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 2fak_1_P DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.968 174.900 0.113 0.000 0.946 4 G CA 0.000 45.135 45.100 0.059 0.000 0.502 5 S N -0.597 115.173 115.700 0.117 0.000 2.425 5 S HA 0.006 4.476 4.470 -0.000 0.000 0.225 5 S C 2.160 176.844 174.600 0.140 0.000 1.024 5 S CA 0.897 59.216 58.200 0.199 0.000 0.951 5 S CB -0.184 63.092 63.200 0.127 0.000 0.796 5 S HN 0.561 nan 8.310 nan 0.000 0.498 6 R N 1.802 122.330 120.500 0.046 0.000 2.198 6 R HA -0.235 4.105 4.340 -0.000 0.000 0.258 6 R C 2.377 178.640 176.300 -0.062 0.000 1.173 6 R CA 1.590 57.690 56.100 -0.000 0.000 0.991 6 R CB -0.301 29.990 30.300 -0.015 0.000 0.879 6 R HN 0.331 nan 8.270 nan 0.000 0.460 7 R N -0.358 120.039 120.500 -0.171 0.000 2.103 7 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 7 R C 1.127 177.164 176.300 -0.438 0.000 1.142 7 R CA 2.061 57.919 56.100 -0.402 0.000 0.960 7 R CB -0.236 29.627 30.300 -0.728 0.000 0.858 7 R HN 0.374 nan 8.270 nan 0.000 0.439 8 Y N -0.239 120.056 120.300 -0.008 0.000 2.468 8 Y HA 0.182 4.732 4.550 -0.000 0.000 0.268 8 Y C -0.080 175.814 175.900 -0.011 0.000 1.177 8 Y CA -0.688 57.406 58.100 -0.010 0.000 1.265 8 Y CB 0.001 38.456 38.460 -0.009 0.000 1.103 8 Y HN -0.020 nan 8.280 nan 0.000 0.522 9 D N 0.058 120.507 120.400 0.082 0.000 2.336 9 D HA 0.078 4.718 4.640 -0.000 0.000 0.249 9 D C 0.799 177.112 176.300 0.022 0.000 1.213 9 D CA 0.233 54.264 54.000 0.052 0.000 0.870 9 D CB 1.275 42.094 40.800 0.032 0.000 1.076 9 D HN 0.067 nan 8.370 nan 0.000 0.483 10 S N 3.461 119.175 115.700 0.024 0.000 2.423 10 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 10 S C 0.376 174.971 174.600 -0.008 0.000 1.014 10 S CA 0.152 58.355 58.200 0.005 0.000 0.965 10 S CB -0.235 62.973 63.200 0.014 0.000 0.785 10 S HN 0.689 nan 8.310 nan 0.000 0.495 11 R N 0.837 121.337 120.500 0.000 0.000 3.076 11 R HA -0.113 4.227 4.340 -0.000 0.000 0.261 11 R C 0.742 177.043 176.300 0.000 0.000 0.930 11 R CA 0.656 56.755 56.100 -0.001 0.000 0.649 11 R CB -2.661 27.639 30.300 -0.000 0.000 1.350 11 R HN 0.612 nan 8.270 nan 0.000 0.453 12 T N -3.506 111.046 114.554 -0.002 0.000 3.051 12 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 12 T C 1.090 175.778 174.700 -0.019 0.000 1.127 12 T CA 1.186 63.285 62.100 -0.001 0.000 1.107 12 T CB -0.038 68.830 68.868 -0.001 0.000 0.898 12 T HN 0.618 nan 8.240 nan 0.000 0.517 13 T N -2.297 112.234 114.554 -0.039 0.000 2.942 13 T HA 0.634 4.984 4.350 -0.000 0.000 0.289 13 T C -0.387 174.235 174.700 -0.131 0.000 1.044 13 T CA -0.720 61.323 62.100 -0.095 0.000 1.023 13 T CB 2.150 70.952 68.868 -0.111 0.000 1.123 13 T HN 0.259 nan 8.240 nan 0.000 0.512 14 Y N -1.098 119.085 120.300 -0.195 0.000 2.927 14 Y HA 0.109 4.659 4.550 -0.000 0.000 0.464 14 Y C -1.044 174.730 175.900 -0.211 0.000 1.224 14 Y CA -0.333 57.680 58.100 -0.145 0.000 2.408 14 Y CB -1.057 37.352 38.460 -0.084 0.000 1.264 14 Y HN 0.851 nan 8.280 nan 0.000 0.636 15 F N 0.096 120.064 119.950 0.030 0.000 2.619 15 F HA 0.563 5.090 4.527 -0.000 0.000 0.308 15 F C -0.158 175.587 175.800 -0.092 0.000 1.097 15 F CA -0.625 57.333 58.000 -0.069 0.000 0.953 15 F CB 1.908 40.878 39.000 -0.049 0.000 1.287 15 F HN 0.296 nan 8.300 nan 0.000 0.446 16 S N 1.409 117.046 115.700 -0.104 0.000 2.652 16 S HA 0.483 4.953 4.470 -0.000 0.000 0.270 16 S C -2.267 172.321 174.600 -0.020 0.000 1.243 16 S CA -1.171 56.884 58.200 -0.241 0.000 0.999 16 S CB 1.721 64.518 63.200 -0.672 0.000 0.973 16 S HN 0.372 nan 8.310 nan 0.000 0.544 17 P HA -0.049 nan 4.420 nan 0.000 0.219 17 P C 0.545 177.822 177.300 -0.038 0.000 1.146 17 P CA 1.098 64.207 63.100 0.015 0.000 0.808 17 P CB 0.002 31.727 31.700 0.043 0.000 0.779 18 E N -1.975 118.191 120.200 -0.056 0.000 2.478 18 E HA 0.179 4.529 4.350 -0.000 0.000 0.194 18 E C 1.648 178.180 176.600 -0.114 0.000 1.045 18 E CA 0.747 57.104 56.400 -0.072 0.000 0.868 18 E CB -0.761 28.906 29.700 -0.054 0.000 0.885 18 E HN 0.152 nan 8.360 nan 0.000 0.505 19 G N 0.360 109.074 108.800 -0.144 0.000 2.267 19 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.257 19 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.257 19 G C 0.789 175.672 174.900 -0.028 0.000 0.998 19 G CA 0.200 45.153 45.100 -0.244 0.000 0.620 19 G HN 0.621 nan 8.290 nan 0.000 0.529 20 A N -0.032 122.791 122.820 0.006 0.000 2.557 20 A HA 0.518 4.838 4.320 -0.000 0.000 0.257 20 A C 1.742 179.331 177.584 0.010 0.000 1.148 20 A CA 0.943 52.985 52.037 0.009 0.000 0.850 20 A CB -0.191 18.817 19.000 0.014 0.000 1.089 20 A HN 1.281 nan 8.150 nan 0.000 0.525 21 V N -0.817 119.045 119.914 -0.087 0.000 4.188 21 V HA -0.160 3.960 4.120 -0.000 0.000 0.261 21 V C 1.751 177.925 176.094 0.134 0.000 0.832 21 V CA 1.500 63.763 62.300 -0.063 0.000 0.828 21 V CB -1.242 30.476 31.823 -0.174 0.000 1.132 21 V HN 0.890 nan 8.190 nan 0.000 0.380 22 Y N -0.174 119.976 120.300 -0.250 0.000 2.065 22 Y HA -0.377 4.173 4.550 -0.000 0.000 0.251 22 Y C 2.698 178.147 175.900 -0.751 0.000 1.258 22 Y CA 2.522 60.290 58.100 -0.553 0.000 1.070 22 Y CB -0.938 37.282 38.460 -0.400 0.000 0.880 22 Y HN 0.409 nan 8.280 nan 0.000 0.509 23 Q N -0.253 119.430 119.800 -0.194 0.000 2.096 23 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 23 Q C 2.571 178.526 176.000 -0.075 0.000 0.982 23 Q CA 1.640 57.380 55.803 -0.106 0.000 0.850 23 Q CB -0.965 27.767 28.738 -0.010 0.000 0.901 23 Q HN 0.475 nan 8.270 nan 0.000 0.422 24 V N 1.782 121.646 119.914 -0.084 0.000 2.287 24 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 24 V C 2.280 178.358 176.094 -0.028 0.000 1.053 24 V CA 1.861 64.139 62.300 -0.036 0.000 1.027 24 V CB -0.494 31.307 31.823 -0.036 0.000 0.646 24 V HN 0.327 nan 8.190 nan 0.000 0.447 25 E N -0.377 119.769 120.200 -0.091 0.000 2.085 25 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 25 E C 2.166 178.850 176.600 0.140 0.000 0.994 25 E CA 1.565 57.952 56.400 -0.021 0.000 0.801 25 E CB -0.451 29.199 29.700 -0.082 0.000 0.743 25 E HN 0.702 nan 8.360 nan 0.000 0.453 26 Y N 0.516 120.851 120.300 0.059 0.000 2.314 26 Y HA 0.073 4.623 4.550 -0.000 0.000 0.293 26 Y C 2.439 178.360 175.900 0.036 0.000 1.129 26 Y CA 0.148 58.281 58.100 0.054 0.000 1.201 26 Y CB -1.229 37.269 38.460 0.063 0.000 0.999 26 Y HN 0.005 nan 8.280 nan 0.000 0.541 27 A N 0.247 123.168 122.820 0.168 0.000 1.902 27 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 27 A C 2.352 179.972 177.584 0.059 0.000 1.181 27 A CA 1.308 53.400 52.037 0.092 0.000 0.623 27 A CB -1.082 17.952 19.000 0.056 0.000 0.818 27 A HN 0.429 nan 8.150 nan 0.000 0.443 28 L N -0.823 120.431 121.223 0.052 0.000 2.046 28 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 28 L C 2.663 179.531 176.870 -0.003 0.000 1.077 28 L CA 1.773 56.622 54.840 0.015 0.000 0.747 28 L CB -0.442 41.627 42.059 0.017 0.000 0.896 28 L HN 0.507 nan 8.230 nan 0.000 0.432 29 E N -0.237 119.990 120.200 0.045 0.000 2.160 29 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 29 E C 2.258 178.850 176.600 -0.013 0.000 0.991 29 E CA 1.625 58.032 56.400 0.012 0.000 0.810 29 E CB -0.120 29.646 29.700 0.110 0.000 0.742 29 E HN 0.272 nan 8.360 nan 0.000 0.466 30 S N -0.698 115.044 115.700 0.070 0.000 2.355 30 S HA -0.057 4.413 4.470 -0.000 0.000 0.222 30 S C 1.878 176.504 174.600 0.044 0.000 1.031 30 S CA 1.124 59.394 58.200 0.118 0.000 0.993 30 S CB -0.296 62.956 63.200 0.086 0.000 0.859 30 S HN 0.359 nan 8.310 nan 0.000 0.453 31 I N 2.715 123.273 120.570 -0.019 0.000 2.264 31 I HA -0.116 4.054 4.170 -0.000 0.000 0.248 31 I C 2.633 178.689 176.117 -0.101 0.000 1.111 31 I CA 1.627 62.893 61.300 -0.055 0.000 1.382 31 I CB -1.823 36.136 38.000 -0.067 0.000 1.060 31 I HN 0.532 nan 8.210 nan 0.000 0.418 32 S N 0.176 115.763 115.700 -0.188 0.000 2.493 32 S HA -0.183 4.287 4.470 -0.000 0.000 0.243 32 S C 1.558 175.950 174.600 -0.348 0.000 0.991 32 S CA 0.979 59.008 58.200 -0.284 0.000 0.957 32 S CB -0.650 62.333 63.200 -0.361 0.000 0.756 32 S HN 0.514 nan 8.310 nan 0.000 0.521 33 H N 0.572 119.629 119.070 -0.021 0.000 2.586 33 H HA 0.551 5.107 4.556 -0.000 0.000 0.273 33 H C 1.057 176.370 175.328 -0.026 0.000 0.997 33 H CA 0.241 56.276 56.048 -0.022 0.000 1.177 33 H CB -0.159 29.592 29.762 -0.018 0.000 1.471 33 H HN 0.559 nan 8.280 nan 0.000 0.538 34 A N 1.006 123.849 122.820 0.038 0.000 2.332 34 A HA 0.470 4.790 4.320 -0.000 0.000 0.258 34 A C 1.051 178.630 177.584 -0.009 0.000 1.087 34 A CA 0.153 52.196 52.037 0.009 0.000 0.802 34 A CB 0.037 19.023 19.000 -0.022 0.000 1.042 34 A HN 0.320 nan 8.150 nan 0.000 0.489 35 G N 0.744 109.537 108.800 -0.011 0.000 2.391 35 G HA2 0.387 4.347 3.960 -0.000 0.000 0.234 35 G HA3 0.387 4.347 3.960 -0.000 0.000 0.234 35 G C 0.267 175.146 174.900 -0.034 0.000 1.284 35 G CA 0.268 45.357 45.100 -0.018 0.000 0.873 35 G HN 0.783 nan 8.290 nan 0.000 0.549 36 T N 1.035 115.567 114.554 -0.036 0.000 2.901 36 T HA 0.486 4.836 4.350 -0.000 0.000 0.301 36 T C 0.534 175.198 174.700 -0.059 0.000 1.012 36 T CA 0.642 62.711 62.100 -0.051 0.000 1.135 36 T CB 1.270 70.110 68.868 -0.046 0.000 0.936 36 T HN 0.931 nan 8.240 nan 0.000 0.539 37 A N 3.476 126.249 122.820 -0.078 0.000 2.371 37 A HA 0.804 5.124 4.320 -0.000 0.000 0.311 37 A C -0.681 176.835 177.584 -0.113 0.000 1.068 37 A CA -0.781 51.201 52.037 -0.092 0.000 0.744 37 A CB 0.951 19.898 19.000 -0.087 0.000 1.239 37 A HN 0.825 nan 8.150 nan 0.000 0.435 38 I N 1.280 121.772 120.570 -0.130 0.000 2.569 38 I HA 0.634 4.804 4.170 -0.000 0.000 0.296 38 I C 0.445 176.465 176.117 -0.163 0.000 1.028 38 I CA -0.713 60.502 61.300 -0.141 0.000 1.082 38 I CB 2.649 40.580 38.000 -0.115 0.000 1.264 38 I HN 0.753 nan 8.210 nan 0.000 0.429 39 G N 6.417 115.128 108.800 -0.148 0.000 2.683 39 G HA2 0.772 4.732 3.960 -0.000 0.000 0.299 39 G HA3 0.772 4.732 3.960 -0.000 0.000 0.299 39 G C -1.132 173.700 174.900 -0.113 0.000 1.432 39 G CA -0.292 44.732 45.100 -0.127 0.000 0.978 39 G HN 0.438 nan 8.290 nan 0.000 0.513 40 I N 2.768 123.280 120.570 -0.097 0.000 2.499 40 I HA 0.358 4.528 4.170 -0.000 0.000 0.288 40 I C -0.227 175.879 176.117 -0.019 0.000 1.048 40 I CA -0.692 60.571 61.300 -0.062 0.000 1.062 40 I CB 2.445 40.439 38.000 -0.010 0.000 1.238 40 I HN 0.293 nan 8.210 nan 0.000 0.426 41 M N 6.218 125.821 119.600 0.006 0.000 2.129 41 M HA 0.658 5.138 4.480 -0.000 0.000 0.348 41 M C -0.507 175.873 176.300 0.132 0.000 1.116 41 M CA -0.134 55.191 55.300 0.043 0.000 1.022 41 M CB 1.314 33.945 32.600 0.051 0.000 1.599 41 M HN 0.792 nan 8.290 nan 0.000 0.449 42 A N 3.091 125.927 122.820 0.026 0.000 2.378 42 A HA 0.604 4.924 4.320 -0.000 0.000 0.293 42 A C 0.877 178.459 177.584 -0.003 0.000 1.250 42 A CA 0.049 52.101 52.037 0.026 0.000 0.915 42 A CB 0.360 19.342 19.000 -0.031 0.000 1.402 42 A HN 0.924 nan 8.150 nan 0.000 0.502 43 S N -0.496 115.208 115.700 0.008 0.000 2.446 43 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 43 S C 0.419 175.056 174.600 0.062 0.000 1.016 43 S CA 1.102 59.337 58.200 0.059 0.000 0.943 43 S CB -0.200 63.034 63.200 0.055 0.000 0.786 43 S HN 0.749 nan 8.310 nan 0.000 0.508 44 D N 0.384 120.753 120.400 -0.051 0.000 2.593 44 D HA 0.491 5.131 4.640 -0.000 0.000 0.241 44 D C 0.627 176.702 176.300 -0.375 0.000 1.257 44 D CA 0.012 53.979 54.000 -0.056 0.000 0.828 44 D CB 0.228 41.038 40.800 0.017 0.000 1.049 44 D HN 0.535 nan 8.370 nan 0.000 0.490 45 G N -0.232 108.029 108.800 -0.899 0.000 2.337 45 G HA2 0.317 4.277 3.960 -0.000 0.000 0.298 45 G HA3 0.317 4.277 3.960 -0.000 0.000 0.298 45 G C -1.824 172.727 174.900 -0.583 0.000 1.335 45 G CA -1.000 43.507 45.100 -0.988 0.000 0.875 45 G HN 0.075 nan 8.290 nan 0.000 0.579 46 I N -0.344 120.045 120.570 -0.301 0.000 2.740 46 I HA 0.670 4.840 4.170 -0.000 0.000 0.303 46 I C -0.437 175.621 176.117 -0.098 0.000 1.044 46 I CA -1.221 60.007 61.300 -0.120 0.000 1.064 46 I CB 2.021 40.023 38.000 0.002 0.000 1.249 46 I HN 0.312 nan 8.210 nan 0.000 0.433 47 V N 5.710 125.554 119.914 -0.118 0.000 2.531 47 V HA 0.478 4.598 4.120 -0.000 0.000 0.301 47 V C -0.344 175.567 176.094 -0.305 0.000 1.034 47 V CA -0.498 61.672 62.300 -0.218 0.000 0.865 47 V CB 2.436 34.156 31.823 -0.171 0.000 0.995 47 V HN 0.454 nan 8.190 nan 0.000 0.424 48 L N 4.309 125.256 121.223 -0.459 0.000 2.349 48 L HA 0.888 5.228 4.340 -0.000 0.000 0.278 48 L C -0.080 176.354 176.870 -0.727 0.000 0.996 48 L CA -0.440 54.142 54.840 -0.430 0.000 0.825 48 L CB 1.846 43.743 42.059 -0.269 0.000 1.243 48 L HN 0.772 nan 8.230 nan 0.000 0.412 49 A N 3.320 125.796 122.820 -0.572 0.000 2.393 49 A HA 0.955 5.275 4.320 -0.000 0.000 0.306 49 A C -1.012 176.449 177.584 -0.205 0.000 1.050 49 A CA -0.376 51.344 52.037 -0.529 0.000 0.724 49 A CB 1.877 20.610 19.000 -0.444 0.000 1.248 49 A HN 0.734 nan 8.150 nan 0.000 0.424 50 A N 1.425 124.181 122.820 -0.106 0.000 2.515 50 A HA 0.738 5.058 4.320 -0.000 0.000 0.298 50 A C -0.771 176.802 177.584 -0.019 0.000 1.059 50 A CA -0.446 51.553 52.037 -0.063 0.000 0.698 50 A CB 1.197 20.152 19.000 -0.075 0.000 1.289 50 A HN 0.851 nan 8.150 nan 0.000 0.404 51 E N 1.333 121.521 120.200 -0.020 0.000 2.146 51 E HA 0.335 4.685 4.350 -0.000 0.000 0.282 51 E C -0.419 176.169 176.600 -0.020 0.000 0.989 51 E CA -0.571 55.822 56.400 -0.012 0.000 0.799 51 E CB 0.581 30.275 29.700 -0.011 0.000 1.088 51 E HN 0.543 nan 8.360 nan 0.000 0.397 52 R N 3.841 124.327 120.500 -0.023 0.000 2.399 52 R HA 0.032 4.372 4.340 -0.000 0.000 0.324 52 R C 0.193 176.479 176.300 -0.022 0.000 1.030 52 R CA 0.106 56.190 56.100 -0.027 0.000 0.984 52 R CB 0.424 30.702 30.300 -0.037 0.000 0.961 52 R HN 0.328 nan 8.270 nan 0.000 0.433 53 K N 3.412 123.803 120.400 -0.016 0.000 2.368 53 K HA 0.058 4.378 4.320 -0.000 0.000 0.282 53 K C -0.476 176.116 176.600 -0.013 0.000 1.035 53 K CA -0.201 56.080 56.287 -0.011 0.000 0.973 53 K CB 0.589 33.086 32.500 -0.004 0.000 0.957 53 K HN 0.319 nan 8.250 nan 0.000 0.474 54 V N 2.266 122.171 119.914 -0.015 0.000 3.673 54 V HA -0.293 3.827 4.120 -0.000 0.000 0.521 54 V C -0.077 176.003 176.094 -0.023 0.000 0.682 54 V CA 1.288 63.578 62.300 -0.017 0.000 2.075 54 V CB -1.468 30.347 31.823 -0.014 0.000 2.486 54 V HN 1.154 nan 8.190 nan 0.000 0.514 55 T N 1.270 115.807 114.554 -0.027 0.000 2.647 55 T HA 0.904 5.254 4.350 -0.000 0.000 0.295 55 T C -0.466 174.215 174.700 -0.031 0.000 1.126 55 T CA -0.152 61.928 62.100 -0.035 0.000 1.040 55 T CB 2.202 71.038 68.868 -0.053 0.000 1.472 55 T HN 1.936 nan 8.240 nan 0.000 0.500 56 S N -1.715 113.964 115.700 -0.035 0.000 2.588 56 S HA 0.496 4.966 4.470 -0.000 0.000 0.269 56 S C 0.802 175.383 174.600 -0.030 0.000 1.157 56 S CA -0.038 58.146 58.200 -0.027 0.000 0.824 56 S CB 1.167 64.356 63.200 -0.019 0.000 1.126 56 S HN 0.795 nan 8.310 nan 0.000 0.464 57 T N 2.385 116.926 114.554 -0.021 0.000 2.746 57 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 57 T C 1.407 176.100 174.700 -0.012 0.000 1.039 57 T CA 1.291 63.382 62.100 -0.015 0.000 1.142 57 T CB -0.282 68.582 68.868 -0.006 0.000 0.866 57 T HN 0.387 nan 8.240 nan 0.000 0.444 58 L N 0.339 121.556 121.223 -0.010 0.000 2.554 58 L HA 0.323 4.663 4.340 -0.000 0.000 0.226 58 L C 0.560 177.425 176.870 -0.008 0.000 1.137 58 L CA 0.139 54.976 54.840 -0.006 0.000 0.863 58 L CB -1.284 40.773 42.059 -0.004 0.000 0.985 58 L HN 0.256 nan 8.230 nan 0.000 0.451 59 L N 0.845 122.058 121.223 -0.016 0.000 2.418 59 L HA 0.088 4.428 4.340 -0.000 0.000 0.274 59 L C 0.600 177.460 176.870 -0.017 0.000 1.135 59 L CA 0.041 54.870 54.840 -0.017 0.000 0.870 59 L CB 0.286 42.329 42.059 -0.027 0.000 1.154 59 L HN 0.068 nan 8.230 nan 0.000 0.462 60 E N 3.528 123.723 120.200 -0.008 0.000 1.881 60 E HA -0.028 4.322 4.350 -0.000 0.000 0.264 60 E C 0.725 177.321 176.600 -0.006 0.000 1.243 60 E CA 0.621 57.020 56.400 -0.001 0.000 0.965 60 E CB 0.330 30.033 29.700 0.006 0.000 1.055 60 E HN 0.715 nan 8.360 nan 0.000 0.412 61 Q N 2.820 122.611 119.800 -0.015 0.000 2.172 61 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 61 Q C 0.127 176.129 176.000 0.004 0.000 0.964 61 Q CA 1.104 56.894 55.803 -0.022 0.000 0.855 61 Q CB 0.277 28.980 28.738 -0.059 0.000 0.918 61 Q HN 0.561 nan 8.270 nan 0.000 0.444 62 D N 0.841 121.254 120.400 0.021 0.000 2.417 62 D HA -0.032 4.608 4.640 -0.000 0.000 0.240 62 D C 0.133 176.447 176.300 0.024 0.000 1.062 62 D CA 0.469 54.489 54.000 0.033 0.000 0.959 62 D CB -0.283 40.539 40.800 0.038 0.000 0.877 62 D HN 0.079 nan 8.370 nan 0.000 0.528 63 S N -1.048 114.652 115.700 -0.000 0.000 3.563 63 S