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 1jvt_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 1.141 121.354 120.200 0.021 0.000 2.290 2 E HA 0.505 4.853 4.350 -0.004 0.000 0.274 2 E C -0.176 176.444 176.600 0.033 0.000 0.889 2 E CA -0.311 56.105 56.400 0.026 0.000 0.760 2 E CB 1.762 31.477 29.700 0.025 0.000 1.206 2 E HN 0.951 nan 8.360 nan 0.000 0.419 3 T N 1.031 115.606 114.554 0.036 0.000 2.898 3 T HA 0.325 4.673 4.350 -0.004 0.000 0.301 3 T C 1.369 176.102 174.700 0.055 0.000 1.049 3 T CA 0.104 62.228 62.100 0.040 0.000 1.095 3 T CB 1.538 70.428 68.868 0.036 0.000 0.976 3 T HN 0.534 nan 8.240 nan 0.000 0.539 4 A N 2.521 125.374 122.820 0.055 0.000 1.903 4 A HA -0.008 4.310 4.320 -0.004 0.000 0.219 4 A C 2.687 180.339 177.584 0.113 0.000 1.191 4 A CA 2.381 54.464 52.037 0.076 0.000 0.638 4 A CB -1.607 17.423 19.000 0.050 0.000 0.823 4 A HN 1.358 nan 8.150 nan 0.000 0.451 5 A N -0.569 122.300 122.820 0.081 0.000 1.902 5 A HA 0.195 4.513 4.320 -0.004 0.000 0.217 5 A C 2.496 180.173 177.584 0.155 0.000 1.181 5 A CA 2.097 54.192 52.037 0.097 0.000 0.623 5 A CB -0.962 18.063 19.000 0.042 0.000 0.818 5 A HN 1.151 nan 8.150 nan 0.000 0.443 6 A N -0.426 122.458 122.820 0.107 0.000 1.969 6 A HA -0.099 4.219 4.320 -0.004 0.000 0.218 6 A C 2.100 179.740 177.584 0.093 0.000 1.169 6 A CA 1.814 53.906 52.037 0.093 0.000 0.635 6 A CB -0.374 18.662 19.000 0.059 0.000 0.810 6 A HN 0.547 nan 8.150 nan 0.000 0.445 7 K N -1.443 119.017 120.400 0.102 0.000 2.097 7 K HA -0.114 4.204 4.320 -0.004 0.000 0.205 7 K C 1.731 178.388 176.600 0.096 0.000 1.050 7 K CA 1.393 57.726 56.287 0.077 0.000 0.938 7 K CB -0.291 32.258 32.500 0.083 0.000 0.718 7 K HN 0.419 nan 8.250 nan 0.000 0.442 8 F N 2.188 122.174 119.950 0.061 0.000 2.146 8 F HA -0.124 4.401 4.527 -0.003 0.000 0.298 8 F C 1.704 177.563 175.800 0.098 0.000 1.096 8 F CA 1.639 59.718 58.000 0.132 0.000 1.275 8 F CB 0.056 39.134 39.000 0.130 0.000 1.008 8 F HN 0.097 nan 8.300 nan 0.000 0.480 9 E N -0.009 120.293 120.200 0.171 0.000 2.110 9 E HA -0.255 4.093 4.350 -0.004 0.000 0.193 9 E C 2.262 178.834 176.600 -0.047 0.000 0.988 9 E CA 1.184 57.627 56.400 0.072 0.000 0.804 9 E CB -0.309 29.472 29.700 0.135 0.000 0.745 9 E HN 0.416 nan 8.360 nan 0.000 0.458 10 R N 1.103 121.574 120.500 -0.048 0.000 2.075 10 R HA -0.165 4.173 4.340 -0.004 0.000 0.232 10 R C 1.985 178.178 176.300 -0.178 0.000 1.126 10 R CA 1.618 57.674 56.100 -0.072 0.000 0.963 10 R CB 0.090 30.360 30.300 -0.049 0.000 0.858 10 R HN 0.189 nan 8.270 nan 0.000 0.435 11 Q N -1.642 117.928 119.800 -0.384 0.000 2.398 11 Q HA -0.008 4.330 4.340 -0.004 0.000 0.204 11 Q C 0.933 176.159 176.000 -1.290 0.000 0.932 11 Q CA 0.606 55.956 55.803 -0.754 0.000 0.916 11 Q CB 0.606 28.824 28.738 -0.867 0.000 1.024 11 Q HN 0.552 nan 8.270 nan 0.000 0.504 12 H N -1.575 117.075 119.070 -0.701 0.000 3.255 12 H HA 0.245 4.799 4.556 -0.003 0.000 0.256 12 H C 0.108 175.200 175.328 -0.394 0.000 1.049 12 H CA 0.039 55.594 56.048 -0.821 0.000 1.202 12 H CB 0.901 29.966 29.762 -1.162 0.000 1.497 12 H HN 0.103 nan 8.280 nan 0.000 0.503 13 M N 1.721 121.259 119.600 -0.103 0.000 2.113 13 M HA 0.192 4.670 4.480 -0.004 0.000 0.352 13 M C -0.512 175.884 176.300 0.159 0.000 1.170 13 M CA -0.192 55.141 55.300 0.055 0.000 1.053 13 M CB 1.130 33.773 32.600 0.071 0.000 1.601 13 M HN 0.001 nan 8.290 nan 0.000 0.459 14 D N 1.259 121.757 120.400 0.163 0.000 2.429 14 D HA 0.326 4.964 4.640 -0.004 0.000 0.255 14 D C 0.146 176.586 176.300 0.232 0.000 1.257 14 D CA -0.055 54.055 54.000 0.184 0.000 0.890 14 D CB 0.841 41.763 40.800 0.203 0.000 1.267 14 D HN 0.418 nan 8.370 nan 0.000 0.521 15 S N -0.111 115.681 115.700 0.154 0.000 2.461 15 S HA -0.077 4.391 4.470 -0.004 0.000 0.228 15 S C 1.824 176.487 174.600 0.104 0.000 1.005 15 S CA 0.361 58.642 58.200 0.135 0.000 0.942 15 S CB 0.145 63.404 63.200 0.097 0.000 0.776 15 S HN 0.448 nan 8.310 nan 0.000 0.514 16 S N 1.501 117.253 115.700 0.087 0.000 2.465 16 S HA -0.051 4.417 4.470 -0.004 0.000 0.241 16 S C 1.095 175.706 174.600 0.019 0.000 1.000 16 S CA 1.038 59.266 58.200 0.047 0.000 0.964 16 S CB -0.441 62.781 63.200 0.037 0.000 0.763 16 S HN 0.784 nan 8.310 nan 0.000 0.512 17 T N -1.014 113.551 114.554 0.018 0.000 