.308 0.000 1.383 148 N CA 0.445 53.624 53.050 0.215 0.000 0.770 148 N CB -0.493 38.102 38.487 0.179 0.000 1.178 148 N HN 0.614 nan 8.380 nan 0.000 0.515 149 H N 0.248 119.375 119.070 0.096 0.000 2.538 149 H HA 0.037 4.593 4.556 0.000 0.000 0.294 149 H C 0.466 175.758 175.328 -0.060 0.000 1.083 149 H CA 0.929 56.929 56.048 -0.079 0.000 1.233 149 H CB -0.380 29.122 29.762 -0.432 0.000 1.360 149 H HN 0.138 nan 8.280 nan 0.000 0.571 150 N N 0.834 119.295 118.700 -0.399 0.000 2.446 150 N HA -0.076 4.664 4.740 0.000 0.000 0.179 150 N C 0.850 176.395 175.510 0.059 0.000 1.054 150 N CA 0.180 53.090 53.050 -0.233 0.000 0.905 150 N CB -0.077 38.228 38.487 -0.304 0.000 0.973 150 N HN 0.344 nan 8.380 nan 0.000 0.448 151 N N 0.100 118.919 118.700 0.199 0.000 2.573 151 N HA -0.145 4.595 4.740 0.000 0.000 0.187 151 N C 0.038 175.768 175.510 0.367 0.000 1.107 151 N CA 0.175 53.383 53.050 0.264 0.000 0.918 151 N CB -0.415 38.242 38.487 0.283 0.000 0.966 151 N HN 0.336 nan 8.380 nan 0.000 0.448 152 Y N 1.951 122.393 120.300 0.236 0.000 2.632 152 Y HA 0.092 4.642 4.550 0.000 0.000 0.329 152 Y C 0.060 175.986 175.900 0.045 0.000 1.174 152 Y CA -0.516 57.641 58.100 0.095 0.000 1.469 152 Y CB 0.047 38.314 38.460 -0.320 0.000 1.242 152 Y HN -0.095 nan 8.280 nan 0.000 0.540 153 N N 8.502 126.783 118.700 -0.698 0.000 2.569 153 N HA 0.353 5.094 4.740 0.000 0.000 0.254 153 N C -2.446 172.540 175.510 -0.873 0.000 1.004 153 N CA -2.672 50.016 53.050 -0.604 0.000 0.904 153 N CB 1.794 40.132 38.487 -0.248 0.000 1.165 153 N HN 0.296 nan 8.380 nan 0.000 0.513 154 P HA -0.095 nan 4.420 nan 0.000 0.218 154 P C 0.886 178.051 177.300 -0.225 0.000 1.146 154 P CA 1.206 64.028 63.100 -0.464 0.000 0.813 154 P CB 0.381 31.969 31.700 -0.187 0.000 0.778 155 R N -1.449 118.925 120.500 -0.209 0.000 2.210 155 R HA 0.007 4.348 4.340 0.000 0.000 0.203 155 R C 1.738 177.976 176.300 -0.103 0.000 1.010 155 R CA 0.734 56.792 56.100 -0.069 0.000 1.008 155 R CB 0.079 30.352 30.300 -0.045 0.000 0.923 155 R HN 0.063 nan 8.270 nan 0.000 0.469 156 E N 0.064 120.110 120.200 -0.256 0.000 2.175 156 E HA 0.037 4.387 4.350 0.000 0.000 0.195 156 E C -0.126 176.271 176.600 -0.338 0.000 0.934 156 E CA 0.698 56.980 56.400 -0.196 0.000 0.870 156 E CB 0.398 30.031 29.700 -0.112 0.000 0.838 156 E HN 0.129 nan 8.360 nan 0.000 0.474 157 Q N 0.916 120.506 119.800 -0.351 0.000 2.303 157 Q HA 0.261 4.601 4.340 0.000 0.000 0.257 157 Q C 0.158 176.007 176.000 -0.252 0.000 0.941 157 Q CA -0.026 55.705 55.803 -0.120 0.000 0.931 157 Q CB 1.209 30.116 28.738 0.282 0.000 1.215 157 Q HN 0.324 nan 8.270 nan 0.000 0.437 158 H N 0.222 119.402 119.070 0.183 0.000 2.824 158 H HA 0.230 4.786 4.556 0.000 0.000 0.238 158 H C -0.168 175.235 175.328 0.126 0.000 0.931 158 H CA 0.207 56.340 56.048 0.142 0.000 1.090 158 H CB 1.466 31.278 29.762 0.084 0.000 1.433 158 H HN 0.229 nan 8.280 nan 0.000 0.437 159 V N 4.051 124.103 119.914 0.231 0.000 2.334 159 V HA 0.299 4.419 4.120 0.000 0.000 0.281 159 V C 0.015 176.209 176.094 0.167 0.000 1.016 159 V CA -0.626 61.777 62.300 0.172 0.000 0.832 159 V CB 1.533 33.450 31.823 0.156 0.000 0.999 159 V HN 0.146 nan 8.190 nan 0.000 0.439 160 V N 2.470 122.488 119.914 0.173 0.000 2.960 160 V HA 0.904 5.025 4.120 0.000 0.000 0.315 160 V C -0.212 175.979 176.094 0.163 0.000 1.087 160 V CA -0.657 61.767 62.300 0.206 0.000 0.982 160 V CB 2.176 34.208 31.823 0.349 0.000 1.039 160 V HN 0.706 nan 8.190 nan 0.000 0.437 161 S N 1.351 117.143 115.700 0.153 0.000 2.501 161 S HA 0.471 4.941 4.470 0.000 0.000 0.301 161 S C 0.103 174.797 174.600 0.157 0.000 1.096 161 S CA -0.522 57.759 58.200 0.134 0.000 1.063 161 S CB 1.369 64.628 63.200 0.099 0.000 1.042 161 S HN 0.934 nan 8.310 nan 0.000 0.494 162 N N 2.701 121.493 118.700 0.154 0.000 2.346 162 N HA 0.429 5.170 4.740 0.000 0.000 0.225 162 N C 0.578 176.219 175.510 0.219 0.000 1.144 162 N CA 0.686 53.814 53.050 0.129 0.000 0.837 162 N CB -0.463 38.005 38.487 -0.033 0.000 1.069 162 N HN 1.007 nan 8.380 nan 0.000 0.487 163 A N -0.721 122.212 122.820 0.188 0.000 6.219 163 A HA -0.196 4.124 4.320 0.000 0.000 0.263 163 A C 0.588 178.302 177.584 0.217 0.000 2.100 163 A CA 0.819 52.956 52.037 0.168 0.000 0.709 163 A CB -1.988 17.089 19.000 0.129 0.000 1.081 163 A HN 0.756 nan 8.150 nan 0.000 0.372 164 S N -1.935 113.833 115.700 0.113 0.000 2.748 164 S HA 0.558 5.029 4.470 0.000 0.000 0.299 164 S C 1.478 176.058 174.600 -0.034 0.000 1.119 164 S CA 0.361 58.539 58.200 -0.035 0.000 0.997 164 S CB 0.805 63.983 63.200 -0.038 0.000 1.223 164 S HN 2.287 nan 8.310 nan 0.000 0.541 165 C N -0.257 118.945 119.300 -0.163 0.000 2.508 165 C HA 0.078 4.538 4.460 0.000 0.000 0.280 165 C C 2.707 177.666 174.990 -0.052 0.000 1.262 165 C CA 1.125 60.142 59.018 -0.001 0.000 1.706 165 C CB -2.242 25.561 27.740 0.104 0.000 2.078 165 C HN 0.887 nan 8.230 nan 0.000 0.480 166 T N 1.607 116.153 114.554 -0.014 0.000 2.737 166 T HA -0.166 4.184 4.350 0.000 0.000 0.269 166 T C 1.789 176.399 174.700 -0.151 0.000 1.040 166 T CA 2.450 64.469 62.100 -0.136 0.000 1.142 166 T CB -0.804 68.099 68.868 0.058 0.000 0.861 166 T HN 0.708 nan 8.240 nan 0.000 0.456 167 T N 2.307 116.825 114.554 -0.060 0.000 2.746 167 T HA -0.093 4.257 4.350 0.000 0.000 0.267 167 T C 1.986 176.655 174.700 -0.051 0.000 1.039 167 T CA 0.894 62.971 62.100 -0.038 0.000 1.142 167 T CB -0.367 68.506 68.868 0.007 0.000 0.866 167 T HN 0.448 nan 8.240 nan 0.000 0.444 168 N N 0.328 119.012 118.700 -0.027 0.000 2.223 168 N HA -0.108 4.632 4.740 0.000 0.000 0.185 168 N C 2.145 177.575 175.510 -0.133 0.000 1.016 168 N CA 0.946 53.977 53.050 -0.031 0.000 0.863 168 N CB -0.285 38.249 38.487 0.079 0.000 0.983 168 N HN 0.381 nan 8.380 nan 0.000 0.429 169 C N 0.569 119.692 119.300 -0.295 0.000 2.489 169 C HA 0.029 4.489 4.460 0.000 0.000 0.279 169 C C 2.698 177.567 174.990 -0.201 0.000 1.266 169 C CA 0.185 58.984 59.018 -0.364 0.000 1.707 169 C CB -1.080 26.165 27.740 -0.825 0.000 2.059 169 C HN 0.364 nan 8.230 nan 0.000 0.481 170 L N 1.815 122.935 121.223 -0.173 0.000 2.093 170 L HA 0.147 4.487 4.340 0.000 0.000 0.208 170 L C 2.562 179.386 176.870 -0.077 0.000 1.085 170 L CA 2.318 57.094 54.840 -0.106 0.000 0.755 170 L CB -0.888 41.122 42.059 -0.082 0.000 0.904 170 L HN 0.377 nan 8.230 nan 0.000 0.435 171 A N 0.383 123.165 122.820 -0.064 0.000 1.865 171 A HA -0.096 4.224 4.320 0.000 0.000 0.217 171 A C 0.094 177.669 177.584 -0.015 0.000 1.191 171 A CA 1.918 53.938 52.037 -0.029 0.000 0.623 171 A CB -2.109 16.880 19.000 -0.018 0.000 0.826 171 A HN 0.438 nan 8.150 nan 0.000 0.444 172 P HA -0.122 nan 4.420 nan 0.000 0.218 172 P C 1.373 178.660 177.300 -0.021 0.000 1.148 172 P CA 0.624 63.694 63.100 -0.051 0.000 0.822 172 P CB -0.056 31.588 31.700 -0.093 0.000 0.784 173 L N -0.616 120.573 121.223 -0.056 0.000 1.970 173 L HA -0.153 4.187 4.340 0.000 0.000 0.212 173 L C 2.458 179.266 176.870 -0.103 0.000 1.071 173 L CA 1.791 56.575 54.840 -0.094 0.000 0.751 173 L CB -1.581 40.413 42.059 -0.109 0.000 0.889 173 L HN -0.159 nan 8.230 nan 0.000 0.432 174 V N -0.913 118.947 119.914 -0.091 0.000 2.453 174 V HA -0.369 3.751 4.120 0.000 0.000 0.252 174 V C 2.501 178.584 176.094 -0.019 0.000 1.068 174 V CA 2.107 64.352 62.300 -0.093 0.000 1.070 174 V CB -0.909 30.881 31.823 -0.056 0.000 0.664 174 V HN 0.655 nan 8.190 nan 0.000 0.461 175 H N -0.094 118.948 119.070 -0.045 0.000 