HA -0.205 4.265 4.470 -0.000 0.000 0.852 63 S C -0.311 174.266 174.600 -0.038 0.000 1.269 63 S CA 0.710 58.903 58.200 -0.011 0.000 0.817 63 S CB -0.078 63.112 63.200 -0.016 0.000 0.476 63 S HN 0.280 nan 8.310 nan 0.000 0.318 64 T N 2.901 117.421 114.554 -0.057 0.000 3.578 64 T HA 0.495 4.845 4.350 -0.000 0.000 0.343 64 T C 0.057 174.677 174.700 -0.133 0.000 1.126 64 T CA -0.064 61.937 62.100 -0.164 0.000 1.092 64 T CB 1.320 70.048 68.868 -0.232 0.000 1.160 64 T HN 0.787 nan 8.240 nan 0.000 0.469 65 E N 1.159 121.269 120.200 -0.149 0.000 2.679 65 E HA 0.297 4.647 4.350 -0.000 0.000 0.221 65 E C 0.711 177.334 176.600 0.038 0.000 0.928 65 E CA -0.475 55.933 56.400 0.014 0.000 1.296 65 E CB 0.504 30.219 29.700 0.024 0.000 1.235 65 E HN 0.377 nan 8.360 nan 0.000 0.622 66 K N 0.002 120.330 120.400 -0.121 0.000 2.544 66 K HA 0.259 4.579 4.320 -0.000 0.000 0.213 66 K C -0.500 176.051 176.600 -0.081 0.000 1.392 66 K CA -0.240 56.026 56.287 -0.036 0.000 0.980 66 K CB 1.216 33.690 32.500 -0.044 0.000 1.177 66 K HN -0.073 nan 8.250 nan 0.000 0.570 67 L N 1.793 122.842 121.223 -0.289 0.000 2.319 67 L HA 0.403 4.743 4.340 -0.000 0.000 0.281 67 L C -1.260 175.379 176.870 -0.385 0.000 1.005 67 L CA -0.543 54.165 54.840 -0.219 0.000 0.828 67 L CB 0.647 42.608 42.059 -0.165 0.000 1.227 67 L HN -0.003 nan 8.230 nan 0.000 0.415 68 Y N 1.831 122.132 120.300 0.000 0.000 2.462 68 Y HA 0.460 5.010 4.550 -0.000 0.000 0.346 68 Y C 0.188 176.084 175.900 -0.006 0.000 0.976 68 Y CA -0.884 57.219 58.100 0.005 0.000 1.044 68 Y CB 2.064 40.532 38.460 0.013 0.000 1.230 68 Y HN 0.369 nan 8.280 nan 0.000 0.455 69 K N 3.120 123.616 120.400 0.160 0.000 2.276 69 K HA 0.352 4.672 4.320 -0.000 0.000 0.285 69 K C -0.018 176.636 176.600 0.090 0.000 1.062 69 K CA -0.042 56.304 56.287 0.098 0.000 0.918 69 K CB 0.451 32.999 32.500 0.080 0.000 1.055 69 K HN 0.847 nan 8.250 nan 0.000 0.477 70 L N 2.776 124.035 121.223 0.060 0.000 2.221 70 L HA 0.147 4.487 4.340 -0.000 0.000 0.202 70 L C 1.135 178.027 176.870 0.036 0.000 1.074 70 L CA 0.448 55.307 54.840 0.031 0.000 0.795 70 L CB -0.004 42.060 42.059 0.008 0.000 0.960 70 L HN 0.753 nan 8.230 nan 0.000 0.458 71 N N -1.778 116.950 118.700 0.047 0.000 3.387 71 N HA 0.078 4.818 4.740 -0.000 0.000 0.322 71 N C -0.485 175.063 175.510 0.064 0.000 1.588 71 N CA -0.608 52.471 53.050 0.049 0.000 0.778 71 N CB 1.705 40.215 38.487 0.039 0.000 1.883 71 N HN -0.207 nan 8.380 nan 0.000 0.628 72 D N -0.043 120.400 120.400 0.070 0.000 2.348 72 D HA 0.088 4.728 4.640 -0.000 0.000 0.211 72 D C 0.185 176.544 176.300 0.098 0.000 0.998 72 D CA 1.004 55.055 54.000 0.086 0.000 0.873 72 D CB 0.412 41.263 40.800 0.085 0.000 0.925 72 D HN 0.370 nan 8.370 nan 0.000 0.524 73 K N -0.383 120.076 120.400 0.098 0.000 2.438 73 K HA 0.310 4.630 4.320 -0.000 0.000 0.206 73 K C 0.263 176.942 176.600 0.131 0.000 1.081 73 K CA 0.076 56.440 56.287 0.129 0.000 1.053 73 K CB 1.991 34.582 32.500 0.151 0.000 0.908 73 K HN -0.014 nan 8.250 nan 0.000 0.556 74 I N 0.827 121.457 120.570 0.100 0.000 2.686 74 I HA 0.515 4.685 4.170 -0.000 0.000 0.295 74 I C -1.122 175.047 176.117 0.085 0.000 1.114 74 I CA -1.092 60.270 61.300 0.103 0.000 1.038 74 I CB 2.235 40.283 38.000 0.080 0.000 1.238 74 I HN -0.107 nan 8.210 nan 0.000 0.420 75 A N 4.643 127.516 122.820 0.088 0.000 2.587 75 A HA 0.924 5.244 4.320 -0.000 0.000 0.293 75 A C -1.152 176.453 177.584 0.035 0.000 1.087 75 A CA -0.647 51.424 52.037 0.057 0.000 0.692 75 A CB 2.065 21.089 19.000 0.040 0.000 1.291 75 A HN 0.625 nan 8.150 nan 0.000 0.407 76 V N -2.137 117.779 119.914 0.003 0.000 2.914 76 V HA 0.975 5.095 4.120 -0.000 0.000 0.314 76 V C 0.017 176.132 176.094 0.035 0.000 1.084 76 V CA -0.479 61.782 62.300 -0.065 0.000 0.963 76 V CB 1.357 33.013 31.823 -0.278 0.000 1.025 76 V HN 2.033 nan 8.190 nan 0.000 0.432 77 A N 2.471 125.303 122.820 0.021 0.000 2.318 77 A HA 0.853 5.173 4.320 -0.000 0.000 0.324 77 A C -0.555 177.079 177.584 0.083 0.000 1.170 77 A CA -0.663 51.389 52.037 0.025 0.000 0.810 77 A CB 1.380 20.350 19.000 -0.050 0.000 1.198 77 A HN 1.211 nan 8.150 nan 0.000 0.484 78 V N 1.353 121.324 119.914 0.095 0.000 2.472 78 V HA 0.720 4.840 4.120 -0.000 0.000 0.290 78 V C 0.417 176.468 176.094 -0.071 0.000 1.037 78 V CA -0.073 62.233 62.300 0.009 0.000 0.908 78 V CB 1.473 33.365 31.823 0.115 0.000 0.985 78 V HN 1.215 nan 8.190 nan 0.000 0.454 79 A N 3.330 126.052 122.820 -0.163 0.000 2.457 79 A HA 0.929 5.249 4.320 -0.000 0.000 0.283 79 A C 0.201 177.698 177.584 -0.145 0.000 1.166 79 A CA 0.269 52.231 52.037 -0.124 0.000 0.740 79 A CB 0.986 19.916 19.000 -0.116 0.000 1.181 79 A HN 1.731 nan 8.150 nan 0.000 0.446 80 G N 0.747 109.489 108.800 -0.095 0.000 2.247 80 G HA2 0.267 4.227 3.960 -0.000 0.000 0.229 80 G HA3 0.267 4.227 3.960 -0.000 0.000 0.229 80 G C -1.261 173.608 174.900 -0.053 0.000 1.345 80 G CA -0.947 44.106 45.100 -0.078 0.000 1.100 80 G HN 0.796 nan 8.290 nan 0.000 0.473 81 L N 2.546 123.741 121.223 -0.047 0.000 2.565 81 L HA 0.224 4.564 4.340 -0.000 0.000 0.275 81 L C 2.226 179.083 176.870 -0.023 0.000 1.137 81 L CA 1.101 55.928 54.840 -0.022 0.000 0.915 81 L CB -0.437 41.617 42.059 -0.009 0.000 1.232 81 L HN 0.777 nan 8.230 nan 0.000 0.473 82 T N 2.596 117.151 114.554 0.002 0.000 2.665 82 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 82 T C 1.917 176.621 174.700 0.007 0.000 1.035 82 T CA 1.789 63.905 62.100 0.025 0.000 1.151 82 T CB 0.148 69.055 68.868 0.066 0.000 0.862 82 T HN 0.738 nan 8.240 nan 0.000 0.438 83 A N 2.021 124.849 122.820 0.014 0.000 1.883 83 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 83 A C 2.123 179.723 177.584 0.027 0.000 1.186 83 A CA 2.073 54.120 52.037 0.016 0.000 0.624 83 A CB -0.841 18.170 19.000 0.018 0.000 0.822 83 A HN 0.387 nan 8.150 nan 0.000 0.444 84 D N -0.082 120.344 120.400 0.043 0.000 2.117 84 D HA -0.042 4.598 4.640 -0.000 0.000 0.197 84 D C 2.255 178.606 176.300 0.085 0.000 0.987 84 D CA 1.596 55.676 54.000 0.133 0.000 0.829 84 D CB -0.469 40.421 40.800 0.151 0.000 0.961 84 D HN 0.428 nan 8.370 nan 0.000 0.460 85 A N 1.060 123.869 122.820 -0.017 0.000 1.883 85 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 85 A C 2.035 179.591 177.584 -0.046 0.000 1.186 85 A CA 1.608 53.620 52.037 -0.041 0.000 0.624 85 A CB -0.616 18.319 19.000 -0.107 0.000 0.822 85 A HN 0.205 nan 8.150 nan 0.000 0.444 86 E N -0.479 119.648 120.200 -0.122 0.000 2.160 86 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 86 E C 1.890 178.441 176.600 -0.081 0.000 0.991 86 E CA 1.040 57.339 56.400 -0.170 0.000 0.810 86 E CB -0.261 29.366 29.700 -0.122 0.000 0.742 86 E HN 0.555 nan 8.360 nan 0.000 0.466 87 I N 0.969 121.528 120.570 -0.018 0.000 2.179 87 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 87 I C 2.430 178.514 176.117 -0.056 0.000 1.088 87 I CA 1.259 62.565 61.300 0.010 0.000 1.357 87 I CB -0.957 37.118 38.000 0.124 0.000 1.051 87 I HN 0.166 nan 8.210 nan 0.000 0.409 88 L N -0.022 121.131 121.223 -0.117 0.000 2.093 88 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 88 L C 2.598 179.389 176.870 -0.131 0.000 1.085 88 L CA 0.900 55.640 54.840 -0.167 0.000 0.755 88 L CB -0.449 41.525 42.059 -0.142 0.000 0.904 88 L HN 0.143 nan 8.230 nan 0.000 0.435 89 I N 0.439 120.938 120.570 -0.119 0.000 2.127 89 I HA -0.343 3.827 4.170 -0.000 0.000 0.241 89 I C 2.327 178.379 176.117 -0.109 0.000 1.075 89 I CA 1.998 63.196 61.300 -0.171 0.000 1.334 89 I CB -1.058 36.792 38.000 -0.251 0.000 1.040 89 I HN 0.422 nan 8.210 nan 0.000 0.405 90 N N 0.980 119.632 118.700 -0.080 0.000 2.069 90 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 90 N C 1.895 177.393 175.510 -0.021 0.000 1.031 90 N CA 2.728 55.756 53.050 -0.037 0.000 0.852 90 N CB -0.201 38.274 38.487 -0.020 0.000 1.018 90 N HN 0.462 nan 8.380 nan 0.000 0.423 91 T N -2.570 111.966 114.554 -0.029 0.000 2.833 91 T HA 0.027 4.377 4.350 -0.000 0.000 0.269 91 T C 1.894 176.592 174.700 -0.003 0.000 1.054 91 T CA 1.210 63.304 62.100 -0.011 0.000 1.135 91 T CB -0.685 68.168 68.868 -0.024 0.000 0.869 91 T HN 0.265 nan 8.240 nan 0.000 0.466 92 A N 2.239 125.033 122.820 -0.043 0.000 1.877 92 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 92 A C 2.609 180.203 177.584 0.016 