2.876 17 T HA 0.507 4.855 4.350 -0.004 0.000 0.289 17 T C 0.791 175.338 174.700 -0.255 0.000 1.014 17 T CA -0.349 61.666 62.100 -0.141 0.000 0.986 17 T CB 2.061 70.778 68.868 -0.251 0.000 1.021 17 T HN 0.012 nan 8.240 nan 0.000 0.458 18 S N 1.391 116.935 115.700 -0.261 0.000 2.470 18 S HA 0.541 5.009 4.470 -0.004 0.000 0.225 18 S C 0.945 175.320 174.600 -0.374 0.000 1.006 18 S CA 0.071 58.149 58.200 -0.203 0.000 0.934 18 S CB -0.273 62.866 63.200 -0.103 0.000 0.778 18 S HN 1.339 nan 8.310 nan 0.000 0.517 19 A N 0.612 123.051 122.820 -0.636 0.000 2.535 19 A HA 0.854 5.172 4.320 -0.004 0.000 0.296 19 A C -1.075 176.047 177.584 -0.770 0.000 1.248 19 A CA -0.513 51.174 52.037 -0.583 0.000 0.686 19 A CB 0.221 19.068 19.000 -0.256 0.000 1.315 19 A HN 0.752 nan 8.150 nan 0.000 0.460 20 A N 0.762 123.296 122.820 -0.476 0.000 2.376 20 A HA 0.509 4.826 4.320 -0.004 0.000 0.298 20 A C 1.284 178.634 177.584 -0.390 0.000 1.271 20 A CA 0.365 52.030 52.037 -0.621 0.000 0.926 20 A CB -0.758 18.036 19.000 -0.343 0.000 1.141 20 A HN 1.739 nan 8.150 nan 0.000 0.539 21 S N 2.589 118.063 115.700 -0.377 0.000 2.380 21 S HA -0.161 4.307 4.470 -0.004 0.000 0.229 21 S C 1.074 175.635 174.600 -0.065 0.000 1.050 21 S CA 1.570 59.684 58.200 -0.143 0.000 1.100 21 S CB -0.792 62.388 63.200 -0.033 0.000 0.984 21 S HN 1.797 nan 8.310 nan 0.000 0.434 22 S N -0.583 115.113 115.700 -0.007 0.000 2.724 22 S HA 0.507 4.975 4.470 -0.004 0.000 0.278 22 S C 0.803 175.436 174.600 0.055 0.000 1.190 22 S CA -0.185 58.024 58.200 0.015 0.000 0.860 22 S CB 0.883 64.094 63.200 0.018 0.000 1.206 22 S HN 0.406 nan 8.310 nan 0.000 0.507 23 S N 1.028 116.757 115.700 0.047 0.000 2.419 23 S HA -0.128 4.340 4.470 -0.004 0.000 0.233 23 S C 1.400 176.049 174.600 0.082 0.000 1.016 23 S CA 1.322 59.559 58.200 0.062 0.000 0.974 23 S CB -0.889 62.336 63.200 0.041 0.000 0.786 23 S HN 0.621 nan 8.310 nan 0.000 0.492 24 N N 0.853 119.596 118.700 0.071 0.000 2.309 24 N HA -0.053 4.685 4.740 -0.004 0.000 0.182 24 N C 1.269 176.817 175.510 0.063 0.000 1.018 24 N CA 0.865 53.948 53.050 0.056 0.000 0.876 24 N CB -0.624 37.883 38.487 0.034 0.000 0.972 24 N HN 0.571 nan 8.380 nan 0.000 0.434 25 Y N 1.296 121.572 120.300 -0.039 0.000 2.029 25 Y HA -0.400 4.148 4.550 -0.004 0.000 0.269 25 Y C 2.580 178.417 175.900 -0.106 0.000 1.201 25 Y CA 1.949 60.001 58.100 -0.080 0.000 1.115 25 Y CB -0.770 37.647 38.460 -0.072 0.000 0.945 25 Y HN 0.113 nan 8.280 nan 0.000 0.497 26 c N 0.636 119.244 118.600 0.013 0.000 2.429 26 c HA -0.198 4.370 4.570 -0.004 0.000 0.277 26 c C 2.501 176.498 174.090 -0.156 0.000 1.262 26 c CA 1.270 57.538 56.329 -0.101 0.000 1.733 26 c CB -1.426 41.148 42.510 0.106 0.000 2.010 26 c HN 0.653 nan 8.230 nan 0.000 0.483 27 N N 0.804 119.506 118.700 0.003 0.000 2.149 27 N HA -0.147 4.591 4.740 -0.004 0.000 0.188 27 N C 1.756 177.225 175.510 -0.068 0.000 1.019 27 N CA 1.407 54.487 53.050 0.051 0.000 0.857 27 N CB -0.483 38.041 38.487 0.061 0.000 0.997 27 N HN 0.688 nan 8.380 nan 0.000 0.426 28 Q N -0.422 119.288 119.800 -0.150 0.000 2.062 28 Q HA 0.121 4.459 4.340 -0.004 0.000 0.196 28 Q C 1.967 177.794 176.000 -0.290 0.000 0.967 28 Q CA 0.759 56.448 55.803 -0.189 0.000 0.832 28 Q CB -0.000 28.633 28.738 -0.175 0.000 0.899 28 Q HN 0.214 nan 8.270 nan 0.000 0.442 29 M N 0.008 119.304 119.600 -0.507 0.000 2.086 29 M HA -0.103 4.375 4.480 -0.004 0.000 0.261 29 M C 2.109 178.221 176.300 -0.313 0.000 1.067 29 M CA 1.408 56.324 55.300 -0.639 0.000 1.116 29 M CB -0.673 31.100 32.600 -1.378 0.000 1.348 29 M HN 0.307 nan 8.290 nan 0.000 0.407 30 M N -0.206 119.233 119.600 -0.267 0.000 2.108 30 M HA -0.208 4.270 4.480 -0.004 0.000 0.261 30 M C 2.102 178.331 176.300 -0.117 0.000 1.066 30 M CA 1.640 56.815 55.300 -0.208 0.000 1.107 30 M CB -1.323 30.958 32.600 -0.532 0.000 1.356 30 M HN 0.259 nan 8.290 nan 0.000 0.406 31 K N -0.144 120.192 120.400 -0.106 0.000 2.001 31 K HA -0.077 4.241 4.320 -0.004 0.000 0.208 31 K C 2.121 178.681 176.600 -0.068 0.000 1.048 31 K CA 1.612 57.861 56.287 -0.062 0.000 0.932 31 K CB 0.122 32.591 32.500 -0.053 0.000 0.715 31 K HN 0.162 nan 8.250 nan 0.000 0.437 32 S N 0.927 116.567 115.700 -0.100 0.000 2.365 32 S HA -0.120 4.347 4.470 -0.004 0.000 0.225 32 S C 1.612 176.174 