2.357 175 H HA -0.106 4.450 4.556 0.000 0.000 0.301 175 H C 2.162 177.521 175.328 0.053 0.000 1.082 175 H CA 1.917 57.970 56.048 0.008 0.000 1.342 175 H CB 0.094 29.869 29.762 0.021 0.000 1.389 175 H HN 0.277 nan 8.280 nan 0.000 0.511 176 V N -0.186 119.829 119.914 0.169 0.000 2.719 176 V HA -0.052 4.068 4.120 0.000 0.000 0.252 176 V C 2.043 178.215 176.094 0.131 0.000 1.065 176 V CA 1.140 63.548 62.300 0.180 0.000 1.086 176 V CB -0.518 31.409 31.823 0.173 0.000 0.700 176 V HN 0.473 nan 8.190 nan 0.000 0.467 177 L N -0.224 121.020 121.223 0.035 0.000 2.017 177 L HA -0.115 4.226 4.340 0.000 0.000 0.208 177 L C 2.692 179.652 176.870 0.151 0.000 1.073 177 L CA 1.932 56.821 54.840 0.081 0.000 0.745 177 L CB -0.537 41.402 42.059 -0.200 0.000 0.894 177 L HN 0.284 nan 8.230 nan 0.000 0.432 178 V N -0.260 119.658 119.914 0.006 0.000 2.270 178 V HA -0.287 3.833 4.120 0.000 0.000 0.245 178 V C 2.543 178.596 176.094 -0.068 0.000 1.043 178 V CA 1.668 63.950 62.300 -0.030 0.000 1.014 178 V CB -0.426 31.351 31.823 -0.078 0.000 0.645 178 V HN 0.385 nan 8.190 nan 0.000 0.447 179 K N -0.297 120.019 120.400 -0.141 0.000 2.063 179 K HA -0.165 4.155 4.320 0.000 0.000 0.208 179 K C 1.859 178.404 176.600 -0.092 0.000 1.048 179 K CA 1.272 57.465 56.287 -0.155 0.000 0.928 179 K CB -0.083 32.301 32.500 -0.193 0.000 0.713 179 K HN 0.408 nan 8.250 nan 0.000 0.442 180 E N -0.567 119.620 120.200 -0.022 0.000 2.494 180 E HA 0.007 4.357 4.350 0.000 0.000 0.193 180 E C 0.634 177.026 176.600 -0.346 0.000 1.074 180 E CA 0.488 56.821 56.400 -0.112 0.000 0.867 180 E CB 0.457 30.191 29.700 0.057 0.000 0.924 180 E HN 0.521 nan 8.360 nan 0.000 0.502 181 G N 1.090 109.758 108.800 -0.220 0.000 2.182 181 G HA2 -0.290 3.670 3.960 0.000 0.000 0.248 181 G HA3 -0.290 3.670 3.960 0.000 0.000 0.248 181 G C 0.443 175.178 174.900 -0.275 0.000 1.042 181 G CA 0.278 45.240 45.100 -0.230 0.000 0.775 181 G HN 0.280 nan 8.290 nan 0.000 0.501 182 F N 0.694 120.651 119.950 0.011 0.000 2.374 182 F HA 0.431 4.958 4.527 0.000 0.000 0.291 182 F C 2.019 177.881 175.800 0.103 0.000 1.084 182 F CA 1.277 59.317 58.000 0.066 0.000 1.413 182 F CB -0.166 38.879 39.000 0.075 0.000 1.099 182 F HN 0.994 nan 8.300 nan 0.000 0.534 183 G N 1.549 110.492 108.800 0.238 0.000 2.785 183 G HA2 -0.180 3.780 3.960 0.000 0.000 0.685 183 G HA3 -0.180 3.780 3.960 0.000 0.000 0.685 183 G C -0.824 174.207 174.900 0.217 0.000 1.480 183 G CA -0.584 44.614 45.100 0.164 0.000 0.915 183 G HN 0.169 nan 8.290 nan 0.000 0.576 184 I N 2.114 122.772 120.570 0.148 0.000 2.466 184 I HA 0.272 4.442 4.170 0.000 0.000 0.279 184 I C 1.370 177.577 176.117 0.151 0.000 1.033 184 I CA -0.034 61.378 61.300 0.187 0.000 1.123 184 I CB 0.885 38.926 38.000 0.068 0.000 1.237 184 I HN 0.825 nan 8.210 nan 0.000 0.460 185 S N 3.791 119.596 115.700 0.175 0.000 2.357 185 S HA 0.011 4.481 4.470 0.000 0.000 0.221 185 S C 0.899 175.565 174.600 0.109 0.000 1.031 185 S CA 0.839 59.110 58.200 0.118 0.000 0.982 185 S CB 0.268 63.532 63.200 0.106 0.000 0.853 185 S HN 0.656 nan 8.310 nan 0.000 0.458 186 T N -0.412 114.226 114.554 0.140 0.000 2.923 186 T HA 0.654 5.005 4.350 0.000 0.000 0.311 186 T C -0.877 173.920 174.700 0.162 0.000 1.183 186 T CA -0.079 62.094 62.100 0.122 0.000 1.020 186 T CB 1.628 70.554 68.868 0.097 0.000 1.165 186 T HN 0.701 nan 8.240 nan 0.000 0.482 187 G N 1.869 110.745 108.800 0.126 0.000 2.718 187 G HA2 0.713 4.673 3.960 0.000 0.000 0.295 187 G HA3 0.713 4.673 3.960 0.000 0.000 0.295 187 G C -2.223 172.728 174.900 0.086 0.000 1.421 187 G CA -0.511 44.670 45.100 0.135 0.000 0.902 187 G HN 0.761 nan 8.290 nan 0.000 0.501 188 L N 0.744 122.015 121.223 0.080 0.000 2.445 188 L HA 0.760 5.101 4.340 0.000 0.000 0.262 188 L C -0.320 176.575 176.870 0.041 0.000 0.974 188 L CA -0.925 53.947 54.840 0.052 0.000 0.822 188 L CB 2.548 44.642 42.059 0.058 0.000 1.339 188 L HN 0.844 nan 8.230 nan 0.000 0.409 189 M N 0.787 120.402 119.600 0.025 0.000 2.518 189 M HA 0.723 5.203 4.480 0.000 0.000 0.300 189 M C -1.266 175.046 176.300 0.020 0.000 1.175 189 M CA -0.135 55.178 55.300 0.022 0.000 0.890 189 M CB 2.431 35.038 32.600 0.012 0.000 1.710 189 M HN 0.280 nan 8.290 nan 0.000 0.453 190 T N 1.374 115.951 114.554 0.037 0.000 2.824 190 T HA 0.607 4.957 4.350 0.000 0.000 0.282 190 T C -1.109 173.637 174.700 0.077 0.000 0.993 190 T CA -0.522 61.613 62.100 0.058 0.000 0.967 190 T CB 1.667 70.616 68.868 0.134 0.000 0.960 190 T HN 0.784 nan 8.240 nan 0.000 0.441 191 T N 2.827 117.437 114.554 0.094 0.000 2.815 191 T HA 0.477 4.827 4.350 0.000 0.000 0.289 191 T C -0.487 174.322 174.700 0.181 0.000 1.000 191 T CA -0.540 61.643 62.100 0.138 0.000 0.958 191 T CB 0.331 69.318 68.868 0.198 0.000 0.944 191 T HN 0.331 nan 8.240 nan 0.000 0.442 192 V N 7.530 127.527 119.914 0.139 0.000 2.405 192 V HA 0.323 4.444 4.120 0.000 0.000 0.264 192 V C 0.398 176.543 176.094 0.086 0.000 1.048 192 V CA -0.532 61.854 62.300 0.144 0.000 0.966 192 V CB 0.062 31.917 31.823 0.054 0.000 1.015 192 V HN 0.792 nan 8.190 nan 0.000 0.477 193 H N 2.874 121.972 119.070 0.046 0.000 2.524 193 H HA 0.437 4.993 4.556 0.000 0.000 0.353 193 H C -0.114 175.206 175.328 -0.013 0.000 1.136 193 H CA -0.472 55.575 56.048 -0.001 0.000 1.193 193 H CB 2.203 31.989 29.762 0.040 0.000 1.558 193 H HN 0.616 nan 8.280 nan 0.000 0.515 194 S N 3.298 118.939 115.700 -0.099 0.000 2.572 194 S HA 0.019 4.489 4.470 0.000 0.000 0.279 194 S C -0.364 174.315 174.600 0.132 0.000 1.341 194 S CA -0.382 57.761 58.200 -0.094 0.000 1.043 194 S CB -0.050 63.010 63.200 -0.234 0.000 0.887 194 S HN 0.450 nan 8.310 nan 0.000 0.516 195 Y N 0.514 120.887 120.300 0.122 0.000 2.357 195 Y HA 0.583 5.133 4.550 0.000 0.000 0.340 195 Y C 0.676 176.635 175.900 0.098 0.000 1.260 195 Y CA -1.110 57.054 58.100 0.107 0.000 1.425 195 Y CB -0.507 37.994 38.460 0.068 0.000 1.326 195 Y HN 0.651 nan 8.280 nan 0.000 0.580 196 T N -2.045 112.724 114.554 0.358 0.000 2.773 196 T HA 0.696 5.046 4.350 0.000 0.000 0.278 196 T C 0.767 175.566 174.700 0.166 0.000 1.011 196 T CA -0.611 61.626 62.100 0.228 0.000 1.014 196 T CB 1.133 70.088 68.868 0.145 0.000 1.293 196 T HN 0.913 nan 8.240 nan 0.000 0.554 197 A N 0.224 123.111 122.820 0.112 0.000 2.235 197 A HA 0.193 4.513 4.320 0.000 0.000 0.208 197 A C 1.863 179.476 177.584 0.048 0.000 1.172 197 A CA 1.154 53.235 52.037 0.074 0.000 0.786 197 A CB -1.257 17.780 19.000 0.061 0.000 0.804 197 A HN 0.996 nan 8.150 nan 0.000 0.479 198 T N -3.203 111.380 114.554 0.047 0.000 3.069 198 T HA 0.290 4.640 4.350 0.000 0.000 0.252 198 T C 0.628 175.343 174.700 0.024 0.000 1.053 198 T CA -0.180 61.938 62.100 0.029 0.000 0.964 198 T CB 0.065 68.946 68.868 0.021 0.000 1.005 198 T HN 0.416 nan 8.240 nan 0.000 0.532 199 Q N 0.985 120.801 119.800 0.026 0.000 2.237 199 Q HA 0.460 4.800 4.340 0.000 0.000 0.219 199 Q C -0.347 175.632 176.000 -0.036 0.000 0.999 199 Q CA -0.536 55.267 55.803 -0.001 0.000 0.959 199 Q CB 0.769 29.506 28.738 -0.001 0.000 1.173 199 Q HN 0.092 nan 8.270 nan 0.000 0.527 200 K N 0.631 120.999 120.400 -0.052 0.000 2.292 200 K HA 0.185 4.505 4.320 0.000 0.000 0.257 200 K C 0.550 177.095 176.600 -0.091 0.000 0.940 200 K CA -0.169 56.085 56.287 -0.055 0.000 0.811 200 K CB 1.684 34.166 32.500 -0.031 0.000 1.120 200 K HN 0.869 nan 8.250 nan 0.000 0.428 201 T N -1.508 112.992 114.554 -0.090 0.000 2.720 201 T HA -0.104 4.246 4.350 0.000 0.000 