0.000 1.186 92 A CA 1.445 53.463 52.037 -0.031 0.000 0.620 92 A CB -0.700 18.234 19.000 -0.109 0.000 0.822 92 A HN 0.579 nan 8.150 nan 0.000 0.443 93 R N -0.703 119.796 120.500 -0.002 0.000 2.127 93 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 93 R C 1.923 178.244 176.300 0.035 0.000 1.134 93 R CA 1.597 57.706 56.100 0.015 0.000 0.975 93 R CB -0.502 29.805 30.300 0.011 0.000 0.865 93 R HN 0.580 nan 8.270 nan 0.000 0.447 94 I N -0.787 119.811 120.570 0.046 0.000 2.286 94 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 94 I C 2.441 178.615 176.117 0.096 0.000 1.104 94 I CA 1.184 62.520 61.300 0.060 0.000 1.397 94 I CB -0.260 37.773 38.000 0.056 0.000 1.072 94 I HN 0.159 nan 8.210 nan 0.000 0.417 95 H N 1.299 120.377 119.070 0.013 0.000 2.352 95 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 95 H C 2.126 177.495 175.328 0.067 0.000 1.097 95 H CA 1.712 57.779 56.048 0.032 0.000 1.311 95 H CB -0.090 29.672 29.762 0.000 0.000 1.377 95 H HN 0.305 nan 8.280 nan 0.000 0.504 96 A N 0.400 123.210 122.820 -0.017 0.000 1.883 96 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 96 A C 2.284 179.875 177.584 0.011 0.000 1.186 96 A CA 1.732 53.738 52.037 -0.053 0.000 0.624 96 A CB -0.374 18.617 19.000 -0.015 0.000 0.822 96 A HN 0.494 nan 8.150 nan 0.000 0.444 97 Q N 0.021 119.835 119.800 0.023 0.000 2.167 97 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 97 Q C 1.667 177.680 176.000 0.021 0.000 0.970 97 Q CA 1.156 56.978 55.803 0.031 0.000 0.855 97 Q CB -0.508 28.247 28.738 0.027 0.000 0.911 97 Q HN 0.669 nan 8.270 nan 0.000 0.438 98 N N 0.079 118.785 118.700 0.011 0.000 2.142 98 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 98 N C 1.682 177.168 175.510 -0.041 0.000 1.023 98 N CA 0.857 53.900 53.050 -0.012 0.000 0.852 98 N CB -0.457 38.041 38.487 0.020 0.000 0.998 98 N HN 0.308 nan 8.380 nan 0.000 0.424 99 Y N 1.400 121.615 120.300 -0.142 0.000 2.145 99 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 99 Y C 2.310 178.224 175.900 0.023 0.000 1.145 99 Y CA 1.101 59.167 58.100 -0.058 0.000 1.148 99 Y CB -0.380 37.998 38.460 -0.136 0.000 0.981 99 Y HN -0.028 nan 8.280 nan 0.000 0.507 100 L N 1.183 122.517 121.223 0.186 0.000 2.012 100 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 100 L C 2.384 179.258 176.870 0.007 0.000 1.073 100 L CA 2.229 57.146 54.840 0.128 0.000 0.748 100 L CB -1.011 41.109 42.059 0.101 0.000 0.891 100 L HN 0.234 nan 8.230 nan 0.000 0.431 101 K N -1.623 118.756 120.400 -0.034 0.000 2.097 101 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 101 K C 1.787 178.292 176.600 -0.158 0.000 1.049 101 K CA 1.838 58.081 56.287 -0.073 0.000 0.933 101 K CB -0.099 32.364 32.500 -0.062 0.000 0.717 101 K HN 0.450 nan 8.250 nan 0.000 0.442 102 T N -0.519 113.864 114.554 -0.285 0.000 2.851 102 T HA -0.073 4.277 4.350 -0.000 0.000 0.262 102 T C 0.950 175.272 174.700 -0.630 0.000 1.043 102 T CA 1.168 62.948 62.100 -0.533 0.000 1.140 102 T CB -0.137 68.227 68.868 -0.840 0.000 0.872 102 T HN 0.263 nan 8.240 nan 0.000 0.446 103 Y N 0.341 120.470 120.300 -0.287 0.000 2.442 103 Y HA 0.400 4.950 4.550 -0.000 0.000 0.250 103 Y C 0.982 176.812 175.900 -0.117 0.000 1.113 103 Y CA -1.015 56.940 58.100 -0.243 0.000 1.273 103 Y CB 0.027 38.236 38.460 -0.418 0.000 1.138 103 Y HN 0.026 nan 8.280 nan 0.000 0.522 104 N N 2.077 120.800 118.700 0.039 0.000 2.738 104 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 104 N C -0.948 174.616 175.510 0.091 0.000 1.047 104 N CA 1.173 54.254 53.050 0.050 0.000 0.707 104 N CB -1.038 37.465 38.487 0.027 0.000 0.937 104 N HN 0.578 nan 8.380 nan 0.000 0.545 105 E N -0.492 119.798 120.200 0.150 0.000 2.390 105 E HA 0.214 4.564 4.350 -0.000 0.000 0.280 105 E C -1.330 175.422 176.600 0.252 0.000 0.992 105 E CA -0.816 55.688 56.400 0.175 0.000 0.790 105 E CB 1.344 31.153 29.700 0.182 0.000 1.248 105 E HN 0.020 nan 8.360 nan 0.000 0.447 106 D N 1.652 122.147 120.400 0.159 0.000 2.382 106 D HA 0.128 4.768 4.640 -0.000 0.000 0.245 106 D C 0.061 176.366 176.300 0.008 0.000 1.120 106 D CA 0.024 54.088 54.000 0.108 0.000 0.890 106 D CB 1.031 41.868 40.800 0.060 0.000 1.201 106 D HN 0.359 nan 8.370 nan 0.000 0.433 107 I N 2.630 123.097 120.570 -0.171 0.000 2.587 107 I HA 0.023 4.193 4.170 -0.000 0.000 0.284 107 I C -2.120 173.726 176.117 -0.451 0.000 1.134 107 I CA -1.364 59.498 61.300 -0.730 0.000 1.410 107 I CB 0.646 38.233 38.000 -0.689 0.000 1.392 107 I HN 0.003 nan 8.210 nan 0.000 0.545 108 P HA -0.057 nan 4.420 nan 0.000 0.264 108 P C 0.924 178.091 177.300 -0.221 0.000 1.183 108 P CA -0.148 62.807 63.100 -0.241 0.000 0.763 108 P CB 0.696 32.278 31.700 -0.196 0.000 0.807 109 V N 3.310 123.151 119.914 -0.122 0.000 2.278 109 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 109 V C 2.155 178.064 176.094 -0.308 0.000 1.062 109 V CA 2.220 64.446 62.300 -0.123 0.000 1.038 109 V CB -0.988 30.864 31.823 0.050 0.000 0.646 109 V HN 0.709 nan 8.190 nan 0.000 0.447 110 E N -0.049 119.969 120.200 -0.304 0.000 2.072 110 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 110 E C 2.255 178.566 176.600 -0.482 0.000 0.985 110 E CA 1.510 57.575 56.400 -0.559 0.000 0.801 110 E CB -0.160 29.358 29.700 -0.304 0.000 0.750 110 E HN 0.620 nan 8.360 nan 0.000 0.452 111 I N 1.255 121.649 120.570 -0.294 0.000 2.194 111 I HA -0.311 3.859 4.170 -0.000 0.000 0.246 111 I C 2.688 178.680 176.117 -0.209 0.000 1.093 111 I CA 0.986 62.158 61.300 -0.214 0.000 1.355 111 I CB -0.238 37.644 38.000 -0.197 0.000 1.046 111 I HN 0.284 nan 8.210 nan 0.000 0.413 112 L N 0.102 121.173 121.223 -0.253 0.000 2.093 112 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 112 L C 2.454 179.096 176.870 -0.379 0.000 1.085 112 L CA 1.143 55.881 54.840 -0.170 0.000 0.755 112 L CB -0.026 41.935 42.059 -0.163 0.000 0.904 112 L HN -0.032 nan 8.230 nan 0.000 0.435 113 V N 0.110 119.612 119.914 -0.687 0.000 2.427 113 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 113 V C 2.705 178.262 176.094 -0.896 0.000 1.051 113 V CA 2.021 63.686 62.300 -1.058 0.000 1.048 113 V CB -0.790 30.098 31.823 -1.558 0.000 0.666 113 V HN 0.506 nan 8.190 nan 0.000 0.456 114 R N 0.163 120.156 120.500 -0.846 0.000 2.096 114 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 114 R C 2.437 178.560 176.300 -0.295 0.000 1.127 114 R CA 1.795 57.540 56.100 -0.591 0.000 0.968 114 R CB -0.153 29.953 30.300 -0.324 0.000 0.861 114 R HN 0.385 nan 8.270 nan 0.000 0.440 115 R N 0.791 121.115 120.500 -0.293 0.000 2.070 115 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 115 R C 2.304 178.471 176.300 -0.223 0.000 1.138 115 R CA 1.531 57.461 56.100 -0.283 0.000 0.936 115 R CB -0.843 29.151 30.300 -0.510 0.000 0.839 115 R HN 0.277 nan 8.270 nan 0.000 0.429 116 L N 0.079 121.166 121.223 -0.226 0.000 2.042 116 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 116 L C 2.150 178.975 176.870 -0.075 0.000 1.076 116 L CA 1.860 56.612 54.840 -0.147 0.000 0.749 116 L CB -0.293 41.693 42.059 -0.121 0.000 0.893 116 L HN 0.330 nan 8.230 nan 0.000 0.432 117 S N -0.623 115.026 115.700 -0.085 0.000 2.383 117 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 117 S C 1.444 176.073 174.600 0.049 0.000 1.026 117 S CA 1.169 59.387 58.200 0.030 0.000 0.981 117 S CB -0.244 63.002 63.200 0.076 0.000 0.818 117 S HN 0.465 nan 8.310 nan 0.000 0.472 118 D N 1.420 121.824 120.400 0.006 0.000 2.144 118 D HA 0.007 4.647 4.640 -0.000 0.000 0.200 118 D C 1.794 178.129 176.300 0.059 0.000 0.978 118 D CA 0.706 54.726 54.000 0.034 0.000 0.833 118 D CB -0.248 40.552 40.800 -0.000 0.000 0.961 118 D HN 0.355 nan 8.370 nan 0.000 0.470 119 I N 0.798 121.388 120.570 0.033 0.000 2.226 119 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 119 I C 2.279 178.509 176.117 0.190 0.000 1.100 119 I CA 1.082 62.440 61.300 0.097 0.000 1.374 119 I CB -0.060 37.944 38.000 0.006 0.000 1.057 119 I HN -0.064 nan 8.210 nan 0.000 0.413 120 K N 0.207 120.664 120.400 0.096 0.000 2.026 120 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 120 K C 2.196 178.912 176.600 0.194 0.000 1.048 120 K CA 1.185 57.565 56.287 0.154 0.000 0.929 120 K CB -0.288 32.269 32.500 0.095 0.000 0.713 120 K HN 0.228 nan 8.250 nan 0.000 0.439 121 Q N 0.799 120.675 119.800 