174.600 -0.063 0.000 1.039 32 S CA 1.225 59.371 58.200 -0.091 0.000 1.033 32 S CB -0.226 62.892 63.200 -0.137 0.000 0.887 32 S HN 0.283 nan 8.310 nan 0.000 0.447 33 R N 1.478 121.946 120.500 -0.054 0.000 2.313 33 R HA 0.209 4.546 4.340 -0.004 0.000 0.199 33 R C 0.116 176.394 176.300 -0.036 0.000 0.958 33 R CA -0.048 56.037 56.100 -0.025 0.000 1.047 33 R CB -1.039 29.283 30.300 0.036 0.000 0.955 33 R HN 0.382 nan 8.270 nan 0.000 0.481 34 N N 0.461 119.141 118.700 -0.033 0.000 2.776 34 N HA -0.171 4.567 4.740 -0.004 0.000 0.249 34 N C 0.353 175.852 175.510 -0.017 0.000 1.111 34 N CA 0.525 53.564 53.050 -0.019 0.000 0.711 34 N CB -1.262 37.217 38.487 -0.013 0.000 1.065 34 N HN 0.284 nan 8.380 nan 0.000 0.556 35 L N -0.441 120.762 121.223 -0.034 0.000 2.558 35 L HA 0.055 4.393 4.340 -0.004 0.000 0.225 35 L C 1.466 178.353 176.870 0.028 0.000 1.128 35 L CA 1.349 56.165 54.840 -0.041 0.000 0.868 35 L CB -0.057 41.932 42.059 -0.116 0.000 1.006 35 L HN 0.239 nan 8.230 nan 0.000 0.454 36 T N -4.637 109.951 114.554 0.057 0.000 3.308 36 T HA 0.132 4.480 4.350 -0.004 0.000 0.270 36 T C 1.008 175.793 174.700 0.142 0.000 0.992 36 T CA -0.491 61.691 62.100 0.137 0.000 0.931 36 T CB 0.495 69.451 68.868 0.148 0.000 1.142 36 T HN 0.088 nan 8.240 nan 0.000 0.525 37 K N 0.862 121.340 120.400 0.130 0.000 2.128 37 K HA 0.042 4.360 4.320 -0.004 0.000 0.202 37 K C 0.547 177.282 176.600 0.225 0.000 1.050 37 K CA 0.946 57.313 56.287 0.134 0.000 0.966 37 K CB 0.283 32.824 32.500 0.068 0.000 0.759 37 K HN 0.154 nan 8.250 nan 0.000 0.454 38 D N 0.232 120.738 120.400 0.177 0.000 2.433 38 D HA 0.082 4.720 4.640 -0.004 0.000 0.211 38 D C -0.237 176.014 176.300 -0.081 0.000 1.114 38 D CA 0.119 54.171 54.000 0.087 0.000 0.837 38 D CB 0.672 41.485 40.800 0.023 0.000 0.984 38 D HN 0.291 nan 8.370 nan 0.000 0.505 39 R N -1.995 118.548 120.500 0.073 0.000 3.110 39 R HA 0.294 4.632 4.340 -0.004 0.000 0.287 39 R C -1.522 174.929 176.300 0.252 0.000 0.969 39 R CA -0.785 55.273 56.100 -0.070 0.000 0.828 39 R CB -0.197 30.029 30.300 -0.122 0.000 1.354 39 R HN -0.137 nan 8.270 nan 0.000 0.524 40 c N 1.592 120.342 118.600 0.250 0.000 2.281 40 c HA 0.322 4.890 4.570 -0.004 0.000 0.336 40 c C 0.550 174.759 174.090 0.198 0.000 1.217 40 c CA -0.411 56.073 56.329 0.259 0.000 1.730 40 c CB -0.043 42.573 42.510 0.176 0.000 2.338 40 c HN 0.659 nan 8.230 nan 0.000 0.521 41 K N 4.783 125.307 120.400 0.206 0.000 2.436 41 K HA 0.040 4.358 4.320 -0.004 0.000 0.282 41 K C -1.497 175.231 176.600 0.213 0.000 1.044 41 K CA -0.646 55.723 56.287 0.137 0.000 1.028 41 K CB 0.690 33.225 32.500 0.058 0.000 0.919 41 K HN 0.344 nan 8.250 nan 0.000 0.474 42 P HA -0.228 nan 4.420 nan 0.000 0.215 42 P C -0.140 177.266 177.300 0.176 0.000 1.163 42 P CA 1.094 64.269 63.100 0.125 0.000 0.894 42 P CB 0.024 31.768 31.700 0.073 0.000 0.791 43 V N -4.760 115.231 119.914 0.127 0.000 3.049 43 V HA 0.805 4.923 4.120 -0.004 0.000 0.309 43 V C -1.323 174.773 176.094 0.004 0.000 1.148 43 V CA -1.082 61.276 62.300 0.097 0.000 0.990 43 V CB 2.203 34.066 31.823 0.067 0.000 1.039 43 V HN -0.026 nan 8.190 nan 0.000 0.430 44 N N 0.664 119.324 118.700 -0.065 0.000 2.446 44 N HA 0.674 5.411 4.740 -0.004 0.000 0.272 44 N C -1.294 174.049 175.510 -0.278 0.000 1.127 44 N CA -0.135 52.777 53.050 -0.230 0.000 0.896 44 N CB 2.726 40.987 38.487 -0.378 0.000 1.658 44 N HN 0.971 nan 8.380 nan 0.000 0.483 45 T N 2.257 116.537 114.554 -0.458 0.000 2.829 45 T HA 0.555 4.903 4.350 -0.004 0.000 0.280 45 T C -1.095 173.241 174.700 -0.607 0.000 0.999 45 T CA -0.151 61.648 62.100 -0.502 0.000 0.983 45 T CB 0.260 68.610 68.868 -0.864 0.000 0.968 45 T HN 0.252 nan 8.240 nan 0.000 0.446 46 F N 1.635 121.416 119.950 -0.282 0.000 2.469 46 F HA 0.568 5.093 4.527 -0.004 0.000 0.332 46 F C -0.027 175.530 175.800 -0.404 0.000 1.103 46 F CA -0.948 56.881 58.000 -0.286 0.000 0.979 46 F CB 1.601 40.517 39.000 -0.139 0.000 1.137 46 F HN 0.173 nan 8.300 nan 0.000 0.463 47 V N 3.630 123.453 119.914 -0.152 0.000 2.370 47 V HA 0.215 4.333 4.120 -0.004 0.000 0.279 47 V C -0.191 175.814 176.094 -0.149 0.000 1.029 47 V CA -0.805 61.424 62.300 -0.118 0.000 0.870 47 V CB 0.826 32.698 31.823 0.081 0.000 0.984 47 V HN 0.616 nan 8.190 nan 0.000 0.451 48 H N 4.282 