0.268 201 T C 1.230 175.886 174.700 -0.074 0.000 1.037 201 T CA 1.153 63.191 62.100 -0.103 0.000 1.144 201 T CB -0.368 68.456 68.868 -0.073 0.000 0.864 201 T HN 0.434 nan 8.240 nan 0.000 0.444 202 V N -1.324 118.559 119.914 -0.051 0.000 2.919 202 V HA 0.514 4.635 4.120 0.000 0.000 0.316 202 V C -0.946 175.128 176.094 -0.033 0.000 1.077 202 V CA -1.513 60.764 62.300 -0.038 0.000 0.977 202 V CB 1.600 33.405 31.823 -0.030 0.000 1.039 202 V HN 0.090 nan 8.190 nan 0.000 0.441 203 D N 2.623 123.007 120.400 -0.028 0.000 2.661 203 D HA 0.307 4.948 4.640 0.000 0.000 0.244 203 D C 0.451 176.732 176.300 -0.032 0.000 1.196 203 D CA 1.596 55.580 54.000 -0.027 0.000 0.881 203 D CB 0.810 41.593 40.800 -0.028 0.000 1.141 203 D HN 1.045 nan 8.370 nan 0.000 0.530 204 G N 0.818 109.601 108.800 -0.029 0.000 3.175 204 G HA2 0.539 4.499 3.960 0.000 0.000 0.255 204 G HA3 0.539 4.499 3.960 0.000 0.000 0.255 204 G C -0.752 174.127 174.900 -0.035 0.000 1.352 204 G CA -0.473 44.610 45.100 -0.029 0.000 1.037 204 G HN 0.313 nan 8.290 nan 0.000 0.556 205 V N 0.381 120.279 119.914 -0.028 0.000 2.394 205 V HA 0.618 4.738 4.120 0.000 0.000 0.282 205 V C 0.137 176.233 176.094 0.004 0.000 1.031 205 V CA -0.282 62.001 62.300 -0.029 0.000 0.881 205 V CB 1.342 33.147 31.823 -0.029 0.000 0.982 205 V HN 0.629 nan 8.190 nan 0.000 0.451 206 S N 3.150 118.867 115.700 0.027 0.000 2.605 206 S HA 0.135 4.606 4.470 0.000 0.000 0.142 206 S C 0.530 175.238 174.600 0.180 0.000 1.452 206 S CA -0.186 58.064 58.200 0.083 0.000 1.240 206 S CB 1.128 64.380 63.200 0.086 0.000 1.538 206 S HN 0.560 nan 8.310 nan 0.000 0.394 207 V N 3.215 123.223 119.914 0.156 0.000 2.828 207 V HA -0.088 4.032 4.120 0.000 0.000 0.260 207 V C 1.951 178.249 176.094 0.338 0.000 1.101 207 V CA 1.833 64.298 62.300 0.275 0.000 1.123 207 V CB -0.257 31.665 31.823 0.166 0.000 0.704 207 V HN 0.571 nan 8.190 nan 0.000 0.493 208 K N -0.453 120.059 120.400 0.186 0.000 2.078 208 K HA 0.061 4.381 4.320 0.000 0.000 0.203 208 K C 0.649 177.274 176.600 0.042 0.000 1.043 208 K CA 0.576 56.911 56.287 0.079 0.000 0.960 208 K CB -0.111 32.412 32.500 0.039 0.000 0.761 208 K HN 0.353 nan 8.250 nan 0.000 0.448 209 D N 0.033 120.492 120.400 0.098 0.000 2.473 209 D HA 0.042 4.683 4.640 0.000 0.000 0.226 209 D C 0.447 176.892 176.300 0.241 0.000 1.089 209 D CA -0.447 53.608 54.000 0.091 0.000 0.883 209 D CB 0.242 41.071 40.800 0.049 0.000 1.029 209 D HN -0.044 nan 8.370 nan 0.000 0.517 210 W N 2.674 123.969 121.300 -0.007 0.000 2.335 210 W HA -0.033 4.627 4.660 0.000 0.000 0.311 210 W C 2.055 178.573 176.519 -0.001 0.000 1.213 210 W CA 0.412 57.755 57.345 -0.004 0.000 1.274 210 W CB -0.577 28.882 29.460 -0.002 0.000 1.148 210 W HN 0.447 nan 8.180 nan 0.000 0.498 211 R N -0.452 120.198 120.500 0.250 0.000 2.241 211 R HA -0.080 4.260 4.340 0.000 0.000 0.224 211 R C 2.207 178.566 176.300 0.098 0.000 1.101 211 R CA 1.217 57.402 56.100 0.142 0.000 0.995 211 R CB -0.783 29.579 30.300 0.103 0.000 0.870 211 R HN 0.213 nan 8.270 nan 0.000 0.463 212 G N -1.192 107.665 108.800 0.095 0.000 2.777 212 G HA2 -0.059 3.902 3.960 0.000 0.000 0.211 212 G HA3 -0.059 3.902 3.960 0.000 0.000 0.211 212 G C 1.229 176.159 174.900 0.051 0.000 1.149 212 G CA 0.408 45.546 45.100 0.063 0.000 0.785 212 G HN 0.395 nan 8.290 nan 0.000 0.536 213 G N 0.510 109.345 108.800 0.058 0.000 2.494 213 G HA2 0.006 3.966 3.960 0.000 0.000 0.216 213 G HA3 0.006 3.966 3.960 0.000 0.000 0.216 213 G C 1.031 175.937 174.900 0.010 0.000 1.140 213 G CA -0.407 44.710 45.100 0.027 0.000 0.801 213 G HN 0.159 nan 8.290 nan 0.000 0.536 214 R N 0.805 121.318 120.500 0.023 0.000 2.802 214 R HA 0.175 4.515 4.340 0.000 0.000 0.264 214 R C 0.743 177.043 176.300 0.000 0.000 0.996 214 R CA 0.159 56.267 56.100 0.014 0.000 1.123 214 R CB -0.368 29.952 30.300 0.033 0.000 0.996 214 R HN 0.186 nan 8.270 nan 0.000 0.444 215 A N 1.281 124.096 122.820 -0.008 0.000 2.540 215 A HA 0.270 4.590 4.320 0.000 0.000 0.239 215 A C 1.238 178.805 177.584 -0.028 0.000 1.061 215 A CA 0.676 52.697 52.037 -0.026 0.000 0.758 215 A CB 0.155 19.142 19.000 -0.022 0.000 0.991 215 A HN 0.807 nan 8.150 nan 0.000 0.502 216 A N 2.637 125.409 122.820 -0.081 0.000 1.878 216 A HA 0.361 4.681 4.320 0.000 0.000 0.213 216 A C 1.977 179.522 177.584 -0.064 0.000 1.192 216 A CA 1.419 53.393 52.037 -0.106 0.000 0.619 216 A CB -0.579 18.257 19.000 -0.274 0.000 0.837 216 A HN 1.749 nan 8.150 nan 0.000 0.446 217 A N -1.013 121.740 122.820 -0.110 0.000 2.327 217 A HA 0.527 4.847 4.320 0.000 0.000 0.228 217 A C 1.266 178.882 177.584 0.053 0.000 1.275 217 A CA 0.118 52.169 52.037 0.024 0.000 0.875 217 A CB -0.391 18.609 19.000 -0.000 0.000 0.925 217 A HN 0.405 nan 8.150 nan 0.000 0.493 218 L N -1.109 120.134 121.223 0.034 0.000 2.858 218 L HA 0.290 4.630 4.340 0.000 0.000 0.251 218 L C -0.384 176.511 176.870 0.042 0.000 1.149 218 L CA 0.013 54.873 54.840 0.032 0.000 0.955 218 L CB 0.195 42.263 42.059 0.014 0.000 1.289 218 L HN 0.276 nan 8.230 nan 0.000 0.542 219 N N -0.088 118.647 118.700 0.059 0.000 2.494 219 N HA 0.468 5.208 4.740 0.000 0.000 0.270 219 N C -1.117 174.445 175.510 0.086 0.000 1.285 219 N CA -0.448 52.640 53.050 0.063 0.000 0.812 219 N CB 2.930 41.453 38.487 0.059 0.000 1.557 219 N HN -0.129 nan 8.380 nan 0.000 0.487 220 I N 2.117 122.737 120.570 0.083 0.000 2.307 220 I HA 0.383 4.553 4.170 0.000 0.000 0.289 220 I C -0.207 176.011 176.117 0.169 0.000 1.021 220 I CA -0.347 61.021 61.300 0.112 0.000 1.224 220 I CB 0.729 38.758 38.000 0.048 0.000 1.376 220 I HN 0.257 nan 8.210 nan 0.000 0.470 221 I N 8.816 129.506 120.570 0.201 0.000 2.359 221 I HA 0.317 4.487 4.170 0.000 0.000 0.284 221 I C -2.333 173.888 176.117 0.172 0.000 1.018 221 I CA -2.044 59.357 61.300 0.167 0.000 1.173 221 I CB 1.291 39.360 38.000 0.115 0.000 1.326 221 I HN 0.206 nan 8.210 nan 0.000 0.462 222 P HA 0.095 nan 4.420 nan 0.000 0.268 222 P C -0.441 176.804 177.300 -0.092 0.000 1.204 222 P CA 0.178 63.241 63.100 -0.062 0.000 0.768 222 P CB 0.963 32.645 31.700 -0.029 0.000 0.842 223 S N 0.973 116.566 115.700 -0.179 0.000 2.651 223 S HA 0.717 5.188 4.470 0.000 0.000 0.279 223 S C -0.712 173.803 174.600 -0.142 0.000 1.148 223 S CA -0.505 57.626 58.200 -0.115 0.000 0.837 223 S CB 0.916 64.068 63.200 -0.080 0.000 1.138 223 S HN 0.483 nan 8.310 nan 0.000 0.478 224 T N -0.295 114.198 114.554 -0.102 0.000 2.944 224 T HA 0.752 5.102 4.350 0.000 0.000 0.284 224 T C -0.279 174.373 174.700 -0.081 0.000 1.010 224 T CA -0.600 61.444 62.100 -0.093 0.000 1.025 224 T CB 1.472 70.295 68.868 -0.075 0.000 1.079 224 T HN 0.594 nan 8.240 nan 0.000 0.516 225 T N -0.758 113.756 114.554 -0.067 0.000 3.041 225 T HA 0.577 4.927 4.350 0.000 0.000 0.321 225 T C 0.849 175.526 174.700 -0.038 0.000 1.184 225 T CA -0.122 61.946 62.100 -0.053 0.000 1.050 225 T CB 1.138 69.979 68.868 -0.045 0.000 1.159 225 T HN 0.938 nan 8.240 nan 0.000 0.469 226 G N 1.476 110.257 108.800 -0.031 0.000 3.088 226 G HA2 0.376 4.336 3.960 0.000 0.000 0.217 226 G HA3 0.376 4.336 3.960 0.000 0.000 0.217 226 G C 1.560 176.450 174.900 -0.017 0.000 1.159 226 G CA 0.634 45.721 45.100 -0.023 0.000 0.760 226 G HN 0.929 nan 8.290 nan 0.000 0.550 227 A N 1.123 123.933 122.820 -0.016 0.000 1.986 227 A HA 0.160 4.480 4.320 0.000 0.000 0.220 227 A C 2.662 180.237 177.584 -0.015 0.000 1.171 227 A CA 2.305 54.334 52.037 -0.014 0.000 0.640 227 A CB -0.426 