0.127 0.000 2.197 121 Q HA -0.166 4.174 4.340 -0.000 0.000 0.207 121 Q C 1.963 177.987 176.000 0.041 0.000 0.984 121 Q CA 2.030 57.883 55.803 0.084 0.000 0.869 121 Q CB -0.360 28.424 28.738 0.076 0.000 0.906 121 Q HN 0.437 nan 8.270 nan 0.000 0.426 122 G N -0.570 108.271 108.800 0.070 0.000 2.421 122 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 122 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 122 G C 0.867 175.560 174.900 -0.345 0.000 1.171 122 G CA 0.683 45.705 45.100 -0.130 0.000 0.775 122 G HN 0.415 nan 8.290 nan 0.000 0.543 123 Y N 1.149 121.374 120.300 -0.125 0.000 2.716 123 Y HA 0.051 4.601 4.550 -0.000 0.000 0.302 123 Y C 2.757 178.572 175.900 -0.142 0.000 1.160 123 Y CA 1.130 59.163 58.100 -0.111 0.000 1.362 123 Y CB -0.110 38.363 38.460 0.022 0.000 0.988 123 Y HN 0.129 nan 8.280 nan 0.000 0.546 124 T N -1.815 112.704 114.554 -0.057 0.000 3.015 124 T HA -0.022 4.328 4.350 -0.000 0.000 0.250 124 T C 1.659 176.257 174.700 -0.170 0.000 1.057 124 T CA 0.545 62.593 62.100 -0.086 0.000 1.066 124 T CB 0.283 69.126 68.868 -0.043 0.000 0.959 124 T HN 0.332 nan 8.240 nan 0.000 0.488 125 Q N -0.009 119.644 119.800 -0.245 0.000 2.280 125 Q HA 0.125 4.465 4.340 -0.000 0.000 0.244 125 Q C -0.317 175.620 176.000 -0.106 0.000 0.847 125 Q CA 0.003 55.703 55.803 -0.171 0.000 0.945 125 Q CB 0.627 29.331 28.738 -0.056 0.000 1.115 125 Q HN 0.736 nan 8.270 nan 0.000 0.513 126 H N -5.221 113.803 119.070 -0.077 0.000 2.981 126 H HA 0.593 5.149 4.556 -0.000 0.000 0.327 126 H C 0.352 175.601 175.328 -0.132 0.000 1.342 126 H CA -0.298 55.698 56.048 -0.087 0.000 1.123 126 H CB 0.868 30.587 29.762 -0.072 0.000 1.851 126 H HN 0.015 nan 8.280 nan 0.000 0.531 127 G N -0.785 108.052 108.800 0.062 0.000 2.234 127 G HA2 0.009 3.969 3.960 -0.000 0.000 0.235 127 G HA3 0.009 3.969 3.960 -0.000 0.000 0.235 127 G C 1.327 176.192 174.900 -0.058 0.000 0.997 127 G CA 0.782 45.864 45.100 -0.030 0.000 0.623 127 G HN 2.019 nan 8.290 nan 0.000 0.514 128 G N -0.279 108.489 108.800 -0.053 0.000 2.258 128 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.274 128 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.274 128 G C 0.312 175.193 174.900 -0.031 0.000 1.021 128 G CA 1.117 46.197 45.100 -0.034 0.000 0.798 128 G HN 1.407 nan 8.290 nan 0.000 0.507 129 L N -0.724 120.471 121.223 -0.047 0.000 2.334 129 L HA 0.626 4.966 4.340 -0.000 0.000 0.270 129 L C 1.286 178.173 176.870 0.028 0.000 1.018 129 L CA -1.498 53.339 54.840 -0.005 0.000 0.811 129 L CB 1.294 43.363 42.059 0.017 0.000 1.271 129 L HN 0.410 nan 8.230 nan 0.000 0.443 130 R N 0.748 121.252 120.500 0.006 0.000 2.594 130 R HA 0.392 4.732 4.340 -0.000 0.000 0.272 130 R C -2.617 173.652 176.300 -0.052 0.000 1.074 130 R CA -1.284 54.806 56.100 -0.017 0.000 1.105 130 R CB -0.280 29.996 30.300 -0.039 0.000 1.008 130 R HN 0.216 nan 8.270 nan 0.000 0.472 131 P HA 0.079 nan 4.420 nan 0.000 0.274 131 P C -0.953 176.236 177.300 -0.184 0.000 1.256 131 P CA -0.347 62.730 63.100 -0.038 0.000 0.795 131 P CB 0.315 32.044 31.700 0.048 0.000 1.038 132 F N -0.468 119.392 119.950 -0.151 0.000 2.412 132 F HA 0.365 4.892 4.527 -0.000 0.000 0.348 132 F C 1.693 177.427 175.800 -0.109 0.000 1.102 132 F CA 0.098 58.002 58.000 -0.160 0.000 1.196 132 F CB 0.004 38.881 39.000 -0.205 0.000 1.144 132 F HN 0.242 nan 8.300 nan 0.000 0.541 133 G N 3.031 111.863 108.800 0.053 0.000 3.458 133 G HA2 0.452 4.412 3.960 -0.000 0.000 0.256 133 G HA3 0.452 4.412 3.960 -0.000 0.000 0.256 133 G C -0.876 173.997 174.900 -0.046 0.000 0.938 133 G CA -0.120 44.985 45.100 0.008 0.000 1.890 133 G HN 0.423 nan 8.290 nan 0.000 0.639 134 V N -0.095 119.765 119.914 -0.090 0.000 2.841 134 V HA 0.648 4.768 4.120 -0.000 0.000 0.310 134 V C -0.302 175.593 176.094 -0.331 0.000 1.090 134 V CA -0.786 61.344 62.300 -0.284 0.000 0.930 134 V CB 2.315 33.856 31.823 -0.470 0.000 1.014 134 V HN 0.296 nan 8.190 nan 0.000 0.425 135 S N 2.778 118.233 115.700 -0.408 0.000 2.532 135 S HA 0.814 5.284 4.470 -0.000 0.000 0.299 135 S C -1.183 173.180 174.600 -0.395 0.000 1.105 135 S CA -0.335 57.701 58.200 -0.273 0.000 1.018 135 S CB 1.073 64.192 63.200 -0.136 0.000 1.021 135 S HN 0.470 nan 8.310 nan 0.000 0.483 136 F N 2.185 122.069 119.950 -0.109 0.000 2.538 136 F HA 0.625 5.152 4.527 0.000 0.000 0.325 136 F C 0.016 175.669 175.800 -0.245 0.000 1.066 136 F CA -0.900 56.928 58.000 -0.287 0.000 0.946 136 F CB 1.368 39.982 39.000 -0.644 0.000 1.199 136 F HN 0.290 nan 8.300 nan 0.000 0.473 137 I N 2.991 123.534 120.570 -0.045 0.000 2.410 137 I HA 0.254 4.424 4.170 -0.000 0.000 0.286 137 I C -1.343 174.740 176.117 -0.056 0.000 1.009 137 I CA -0.728 60.578 61.300 0.010 0.000 1.111 137 I CB 1.183 39.170 38.000 -0.020 0.000 1.262 137 I HN 0.442 nan 8.210 nan 0.000 0.443 138 Y N 4.948 125.340 120.300 0.153 0.000 2.330 138 Y HA 0.654 5.204 4.550 -0.000 0.000 0.336 138 Y C 0.433 176.411 175.900 0.131 0.000 1.036 138 Y CA -0.879 57.292 58.100 0.118 0.000 1.125 138 Y CB 1.552 40.085 38.460 0.122 0.000 1.194 138 Y HN 0.538 nan 8.280 nan 0.000 0.469 139 A N 2.510 125.465 122.820 0.225 0.000 2.311 139 A HA 0.872 5.192 4.320 -0.000 0.000 0.306 139 A C -0.021 177.682 177.584 0.198 0.000 1.189 139 A CA -0.072 52.071 52.037 0.176 0.000 0.791 139 A CB 0.477 19.529 19.000 0.088 0.000 1.172 139 A HN 0.917 nan 8.150 nan 0.000 0.481 140 G N -0.011 108.929 108.800 0.233 0.000 2.682 140 G HA2 0.573 4.533 3.960 -0.000 0.000 0.290 140 G HA3 0.573 4.533 3.960 -0.000 0.000 0.290 140 G C -2.034 173.025 174.900 0.264 0.000 1.425 140 G CA -0.484 44.752 45.100 0.226 0.000 0.807 140 G HN 1.074 nan 8.290 nan 0.000 0.482 141 Y N 0.921 121.263 120.300 0.071 0.000 2.457 141 Y HA 0.585 5.135 4.550 -0.000 0.000 0.343 141 Y C -1.462 174.417 175.900 -0.036 0.000 0.994 141 Y CA -0.933 57.148 58.100 -0.033 0.000 1.031 141 Y CB 2.251 40.615 38.460 -0.161 0.000 1.246 141 Y HN 0.890 nan 8.280 nan 0.000 0.449 142 D N 2.193 122.127 120.400 -0.776 0.000 2.602 142 D HA 0.173 4.813 4.640 -0.000 0.000 0.236 142 D C -0.556 175.315 176.300 -0.715 0.000 1.209 142 D CA -0.673 53.044 54.000 -0.473 0.000 0.831 142 D CB 1.162 41.847 40.800 -0.191 0.000 1.478 142 D HN 0.483 nan 8.370 nan 0.000 0.438 143 D N 0.067 120.278 120.400 -0.314 0.000 2.358 143 D HA -0.116 4.524 4.640 -0.000 0.000 0.241 143 D C 0.745 176.914 176.300 -0.218 0.000 1.094 143 D CA 0.048 53.922 54.000 -0.210 0.000 0.907 143 D CB 0.050 40.823 40.800 -0.045 0.000 0.893 143 D HN 0.491 nan 8.370 nan 0.000 0.528 144 R N -0.436 119.901 120.500 -0.273 0.000 2.472 144 R HA 0.316 4.656 4.340 -0.000 0.000 0.279 144 R C 0.468 176.467 176.300 -0.502 0.000 0.953 144 R CA 0.064 55.947 56.100 -0.362 0.000 1.088 144 R CB 0.584 30.653 30.300 -0.385 0.000 1.197 144 R HN 0.209 nan 8.270 nan 0.000 0.536 145 G N -0.645 107.963 108.800 -0.320 0.000 3.039 145 G HA2 0.175 4.135 3.960 -0.000 0.000 0.202 145 G HA3 0.175 4.135 3.960 -0.000 0.000 0.202 145 G C -1.439 173.226 174.900 -0.392 0.000 1.151 145 G CA -0.672 44.098 45.100 -0.550 0.000 0.836 145 G HN 0.055 nan 8.290 nan 0.000 0.598 146 Y N 1.374 121.763 120.300 0.149 0.000 2.610 146 Y HA 0.428 4.978 4.550 -0.000 0.000 0.332 146 Y C 1.002 176.936 175.900 0.057 0.000 1.201 146 Y CA 0.654 58.863 58.100 0.182 0.000 1.465 146 Y CB 0.514 39.093 38.460 0.198 0.000 1.283 146 Y HN 0.257 nan 8.280 nan 0.000 0.563 147 Q N 1.991 121.904 119.800 0.188 0.000 2.421 147 Q HA 0.677 5.017 4.340 -0.000 0.000 0.280 147 Q C -1.889 174.100 176.000 -0.018 0.000 1.085 147 Q CA -1.213 54.587 55.803 -0.005 0.000 0.807 147 Q CB 2.913 31.643 28.738 -0.013 0.000 1.405 147 Q HN 0.508 nan 8.270 nan 0.000 0.419 148 L N 1.781 122.867 121.223 -0.228 0.000 2.438 148 L HA 0.565 4.905 4.340 -0.000 0.000 0.270 148 L C -1.957 174.797 176.870 -0.193 0.000 0.972 148 L CA -0.175 54.624 54.840 -0.068 0.000 0.831 148 L CB 1.327 43.393 42.059 0.012 0.000 1.273 148 L HN 0.597 nan 8.230 nan 0.000 0.405 149 Y N 1.617 122.088 120.300 0.285 0.000 2.662 149 Y HA 0.825 5.375 4.550 -0.000 0.000 0.335 149 Y C 0.098 176.300 175.900 0.502 0.000 1.066 149 Y CA -0.815 57.508 58.100 0.371 0.000 1.116 149 Y CB 2.565 41.134 38.460 0.181 0.000 1.308 149 Y HN 0.434 nan 8.280 nan 0.000 0.502 150 T N 1.155 116.155 114.554 0.743 0.000 3.041 150 T