123.405 119.070 0.088 0.000 2.588 48 H HA 0.505 5.059 4.556 -0.004 0.000 0.223 48 H C -0.177 175.184 175.328 0.054 0.000 1.804 48 H CA -0.196 55.886 56.048 0.057 0.000 1.269 48 H CB 0.279 30.045 29.762 0.007 0.000 1.670 48 H HN 0.621 nan 8.280 nan 0.000 0.539 49 E N 0.702 120.988 120.200 0.143 0.000 2.433 49 E HA 0.221 4.569 4.350 -0.004 0.000 0.273 49 E C -0.029 176.633 176.600 0.104 0.000 0.950 49 E CA -0.753 55.715 56.400 0.113 0.000 0.796 49 E CB 2.086 31.847 29.700 0.102 0.000 1.330 49 E HN 0.392 nan 8.360 nan 0.000 0.455 50 S N 0.070 115.821 115.700 0.085 0.000 2.589 50 S HA 0.058 4.526 4.470 -0.004 0.000 0.265 50 S C 1.135 175.788 174.600 0.088 0.000 1.342 50 S CA -0.482 57.765 58.200 0.078 0.000 1.005 50 S CB 0.617 63.853 63.200 0.061 0.000 0.909 50 S HN 0.520 nan 8.310 nan 0.000 0.555 51 L N 1.792 123.067 121.223 0.087 0.000 2.093 51 L HA 0.135 4.473 4.340 -0.004 0.000 0.208 51 L C 2.533 179.448 176.870 0.075 0.000 1.085 51 L CA 2.174 57.072 54.840 0.098 0.000 0.755 51 L CB -1.548 40.566 42.059 0.092 0.000 0.904 51 L HN 0.936 nan 8.230 nan 0.000 0.435 52 A N -0.787 122.068 122.820 0.058 0.000 1.933 52 A HA -0.216 4.102 4.320 -0.004 0.000 0.218 52 A C 1.972 179.582 177.584 0.042 0.000 1.175 52 A CA 1.899 53.962 52.037 0.043 0.000 0.628 52 A CB -0.768 18.254 19.000 0.037 0.000 0.814 52 A HN 0.506 nan 8.150 nan 0.000 0.444 53 D N -0.450 119.982 120.400 0.054 0.000 2.117 53 D HA -0.078 4.560 4.640 -0.004 0.000 0.198 53 D C 2.049 178.381 176.300 0.055 0.000 0.982 53 D CA 1.329 55.362 54.000 0.055 0.000 0.828 53 D CB -0.307 40.531 40.800 0.062 0.000 0.967 53 D HN 0.213 nan 8.370 nan 0.000 0.464 54 V N 0.688 120.647 119.914 0.075 0.000 2.358 54 V HA -0.226 3.892 4.120 -0.004 0.000 0.246 54 V C 2.349 178.452 176.094 0.016 0.000 1.047 54 V CA 1.495 63.846 62.300 0.084 0.000 1.035 54 V CB -0.512 31.419 31.823 0.179 0.000 0.658 54 V HN 0.196 nan 8.190 nan 0.000 0.452 55 Q N -0.022 119.781 119.800 0.006 0.000 2.170 55 Q HA -0.113 4.225 4.340 -0.004 0.000 0.203 55 Q C 2.321 178.286 176.000 -0.058 0.000 0.976 55 Q CA 1.546 57.320 55.803 -0.048 0.000 0.858 55 Q CB -0.391 28.332 28.738 -0.024 0.000 0.907 55 Q HN 0.670 nan 8.270 nan 0.000 0.433 56 A N 0.292 123.098 122.820 -0.022 0.000 2.121 56 A HA -0.085 4.232 4.320 -0.004 0.000 0.218 56 A C 2.161 179.720 177.584 -0.042 0.000 1.154 56 A CA 0.739 52.765 52.037 -0.017 0.000 0.679 56 A CB -0.354 18.657 19.000 0.018 0.000 0.795 56 A HN 0.206 nan 8.150 nan 0.000 0.458 57 V N -0.963 118.917 119.914 -0.057 0.000 2.720 57 V HA -0.298 3.820 4.120 -0.004 0.000 0.256 57 V C 2.259 178.261 176.094 -0.153 0.000 1.082 57 V CA 1.812 64.066 62.300 -0.078 0.000 1.101 57 V CB -1.072 30.715 31.823 -0.060 0.000 0.693 57 V HN 0.728 nan 8.190 nan 0.000 0.479 58 c N 0.592 119.043 118.600 -0.249 0.000 2.491 58 c HA -0.013 4.555 4.570 -0.004 0.000 0.277 58 c C 2.520 176.257 174.090 -0.588 0.000 1.455 58 c CA 0.980 56.985 56.329 -0.541 0.000 1.758 58 c CB -1.440 40.850 42.510 -0.365 0.000 1.745 58 c HN 0.733 nan 8.230 nan 0.000 0.558 59 S N -1.376 114.172 115.700 -0.253 0.000 2.578 59 S HA 0.182 4.650 4.470 -0.004 0.000 0.231 59 S C 0.498 175.094 174.600 -0.006 0.000 0.994 59 S CA -0.308 57.814 58.200 -0.130 0.000 0.956 59 S CB 0.011 63.187 63.200 -0.040 0.000 0.870 59 S HN 0.693 nan 8.310 nan 0.000 0.494 60 Q N 1.541 121.318 119.800 -0.038 0.000 2.997 60 Q HA 0.337 4.675 4.340 -0.004 0.000 0.214 60 Q C -0.097 175.893 176.000 -0.017 0.000 1.153 60 Q CA -0.550 55.214 55.803 -0.065 0.000 0.478 60 Q CB 0.162 28.676 28.738 -0.373 0.000 5.352 60 Q HN 0.230 nan 8.270 nan 0.000 0.337 61 K N 2.458 122.644 120.400 -0.356 0.000 2.338 61 K HA 0.024 4.342 4.320 -0.004 0.000 0.290 61 K C -0.663 175.932 176.600 -0.008 0.000 1.069 61 K CA 0.075 56.300 56.287 -0.103 0.000 0.941 61 K CB -0.034 32.333 32.500 -0.223 0.000 1.023 61 K HN 0.418 nan 8.250 nan 0.000 0.477 62 N N 3.872 122.595 118.700 0.037 0.000 2.475 62 N HA 0.084 4.822 4.740 -0.004 0.000 0.267 62 N C -0.635 174.753 175.510 -0.204 0.000 1.169 62 N CA -0.370 52.548 53.050 -0.221 0.000 0.947 62 N CB 0.698 39.125 38.487 -0.100 0.000 1.061 62 N HN 0.328 nan 8.380 nan 0.000 0.466 63 V N 0.321 120.062 119.914 -0.288 0.000 3.160 63 V HA 0.790 4.908 4.120 -0.004 0.000 0.310 63 V