18.568 19.000 -0.010 0.000 0.811 227 A HN 0.651 nan 8.150 nan 0.000 0.451 228 A N -0.952 121.860 122.820 -0.014 0.000 1.903 228 A HA 0.040 4.360 4.320 0.000 0.000 0.213 228 A C 2.032 179.611 177.584 -0.008 0.000 1.185 228 A CA 1.491 53.521 52.037 -0.011 0.000 0.628 228 A CB -0.343 18.652 19.000 -0.008 0.000 0.830 228 A HN 0.483 nan 8.150 nan 0.000 0.446 229 K N -0.097 120.298 120.400 -0.009 0.000 1.988 229 K HA -0.207 4.113 4.320 0.000 0.000 0.221 229 K C 2.085 178.681 176.600 -0.007 0.000 1.053 229 K CA 1.658 57.941 56.287 -0.007 0.000 0.959 229 K CB -0.407 32.087 32.500 -0.010 0.000 0.728 229 K HN 0.381 nan 8.250 nan 0.000 0.447 230 A N 0.467 123.282 122.820 -0.007 0.000 2.194 230 A HA -0.132 4.189 4.320 0.000 0.000 0.220 230 A C 2.115 179.695 177.584 -0.006 0.000 1.162 230 A CA 1.510 53.543 52.037 -0.007 0.000 0.674 230 A CB -0.550 18.449 19.000 -0.002 0.000 0.789 230 A HN 0.202 nan 8.150 nan 0.000 0.470 231 V N -0.418 119.493 119.914 -0.005 0.000 2.379 231 V HA -0.151 3.969 4.120 0.000 0.000 0.245 231 V C 2.795 178.890 176.094 0.002 0.000 1.044 231 V CA 1.817 64.115 62.300 -0.002 0.000 1.036 231 V CB -1.288 30.530 31.823 -0.007 0.000 0.664 231 V HN 0.604 nan 8.190 nan 0.000 0.453 232 G N -0.934 107.866 108.800 -0.001 0.000 2.479 232 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 232 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 232 G C 1.576 176.474 174.900 -0.003 0.000 1.115 232 G CA 0.862 45.962 45.100 0.001 0.000 0.757 232 G HN 0.422 nan 8.290 nan 0.000 0.560 233 M N -0.458 119.136 119.600 -0.010 0.000 2.236 233 M HA 0.062 4.542 4.480 0.000 0.000 0.266 233 M C 2.419 178.704 176.300 -0.024 0.000 1.070 233 M CA 0.727 56.014 55.300 -0.021 0.000 1.137 233 M CB 0.177 32.759 32.600 -0.030 0.000 1.378 233 M HN 0.122 nan 8.290 nan 0.000 0.426 234 V N -0.206 119.702 119.914 -0.010 0.000 3.052 234 V HA 0.063 4.183 4.120 0.000 0.000 0.254 234 V C 0.864 176.978 176.094 0.033 0.000 1.100 234 V CA 0.974 63.275 62.300 0.003 0.000 1.112 234 V CB 0.347 32.179 31.823 0.016 0.000 0.738 234 V HN 0.300 nan 8.190 nan 0.000 0.469 235 I N 0.744 121.332 120.570 0.029 0.000 2.719 235 I HA 0.219 4.389 4.170 0.000 0.000 0.275 235 I C -2.161 173.968 176.117 0.020 0.000 1.228 235 I CA -1.102 60.221 61.300 0.040 0.000 1.035 235 I CB 2.145 40.175 38.000 0.050 0.000 1.286 235 I HN 0.111 nan 8.210 nan 0.000 0.531 236 P HA -0.103 nan 4.420 nan 0.000 0.226 236 P C 1.690 178.994 177.300 0.008 0.000 1.153 236 P CA 0.809 63.913 63.100 0.007 0.000 0.777 236 P CB 0.301 32.003 31.700 0.004 0.000 0.794 237 S N -0.023 115.683 115.700 0.009 0.000 2.413 237 S HA -0.183 4.287 4.470 0.000 0.000 0.237 237 S C 1.497 176.103 174.600 0.010 0.000 1.044 237 S CA 2.164 60.369 58.200 0.007 0.000 1.024 237 S CB -1.244 61.957 63.200 0.002 0.000 0.829 237 S HN 0.357 nan 8.310 nan 0.000 0.475 238 T N -1.026 113.534 114.554 0.010 0.000 3.248 238 T HA 0.388 4.738 4.350 0.000 0.000 0.271 238 T C 0.049 174.756 174.700 0.011 0.000 1.005 238 T CA -0.525 61.582 62.100 0.012 0.000 0.902 238 T CB 0.004 68.877 68.868 0.009 0.000 1.102 238 T HN 0.345 nan 8.240 nan 0.000 0.548 239 Q N 0.845 120.651 119.800 0.009 0.000 2.330 239 Q HA 0.410 4.750 4.340 0.000 0.000 0.279 239 Q C 1.357 177.363 176.000 0.010 0.000 1.024 239 Q CA 1.157 56.964 55.803 0.007 0.000 0.900 239 Q CB 0.208 28.948 28.738 0.004 0.000 1.221 239 Q HN 0.746 nan 8.270 nan 0.000 0.396 240 G N 2.841 111.646 108.800 0.008 0.000 2.187 240 G HA2 -0.332 3.628 3.960 0.000 0.000 0.261 240 G HA3 -0.332 3.628 3.960 0.000 0.000 0.261 240 G C 0.474 175.384 174.900 0.016 0.000 1.000 240 G CA 0.789 45.895 45.100 0.010 0.000 0.718 240 G HN 0.675 nan 8.290 nan 0.000 0.519 241 K N -1.282 119.130 120.400 0.021 0.000 2.373 241 K HA 0.442 4.762 4.320 0.000 0.000 0.200 241 K C 0.806 177.428 176.600 0.037 0.000 1.054 241 K CA 0.059 56.365 56.287 0.032 0.000 1.065 241 K CB 0.756 33.279 32.500 0.039 0.000 0.886 241 K HN 0.382 nan 8.250 nan 0.000 0.546 242 L N -0.417 120.822 121.223 0.026 0.000 2.309 242 L HA 0.486 4.827 4.340 0.000 0.000 0.261 242 L C -0.196 176.683 176.870 0.015 0.000 1.021 242 L CA -0.569 54.286 54.840 0.025 0.000 0.823 242 L CB 2.397 44.465 42.059 0.015 0.000 1.366 242 L HN -0.164 nan 8.230 nan 0.000 0.423 243 T N -0.468 114.094 114.554 0.014 0.000 2.663 243 T HA 0.727 5.078 4.350 0.000 0.000 0.305 243 T C -1.313 173.388 174.700 0.001 0.000 1.660 243 T CA 0.148 62.250 62.100 0.003 0.000 0.976 243 T CB 1.647 70.516 68.868 0.001 0.000 1.705 243 T HN 1.041 nan 8.240 nan 0.000 0.494 244 G N 0.591 109.383 108.800 -0.014 0.000 2.320 244 G HA2 0.560 4.520 3.960 0.000 0.000 0.296 244 G HA3 0.560 4.520 3.960 0.000 0.000 0.296 244 G C -1.560 173.310 174.900 -0.051 0.000 1.306 244 G CA -0.111 44.976 45.100 -0.022 0.000 0.836 244 G HN 1.062 nan 8.290 nan 0.000 0.517 245 M N -1.165 118.388 119.600 -0.079 0.000 2.704 245 M HA 0.935 5.415 4.480 0.000 0.000 0.284 245 M C -0.388 175.812 176.300 -0.168 0.000 1.275 245 M CA -1.096 54.116 55.300 -0.147 0.000 0.811 245 M CB 2.009 34.475 32.600 -0.223 0.000 1.741 245 M HN 1.556 nan 8.290 nan 0.000 0.458 246 A N 0.640 123.324 122.820 -0.228 0.000 2.384 246 A HA 0.924 5.244 4.320 0.000 0.000 0.312 246 A C -1.846 175.535 177.584 -0.337 0.000 1.113 246 A CA -0.555 51.383 52.037 -0.166 0.000 0.779 246 A CB 1.155 20.110 19.000 -0.075 0.000 1.307 246 A HN 0.685 nan 8.150 nan 0.000 0.436 247 F N 1.085 121.065 119.950 0.050 0.000 2.477 247 F HA 0.471 4.998 4.527 0.000 0.000 0.335 247 F C 0.560 176.406 175.800 0.077 0.000 1.130 247 F CA -0.440 57.590 58.000 0.050 0.000 0.948 247 F CB 1.953 40.976 39.000 0.039 0.000 1.154 247 F HN 0.425 nan 8.300 nan 0.000 0.439 248 R N 3.398 124.047 120.500 0.249 0.000 2.207 248 R HA 0.536 4.876 4.340 0.000 0.000 0.334 248 R C -0.665 175.757 176.300 0.205 0.000 1.013 248 R CA -0.467 55.760 56.100 0.212 0.000 0.858 248 R CB 1.339 31.741 30.300 0.169 0.000 1.094 248 R HN 0.538 nan 8.270 nan 0.000 0.457 249 V N 0.708 120.726 119.914 0.174 0.000 2.850 249 V HA 0.512 4.633 4.120 0.000 0.000 0.315 249 V C -2.276 173.908 176.094 0.150 0.000 1.064 249 V CA -2.786 59.594 62.300 0.133 0.000 0.979 249 V CB 1.887 33.754 31.823 0.074 0.000 1.039 249 V HN 0.446 nan 8.190 nan 0.000 0.452 250 P HA 0.164 nan 4.420 nan 0.000 0.237 250 P C -0.121 177.199 177.300 0.032 0.000 1.701 250 P CA 0.565 63.822 63.100 0.262 0.000 0.955 250 P CB -0.949 30.863 31.700 0.187 0.000 1.937 251 T N -4.009 110.383 114.554 -0.271 0.000 2.907 251 T HA 0.672 5.022 4.350 0.000 0.000 0.292 251 T C 0.914 175.115 174.700 -0.832 0.000 1.043 251 T CA -0.754 61.112 62.100 -0.390 0.000 1.003 251 T CB 2.302 71.055 68.868 -0.190 0.000 1.084 251 T HN -0.076 nan 8.240 nan 0.000 0.483 252 A N 0.527 123.017 122.820 -0.550 0.000 2.095 252 A HA 0.420 4.740 4.320 0.000 0.000 0.212 252 A C 0.558 177.975 177.584 -0.279 0.000 1.162 252 A CA 0.499 52.240 52.037 -0.492 0.000 0.753 252 A CB -0.270 18.621 19.000 -0.182 0.000 0.840 252 A HN 0.825 nan 8.150 nan 0.000 0.468 253 D N -2.627 117.631 120.400 -0.237 0.000 2.599 253 D HA 0.477 5.117 4.640 0.000 0.000 0.252 253 D C -1.199 174.998 176.300 -0.172 0.000 1.232 253 D CA 0.170 54.068 54.000 -0.171 0.000 0.819 253 D CB 1.963 42.673 40.800 -0.150 0.000 1.401 253 D HN 0.401 nan 8.370 nan 0.000 0.429 254 V N 0.427 120.237 119.914 -0.174 0.000 3.393 254 V HA 0.037 4.157 4.120 0.000 0.000 0.487 254 V C -0.594 