HA 0.574 4.924 4.350 -0.000 0.000 0.321 150 T C -1.610 173.423 174.700 0.556 0.000 1.184 150 T CA -0.837 61.596 62.100 0.554 0.000 1.050 150 T CB 0.835 69.916 68.868 0.354 0.000 1.159 150 T HN 0.713 nan 8.240 nan 0.000 0.469 151 S N 2.947 118.946 115.700 0.497 0.000 2.549 151 S HA 0.861 5.331 4.470 -0.000 0.000 0.280 151 S C -0.835 173.914 174.600 0.248 0.000 1.109 151 S CA -0.991 57.459 58.200 0.416 0.000 0.905 151 S CB 1.680 65.186 63.200 0.511 0.000 1.081 151 S HN 0.870 nan 8.310 nan 0.000 0.477 152 N N 0.008 118.814 118.700 0.177 0.000 2.629 152 N HA 0.657 5.397 4.740 -0.000 0.000 0.279 152 N C -2.756 172.803 175.510 0.081 0.000 1.344 152 N CA -2.188 50.913 53.050 0.085 0.000 0.789 152 N CB 0.195 38.721 38.487 0.065 0.000 1.508 152 N HN 0.228 nan 8.380 nan 0.000 0.516 153 P HA -0.262 nan 4.420 nan 0.000 0.218 153 P C 0.936 178.285 177.300 0.081 0.000 1.150 153 P CA 2.042 65.183 63.100 0.068 0.000 0.841 153 P CB 0.011 31.739 31.700 0.047 0.000 0.784 154 S N -2.267 113.475 115.700 0.070 0.000 2.428 154 S HA 0.086 4.556 4.470 -0.000 0.000 0.230 154 S C 1.749 176.399 174.600 0.084 0.000 1.014 154 S CA 0.987 59.225 58.200 0.063 0.000 0.957 154 S CB -1.189 62.043 63.200 0.053 0.000 0.784 154 S HN 0.307 nan 8.310 nan 0.000 0.499 155 G N 1.191 110.058 108.800 0.112 0.000 2.144 155 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 155 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 155 G C -0.201 174.798 174.900 0.165 0.000 0.988 155 G CA -0.001 45.178 45.100 0.133 0.000 0.659 155 G HN 0.688 nan 8.290 nan 0.000 0.522 156 N N -0.034 118.756 118.700 0.149 0.000 2.498 156 N HA 0.641 5.381 4.740 -0.000 0.000 0.287 156 N C -0.280 175.369 175.510 0.232 0.000 1.097 156 N CA -0.542 52.586 53.050 0.129 0.000 0.973 156 N CB 0.657 39.189 38.487 0.075 0.000 1.153 156 N HN 0.500 nan 8.380 nan 0.000 0.472 157 Y N -0.458 119.896 120.300 0.091 0.000 2.553 157 Y HA 0.643 5.193 4.550 -0.000 0.000 0.347 157 Y C -1.247 174.740 175.900 0.146 0.000 1.019 157 Y CA -0.848 57.335 58.100 0.139 0.000 1.032 157 Y CB 1.267 39.760 38.460 0.056 0.000 1.284 157 Y HN 0.369 nan 8.280 nan 0.000 0.466 158 T N -0.277 114.499 114.554 0.370 0.000 2.868 158 T HA 0.739 5.089 4.350 -0.000 0.000 0.306 158 T C -0.291 174.514 174.700 0.175 0.000 1.224 158 T CA -0.533 61.648 62.100 0.135 0.000 1.012 158 T CB 1.375 70.234 68.868 -0.016 0.000 1.221 158 T HN 1.233 nan 8.240 nan 0.000 0.499 159 G N -0.368 108.282 108.800 -0.251 0.000 2.389 159 G HA2 0.624 4.584 3.960 -0.000 0.000 0.317 159 G HA3 0.624 4.584 3.960 -0.000 0.000 0.317 159 G C -1.725 172.724 174.900 -0.752 0.000 1.137 159 G CA -0.872 43.969 45.100 -0.431 0.000 0.870 159 G HN 0.653 nan 8.290 nan 0.000 0.496 160 W N -0.318 120.862 121.300 -0.200 0.000 3.047 160 W HA 0.531 5.191 4.660 -0.000 0.000 0.341 160 W C 0.821 177.225 176.519 -0.191 0.000 1.225 160 W CA -0.867 56.382 57.345 -0.160 0.000 1.150 160 W CB 2.039 31.424 29.460 -0.126 0.000 1.470 160 W HN 0.454 nan 8.180 nan 0.000 0.578 161 K N 0.882 121.298 120.400 0.026 0.000 2.276 161 K HA 0.565 4.885 4.320 -0.000 0.000 0.198 161 K C 0.161 176.539 176.600 -0.370 0.000 1.052 161 K CA 0.558 56.733 56.287 -0.186 0.000 0.984 161 K CB 0.796 33.118 32.500 -0.296 0.000 0.836 161 K HN 0.317 nan 8.250 nan 0.000 0.490 162 A N 1.203 123.858 122.820 -0.275 0.000 2.577 162 A HA 0.683 5.003 4.320 -0.000 0.000 0.297 162 A C -1.631 175.840 177.584 -0.189 0.000 1.060 162 A CA -0.617 51.257 52.037 -0.271 0.000 0.697 162 A CB 1.248 19.986 19.000 -0.437 0.000 1.281 162 A HN 0.145 nan 8.150 nan 0.000 0.402 163 I N 0.646 121.071 120.570 -0.242 0.000 2.961 163 I HA 0.641 4.811 4.170 -0.000 0.000 0.303 163 I C -0.889 175.040 176.117 -0.314 0.000 1.505 163 I CA -0.154 60.896 61.300 -0.415 0.000 0.964 163 I CB 2.300 39.800 38.000 -0.834 0.000 1.348 163 I HN 1.146 nan 8.210 nan 0.000 0.508 164 S N 3.927 119.427 115.700 -0.334 0.000 2.595 164 S HA 0.911 5.381 4.470 -0.000 0.000 0.281 164 S C -1.028 173.438 174.600 -0.223 0.000 1.117 164 S CA -0.506 57.559 58.200 -0.226 0.000 0.873 164 S CB 1.837 64.936 63.200 -0.168 0.000 1.108 164 S HN 0.983 nan 8.310 nan 0.000 0.477 165 V N -1.716 118.101 119.914 -0.162 0.000 3.078 165 V HA 1.029 5.149 4.120 -0.000 0.000 0.311 165 V C 0.586 176.613 176.094 -0.111 0.000 1.138 165 V CA 0.143 62.360 62.300 -0.138 0.000 1.007 165 V CB 0.632 32.382 31.823 -0.122 0.000 1.045 165 V HN 2.372 nan 8.190 nan 0.000 0.432 166 G N 1.133 109.871 108.800 -0.104 0.000 2.475 166 G HA2 0.366 4.326 3.960 -0.000 0.000 0.223 166 G HA3 0.366 4.326 3.960 -0.000 0.000 0.223 166 G C 0.290 175.136 174.900 -0.090 0.000 1.201 166 G CA -0.114 44.932 45.100 -0.090 0.000 0.962 166 G HN 2.416 nan 8.290 nan 0.000 0.586 167 A N 0.189 122.967 122.820 -0.070 0.000 2.445 167 A HA 0.519 4.839 4.320 -0.000 0.000 0.242 167 A C 1.198 178.747 177.584 -0.057 0.000 1.075 167 A CA 1.015 53.016 52.037 -0.060 0.000 0.777 167 A CB -0.275 18.711 19.000 -0.024 0.000 1.013 167 A HN 1.911 nan 8.150 nan 0.000 0.493 168 N N 0.961 119.630 118.700 -0.053 0.000 2.707 168 N HA -0.205 4.535 4.740 -0.000 0.000 0.253 168 N C 0.955 176.431 175.510 -0.056 0.000 0.998 168 N CA 1.313 54.336 53.050 -0.044 0.000 0.751 168 N CB -1.820 36.650 38.487 -0.029 0.000 0.920 168 N HN 0.992 nan 8.380 nan 0.000 0.539 169 T N -4.540 109.970 114.554 -0.073 0.000 2.904 169 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 169 T C 1.854 176.506 174.700 -0.080 0.000 1.059 169 T CA 1.311 63.357 62.100 -0.091 0.000 1.137 169 T CB -0.006 68.793 68.868 -0.115 0.000 0.879 169 T HN 0.297 nan 8.240 nan 0.000 0.467 170 S N 1.673 117.337 115.700 -0.060 0.000 2.353 170 S HA -0.082 4.388 4.470 -0.000 0.000 0.222 170 S C 2.454 177.032 174.600 -0.036 0.000 1.035 170 S CA 1.491 59.665 58.200 -0.044 0.000 1.025 170 S CB -0.978 62.204 63.200 -0.031 0.000 0.902 170 S HN 0.727 nan 8.310 nan 0.000 0.440 171 A N 1.515 124.316 122.820 -0.032 0.000 1.858 171 A HA 0.186 4.506 4.320 -0.000 0.000 0.216 171 A C 2.515 180.083 177.584 -0.028 0.000 1.190 171 A CA 2.012 54.036 52.037 -0.023 0.000 0.617 171 A CB -1.572 17.417 19.000 -0.018 0.000 0.827 171 A HN 0.796 nan 8.150 nan 0.000 0.443 172 A N -1.258 121.538 122.820 -0.040 0.000 1.917 172 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 172 A C 2.153 179.704 177.584 -0.055 0.000 1.182 172 A CA 2.346 54.355 52.037 -0.048 0.000 0.633 172 A CB -0.574 18.387 19.000 -0.066 0.000 0.819 172 A HN 0.509 nan 8.150 nan 0.000 0.448 173 Q N -0.802 118.955 119.800 -0.071 0.000 2.119 173 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 173 Q C 2.114 178.096 176.000 -0.030 0.000 0.972 173 Q CA 2.162 57.920 55.803 -0.075 0.000 0.847 173 Q CB -0.762 27.917 28.738 -0.097 0.000 0.903 173 Q HN 0.629 nan 8.270 nan 0.000 0.433 174 T N 0.364 114.907 114.554 -0.018 0.000 2.777 174 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 174 T C 1.649 176.355 174.700 0.009 0.000 1.040 174 T CA 1.039 63.140 62.100 0.001 0.000 1.141 174 T CB -0.183 68.685 68.868 0.001 0.000 0.868 174 T HN 0.213 nan 8.240 nan 0.000 0.444 175 L N 0.377 121.602 121.223 0.003 0.000 2.083 175 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 175 L C 2.367 179.253 176.870 0.027 0.000 1.083 175 L CA 1.055 55.903 54.840 0.013 0.000 0.752 175 L CB -0.506 41.557 42.059 0.007 0.000 0.899 175 L HN 0.267 nan 8.230 nan 0.000 0.433 176 L N -0.964 120.270 121.223 0.019 0.000 2.095 176 L HA -0.183 4.157 4.340 -0.000 0.000 0.204 176 L C 2.593 179.512 176.870 0.082 0.000 1.080 176 L CA 0.984 55.848 54.840 0.041 0.000 0.759 176 L CB -0.420 41.630 42.059 -0.015 0.000 0.914 176 L HN 0.287 nan 8.230 nan 0.000 0.439 177 Q N -0.013 119.820 119.800 0.056 0.000 2.291 177 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 177 Q C 2.234 178.287 176.000 0.088 0.000 0.976 177 Q CA 1.415 57.266 55.803 0.081 0.000 0.875 177 Q CB 0.040 28.812 28.738 0.057 0.000 0.927 177 Q HN 0.461 nan 8.270 nan 0.000 0.450 178 M N -0.524 119.117 119.600 0.068 0.000 2.248 178 M HA -0.086 4.394 4.480 -0.000 0.000 0.265 178 M C 0.138 176.475 176.300 0.061 0.000 1.079 178 M CA 1.396 56.729 55.300 0.055 0.000 1.150 178 M CB 0.532 33.154 32.600 0.038 0.000 1.366 178 M HN 0.058 nan 8.290 nan 0.000 0.433 179 D N -0.827 119.619 120.400 0.078 0.000 2.440 