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 1rnw_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 0.000 176.604 176.600 0.007 0.000 0.988 1 K CA 0.000 56.291 56.287 0.007 0.000 0.838 1 K CB 0.000 32.503 32.500 0.005 0.000 1.064 2 E N 2.491 122.696 120.200 0.008 0.000 2.183 2 E HA 0.237 4.589 4.350 0.005 0.000 0.271 2 E C -0.785 175.822 176.600 0.012 0.000 0.919 2 E CA -0.534 55.872 56.400 0.009 0.000 0.781 2 E CB 1.750 31.455 29.700 0.008 0.000 1.140 2 E HN 0.307 nan 8.360 nan 0.000 0.402 3 T N 0.638 115.199 114.554 0.011 0.000 2.813 3 T HA 0.260 4.613 4.350 0.005 0.000 0.297 3 T C 1.240 175.946 174.700 0.010 0.000 1.036 3 T CA -0.005 62.100 62.100 0.009 0.000 1.044 3 T CB 1.472 70.344 68.868 0.006 0.000 0.993 3 T HN 0.503 nan 8.240 nan 0.000 0.535 4 A N 1.514 124.332 122.820 -0.003 0.000 1.933 4 A HA 0.154 4.477 4.320 0.005 0.000 0.218 4 A C 2.647 180.228 177.584 -0.006 0.000 1.175 4 A CA 1.802 53.827 52.037 -0.019 0.000 0.628 4 A CB -1.508 17.452 19.000 -0.066 0.000 0.814 4 A HN 1.246 nan 8.150 nan 0.000 0.444 5 A N -0.294 122.518 122.820 -0.012 0.000 1.930 5 A HA 0.218 4.541 4.320 0.005 0.000 0.217 5 A C 2.466 180.099 177.584 0.082 0.000 1.175 5 A CA 1.887 53.929 52.037 0.009 0.000 0.627 5 A CB -0.888 18.099 19.000 -0.023 0.000 0.815 5 A HN 1.024 nan 8.150 nan 0.000 0.443 6 A N -0.148 122.704 122.820 0.053 0.000 1.969 6 A HA -0.113 4.210 4.320 0.005 0.000 0.218 6 A C 2.084 179.703 177.584 0.058 0.000 1.169 6 A CA 1.936 54.006 52.037 0.054 0.000 0.635 6 A CB -0.383 18.634 19.000 0.029 0.000 0.810 6 A HN 0.559 nan 8.150 nan 0.000 0.445 7 K N -1.337 119.097 120.400 0.056 0.000 2.097 7 K HA -0.121 4.201 4.320 0.005 0.000 0.205 7 K C 1.725 178.357 176.600 0.055 0.000 1.050 7 K CA 1.529 57.837 56.287 0.034 0.000 0.938 7 K CB -0.363 32.160 32.500 0.038 0.000 0.718 7 K HN 0.373 nan 8.250 nan 0.000 0.442 8 F N 2.065 122.017 119.950 0.004 0.000 2.134 8 F HA -0.139 4.391 4.527 0.005 0.000 0.299 8 F C 1.721 177.565 175.800 0.073 0.000 1.097 8 F CA 1.766 59.824 58.000 0.097 0.000 1.264 8 F CB -0.035 39.007 39.000 0.071 0.000 1.001 8 F HN 0.132 nan 8.300 nan 0.000 0.479 9 E N -0.014 120.320 120.200 0.223 0.000 2.051 9 E HA -0.271 4.082 4.350 0.005 0.000 0.192 9 E C 2.340 178.918 176.600 -0.037 0.000 0.991 9 E CA 1.395 57.858 56.400 0.106 0.000 0.799 9 E CB -0.316 29.459 29.700 0.125 0.000 0.748 9 E HN 0.377 nan 8.360 nan 0.000 0.449 10 R N 0.903 121.375 120.500 -0.047 0.000 2.073 10 R HA -0.181 4.162 4.340 0.005 0.000 0.234 10 R C 2.157 178.354 176.300 -0.172 0.000 1.134 10 R CA 1.689 57.745 56.100 -0.072 0.000 0.952 10 R CB 0.044 30.309 30.300 -0.057 0.000 0.850 10 R HN 0.213 nan 8.270 nan 0.000 0.433 11 Q N -1.512 118.065 119.800 -0.372 0.000 2.245 11 Q HA -0.079 4.264 4.340 0.005 0.000 0.201 11 Q C 0.957 176.271 176.000 -1.144 0.000 0.955 11 Q CA 0.810 56.176 55.803 -0.728 0.000 0.870 11 Q CB 0.407 28.574 28.738 -0.952 0.000 0.945 11 Q HN 0.590 nan 8.270 nan 0.000 0.461 12 H N -1.854 116.862 119.070 -0.589 0.000 3.170 12 H HA 0.246 4.805 4.556 0.005 0.000 0.264 12 H C 0.076 175.216 175.328 -0.312 0.000 1.113 12 H CA -0.003 55.628 56.048 -0.696 0.000 1.194 12 H CB 0.870 30.001 29.762 -1.051 0.000 1.553 12 H HN 0.093 nan 8.280 nan 0.000 0.538 13 M N 1.583 121.156 119.600 -0.045 0.000 2.157 13 M HA 0.188 4.671 4.480 0.005 0.000 0.354 13 M C -0.404 175.957 176.300 0.102 0.000 1.170 13 M CA -0.268 55.063 55.300 0.052 0.000 1.060 13 M CB 1.364 34.006 32.600 0.070 0.000 1.615 13 M HN -0.025 nan 8.290 nan 0.000 0.460 14 D N 1.373 121.809 120.400 0.060 