175.303 176.094 -0.328 0.000 0.682 254 V CA 0.088 62.273 62.300 -0.192 0.000 2.033 254 V CB -0.944 30.845 31.823 -0.057 0.000 2.477 254 V HN 0.681 nan 8.190 nan 0.000 0.503 255 S N 2.002 117.348 115.700 -0.590 0.000 2.697 255 S HA 0.928 5.398 4.470 0.000 0.000 0.289 255 S C -0.605 173.652 174.600 -0.571 0.000 1.149 255 S CA -0.275 57.500 58.200 -0.708 0.000 0.850 255 S CB 2.503 65.005 63.200 -1.164 0.000 1.151 255 S HN 1.908 nan 8.310 nan 0.000 0.491 256 V N 1.083 120.795 119.914 -0.335 0.000 2.808 256 V HA 0.702 4.822 4.120 0.000 0.000 0.308 256 V C -1.585 174.451 176.094 -0.097 0.000 1.099 256 V CA -0.491 61.617 62.300 -0.319 0.000 0.920 256 V CB 1.846 33.205 31.823 -0.773 0.000 1.014 256 V HN 0.715 nan 8.190 nan 0.000 0.425 257 V N 5.222 125.102 119.914 -0.057 0.000 2.394 257 V HA 0.482 4.603 4.120 0.000 0.000 0.282 257 V C -0.573 175.477 176.094 -0.074 0.000 1.031 257 V CA -0.309 61.990 62.300 -0.001 0.000 0.881 257 V CB 1.677 33.516 31.823 0.026 0.000 0.982 257 V HN 0.972 nan 8.190 nan 0.000 0.451 258 D N 4.618 124.998 120.400 -0.034 0.000 2.460 258 D HA 0.401 5.041 4.640 0.000 0.000 0.232 258 D C -0.890 175.411 176.300 0.001 0.000 1.079 258 D CA -0.312 53.670 54.000 -0.031 0.000 0.864 258 D CB 1.350 42.139 40.800 -0.019 0.000 1.048 258 D HN 0.358 nan 8.370 nan 0.000 0.523 259 L N 3.598 124.825 121.223 0.007 0.000 2.287 259 L HA 0.576 4.916 4.340 0.000 0.000 0.287 259 L C -0.809 176.105 176.870 0.073 0.000 1.022 259 L CA -0.100 54.759 54.840 0.032 0.000 0.814 259 L CB 1.697 43.761 42.059 0.009 0.000 1.217 259 L HN 0.236 nan 8.230 nan 0.000 0.420 260 T N 6.546 121.134 114.554 0.057 0.000 2.770 260 T HA 0.634 4.984 4.350 0.000 0.000 0.283 260 T C -0.660 174.085 174.700 0.075 0.000 0.988 260 T CA -0.136 61.955 62.100 -0.015 0.000 0.957 260 T CB 0.430 69.224 68.868 -0.123 0.000 0.930 260 T HN 0.466 nan 8.240 nan 0.000 0.443 261 F N 1.284 121.138 119.950 -0.160 0.000 2.650 261 F HA 0.854 5.381 4.527 0.000 0.000 0.320 261 F C -1.709 174.086 175.800 -0.008 0.000 1.091 261 F CA -2.047 55.926 58.000 -0.046 0.000 0.962 261 F CB 1.045 40.050 39.000 0.008 0.000 1.363 261 F HN 0.342 nan 8.300 nan 0.000 0.482 262 I N 2.407 122.998 120.570 0.034 0.000 2.389 262 I HA 0.603 4.773 4.170 0.000 0.000 0.288 262 I C 0.325 176.535 176.117 0.154 0.000 0.999 262 I CA -0.949 60.338 61.300 -0.022 0.000 1.129 262 I CB 1.467 39.534 38.000 0.111 0.000 1.288 262 I HN 1.008 nan 8.210 nan 0.000 0.444 263 A N 4.208 127.087 122.820 0.098 0.000 2.325 263 A HA 0.280 4.600 4.320 0.000 0.000 0.260 263 A C 0.998 178.724 177.584 0.237 0.000 1.133 263 A CA 0.206 52.453 52.037 0.350 0.000 0.801 263 A CB 0.264 19.526 19.000 0.436 0.000 1.092 263 A HN 0.718 nan 8.150 nan 0.000 0.504 264 T N -0.872 113.822 114.554 0.234 0.000 2.990 264 T HA 0.197 4.548 4.350 0.000 0.000 0.249 264 T C 0.559 175.329 174.700 0.117 0.000 1.039 264 T CA 0.668 62.858 62.100 0.150 0.000 1.036 264 T CB -0.171 68.775 68.868 0.131 0.000 0.994 264 T HN 0.814 nan 8.240 nan 0.000 0.489 265 R N 0.457 121.044 120.500 0.145 0.000 2.739 265 R HA 0.537 4.877 4.340 0.000 0.000 0.271 265 R C -2.013 174.382 176.300 0.159 0.000 1.010 265 R CA -0.893 55.275 56.100 0.112 0.000 0.897 265 R CB 0.752 31.096 30.300 0.073 0.000 1.236 265 R HN -0.179 nan 8.270 nan 0.000 0.466 266 D N 1.714 122.190 120.400 0.127 0.000 2.443 266 D HA 0.207 4.848 4.640 0.000 0.000 0.239 266 D C 0.083 176.506 176.300 0.206 0.000 1.136 266 D CA 0.785 54.878 54.000 0.155 0.000 0.879 266 D CB 1.287 42.148 40.800 0.102 0.000 1.195 266 D HN 0.698 nan 8.370 nan 0.000 0.443 267 T N -1.822 112.911 114.554 0.300 0.000 2.589 267 T HA 0.716 5.066 4.350 0.000 0.000 0.261 267 T C -0.632 174.239 174.700 0.286 0.000 0.936 267 T CA -0.815 61.446 62.100 0.268 0.000 1.202 267 T CB 0.912 69.940 68.868 0.267 0.000 1.576 267 T HN 0.360 nan 8.240 nan 0.000 0.464 268 S N -0.801 114.985 115.700 0.143 0.000 2.537 268 S HA 0.545 5.015 4.470 0.000 0.000 0.270 268 S C 0.336 174.850 174.600 -0.143 0.000 1.142 268 S CA -0.748 57.528 58.200 0.125 0.000 0.870 268 S CB 1.556 64.819 63.200 0.105 0.000 1.112 268 S HN 0.630 nan 8.310 nan 0.000 0.466 269 I N 1.472 122.003 120.570 -0.065 0.000 2.530 269 I HA -0.072 4.098 4.170 0.000 0.000 0.257 269 I C 1.982 178.037 176.117 -0.104 0.000 1.179 269 I CA 1.542 62.735 61.300 -0.178 0.000 1.440 269 I CB -0.375 37.650 38.000 0.042 0.000 1.087 269 I HN 0.650 nan 8.210 nan 0.000 0.440 270 K N 0.479 120.862 120.400 -0.029 0.000 2.147 270 K HA -0.128 4.192 4.320 0.000 0.000 0.205 270 K C 1.917 178.506 176.600 -0.019 0.000 1.049 270 K CA 1.384 57.667 56.287 -0.006 0.000 0.936 270 K CB -0.154 32.360 32.500 0.023 0.000 0.722 270 K HN 0.549 nan 8.250 nan 0.000 0.446 271 E N -0.064 120.121 120.200 -0.026 0.000 2.140 271 E HA 0.066 4.416 4.350 0.000 0.000 0.191 271 E C 2.116 178.706 176.600 -0.016 0.000 0.973 271 E CA 0.196 56.613 56.400 0.028 0.000 0.829 271 E CB 0.029 29.797 29.700 0.114 0.000 0.781 271 E HN 0.155 nan 8.360 nan 0.000 0.466 272 I N 1.854 122.286 120.570 -0.231 0.000 2.163 272 I HA -0.291 3.880 4.170 0.000 0.000 0.243 272 I C 2.340 178.250 176.117 -0.345 0.000 1.085 272 I CA 1.585 62.573 61.300 -0.520 0.000 1.347 272 I CB -0.346 37.227 38.000 -0.711 0.000 1.044 272 I HN 0.111 nan 8.210 nan 0.000 0.408 273 D N 1.073 121.348 120.400 -0.209 0.000 2.104 273 D HA -0.198 4.442 4.640 0.000 0.000 0.194 273 D C 2.165 178.380 176.300 -0.142 0.000 0.994 273 D CA 1.684 55.614 54.000 -0.116 0.000 0.830 273 D CB 0.064 40.889 40.800 0.043 0.000 0.959 273 D HN 0.306 nan 8.370 nan 0.000 0.452 274 A N 0.322 123.091 122.820 -0.086 0.000 1.933 274 A HA 0.067 4.387 4.320 0.000 0.000 0.218 274 A C 2.370 179.923 177.584 -0.053 0.000 1.175 274 A CA 2.021 54.020 52.037 -0.063 0.000 0.628 274 A CB -1.053 17.939 19.000 -0.013 0.000 0.814 274 A HN 0.355 nan 8.150 nan 0.000 0.444 275 A N -0.120 122.688 122.820 -0.020 0.000 1.902 275 A HA -0.037 4.283 4.320 0.000 0.000 0.217 275 A C 2.169 179.743 177.584 -0.016 0.000 1.181 275 A CA 1.492 53.563 52.037 0.057 0.000 0.623 275 A CB -0.596 18.539 19.000 0.226 0.000 0.818 275 A HN 0.476 nan 8.150 nan 0.000 0.443 276 L N -0.767 120.351 121.223 -0.176 0.000 2.017 276 L HA -0.200 4.140 4.340 0.000 0.000 0.208 276 L C 2.573 179.347 176.870 -0.160 0.000 1.073 276 L CA 1.768 56.450 54.840 -0.264 0.000 0.745 276 L CB -0.519 41.149 42.059 -0.652 0.000 0.894 276 L HN 0.326 nan 8.230 nan 0.000 0.432 277 K N 0.371 120.641 120.400 -0.218 0.000 2.152 277 K HA -0.215 4.105 4.320 0.000 0.000 0.206 277 K C 1.971 178.575 176.600 0.008 0.000 1.048 277 K CA 1.771 57.893 56.287 -0.276 0.000 0.933 277 K CB -0.120 32.049 32.500 -0.552 0.000 0.721 277 K HN 0.343 nan 8.250 nan 0.000 0.447 278 R N -0.604 119.902 120.500 0.010 0.000 2.362 278 R HA 0.226 4.566 4.340 0.000 0.000 0.227 278 R C 1.401 177.764 176.300 0.104 0.000 0.905 278 R CA 0.631 56.776 56.100 0.076 0.000 1.067 278 R CB 0.372 30.715 30.300 0.072 0.000 1.078 278 R HN -0.016 nan 8.270 nan 0.000 0.516 279 A N 0.236 123.082 122.820 0.043 0.000 2.147 279 A HA 0.150 4.471 4.320 0.000 0.000 0.211 279 A C 1.719 179.214 177.584 -0.148 0.000 1.160 279 A CA 0.512 52.481 52.037 -0.113 0.000 0.781 279 A CB -0.062 18.774 19.000 -0.274 0.000 0.842 279 A HN 0.349 nan 8.150 nan 0.000 0.475 280 S N 0.572 116.273 115.700 0.001 0.000 2.383 280 S HA -0.084 4.386 4.470 0.000 0.000 0.227 280 S C 1.685 176.320 174.600 0.059 