179 D HA 0.062 4.702 4.640 -0.000 0.000 0.216 179 D C -0.741 175.616 176.300 0.095 0.000 1.150 179 D CA -0.037 54.004 54.000 0.069 0.000 0.832 179 D CB 0.133 40.965 40.800 0.054 0.000 0.992 179 D HN 0.279 nan 8.370 nan 0.000 0.502 180 Y N 3.160 123.469 120.300 0.016 0.000 2.319 180 Y HA 0.218 4.768 4.550 -0.000 0.000 0.328 180 Y C 0.059 175.970 175.900 0.019 0.000 1.133 180 Y CA -0.639 57.472 58.100 0.018 0.000 1.265 180 Y CB 0.622 39.097 38.460 0.025 0.000 1.218 180 Y HN -0.221 nan 8.280 nan 0.000 0.508 181 K N 3.715 123.633 120.400 -0.803 0.000 2.507 181 K HA 0.340 4.660 4.320 -0.000 0.000 0.251 181 K C -0.484 175.663 176.600 -0.755 0.000 0.943 181 K CA -0.841 55.110 56.287 -0.561 0.000 0.794 181 K CB 1.887 34.231 32.500 -0.260 0.000 1.188 181 K HN 0.428 nan 8.250 nan 0.000 0.428 182 D N 2.259 122.399 120.400 -0.434 0.000 2.172 182 D HA -0.231 4.409 4.640 -0.000 0.000 0.196 182 D C 0.804 177.019 176.300 -0.142 0.000 0.999 182 D CA 2.263 56.138 54.000 -0.208 0.000 0.856 182 D CB -0.103 40.673 40.800 -0.040 0.000 0.934 182 D HN 0.865 nan 8.370 nan 0.000 0.453 183 D N -1.012 119.307 120.400 -0.135 0.000 2.336 183 D HA -0.035 4.604 4.640 -0.000 0.000 0.229 183 D C 0.857 177.109 176.300 -0.081 0.000 1.061 183 D CA -0.088 53.867 54.000 -0.076 0.000 0.875 183 D CB -0.338 40.430 40.800 -0.053 0.000 0.904 183 D HN 0.141 nan 8.370 nan 0.000 0.525 184 M N 0.185 119.701 119.600 -0.141 0.000 2.224 184 M HA -0.010 4.470 4.480 -0.000 0.000 0.297 184 M C 0.694 176.972 176.300 -0.036 0.000 1.047 184 M CA 0.575 55.817 55.300 -0.097 0.000 1.125 184 M CB 0.442 32.971 32.600 -0.117 0.000 1.413 184 M HN -0.067 nan 8.290 nan 0.000 0.431 185 K N 0.635 121.026 120.400 -0.016 0.000 2.328 185 K HA 0.303 4.623 4.320 -0.000 0.000 0.246 185 K C 0.353 176.957 176.600 0.007 0.000 0.955 185 K CA -0.456 55.829 56.287 -0.003 0.000 0.817 185 K CB 1.835 34.338 32.500 0.004 0.000 1.208 185 K HN 0.520 nan 8.250 nan 0.000 0.432 186 V N 2.510 122.424 119.914 -0.001 0.000 2.313 186 V HA -0.329 3.791 4.120 -0.000 0.000 0.253 186 V C 1.201 177.327 176.094 0.053 0.000 1.070 186 V CA 2.583 64.889 62.300 0.011 0.000 1.057 186 V CB -0.438 31.390 31.823 0.008 0.000 0.653 186 V HN 0.745 nan 8.190 nan 0.000 0.450 187 D N -0.484 119.948 120.400 0.054 0.000 2.178 187 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 187 D C 1.841 178.176 176.300 0.058 0.000 0.974 187 D CA 1.180 55.220 54.000 0.067 0.000 0.841 187 D CB -0.305 40.526 40.800 0.051 0.000 0.953 187 D HN 0.474 nan 8.370 nan 0.000 0.478 188 D N 0.389 120.813 120.400 0.040 0.000 2.097 188 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 188 D C 2.091 178.425 176.300 0.056 0.000 0.984 188 D CA 1.370 55.391 54.000 0.034 0.000 0.826 188 D CB -0.540 40.265 40.800 0.009 0.000 0.973 188 D HN 0.171 nan 8.370 nan 0.000 0.460 189 A N 0.860 123.719 122.820 0.065 0.000 1.908 189 A HA -0.165 4.154 4.320 -0.000 0.000 0.218 189 A C 2.388 180.033 177.584 0.103 0.000 1.181 189 A CA 1.047 53.137 52.037 0.088 0.000 0.627 189 A CB -0.850 18.195 19.000 0.074 0.000 0.818 189 A HN 0.204 nan 8.150 nan 0.000 0.445 190 I N -0.781 119.867 120.570 0.130 0.000 2.208 190 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 190 I C 2.607 178.837 176.117 0.188 0.000 1.097 190 I CA 1.963 63.403 61.300 0.234 0.000 1.363 190 I CB -0.329 37.818 38.000 0.245 0.000 1.051 190 I HN 0.544 nan 8.210 nan 0.000 0.413 191 E N 1.100 121.363 120.200 0.105 0.000 2.072 191 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 191 E C 2.401 179.044 176.600 0.072 0.000 0.985 191 E CA 0.869 57.309 56.400 0.067 0.000 0.801 191 E CB 0.032 29.758 29.700 0.044 0.000 0.750 191 E HN 0.434 nan 8.360 nan 0.000 0.452 192 L N 0.281 121.551 121.223 0.078 0.000 2.046 192 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 192 L C 2.466 179.380 176.870 0.073 0.000 1.077 192 L CA 1.352 56.235 54.840 0.072 0.000 0.747 192 L CB -0.415 41.697 42.059 0.088 0.000 0.896 192 L HN 0.242 nan 8.230 nan 0.000 0.432 193 A N 0.098 122.974 122.820 0.093 0.000 1.883 193 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 193 A C 2.135 179.790 177.584 0.117 0.000 1.186 193 A CA 1.782 53.872 52.037 0.088 0.000 0.624 193 A CB -0.834 18.221 19.000 0.091 0.000 0.822 193 A HN 0.484 nan 8.150 nan 0.000 0.444 194 L N -0.955 120.361 121.223 0.155 0.000 2.093 194 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 194 L C 2.557 179.459 176.870 0.053 0.000 1.085 194 L CA 1.177 56.077 54.840 0.101 0.000 0.755 194 L CB -0.452 41.626 42.059 0.031 0.000 0.904 194 L HN 0.265 nan 8.230 nan 0.000 0.435 195 K N -0.195 120.233 120.400 0.046 0.000 2.026 195 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 195 K C 2.113 178.728 176.600 0.026 0.000 1.048 195 K CA 1.716 58.021 56.287 0.030 0.000 0.929 195 K CB -0.823 31.695 32.500 0.030 0.000 0.713 195 K HN 0.293 nan 8.250 nan 0.000 0.439 196 T N 2.858 117.429 114.554 0.028 0.000 2.622 196 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 196 T C 2.140 176.845 174.700 0.009 0.000 1.047 196 T CA 1.222 63.330 62.100 0.014 0.000 1.159 196 T CB -0.408 68.463 68.868 0.005 0.000 0.863 196 T HN 0.080 nan 8.240 nan 0.000 0.422 197 L N 0.914 122.147 121.223 0.016 0.000 2.013 197 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 197 L C 2.928 179.806 176.870 0.012 0.000 1.073 197 L CA 1.375 56.222 54.840 0.012 0.000 0.753 197 L CB -0.811 41.265 42.059 0.029 0.000 0.890 197 L HN 0.297 nan 8.230 nan 0.000 0.432 198 S N -0.456 115.255 115.700 0.018 0.000 2.407 198 S HA -0.221 4.249 4.470 -0.000 0.000 0.235 198 S C 1.862 176.468 174.600 0.009 0.000 1.036 198 S CA 1.589 59.797 58.200 0.014 0.000 1.013 198 S CB -0.059 63.150 63.200 0.015 0.000 0.820 198 S HN 0.378 nan 8.310 nan 0.000 0.476 199 K N 0.284 120.688 120.400 0.007 0.000 2.352 199 K HA 0.075 4.395 4.320 -0.000 0.000 0.194 199 K C 1.123 177.723 176.600 0.001 0.000 1.038 199 K CA 0.713 57.002 56.287 0.004 0.000 1.023 199 K CB 0.377 32.880 32.500 0.005 0.000 0.840 199 K HN 0.548 nan 8.250 nan 0.000 0.519 203 D N 0.968 121.368 120.400 -0.000 0.000 2.325 203 D HA 0.191 4.831 4.640 -0.000 0.000 0.225 203 D C 1.053 177.353 176.300 0.000 0.000 1.096 203 D CA 0.312 54.313 54.000 0.002 0.000 0.844 203 D CB 0.659 41.463 40.800 0.006 0.000 0.925 203 D HN 0.289 nan 8.370 nan 0.000 0.513 204 S N 0.217 115.916 115.700 -0.001 0.000 2.836 204 S HA 0.253 4.723 4.470 -0.000 0.000 0.164 204 S C 0.296 174.896 174.600 -0.000 0.000 0.714 204 S CA -0.239 57.959 58.200 -0.002 0.000 0.906 204 S CB 0.856 64.053 63.200 -0.005 0.000 0.702 204 S HN 0.083 nan 8.310 nan 0.000 0.571 205 L N 2.997 124.229 121.223 0.015 0.000 2.514 205 L HA 0.409 4.749 4.340 -0.000 0.000 0.257 205 L C -0.284 176.605 176.870 0.031 0.000 1.101 205 L CA -0.077 54.773 54.840 0.017 0.000 0.911 205 L CB 0.671 42.739 42.059 0.016 0.000 1.162 205 L HN 0.516 nan 8.230 nan 0.000 0.477 206 T N -1.083 113.491 114.554 0.033 0.000 2.847 206 T HA 0.227 4.577 4.350 -0.000 0.000 0.279 206 T C 1.229 175.978 174.700 0.080 0.000 0.984 206 T CA 0.233 62.383 62.100 0.082 0.000 0.988 206 T CB 0.606 69.517 68.868 0.071 0.000 1.040 206 T HN 0.453 nan 8.240 nan 0.000 0.528 207 Y N 0.661 120.954 120.300 -0.012 0.000 2.293 207 Y HA -0.004 4.546 4.550 -0.000 0.000 0.291 207 Y C 1.787 177.688 175.900 0.003 0.000 1.137 207 Y CA 1.207 59.302 58.100 -0.009 0.000 1.202 207 Y CB -1.096 37.358 38.460 -0.009 0.000 0.990 207 Y HN 0.679 nan 8.280 nan 0.000 0.537 208 D N 0.862 120.676 120.400 -0.977 0.000 2.390 208 D HA -0.123 4.517 4.640 -0.000 0.000 0.235 208 D C 0.871 176.994 176.300 -0.295 0.000 1.040 208 D CA 0.434 53.993 54.000 -0.736 0.000 0.923 208 D CB -0.310 40.051 40.800 -0.733 0.000 0.886 208 D HN 0.524 nan 8.370 nan 0.000 0.532 209 R N -0.456 119.936 120.500 -0.180 0.000 2.600 209 R HA 0.398 4.738 4.340 -0.000 0.000 0.392 209 R C -0.229 176.047 176.300 -0.041 0.000 1.032 209 R CA -0.216 55.830 56.100 -0.090 0.000 1.139 209 R CB 0.955 31.216 30.300 -0.065 0.000 1.400 209 R HN 0.078 nan 8.270 nan 0.000 0.566 210 L N 0.294 121.501 121.223 -0.026 0.000 2.333 210 L HA 0.494 4.834 4.340 -0.000 0.000 0.263 210 L C -0.476 176.424 176.870 0.049 0.000 1.014 210 L CA -0.838 54.021 54.840 0.033 0.000 0.820 210 L CB 2.492 44.595 42.059 0.074 0.000 