C -0.166 175.816 176.094 -0.187 0.000 1.181 63 V CA -1.255 60.936 62.300 -0.182 0.000 1.047 63 V CB 0.957 32.692 31.823 -0.147 0.000 1.068 63 V HN 0.690 nan 8.190 nan 0.000 0.441 64 A N 0.617 123.364 122.820 -0.121 0.000 2.440 64 A HA 0.562 4.879 4.320 -0.004 0.000 0.251 64 A C 0.402 177.932 177.584 -0.090 0.000 1.089 64 A CA -0.067 51.910 52.037 -0.099 0.000 0.779 64 A CB -0.224 18.737 19.000 -0.064 0.000 1.022 64 A HN 1.162 nan 8.150 nan 0.000 0.492 65 c N 1.613 120.165 118.600 -0.079 0.000 2.500 65 c HA 0.228 4.796 4.570 -0.004 0.000 0.367 65 c C 2.027 176.103 174.090 -0.024 0.000 1.283 65 c CA -0.537 55.765 56.329 -0.045 0.000 2.456 65 c CB 0.498 42.984 42.510 -0.040 0.000 2.457 65 c HN 1.041 nan 8.230 nan 0.000 0.632 66 K N 1.602 122.007 120.400 0.007 0.000 2.152 66 K HA -0.166 4.152 4.320 -0.004 0.000 0.206 66 K C 1.391 177.991 176.600 0.000 0.000 1.048 66 K CA 1.789 58.083 56.287 0.012 0.000 0.933 66 K CB -0.169 32.356 32.500 0.041 0.000 0.721 66 K HN 0.752 nan 8.250 nan 0.000 0.447 67 N N -0.295 118.398 118.700 -0.012 0.000 2.449 67 N HA -0.011 4.727 4.740 -0.004 0.000 0.191 67 N C 0.945 176.437 175.510 -0.030 0.000 1.161 67 N CA 0.982 54.017 53.050 -0.025 0.000 0.863 67 N CB 0.517 38.975 38.487 -0.048 0.000 0.980 67 N HN 0.255 nan 8.380 nan 0.000 0.458 68 G N -0.825 107.957 108.800 -0.030 0.000 2.225 68 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.254 68 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.254 68 G C -0.089 174.788 174.900 -0.038 0.000 0.988 68 G CA 0.187 45.268 45.100 -0.031 0.000 0.625 68 G HN 0.500 nan 8.290 nan 0.000 0.527 69 Q N 0.137 119.909 119.800 -0.046 0.000 2.443 69 Q HA 0.457 4.795 4.340 -0.004 0.000 0.232 69 Q C 1.581 177.546 176.000 -0.058 0.000 1.026 69 Q CA 0.757 56.532 55.803 -0.047 0.000 0.924 69 Q CB 0.592 29.298 28.738 -0.053 0.000 1.256 69 Q HN 0.457 nan 8.270 nan 0.000 0.519 70 T N -2.490 112.033 114.554 -0.053 0.000 3.145 70 T HA 0.025 4.373 4.350 -0.004 0.000 0.255 70 T C 0.534 175.165 174.700 -0.115 0.000 1.039 70 T CA -0.311 61.742 62.100 -0.079 0.000 0.928 70 T CB -0.099 68.737 68.868 -0.053 0.000 1.029 70 T HN 0.570 nan 8.240 nan 0.000 0.554 71 N N 0.800 119.455 118.700 -0.076 0.000 2.389 71 N HA 0.126 4.864 4.740 -0.004 0.000 0.237 71 N C -0.532 174.871 175.510 -0.178 0.000 1.148 71 N CA -0.454 52.579 53.050 -0.027 0.000 0.854 71 N CB -0.861 37.701 38.487 0.125 0.000 1.115 71 N HN 0.296 nan 8.380 nan 0.000 0.492 72 c N 0.579 118.935 118.600 -0.406 0.000 2.391 72 c HA 0.595 5.163 4.570 -0.004 0.000 0.339 72 c C -0.724 172.901 174.090 -0.775 0.000 1.205 72 c CA -0.491 55.608 56.329 -0.384 0.000 1.937 72 c CB -0.170 42.220 42.510 -0.200 0.000 2.341 72 c HN 0.425 nan 8.230 nan 0.000 0.516 73 Y N 0.818 121.052 120.300 -0.110 0.000 2.457 73 Y HA 0.496 5.044 4.550 -0.004 0.000 0.343 73 Y C -0.045 175.750 175.900 -0.175 0.000 0.994 73 Y CA -0.497 57.526 58.100 -0.128 0.000 1.031 73 Y CB 1.220 39.611 38.460 -0.114 0.000 1.246 73 Y HN 0.601 nan 8.280 nan 0.000 0.449 74 Q N 1.937 121.680 119.800 -0.095 0.000 2.293 74 Q HA 0.495 4.833 4.340 -0.004 0.000 0.261 74 Q C -0.636 175.234 176.000 -0.216 0.000 0.960 74 Q CA -0.882 54.834 55.803 -0.144 0.000 0.882 74 Q CB 1.337 29.981 28.738 -0.157 0.000 1.275 74 Q HN 0.800 nan 8.270 nan 0.000 0.445 75 S N 3.008 118.641 115.700 -0.112 0.000 2.531 75 S HA 0.069 4.537 4.470 -0.004 0.000 0.279 75 S C 0.374 174.957 174.600 -0.027 0.000 1.305 75 S CA -0.338 57.812 58.200 -0.084 0.000 1.058 75 S CB 0.360 63.580 63.200 0.033 0.000 0.899 75 S HN 0.666 nan 8.310 nan 0.000 0.493 76 Y N 2.590 122.968 120.300 0.129 0.000 2.274 76 Y HA -0.006 4.544 4.550 -0.000 0.000 0.290 76 Y C 1.752 177.791 175.900 0.231 0.000 1.145 76 Y CA 0.898 59.068 58.100 0.116 0.000 1.203 76 Y CB -0.613 37.888 38.460 0.068 0.000 0.984 76 Y HN 0.838 nan 8.280 nan 0.000 0.533 77 S N -1.223 114.673 115.700 0.328 0.000 2.664 77 S HA 0.495 4.963 4.470 -0.004 0.000 0.304 77 S C -0.016 174.585 174.600 0.002 0.000 1.099 77 S CA -0.722 57.614 58.200 0.226 0.000 1.003 77 S CB 1.538 64.820 63.200 0.136 0.000 1.092 77 S HN 0.204 nan 8.310 nan 0.000 0.525 78 T N -0.199 114.211 114.554 -0.240 0.000 2.918 78 T HA 0.525 4.873 4.350 -0.004 0.000 0.302 78 T C -0.061 174.567 174.700 -0.119 0.000 