0.000 1.026 280 S CA 1.211 59.448 58.200 0.063 0.000 0.981 280 S CB -0.095 63.256 63.200 0.251 0.000 0.818 280 S HN 0.591 nan 8.310 nan 0.000 0.472 281 K N 0.732 121.187 120.400 0.091 0.000 2.400 281 K HA 0.163 4.483 4.320 0.000 0.000 0.194 281 K C 0.824 177.470 176.600 0.076 0.000 1.033 281 K CA 0.638 56.976 56.287 0.086 0.000 1.021 281 K CB 0.226 32.791 32.500 0.109 0.000 0.808 281 K HN 0.341 nan 8.250 nan 0.000 0.505 282 T N -0.208 114.395 114.554 0.083 0.000 1.654 282 T HA 0.030 4.380 4.350 0.000 0.000 0.183 282 T C 1.347 176.119 174.700 0.120 0.000 0.710 282 T CA -0.310 61.876 62.100 0.145 0.000 1.182 282 T CB -0.726 68.310 68.868 0.280 0.000 3.311 282 T HN 0.223 nan 8.240 nan 0.000 0.424 283 Y N 0.403 120.724 120.300 0.035 0.000 2.571 283 Y HA 0.321 4.871 4.550 0.000 0.000 0.294 283 Y C 1.655 177.564 175.900 0.014 0.000 1.141 283 Y CA 0.342 58.460 58.100 0.031 0.000 1.308 283 Y CB -0.423 38.066 38.460 0.048 0.000 1.002 283 Y HN 0.034 nan 8.280 nan 0.000 0.551 284 M N 1.242 120.571 119.600 -0.453 0.000 2.419 284 M HA 0.161 4.641 4.480 0.000 0.000 0.252 284 M C 0.191 176.392 176.300 -0.166 0.000 1.143 284 M CA -0.232 54.867 55.300 -0.334 0.000 0.985 284 M CB -0.379 31.960 32.600 -0.435 0.000 1.489 284 M HN 0.145 nan 8.290 nan 0.000 0.484 285 K N 1.786 122.128 120.400 -0.097 0.000 2.511 285 K HA -0.107 4.213 4.320 0.000 0.000 0.280 285 K C 0.282 176.851 176.600 -0.051 0.000 1.008 285 K CA 0.867 57.126 56.287 -0.047 0.000 1.050 285 K CB 0.193 32.686 32.500 -0.011 0.000 0.889 285 K HN 0.366 nan 8.250 nan 0.000 0.484 286 N N 1.502 120.178 118.700 -0.039 0.000 2.900 286 N HA -0.243 4.497 4.740 0.000 0.000 0.240 286 N C 0.234 175.712 175.510 -0.054 0.000 0.953 286 N CA 1.369 54.395 53.050 -0.039 0.000 0.950 286 N CB -0.608 37.858 38.487 -0.036 0.000 1.102 286 N HN 0.411 nan 8.380 nan 0.000 0.593 287 I N -0.367 120.158 120.570 -0.075 0.000 3.313 287 I HA 0.200 4.371 4.170 0.000 0.000 0.233 287 I C 1.031 177.118 176.117 -0.050 0.000 1.050 287 I CA 0.276 61.527 61.300 -0.082 0.000 1.499 287 I CB -1.028 36.894 38.000 -0.129 0.000 1.373 287 I HN 0.163 nan 8.210 nan 0.000 0.458 288 L N 1.599 122.785 121.223 -0.062 0.000 2.319 288 L HA 0.603 4.944 4.340 0.000 0.000 0.280 288 L C 0.196 177.084 176.870 0.031 0.000 1.099 288 L CA 0.276 55.105 54.840 -0.018 0.000 0.828 288 L CB 0.712 42.740 42.059 -0.052 0.000 1.150 288 L HN 0.235 nan 8.230 nan 0.000 0.442 289 G N 3.605 112.454 108.800 0.083 0.000 2.887 289 G HA2 0.591 4.551 3.960 0.000 0.000 0.277 289 G HA3 0.591 4.551 3.960 0.000 0.000 0.277 289 G C -1.614 173.440 174.900 0.256 0.000 1.346 289 G CA -0.194 44.970 45.100 0.107 0.000 1.058 289 G HN 0.814 nan 8.290 nan 0.000 0.535 290 Y N -2.670 117.719 120.300 0.148 0.000 2.689 290 Y HA 0.813 5.363 4.550 0.000 0.000 0.333 290 Y C -0.634 175.349 175.900 0.139 0.000 1.190 290 Y CA -0.986 57.233 58.100 0.199 0.000 1.063 290 Y CB 1.743 40.386 38.460 0.305 0.000 1.294 290 Y HN 0.789 nan 8.280 nan 0.000 0.466 291 T N 0.505 115.239 114.554 0.299 0.000 2.868 291 T HA 0.436 4.786 4.350 0.000 0.000 0.306 291 T C -1.786 173.069 174.700 0.259 0.000 1.224 291 T CA -0.284 61.905 62.100 0.150 0.000 1.012 291 T CB 1.337 70.297 68.868 0.153 0.000 1.221 291 T HN 0.921 nan 8.240 nan 0.000 0.499 292 D N 0.986 121.489 120.400 0.172 0.000 2.760 292 D HA 0.269 4.909 4.640 0.000 0.000 0.314 292 D C 0.014 176.353 176.300 0.065 0.000 1.464 292 D CA -0.392 53.685 54.000 0.128 0.000 0.797 292 D CB 0.216 41.111 40.800 0.159 0.000 1.149 292 D HN 0.579 nan 8.370 nan 0.000 0.455 293 E N 0.365 120.588 120.200 0.039 0.000 2.249 293 E HA 0.271 4.621 4.350 0.000 0.000 0.263 293 E C -0.218 176.387 176.600 0.007 0.000 0.950 293 E CA -0.862 55.539 56.400 0.001 0.000 0.827 293 E CB 1.408 31.080 29.700 -0.047 0.000 1.220 293 E HN 0.046 nan 8.360 nan 0.000 0.411 294 E N 2.001 122.195 120.200 -0.010 0.000 2.148 294 E HA 0.146 4.496 4.350 0.000 0.000 0.308 294 E C -0.298 176.281 176.600 -0.035 0.000 1.278 294 E CA 0.053 56.455 56.400 0.003 0.000 1.368 294 E CB -0.415 29.284 29.700 -0.002 0.000 1.229 294 E HN 0.263 nan 8.360 nan 0.000 0.494 295 L N 0.824 122.016 121.223 -0.052 0.000 2.379 295 L HA 0.417 4.757 4.340 0.000 0.000 0.269 295 L C 0.546 177.320 176.870 -0.160 0.000 1.084 295 L CA -1.086 53.632 54.840 -0.204 0.000 0.802 295 L CB 1.124 42.907 42.059 -0.460 0.000 1.175 295 L HN 0.036 nan 8.230 nan 0.000 0.448 296 V N -1.975 117.784 119.914 -0.259 0.000 3.019 296 V HA 0.441 4.561 4.120 0.000 0.000 0.317 296 V C 0.986 176.872 176.094 -0.348 0.000 1.094 296 V CA -0.025 62.158 62.300 -0.195 0.000 1.000 296 V CB 1.489 33.256 31.823 -0.093 0.000 1.060 296 V HN 0.929 nan 8.190 nan 0.000 0.443 297 S N 2.021 117.578 115.700 -0.238 0.000 2.380 297 S HA -0.296 4.174 4.470 0.000 0.000 0.229 297 S C 2.021 176.542 174.600 -0.132 0.000 1.050 297 S CA 2.286 60.388 58.200 -0.163 0.000 1.100 297 S CB -1.398 61.851 63.200 0.083 0.000 0.984 297 S HN 2.005 nan 8.310 nan 0.000 0.434 298 A N 2.130 124.861 122.820 -0.149 0.000 2.054 298 A HA -0.224 4.096 4.320 0.000 0.000 0.223 298 A C 1.843 179.275 177.584 -0.253 0.000 1.169 298 A CA 2.035 53.968 52.037 -0.174 0.000 0.655 298 A CB -1.008 17.899 19.000 -0.156 0.000 0.812 298 A HN 0.627 nan 8.150 nan 0.000 0.462 299 D N -1.629 118.532 120.400 -0.398 0.000 2.347 299 D HA 0.021 4.661 4.640 0.000 0.000 0.215 299 D C 0.591 176.457 176.300 -0.722 0.000 0.976 299 D CA 0.694 54.335 54.000 -0.598 0.000 0.884 299 D CB -0.168 40.160 40.800 -0.786 0.000 0.915 299 D HN 0.590 nan 8.370 nan 0.000 0.526 300 F N 0.332 120.093 119.950 -0.315 0.000 2.664 300 F HA 0.278 4.805 4.527 0.000 0.000 0.303 300 F C 1.032 176.720 175.800 -0.187 0.000 1.092 300 F CA -0.457 57.397 58.000 -0.243 0.000 1.305 300 F CB 0.109 38.964 39.000 -0.243 0.000 1.054 300 F HN -0.251 nan 8.300 nan 0.000 0.565 301 I N 0.480 120.987 120.570 -0.105 0.000 2.683 301 I HA -0.095 4.075 4.170 0.000 0.000 0.286 301 I C 1.119 177.076 176.117 -0.266 0.000 1.175 301 I CA 0.460 61.662 61.300 -0.164 0.000 1.429 301 I CB 0.195 38.050 38.000 -0.242 0.000 1.371 301 I HN 0.202 nan 8.210 nan 0.000 0.569 302 S N 1.954 117.424 115.700 -0.383 0.000 3.228 302 S HA -0.180 4.291 4.470 0.000 0.000 0.282 302 S C 0.161 174.331 174.600 -0.717 0.000 1.286 302 S CA 0.990 58.468 58.200 -1.202 0.000 1.066 302 S CB -1.132 61.403 63.200 -1.109 0.000 1.277 302 S HN 0.896 nan 8.310 nan 0.000 0.661 303 D N 1.672 121.968 120.400 -0.173 0.000 2.312 303 D HA 0.416 5.056 4.640 0.000 0.000 0.252 303 D C 1.038 177.456 176.300 0.198 0.000 1.150 303 D CA 0.435 54.456 54.000 0.036 0.000 0.870 303 D CB 1.113 41.969 40.800 0.093 0.000 1.153 303 D HN 0.290 nan 8.370 nan 0.000 0.457 304 S N 2.970 118.746 115.700 0.127 0.000 2.575 304 S HA 0.141 4.611 4.470 0.000 0.000 0.215 304 S C 0.951 175.531 174.600 -0.033 0.000 0.966 304 S CA -0.431 57.748 58.200 -0.034 0.000 0.911 304 S CB 0.295 63.262 63.200 -0.388 0.000 0.780 304 S HN 0.278 nan 8.310 nan 0.000 0.514 305 R N 1.532 122.054 120.500 0.037 0.000 2.827 305 R HA 0.376 4.716 4.340 0.000 0.000 0.269 305 R C 1.458 177.794 176.300 0.060 0.000 1.048 305 R CA 0.371 56.493 56.100 0.036 0.000 1.173 305 R CB 0.005 30.338 30.300 0.056 0.000 1.070 305 R HN 0.126 nan 8.270 nan 0.000 0.498 306 S N -0.917 114.801 115.700 0.029 0.000 2.406 306 S HA 0.039 4.510 4.470 0.000 0.000 0.224 306 S C 0.195 174.813 174.600 0.029 0.000 1.030 306 S CA 