1.352 210 L HN -0.044 nan 8.230 nan 0.000 0.421 211 E N 1.506 121.747 120.200 0.068 0.000 2.256 211 E HA 0.509 4.859 4.350 -0.000 0.000 0.268 211 E C -1.760 174.889 176.600 0.082 0.000 0.877 211 E CA -0.519 55.908 56.400 0.044 0.000 0.757 211 E CB 3.180 32.857 29.700 -0.038 0.000 1.183 211 E HN 0.212 nan 8.360 nan 0.000 0.418 212 F N 1.153 120.996 119.950 -0.177 0.000 2.578 212 F HA 0.647 5.174 4.527 -0.000 0.000 0.311 212 F C -0.961 174.576 175.800 -0.439 0.000 1.094 212 F CA -0.372 57.388 58.000 -0.399 0.000 0.923 212 F CB 2.014 40.621 39.000 -0.656 0.000 1.230 212 F HN 0.561 nan 8.300 nan 0.000 0.450 213 A N 1.757 124.241 122.820 -0.559 0.000 2.574 213 A HA 0.805 5.125 4.320 -0.000 0.000 0.297 213 A C -1.140 176.291 177.584 -0.256 0.000 1.062 213 A CA -0.400 51.489 52.037 -0.248 0.000 0.686 213 A CB 1.670 20.589 19.000 -0.136 0.000 1.285 213 A HN 0.828 nan 8.150 nan 0.000 0.403 214 T N -1.108 113.445 114.554 -0.001 0.000 2.916 214 T HA 0.724 5.074 4.350 -0.000 0.000 0.305 214 T C -0.921 173.783 174.700 0.006 0.000 1.119 214 T CA -0.382 61.728 62.100 0.017 0.000 1.008 214 T CB 1.067 70.041 68.868 0.177 0.000 1.129 214 T HN 0.562 nan 8.240 nan 0.000 0.480 215 I N 2.849 123.429 120.570 0.016 0.000 2.405 215 I HA 0.449 4.619 4.170 -0.000 0.000 0.280 215 I C 0.623 176.813 176.117 0.122 0.000 1.027 215 I CA -0.745 60.602 61.300 0.079 0.000 1.161 215 I CB 1.085 39.188 38.000 0.172 0.000 1.300 215 I HN 0.542 nan 8.210 nan 0.000 0.463 216 R N 3.106 123.679 120.500 0.122 0.000 3.310 216 R HA 0.759 5.099 4.340 -0.000 0.000 0.214 216 R C 0.661 177.080 176.300 0.198 0.000 1.680 216 R CA -0.352 55.837 56.100 0.148 0.000 0.927 216 R CB 0.567 30.932 30.300 0.107 0.000 2.186 216 R HN 0.557 nan 8.270 nan 0.000 0.538 217 A N 0.026 122.870 122.820 0.040 0.000 1.971 217 A HA 0.084 4.404 4.320 -0.000 0.000 0.200 217 A C 1.039 178.632 177.584 0.015 0.000 1.658 217 A CA 0.168 52.222 52.037 0.029 0.000 0.962 217 A CB -0.288 18.730 19.000 0.030 0.000 1.053 217 A HN 0.686 nan 8.150 nan 0.000 0.533 218 N N 0.495 119.201 118.700 0.009 0.000 2.509 218 N HA 0.081 4.821 4.740 -0.000 0.000 0.239 218 N C 0.586 176.089 175.510 -0.012 0.000 1.215 218 N CA 0.664 53.712 53.050 -0.002 0.000 0.882 218 N CB -0.122 38.362 38.487 -0.005 0.000 1.189 218 N HN 0.566 nan 8.380 nan 0.000 0.490 219 E N 0.023 120.204 120.200 -0.031 0.000 3.213 219 E HA -0.362 3.988 4.350 -0.000 0.000 0.374 219 E C -1.026 175.535 176.600 -0.066 0.000 1.500 219 E CA 1.758 58.130 56.400 -0.048 0.000 1.497 219 E CB -0.624 29.067 29.700 -0.015 0.000 1.692 219 E HN 0.407 nan 8.360 nan 0.000 0.494 220 Y N 0.397 120.705 120.300 0.013 0.000 2.365 220 Y HA 0.209 4.759 4.550 -0.000 0.000 0.324 220 Y C -1.561 174.384 175.900 0.076 0.000 1.330 220 Y CA -0.735 57.389 58.100 0.040 0.000 1.271 220 Y CB 0.656 39.135 38.460 0.032 0.000 1.306 220 Y HN 0.375 nan 8.280 nan 0.000 0.451 221 Q N 5.829 125.466 119.800 -0.272 0.000 2.256 221 Q HA 0.407 4.747 4.340 -0.000 0.000 0.257 221 Q C -1.283 174.298 176.000 -0.699 0.000 0.936 221 Q CA -0.943 54.665 55.803 -0.325 0.000 0.903 221 Q CB 2.331 31.021 28.738 -0.080 0.000 1.263 221 Q HN 0.436 nan 8.270 nan 0.000 0.440 222 K N 3.633 123.785 120.400 -0.413 0.000 2.579 222 K HA 0.329 4.649 4.320 -0.000 0.000 0.250 222 K C -1.095 175.581 176.600 0.127 0.000 0.952 222 K CA -0.475 55.656 56.287 -0.260 0.000 0.857 222 K CB 0.889 33.238 32.500 -0.250 0.000 1.123 222 K HN 0.583 nan 8.250 nan 0.000 0.433 223 I N 6.291 126.930 120.570 0.115 0.000 2.281 223 I HA 0.157 4.327 4.170 -0.000 0.000 0.293 223 I C 0.160 176.468 176.117 0.319 0.000 1.085 223 I CA -0.382 61.029 61.300 0.186 0.000 1.257 223 I CB -0.166 37.879 38.000 0.074 0.000 1.430 223 I HN 0.538 nan 8.210 nan 0.000 0.489 224 F N 5.523 125.510 119.950 0.060 0.000 2.602 224 F HA 0.001 4.528 4.527 -0.000 0.000 0.367 224 F C 1.249 177.086 175.800 0.063 0.000 1.126 224 F CA -0.129 57.917 58.000 0.077 0.000 1.321 224 F CB 0.593 39.669 39.000 0.127 0.000 1.094 224 F HN 0.368 nan 8.300 nan 0.000 0.594 225 K N 4.243 124.762 120.400 0.198 0.000 2.087 225 K HA 0.191 4.511 4.320 -0.000 0.000 0.255 225 K C -1.805 174.891 176.600 0.160 0.000 0.988 225 K CA -1.569 54.799 56.287 0.135 0.000 0.915 225 K CB 0.714 33.258 32.500 0.073 0.000 1.043 225 K HN 0.189 nan 8.250 nan 0.000 0.457 226 P HA -0.302 nan 4.420 nan 0.000 0.219 226 P C 1.293 178.725 177.300 0.219 0.000 1.161 226 P CA 1.524 64.780 63.100 0.260 0.000 0.909 226 P CB 0.241 32.102 31.700 0.267 0.000 0.793 227 Q N 0.182 120.035 119.800 0.089 0.000 2.096 227 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 227 Q C 1.988 177.974 176.000 -0.022 0.000 0.982 227 Q CA 1.912 57.699 55.803 -0.026 0.000 0.850 227 Q CB -0.892 27.829 28.738 -0.029 0.000 0.901 227 Q HN 0.351 nan 8.270 nan 0.000 0.422 228 E N -0.360 119.851 120.200 0.018 0.000 2.118 228 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 228 E C 2.034 178.688 176.600 0.089 0.000 0.992 228 E CA 1.324 57.725 56.400 0.002 0.000 0.804 228 E CB -0.227 29.430 29.700 -0.070 0.000 0.741 228 E HN 0.453 nan 8.360 nan 0.000 0.458 229 I N 1.142 121.807 120.570 0.158 0.000 2.315 229 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 229 I C 2.617 178.757 176.117 0.038 0.000 1.117 229 I CA 0.936 62.305 61.300 0.116 0.000 1.404 229 I CB -0.192 37.906 38.000 0.163 0.000 1.071 229 I HN 0.026 nan 8.210 nan 0.000 0.419 230 K N 1.038 121.440 120.400 0.003 0.000 2.057 230 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 230 K C 1.596 178.130 176.600 -0.111 0.000 1.050 230 K CA 1.685 57.885 56.287 -0.146 0.000 0.935 230 K CB 0.031 32.238 32.500 -0.488 0.000 0.715 230 K HN 0.202 nan 8.250 nan 0.000 0.439 231 D N 1.136 121.484 120.400 -0.087 0.000 2.095 231 D HA -0.232 4.408 4.640 -0.000 0.000 0.192 231 D C 1.869 178.137 176.300 -0.054 0.000 0.990 231 D CA 1.388 55.346 54.000 -0.069 0.000 0.836 231 D CB -0.507 40.258 40.800 -0.059 0.000 0.979 231 D HN 0.292 nan 8.370 nan 0.000 0.447 232 I N 0.346 120.891 120.570 -0.042 0.000 2.381 232 I HA -0.282 3.888 4.170 -0.000 0.000 0.255 232 I C 2.013 178.082 176.117 -0.081 0.000 1.140 232 I CA 0.920 62.189 61.300 -0.051 0.000 1.404 232 I CB 0.097 38.068 38.000 -0.048 0.000 1.075 232 I HN -0.050 nan 8.210 nan 0.000 0.433 233 L N 0.043 121.216 121.223 -0.084 0.000 2.156 233 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 233 L C 2.236 179.080 176.870 -0.044 0.000 1.095 233 L CA 1.443 56.242 54.840 -0.069 0.000 0.770 233 L CB -0.423 41.613 42.059 -0.037 0.000 0.914 233 L HN 0.093 nan 8.230 nan 0.000 0.439 234 V N -0.698 119.189 119.914 -0.045 0.000 2.323 234 V HA -0.193 3.927 4.120 -0.000 0.000 0.244 234 V C 2.559 178.635 176.094 -0.029 0.000 1.041 234 V CA 1.240 63.519 62.300 -0.036 0.000 1.025 234 V CB -0.630 31.166 31.823 -0.045 0.000 0.656 234 V HN 0.345 nan 8.190 nan 0.000 0.451 235 K N 1.128 121.510 120.400 -0.030 0.000 1.985 235 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 235 K C 2.187 178.777 176.600 -0.017 0.000 1.047 235 K CA 2.088 58.362 56.287 -0.021 0.000 0.932 235 K CB -1.773 30.716 32.500 -0.019 0.000 0.716 235 K HN 0.665 nan 8.250 nan 0.000 0.439 236 T N -1.443 113.099 114.554 -0.021 0.000 3.118 236 T HA 0.031 4.381 4.350 -0.000 0.000 0.269 236 T C 1.244 175.938 174.700 -0.010 0.000 1.166 236 T CA 1.011 63.103 62.100 -0.014 0.000 1.073 236 T CB -0.638 68.217 68.868 -0.021 0.000 0.884 236 T HN 0.471 nan 8.240 nan 0.000 0.550 237 G N 0.578 109.370 108.800 -0.013 0.000 2.149 237 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.235 237 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.235 237 G C 0.317 175.212 174.900 -0.007 0.000 1.018 237 G CA 0.081 45.176 45.100 -0.009 0.000 0.728 237 G HN 0.553 nan 8.290 nan 0.000 0.508 238 I N 0.777 121.341 120.570 -0.010 0.000 4.070 238 I HA 0.230 4.400 4.170 -0.000 0.000 0.328 238 I C 1.546 177.662 176.117 -0.003 0.000 1.298 238 I CA 1.237 62.534 61.300 -0.004 0.000 1.173 238 I CB 0.023 38.020 38.000 -0.005 0.000 1.051 238 I HN 0.354 nan 8.210 nan 0.000 0.409 239 T N 0.000 114.548 114.554 -0.009 0.000 3.816 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 239 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 239 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658