1.045 78 T CA -0.470 61.401 62.100 -0.382 0.000 1.114 78 T CB -0.168 68.510 68.868 -0.315 0.000 0.965 78 T HN 0.634 nan 8.240 nan 0.000 0.540 79 M N 1.691 121.245 119.600 -0.075 0.000 2.716 79 M HA 0.416 4.894 4.480 -0.004 0.000 0.307 79 M C 0.260 176.576 176.300 0.026 0.000 1.223 79 M CA -0.964 54.340 55.300 0.007 0.000 0.871 79 M CB 2.500 35.127 32.600 0.046 0.000 1.739 79 M HN 0.725 nan 8.290 nan 0.000 0.475 80 S N 2.548 118.287 115.700 0.065 0.000 2.474 80 S HA 0.655 5.122 4.470 -0.004 0.000 0.276 80 S C -0.708 173.972 174.600 0.134 0.000 1.227 80 S CA -0.697 57.565 58.200 0.103 0.000 1.050 80 S CB -0.176 63.103 63.200 0.132 0.000 0.939 80 S HN 0.542 nan 8.310 nan 0.000 0.490 81 I N 1.637 122.271 120.570 0.106 0.000 3.074 81 I HA 0.705 4.873 4.170 -0.004 0.000 0.310 81 I C -0.987 175.164 176.117 0.057 0.000 1.153 81 I CA -0.797 60.519 61.300 0.027 0.000 0.993 81 I CB 2.470 40.495 38.000 0.043 0.000 1.237 81 I HN 0.336 nan 8.210 nan 0.000 0.443 82 T N 1.768 116.334 114.554 0.020 0.000 2.840 82 T HA 0.350 4.698 4.350 -0.004 0.000 0.287 82 T C -1.091 173.677 174.700 0.113 0.000 0.991 82 T CA -0.419 61.739 62.100 0.097 0.000 0.964 82 T CB 1.154 70.105 68.868 0.137 0.000 0.954 82 T HN 0.495 nan 8.240 nan 0.000 0.438 83 D N 1.992 122.446 120.400 0.089 0.000 2.249 83 D HA 0.323 4.961 4.640 -0.004 0.000 0.246 83 D C -0.438 175.937 176.300 0.126 0.000 1.114 83 D CA -0.189 53.855 54.000 0.074 0.000 0.854 83 D CB 1.154 41.989 40.800 0.058 0.000 1.132 83 D HN 0.499 nan 8.370 nan 0.000 0.461 84 c N 3.479 122.152 118.600 0.122 0.000 2.271 84 c HA 0.461 5.029 4.570 -0.004 0.000 0.323 84 c C 0.587 174.807 174.090 0.216 0.000 1.245 84 c CA -0.809 55.617 56.329 0.162 0.000 1.548 84 c CB -0.028 42.510 42.510 0.046 0.000 2.214 84 c HN 0.436 nan 8.230 nan 0.000 0.477 85 R N 2.238 122.903 120.500 0.276 0.000 2.480 85 R HA 0.335 4.673 4.340 -0.004 0.000 0.306 85 R C -0.166 176.253 176.300 0.199 0.000 0.958 85 R CA -0.310 55.922 56.100 0.220 0.000 0.861 85 R CB 1.071 31.443 30.300 0.121 0.000 1.171 85 R HN 0.880 nan 8.270 nan 0.000 0.445 86 E N 2.049 122.295 120.200 0.076 0.000 2.415 86 E HA -0.014 4.334 4.350 -0.004 0.000 0.262 86 E C -0.220 176.288 176.600 -0.154 0.000 1.038 86 E CA 0.159 56.402 56.400 -0.262 0.000 0.921 86 E CB 0.798 30.348 29.700 -0.249 0.000 0.950 86 E HN 0.665 nan 8.360 nan 0.000 0.438 87 T N 0.325 114.756 114.554 -0.205 0.000 2.888 87 T HA 0.443 4.791 4.350 -0.004 0.000 0.283 87 T C 1.150 175.799 174.700 -0.085 0.000 1.013 87 T CA -0.228 61.811 62.100 -0.102 0.000 0.938 87 T CB 1.202 70.025 68.868 -0.074 0.000 1.298 87 T HN 0.454 nan 8.240 nan 0.000 0.580 88 G N 0.371 109.140 108.800 -0.052 0.000 2.404 88 G HA2 -0.073 3.885 3.960 -0.004 0.000 0.213 88 G HA3 -0.073 3.885 3.960 -0.004 0.000 0.213 88 G C 1.732 176.609 174.900 -0.038 0.000 1.189 88 G CA 0.776 45.854 45.100 -0.037 0.000 0.796 88 G HN 0.981 nan 8.290 nan 0.000 0.532 89 S N 0.062 115.739 115.700 -0.038 0.000 2.603 89 S HA 0.123 4.591 4.470 -0.004 0.000 0.229 89 S C 1.296 175.868 174.600 -0.046 0.000 0.972 89 S CA 0.651 58.831 58.200 -0.033 0.000 0.935 89 S CB -0.247 62.937 63.200 -0.027 0.000 0.769 89 S HN 0.231 nan 8.310 nan 0.000 0.536 90 S N 2.389 118.045 115.700 -0.074 0.000 2.457 90 S HA 0.245 4.713 4.470 -0.004 0.000 0.294 90 S C -0.534 174.032 174.600 -0.057 0.000 1.201 90 S CA -0.299 57.838 58.200 -0.106 0.000 1.112 90 S CB -0.267 62.814 63.200 -0.199 0.000 1.018 90 S HN 0.269 nan 8.310 nan 0.000 0.511 91 K N 4.470 124.853 120.400 -0.029 0.000 2.507 91 K HA 0.165 4.483 4.320 -0.004 0.000 0.252 91 K C -0.927 175.702 176.600 0.049 0.000 0.943 91 K CA -0.637 55.661 56.287 0.018 0.000 0.808 91 K CB 1.355 33.862 32.500 0.012 0.000 1.142 91 K HN 0.769 nan 8.250 nan 0.000 0.426 92 Y N 5.242 125.527 120.300 -0.025 0.000 2.712 92 Y HA -0.003 4.544 4.550 -0.004 0.000 0.333 92 Y C -0.786 175.109 175.900 -0.007 0.000 1.225 92 Y CA -0.437 57.657 58.100 -0.011 0.000 1.499 92 Y CB 0.784 39.241 38.460 -0.004 0.000 1.288 92 Y HN 0.469 nan 8.280 nan 0.000 0.575 93 P HA 0.033 nan 4.420 nan 0.000 0.253 93 P C -1.086 175.973 177.300 -0.403 0.000 1.260 93 P CA 0.463 62.976 63.100 -0.980 0.000 0.800 93 P CB -0.016 31.213 31.700 -0.785 0.000 1.162 94 N N 0.193 118.776 118.700 -0.196 