0.784 58.998 58.200 0.023 0.000 0.958 306 S CB 0.204 63.385 63.200 -0.032 0.000 0.811 306 S HN 0.527 nan 8.310 nan 0.000 0.489 307 S N 0.313 116.037 115.700 0.039 0.000 2.689 307 S HA 0.542 5.012 4.470 0.000 0.000 0.274 307 S C -1.523 173.136 174.600 0.098 0.000 1.176 307 S CA -0.686 57.541 58.200 0.044 0.000 1.014 307 S CB 0.388 63.578 63.200 -0.017 0.000 1.071 307 S HN 0.199 nan 8.310 nan 0.000 0.478 308 I N 5.408 126.059 120.570 0.136 0.000 2.390 308 I HA 0.297 4.467 4.170 0.000 0.000 0.283 308 I C -0.679 175.586 176.117 0.246 0.000 1.016 308 I CA -0.789 60.621 61.300 0.183 0.000 1.151 308 I CB 1.013 39.113 38.000 0.166 0.000 1.293 308 I HN 0.688 nan 8.210 nan 0.000 0.458 309 Y N 6.413 126.804 120.300 0.153 0.000 2.697 309 Y HA 0.015 4.565 4.550 0.000 0.000 0.349 309 Y C 0.501 176.533 175.900 0.219 0.000 1.120 309 Y CA -0.298 57.886 58.100 0.140 0.000 1.468 309 Y CB 0.058 38.586 38.460 0.113 0.000 1.182 309 Y HN 0.488 nan 8.280 nan 0.000 0.525 310 D N 4.443 124.774 120.400 -0.115 0.000 2.359 310 D HA -0.031 4.609 4.640 0.000 0.000 0.250 310 D C 0.852 176.816 176.300 -0.560 0.000 1.264 310 D CA 0.406 54.345 54.000 -0.101 0.000 0.911 310 D CB 1.291 42.175 40.800 0.140 0.000 1.056 310 D HN 0.765 nan 8.370 nan 0.000 0.499 311 S N 4.239 119.594 115.700 -0.574 0.000 2.345 311 S HA -0.105 4.366 4.470 0.000 0.000 0.219 311 S C 1.737 176.209 174.600 -0.214 0.000 1.031 311 S CA 0.834 58.676 58.200 -0.595 0.000 0.984 311 S CB 0.129 63.191 63.200 -0.230 0.000 0.874 311 S HN 0.442 nan 8.310 nan 0.000 0.451 312 K N 1.134 121.484 120.400 -0.082 0.000 2.020 312 K HA -0.116 4.204 4.320 0.000 0.000 0.212 312 K C 2.424 179.018 176.600 -0.011 0.000 1.050 312 K CA 1.369 57.646 56.287 -0.016 0.000 0.929 312 K CB -0.801 31.712 32.500 0.021 0.000 0.714 312 K HN 0.463 nan 8.250 nan 0.000 0.443 313 A N 1.238 124.056 122.820 -0.004 0.000 1.892 313 A HA -0.213 4.107 4.320 0.000 0.000 0.218 313 A C 2.387 179.963 177.584 -0.015 0.000 1.188 313 A CA 2.495 54.532 52.037 0.001 0.000 0.631 313 A CB -1.166 17.838 19.000 0.007 0.000 0.822 313 A HN 0.360 nan 8.150 nan 0.000 0.447 314 T N 0.532 115.060 114.554 -0.044 0.000 2.569 314 T HA -0.166 4.184 4.350 0.000 0.000 0.263 314 T C 1.853 176.574 174.700 0.036 0.000 1.074 314 T CA 1.702 63.810 62.100 0.014 0.000 1.176 314 T CB -0.591 68.326 68.868 0.083 0.000 0.863 314 T HN 0.357 nan 8.240 nan 0.000 0.410 315 L N 0.623 121.864 121.223 0.030 0.000 2.081 315 L HA -0.210 4.130 4.340 0.000 0.000 0.212 315 L C 2.900 179.791 176.870 0.035 0.000 1.080 315 L CA 1.453 56.317 54.840 0.040 0.000 0.754 315 L CB -0.515 41.563 42.059 0.032 0.000 0.893 315 L HN 0.290 nan 8.230 nan 0.000 0.433 316 Q N -0.137 119.678 119.800 0.024 0.000 2.170 316 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 316 Q C 0.809 176.826 176.000 0.027 0.000 0.976 316 Q CA 1.168 56.986 55.803 0.025 0.000 0.858 316 Q CB 0.241 28.991 28.738 0.021 0.000 0.907 316 Q HN 0.480 nan 8.270 nan 0.000 0.433 317 N N 0.291 119.008 118.700 0.028 0.000 2.401 317 N HA 0.138 4.878 4.740 0.000 0.000 0.264 317 N C -0.968 174.563 175.510 0.034 0.000 1.238 317 N CA -0.012 53.054 53.050 0.026 0.000 0.889 317 N CB 0.521 39.017 38.487 0.016 0.000 1.196 317 N HN 0.188 nan 8.380 nan 0.000 0.511 318 N N 0.623 119.354 118.700 0.051 0.000 2.459 318 N HA 0.382 5.122 4.740 0.000 0.000 0.288 318 N C -0.013 175.534 175.510 0.061 0.000 1.186 318 N CA -0.578 52.510 53.050 0.063 0.000 0.917 318 N CB 1.993 40.551 38.487 0.119 0.000 1.219 318 N HN -0.057 nan 8.380 nan 0.000 0.525 319 L N 2.003 123.259 121.223 0.055 0.000 2.485 319 L HA 0.169 4.510 4.340 0.000 0.000 0.275 319 L C -1.775 175.127 176.870 0.053 0.000 1.207 319 L CA -1.194 53.674 54.840 0.046 0.000 0.855 319 L CB -0.022 42.061 42.059 0.039 0.000 1.114 319 L HN 0.291 nan 8.230 nan 0.000 0.485 320 P HA 0.178 nan 4.420 nan 0.000 0.292 320 P C -0.601 176.722 177.300 0.040 0.000 1.287 320 P CA -0.295 62.833 63.100 0.047 0.000 0.800 320 P CB 1.082 32.803 31.700 0.036 0.000 0.945 321 N N -1.160 117.573 118.700 0.054 0.000 2.994 321 N HA -0.152 4.588 4.740 0.000 0.000 0.221 321 N C 0.018 175.550 175.510 0.036 0.000 0.900 321 N CA 0.450 53.527 53.050 0.045 0.000 1.008 321 N CB -0.896 37.607 38.487 0.026 0.000 1.053 321 N HN 0.511 nan 8.380 nan 0.000 0.580 322 E N 1.265 121.484 120.200 0.031 0.000 2.354 322 E HA 0.275 4.626 4.350 0.000 0.000 0.269 322 E C 0.740 177.319 176.600 -0.034 0.000 1.036 322 E CA 0.309 56.680 56.400 -0.049 0.000 0.876 322 E CB 0.840 30.462 29.700 -0.130 0.000 1.009 322 E HN 0.180 nan 8.360 nan 0.000 0.416 323 R N 2.110 122.537 120.500 -0.122 0.000 2.469 323 R HA 0.300 4.640 4.340 0.000 0.000 0.250 323 R C 0.796 177.068 176.300 -0.047 0.000 0.909 323 R CA 0.032 56.160 56.100 0.046 0.000 1.050 323 R CB 0.538 30.879 30.300 0.069 0.000 1.256 323 R HN 0.299 nan 8.270 nan 0.000 0.550 324 R N -1.521 118.722 120.500 -0.428 0.000 2.573 324 R HA 0.201 4.541 4.340 0.000 0.000 0.224 324 R C -0.702 175.205 176.300 -0.656 0.000 0.904 324 R CA 0.096 56.002 56.100 -0.324 0.000 0.995 324 R CB 0.311 30.546 30.300 -0.108 0.000 1.430 324 R HN -0.061 nan 8.270 nan 0.000 0.631 325 F N 1.946 121.283 119.950 -1.022 0.000 2.293 325 F HA 0.487 5.014 4.527 0.000 0.000 0.370 325 F C -0.978 174.280 175.800 -0.903 0.000 1.090 325 F CA -1.472 56.070 58.000 -0.764 0.000 1.133 325 F CB 0.141 38.886 39.000 -0.425 0.000 1.360 325 F HN -0.258 nan 8.300 nan 0.000 0.489 326 F N 3.438 122.948 119.950 -0.734 0.000 2.579 326 F HA 0.569 5.096 4.527 0.000 0.000 0.324 326 F C -0.540 175.009 175.800 -0.417 0.000 1.058 326 F CA -1.169 56.517 58.000 -0.523 0.000 0.944 326 F CB 1.978 40.711 39.000 -0.446 0.000 1.245 326 F HN 0.253 nan 8.300 nan 0.000 0.477 327 K N 1.949 122.371 120.400 0.036 0.000 2.427 327 K HA 0.775 5.095 4.320 0.000 0.000 0.252 327 K C -2.097 174.572 176.600 0.116 0.000 0.931 327 K CA -0.512 55.795 56.287 0.034 0.000 0.793 327 K CB 1.613 34.084 32.500 -0.048 0.000 1.211 327 K HN 0.499 nan 8.250 nan 0.000 0.426 328 I N 3.726 124.366 120.570 0.117 0.000 2.545 328 I HA 0.407 4.577 4.170 0.000 0.000 0.292 328 I C -0.742 175.409 176.117 0.056 0.000 1.040 328 I CA -1.072 60.300 61.300 0.120 0.000 1.068 328 I CB 1.720 39.777 38.000 0.095 0.000 1.251 328 I HN 0.505 nan 8.210 nan 0.000 0.424 329 V N 3.698 123.641 119.914 0.048 0.000 2.628 329 V HA 0.734 4.854 4.120 0.000 0.000 0.306 329 V C -0.041 176.005 176.094 -0.081 0.000 1.045 329 V CA -0.479 61.770 62.300 -0.085 0.000 0.905 329 V CB 1.988 33.713 31.823 -0.163 0.000 0.997 329 V HN 0.852 nan 8.190 nan 0.000 0.436 330 S N 2.430 118.015 115.700 -0.191 0.000 2.562 330 S HA 0.610 5.080 4.470 0.000 0.000 0.274 330 S C -1.639 172.859 174.600 -0.171 0.000 1.160 330 S CA -0.624 57.514 58.200 -0.103 0.000 0.933 330 S CB 0.831 64.053 63.200 0.036 0.000 1.100 330 S HN 0.565 nan 8.310 nan 0.000 0.468 331 W N 3.253 124.462 121.300 -0.152 0.000 2.390 331 W HA 0.723 5.383 4.660 0.000 0.000 0.362 331 W C -0.427 176.081 176.519 -0.017 0.000 1.206 331 W CA -0.302 56.864 57.345 -0.299 0.000 1.355 331 W CB 0.636 29.461 29.460 -1.058 0.000 1.278 331 W HN 0.692 nan 8.180 nan 0.000 0.653 332 Y N -1.231 119.086 120.300 0.027 0.000 2.337 332 Y HA 0.172 4.722 4.550 0.000 0.000 0.318 332 Y C -1.131 174.810 175.900 0.068 0.000 1.258 332 Y CA -1.481 56.643 58.100 0.039 0.000 1.132 332 Y CB 0.315 38.798 38.460 0.038 0.000 1.307 332 Y HN 0.283 nan 8.280 