0.000 3.234 94 N HA 0.152 4.890 4.740 -0.004 0.000 0.272 94 N C -0.343 175.124 175.510 -0.073 0.000 1.254 94 N CA -0.419 52.567 53.050 -0.107 0.000 1.087 94 N CB -0.132 38.312 38.487 -0.072 0.000 1.356 94 N HN 0.103 nan 8.380 nan 0.000 0.511 95 c N 1.401 119.968 118.600 -0.055 0.000 2.637 95 c HA 0.611 5.178 4.570 -0.004 0.000 0.418 95 c C 1.003 175.028 174.090 -0.108 0.000 1.319 95 c CA -0.737 55.553 56.329 -0.064 0.000 1.949 95 c CB -0.927 41.643 42.510 0.101 0.000 2.639 95 c HN 0.583 nan 8.230 nan 0.000 0.594 96 A N 2.736 125.365 122.820 -0.320 0.000 2.393 96 A HA 0.851 5.169 4.320 -0.004 0.000 0.306 96 A C -1.407 175.875 177.584 -0.504 0.000 1.050 96 A CA -0.392 51.511 52.037 -0.224 0.000 0.724 96 A CB 0.771 19.700 19.000 -0.119 0.000 1.248 96 A HN 0.792 nan 8.150 nan 0.000 0.424 97 Y N 0.247 120.557 120.300 0.017 0.000 2.602 97 Y HA 0.630 5.178 4.550 -0.003 0.000 0.342 97 Y C 0.181 176.103 175.900 0.036 0.000 1.029 97 Y CA -0.784 57.335 58.100 0.030 0.000 1.080 97 Y CB 2.196 40.679 38.460 0.039 0.000 1.284 97 Y HN 0.656 nan 8.280 nan 0.000 0.485 98 K N 0.998 121.522 120.400 0.208 0.000 2.339 98 K HA 0.435 4.753 4.320 -0.004 0.000 0.264 98 K C -1.147 175.551 176.600 0.164 0.000 0.986 98 K CA -0.377 55.994 56.287 0.139 0.000 0.866 98 K CB 0.948 33.502 32.500 0.090 0.000 1.103 98 K HN 0.708 nan 8.250 nan 0.000 0.441 99 T N 3.115 117.759 114.554 0.149 0.000 2.794 99 T HA 0.169 4.517 4.350 -0.004 0.000 0.296 99 T C -0.632 174.129 174.700 0.103 0.000 0.949 99 T CA 0.116 62.311 62.100 0.157 0.000 1.101 99 T CB 0.911 69.882 68.868 0.171 0.000 0.905 99 T HN 0.520 nan 8.240 nan 0.000 0.516 100 T N 4.010 118.623 114.554 0.098 0.000 2.965 100 T HA 0.326 4.674 4.350 -0.004 0.000 0.306 100 T C -0.429 174.300 174.700 0.049 0.000 0.991 100 T CA -0.731 61.407 62.100 0.064 0.000 1.001 100 T CB 1.609 70.517 68.868 0.066 0.000 0.984 100 T HN 0.468 nan 8.240 nan 0.000 0.446 101 Q N 2.345 122.158 119.800 0.022 0.000 2.259 101 Q HA 0.802 5.140 4.340 -0.004 0.000 0.246 101 Q C -0.713 175.301 176.000 0.022 0.000 0.920 101 Q CA -0.196 55.616 55.803 0.014 0.000 0.895 101 Q CB 1.039 29.762 28.738 -0.026 0.000 1.220 101 Q HN 0.928 nan 8.270 nan 0.000 0.439 102 A N 3.196 126.035 122.820 0.031 0.000 2.515 102 A HA 0.545 4.863 4.320 -0.004 0.000 0.292 102 A C -1.710 175.890 177.584 0.026 0.000 1.065 102 A CA -0.893 51.160 52.037 0.026 0.000 0.641 102 A CB 1.102 20.121 19.000 0.032 0.000 1.306 102 A HN 0.754 nan 8.150 nan 0.000 0.441 103 N N 0.950 119.655 118.700 0.009 0.000 2.483 103 N HA 0.514 5.252 4.740 -0.004 0.000 0.267 103 N C -1.343 174.140 175.510 -0.046 0.000 0.998 103 N CA -0.234 52.808 53.050 -0.013 0.000 0.918 103 N CB 1.683 40.156 38.487 -0.023 0.000 1.215 103 N HN 0.575 nan 8.380 nan 0.000 0.500 104 K N 0.635 120.999 120.400 -0.061 0.000 2.509 104 K HA 0.390 4.708 4.320 -0.004 0.000 0.266 104 K C -0.845 175.646 176.600 -0.183 0.000 0.987 104 K CA -0.822 55.404 56.287 -0.100 0.000 0.868 104 K CB 1.984 34.497 32.500 0.022 0.000 1.421 104 K HN 0.380 nan 8.250 nan 0.000 0.444 105 H N 1.423 120.509 119.070 0.027 0.000 2.707 105 H HA 0.210 4.763 4.556 -0.004 0.000 0.359 105 H C 0.130 175.443 175.328 -0.025 0.000 1.113 105 H CA 0.147 56.195 56.048 -0.001 0.000 1.422 105 H CB 0.595 30.346 29.762 -0.018 0.000 1.443 105 H HN 0.486 nan 8.280 nan 0.000 0.591 106 I N -0.039 120.545 120.570 0.024 0.000 2.607 106 I HA 0.528 4.696 4.170 -0.004 0.000 0.305 106 I C -0.482 175.496 176.117 -0.232 0.000 0.995 106 I CA -0.987 60.231 61.300 -0.136 0.000 1.148 106 I CB 1.683 39.613 38.000 -0.118 0.000 1.323 106 I HN 0.297 nan 8.210 nan 0.000 0.461 107 I N 5.408 125.713 120.570 -0.441 0.000 2.418 107 I HA 0.504 4.672 4.170 -0.004 0.000 0.287 107 I C -0.425 175.397 176.117 -0.491 0.000 1.008 107 I CA -0.889 60.205 61.300 -0.344 0.000 1.104 107 I CB 1.933 39.785 38.000 -0.247 0.000 1.264 107 I HN 0.558 nan 8.210 nan 0.000 0.438 108 V N 2.573 122.304 119.914 -0.305 0.000 3.001 108 V HA 0.951 5.069 4.120 -0.004 0.000 0.314 108 V C -0.207 175.832 176.094 -0.093 0.000 1.099 108 V CA -0.767 61.372 62.300 -0.269 0.000 0.989 108 V CB 1.786 33.438 31.823 -0.286 0.000 1.040 108 V HN 0.740 nan 8.190 nan 0.000 0.434 109 A N 1.572 124.385 122.820 -0.012 0.000 2.292 109 A HA 0.811 5.129 4.320 -0.004 0.000 0.319 109 A C -0.146 177.375 177.584 -0.104 0.000 1.206 109 A CA -0.348 51.709 52.037 0.032 0.000 0.835 109 A CB 0.590 19.677 19.000 0.144 0.000 1.164 109 A HN 1.155 nan 8.150 nan 0.000 0.505 110 c N 1.135 119.639 118.600 -0.161 0.000 2.595 110 c HA 0.975 5.543 4.570 -0.004 0.000 0.338 110 c C -0.161 173.514 174.090 -0.690 0.000 1.219 110 c CA -0.324 55.666 56.329 -0.566 0.000 1.811 110 c CB 1.343 43.260 42.510 -0.989 0.000 2.313 110 c HN 1.050 nan 8.230 nan 0.000 0.499 111 E N 0.150 119.902 120.200 -0.748 0.000 2.398 111 E HA 0.516 4.864 4.350 -0.004 0.000 0.280 111 E C -0.536 176.045 176.600 -0.032 0.000 1.122 111 E CA -0.083 56.175 56.400 -0.237 0.000 0.873 111 E CB 0.828 30.511 29.700 -0.029 0.000 1.294 111 E HN 1.883 nan 8.360 nan 0.000 0.435 112 G N 1.133 110.038 108.800 0.176 0.000 2.566 112 G HA2 0.018 3.976 3.960 -0.004 0.000 0.599 112 G HA3 0.018 3.976 3.960 -0.004 0.000 0.599 112 G C -1.346 173.651 174.900 0.161 0.000 1.292 112 G CA -0.320 44.849 45.100 0.116 0.000 0.922 112 G HN 0.885 nan 8.290 nan 0.000 0.514 113 N N 1.099 119.852 118.700 0.088 0.000 2.549 113 N HA 0.633 5.371 4.740 -0.004 0.000 0.281 113 N C -1.420 174.117 175.510 0.045 0.000 1.084 113 N CA -0.813 52.279 53.050 0.070 0.000 0.862 113 N CB 1.410 39.923 38.487 0.044 0.000 1.333 113 N HN 0.747 nan 8.380 nan 0.000 0.523 114 P HA 0.114 nan 4.420 nan 0.000 0.272 114 P C -0.936 176.425 177.300 0.101 0.000 1.230 114 P CA -0.173 62.964 63.100 0.062 0.000 0.788 114 P CB 0.554 32.276 31.700 0.037 0.000 0.949 115 Y N 1.957 122.224 120.300 -0.055 0.000 2.624 115 Y HA 0.281 4.829 4.550 -0.003 0.000 0.354 115 Y C 0.284 176.122 175.900 -0.103 0.000 1.051 115 Y CA -0.221 57.833 58.100 -0.077 0.000 1.377 115 Y CB -0.381 38.019 38.460 -0.099 0.000 1.168 115 Y HN 0.198 nan 8.280 nan 0.000 0.525 116 V N 4.343 124.124 119.914 -0.221 0.000 2.960 116 V HA 0.735 4.853 4.120 -0.004 0.000 0.315 116 V C -2.840 173.029 176.094 -0.376 0.000 1.087 116 V CA -3.390 58.767 62.300 -0.238 0.000 0.982 116 V CB 1.889 33.636 31.823 -0.126 0.000 1.039 116 V HN 0.466 nan 8.190 nan 0.000 0.437 117 P HA 0.281 nan 4.420 nan 0.000 0.271 117 P C 0.448 177.346 177.300 -0.669 0.000 1.216 117 P CA 0.216 62.884 63.100 -0.721 0.000 0.771 117 P CB 1.099 32.100 31.700 -1.164 0.000 0.864 118 V N -0.188 119.462 119.914 -0.440 0.000 3.497 118 V HA 0.362 4.480 4.120 -0.004 0.000 0.272 118 V C 0.008 176.214 176.094 0.187 0.000 1.474 118 V CA 0.364 62.609 62.300 -0.091 0.000 1.025 118 V CB -0.810 30.992 31.823 -0.035 0.000 0.820 118 V HN 0.636 nan 8.190 nan 0.000 0.437 119 H N -0.502 118.570 119.070 0.003 0.000 3.029 119 H HA 0.564 5.118 4.556 -0.004 0.000 0.358 119 H C -1.978 173.467 175.328 0.194 0.000 1.129 119 H CA -0.792 55.377 56.048 0.203 0.000 1.230 119 H CB 1.774 31.588 29.762 0.086 0.000 1.827 119 H HN 0.147 nan 8.280 nan 0.000 0.530 120 F N 4.590 124.279 119.950 -0.436 0.000 2.404 120 F HA 0.198 4.723 4.527 -0.003 0.000 0.358 120 F C 0.440 175.765 175.800 -0.791 0.000 1.120 120 F CA -0.003 57.685 58.000 -0.521 0.000 1.144 120 F CB 0.992 39.474 39.000 -0.863 0.000 1.133 120 F HN 0.815 nan 8.300 nan 0.000 0.495 121 D N 3.495 123.499 120.400 -0.660 0.000 2.259 121 D HA 0.364 5.002 4.640 -0.004 0.000 0.216 121 D C -0.156 176.058 176.300 -0.143 0.000 0.961 121 D CA 1.096 54.915 54.000 -0.301 0.000 0.878 121 D CB 0.480 41.234 40.800 -0.077 0.000 1.009 121 D HN 0.595 nan 8.370 nan 0.000 0.490 122 A N -1.155 121.485 122.820 -0.300 0.000 2.483 122 A HA 0.593 4.911 4.320 -0.004 0.000 0.294 122 A C -1.519 175.981 177.584 -0.140 0.000 1.077 122 A CA -0.229 51.758 52.037 -0.083 0.000 0.633 122 A CB 0.817 19.789 19.000 -0.047 0.000 1.318 122 A HN 0.209 nan 8.150 nan 0.000 0.455 123 S N -0.642 115.089 115.700 0.051 0.000 2.547 123 S HA 0.855 5.322 4.470 -0.004 0.000 0.281 123 S C -0.434 174.210 174.600 0.073 0.000 1.118 123 S CA 0.046 58.294 58.200 0.080 0.000 0.947 123 S CB 0.939 64.270 63.200 0.218 0.000 1.053 123 S HN 2.328 nan 8.310 nan 0.000 0.482 124 V N 0.000 119.966 119.914 0.086 0.000 2.409 124 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 124 V CA 0.000 62.360 62.300 0.100 0.000 1.235 124 V CB 0.000 31.861 31.823 0.064 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556