nan 0.000 0.428 333 D N 4.549 125.060 120.400 0.184 0.000 2.367 333 D HA -0.001 4.639 4.640 0.000 0.000 0.255 333 D C 0.850 177.292 176.300 0.236 0.000 1.300 333 D CA 0.404 54.503 54.000 0.165 0.000 0.959 333 D CB 0.544 41.494 40.800 0.250 0.000 1.064 333 D HN 0.817 nan 8.370 nan 0.000 0.509 334 N N 3.208 121.967 118.700 0.099 0.000 2.348 334 N HA -0.200 4.540 4.740 0.000 0.000 0.185 334 N C 0.736 176.396 175.510 0.250 0.000 1.019 334 N CA 1.022 54.195 53.050 0.205 0.000 0.880 334 N CB 0.114 38.623 38.487 0.037 0.000 0.965 334 N HN 0.570 nan 8.380 nan 0.000 0.437 335 E N -0.156 120.210 120.200 0.277 0.000 2.079 335 E HA -0.004 4.346 4.350 0.000 0.000 0.191 335 E C 1.678 178.482 176.600 0.339 0.000 0.961 335 E CA -0.115 56.464 56.400 0.298 0.000 0.823 335 E CB -0.283 29.626 29.700 0.348 0.000 0.789 335 E HN 0.298 nan 8.360 nan 0.000 0.459 336 W N 1.879 123.268 121.300 0.148 0.000 2.322 336 W HA -0.167 4.493 4.660 0.000 0.000 0.326 336 W C 2.313 178.921 176.519 0.148 0.000 1.224 336 W CA 2.098 59.495 57.345 0.087 0.000 1.257 336 W CB -0.566 28.925 29.460 0.052 0.000 1.174 336 W HN 0.155 nan 8.180 nan 0.000 0.460 337 G N -1.026 107.963 108.800 0.314 0.000 2.440 337 G HA2 -0.392 3.568 3.960 0.000 0.000 0.218 337 G HA3 -0.392 3.568 3.960 0.000 0.000 0.218 337 G C 1.245 176.236 174.900 0.153 0.000 1.154 337 G CA 1.238 46.435 45.100 0.163 0.000 0.767 337 G HN 0.435 nan 8.290 nan 0.000 0.552 338 Y N 1.943 122.305 120.300 0.103 0.000 2.128 338 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 338 Y C 3.147 179.058 175.900 0.018 0.000 1.154 338 Y CA 1.982 60.119 58.100 0.061 0.000 1.149 338 Y CB -0.316 38.196 38.460 0.086 0.000 0.976 338 Y HN 0.226 nan 8.280 nan 0.000 0.505 339 S N -0.674 115.088 115.700 0.105 0.000 2.383 339 S HA -0.261 4.209 4.470 0.000 0.000 0.229 339 S C 1.591 176.064 174.600 -0.210 0.000 1.030 339 S CA 1.625 59.781 58.200 -0.074 0.000 1.002 339 S CB -0.551 62.577 63.200 -0.119 0.000 0.829 339 S HN 0.616 nan 8.310 nan 0.000 0.467 340 H N 1.319 120.219 119.070 -0.284 0.000 2.319 340 H HA 0.051 4.607 4.556 0.000 0.000 0.299 340 H C 2.392 177.571 175.328 -0.248 0.000 1.092 340 H CA 1.461 57.348 56.048 -0.269 0.000 1.302 340 H CB 0.004 29.628 29.762 -0.230 0.000 1.373 340 H HN 0.089 nan 8.280 nan 0.000 0.497 341 R N 0.211 120.622 120.500 -0.148 0.000 2.105 341 R HA -0.106 4.234 4.340 0.000 0.000 0.239 341 R C 2.375 178.497 176.300 -0.297 0.000 1.135 341 R CA 0.941 56.900 56.100 -0.235 0.000 0.967 341 R CB -1.075 29.058 30.300 -0.279 0.000 0.861 341 R HN 0.258 nan 8.270 nan 0.000 0.442 342 V N 0.693 120.386 119.914 -0.369 0.000 2.255 342 V HA -0.229 3.891 4.120 0.000 0.000 0.247 342 V C 2.612 178.560 176.094 -0.244 0.000 1.051 342 V CA 1.825 63.938 62.300 -0.312 0.000 1.018 342 V CB -0.598 31.060 31.823 -0.275 0.000 0.641 342 V HN 0.039 nan 8.190 nan 0.000 0.445 343 V N 0.044 119.808 119.914 -0.250 0.000 2.332 343 V HA -0.282 3.838 4.120 0.000 0.000 0.248 343 V C 2.307 178.268 176.094 -0.222 0.000 1.055 343 V CA 2.216 64.373 62.300 -0.239 0.000 1.038 343 V CB -0.722 30.936 31.823 -0.275 0.000 0.651 343 V HN 0.583 nan 8.190 nan 0.000 0.450 344 D N -0.189 120.085 120.400 -0.211 0.000 2.108 344 D HA -0.204 4.436 4.640 0.000 0.000 0.190 344 D C 2.013 178.201 176.300 -0.187 0.000 0.995 344 D CA 1.592 55.480 54.000 -0.186 0.000 0.834 344 D CB -0.555 40.130 40.800 -0.191 0.000 0.967 344 D HN 0.295 nan 8.370 nan 0.000 0.446 345 L N 0.800 121.896 121.223 -0.212 0.000 2.051 345 L HA -0.205 4.135 4.340 0.000 0.000 0.214 345 L C 2.386 179.113 176.870 -0.238 0.000 1.076 345 L CA 1.383 56.095 54.840 -0.212 0.000 0.758 345 L CB -0.533 41.402 42.059 -0.207 0.000 0.890 345 L HN -0.075 nan 8.230 nan 0.000 0.433 346 V N -0.286 119.474 119.914 -0.257 0.000 2.295 346 V HA -0.317 3.803 4.120 0.000 0.000 0.246 346 V C 2.686 178.544 176.094 -0.394 0.000 1.049 346 V CA 2.212 64.309 62.300 -0.339 0.000 1.024 346 V CB -0.610 31.034 31.823 -0.299 0.000 0.648 346 V HN 0.486 nan 8.190 nan 0.000 0.447 347 R N -0.700 119.635 120.500 -0.276 0.000 2.073 347 R HA -0.210 4.130 4.340 0.000 0.000 0.234 347 R C 2.330 178.518 176.300 -0.188 0.000 1.134 347 R CA 1.985 57.948 56.100 -0.228 0.000 0.952 347 R CB -0.642 29.563 30.300 -0.158 0.000 0.850 347 R HN 0.679 nan 8.270 nan 0.000 0.433 348 H N 1.043 119.969 119.070 -0.240 0.000 2.321 348 H HA -0.061 4.495 4.556 0.000 0.000 0.300 348 H C 2.038 177.216 175.328 -0.249 0.000 1.087 348 H CA 2.103 58.034 56.048 -0.195 0.000 1.319 348 H CB -0.077 29.588 29.762 -0.161 0.000 1.379 348 H HN 0.052 nan 8.280 nan 0.000 0.501 349 M N -0.171 119.124 119.600 -0.508 0.000 2.229 349 M HA -0.054 4.427 4.480 0.000 0.000 0.264 349 M C 2.601 178.729 176.300 -0.286 0.000 1.063 349 M CA 1.251 56.147 55.300 -0.673 0.000 1.114 349 M CB -0.171 31.960 32.600 -0.781 0.000 1.387 349 M HN 0.432 nan 8.290 nan 0.000 0.420 350 A N 1.169 123.764 122.820 -0.376 0.000 1.821 350 A HA -0.023 4.298 4.320 0.000 0.000 0.215 350 A C 2.446 179.972 177.584 -0.098 0.000 1.216 350 A CA 1.953 53.837 52.037 -0.256 0.000 0.615 350 A CB -1.425 17.321 19.000 -0.422 0.000 0.862 350 A HN 0.458 nan 8.150 nan 0.000 0.450 351 A N -1.101 121.640 122.820 -0.132 0.000 2.117 351 A HA -0.295 4.025 4.320 0.000 0.000 0.224 351 A C 2.138 179.679 177.584 -0.072 0.000 1.167 351 A CA 2.686 54.672 52.037 -0.085 0.000 0.664 351 A CB -0.506 18.442 19.000 -0.085 0.000 0.811 351 A HN 0.513 nan 8.150 nan 0.000 0.470 352 R N 0.048 120.491 120.500 -0.095 0.000 2.112 352 R HA 0.018 4.358 4.340 0.000 0.000 0.216 352 R C 0.238 176.555 176.300 0.028 0.000 1.080 352 R CA 1.023 57.093 56.100 -0.051 0.000 0.996 352 R CB -0.128 30.138 30.300 -0.057 0.000 0.902 352 R HN 0.410 nan 8.270 nan 0.000 0.449 353 D N 1.300 121.756 120.400 0.095 0.000 2.488 353 D HA -0.039 4.601 4.640 0.000 0.000 0.260 353 D C -0.129 176.204 176.300 0.054 0.000 1.273 353 D CA 0.203 54.261 54.000 0.097 0.000 0.912 353 D CB -0.328 40.576 40.800 0.173 0.000 0.982 353 D HN 0.000 nan 8.370 nan 0.000 0.492 354 R N 0.161 120.674 120.500 0.022 0.000 3.108 354 R HA -0.227 4.113 4.340 0.000 0.000 0.226 354 R C 0.417 176.730 176.300 0.022 0.000 0.875 354 R CA 0.742 56.848 56.100 0.010 0.000 0.595 354 R CB -1.869 28.433 30.300 0.004 0.000 1.074 354 R HN 0.232 nan 8.270 nan 0.000 0.492 355 A N 0.761 123.605 122.820 0.039 0.000 3.029 355 A HA 0.514 4.834 4.320 0.000 0.000 0.251 355 A C 0.592 178.183 177.584 0.012 0.000 1.749 355 A CA 0.326 52.393 52.037 0.049 0.000 1.386 355 A CB -0.683 18.387 19.000 0.116 0.000 1.043 355 A HN 1.043 nan 8.150 nan 0.000 0.638 356 A N -0.186 122.635 122.820 0.003 0.000 2.423 356 A HA -0.112 4.208 4.320 0.000 0.000 0.682 356 A C -0.026 177.545 177.584 -0.021 0.000 0.145 356 A CA 0.952 52.984 52.037 -0.008 0.000 0.058 356 A CB -1.099 17.898 19.000 -0.006 0.000 3.950 356 A HN 1.012 nan 8.150 nan 0.000 0.545 357 K N 1.255 121.643 120.400 -0.019 0.000 2.098 357 K HA 0.771 5.091 4.320 0.000 0.000 0.261 357 K C 0.365 176.953 176.600 -0.021 0.000 0.987 357 K CA -0.602 55.670 56.287 -0.024 0.000 0.916 357 K CB 0.466 32.957 32.500 -0.016 0.000 1.039 357 K HN 0.766 nan 8.250 nan 0.000 0.455 358 L N 0.000 121.210 121.223 -0.022 0.000 2.949 358 L HA 0.000 4.340 4.340 0.000 0.000 0.249 358 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 358 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 358 L HN 0.000 nan 8.230 nan 0.000 0.502