0.000 2.468 14 D HA 0.303 4.946 4.640 0.005 0.000 0.272 14 D C -0.037 176.313 176.300 0.084 0.000 1.221 14 D CA -0.048 53.979 54.000 0.045 0.000 0.860 14 D CB 0.720 41.527 40.800 0.011 0.000 1.190 14 D HN 0.407 nan 8.370 nan 0.000 0.509 15 S N -0.184 115.565 115.700 0.082 0.000 2.603 15 S HA -0.073 4.400 4.470 0.005 0.000 0.220 15 S C 1.875 176.532 174.600 0.094 0.000 0.967 15 S CA 0.521 58.778 58.200 0.095 0.000 0.920 15 S CB 0.097 63.341 63.200 0.072 0.000 0.773 15 S HN 0.540 nan 8.310 nan 0.000 0.529 16 S N 1.425 117.180 115.700 0.091 0.000 2.522 16 S HA 0.000 4.473 4.470 0.005 0.000 0.227 16 S C 0.889 175.534 174.600 0.076 0.000 0.986 16 S CA 0.392 58.633 58.200 0.069 0.000 0.929 16 S CB -0.386 62.843 63.200 0.047 0.000 0.769 16 S HN 0.516 nan 8.310 nan 0.000 0.529 17 T N -1.026 113.603 114.554 0.125 0.000 2.906 17 T HA 0.602 4.955 4.350 0.005 0.000 0.295 17 T C 0.664 175.380 174.700 0.026 0.000 1.061 17 T CA -0.152 61.983 62.100 0.060 0.000 1.000 17 T CB 1.747 70.635 68.868 0.034 0.000 1.103 17 T HN 0.138 nan 8.240 nan 0.000 0.486 18 S N 0.210 115.856 115.700 -0.090 0.000 2.501 18 S HA 0.565 5.038 4.470 0.005 0.000 0.220 18 S C 0.765 175.170 174.600 -0.325 0.000 0.997 18 S CA 0.116 58.252 58.200 -0.108 0.000 0.919 18 S CB -0.374 62.784 63.200 -0.070 0.000 0.778 18 S HN 1.612 nan 8.310 nan 0.000 0.523 19 A N 0.053 122.509 122.820 -0.607 0.000 2.583 19 A HA 0.722 5.044 4.320 0.005 0.000 0.292 19 A C -0.741 176.356 177.584 -0.811 0.000 1.045 19 A CA -0.497 51.031 52.037 -0.848 0.000 0.672 19 A CB 0.011 18.782 19.000 -0.383 0.000 1.283 19 A HN 1.049 nan 8.150 nan 0.000 0.419 20 A N 0.883 123.206 122.820 -0.828 0.000 2.491 20 A HA 0.492 4.815 4.320 0.005 0.000 0.261 20 A C 1.301 178.678 177.584 -0.344 0.000 1.101 20 A CA 0.555 52.111 52.037 -0.801 0.000 0.772 20 A CB -0.370 18.174 19.000 -0.759 0.000 1.043 20 A HN 2.072 nan 8.150 nan 0.000 0.501 21 S N 1.618 117.202 115.700 -0.194 0.000 2.501 21 S HA 0.149 4.622 4.470 0.005 0.000 0.220 21 S C 0.856 175.434 174.600 -0.037 0.000 0.997 21 S CA 0.599 58.743 58.200 -0.094 0.000 0.919 21 S CB -0.363 62.803 63.200 -0.056 0.000 0.778 21 S HN 1.628 nan 8.310 nan 0.000 0.523 22 S N 0.622 116.326 115.700 0.008 0.000 2.661 22 S HA 0.545 5.018 4.470 0.005 0.000 0.285 22 S C 0.663 175.299 174.600 0.060 0.000 1.138 22 S CA -0.002 58.216 58.200 0.031 0.000 0.855 22 S CB 1.275 64.500 63.200 0.041 0.000 1.136 22 S HN 0.383 nan 8.310 nan 0.000 0.484 23 S N 0.471 116.202 115.700 0.051 0.000 2.555 23 S HA 0.020 4.493 4.470 0.005 0.000 0.230 23 S C 0.967 175.622 174.600 0.091 0.000 0.978 23 S CA 0.517 58.758 58.200 0.067 0.000 0.934 23 S CB -0.792 62.438 63.200 0.049 0.000 0.766 23 S HN 0.719 nan 8.310 nan 0.000 0.533 24 N N -0.101 118.651 118.700 0.086 0.000 2.299 24 N HA 0.074 4.816 4.740 0.005 0.000 0.187 24 N C 1.028 176.587 175.510 0.082 0.000 1.099 24 N CA 0.100 53.195 53.050 0.075 0.000 0.867 24 N CB -0.064 38.448 38.487 0.042 0.000 0.974 24 N HN 0.555 nan 8.380 nan 0.000 0.477 25 Y N 1.454 121.742 120.300 -0.020 0.000 2.102 25 Y HA -0.356 4.197 4.550 0.005 0.000 0.280 25 Y C 2.459 178.309 175.900 -0.082 0.000 1.178 25 Y CA 1.729 59.794 58.100 -0.059 0.000 1.146 25 Y CB -0.536 37.891 38.460 -0.056 0.000 0.968 25 Y HN 0.073 nan 8.280 nan 0.000 0.504 26 c N 0.643 119.311 118.600 0.113 0.000 2.429 26 c HA -0.184 4.389 4.570 0.005 0.000 0.277 26 c C 2.449 176.475 174.090 -0.106 0.000 1.262 26 c CA 1.578 57.898 56.329 -0.014 0.000 1.733 26 c CB -1.701 40.895 42.510 0.145 0.000 2.010 26 c HN 0.674 nan 8.230 nan 0.000 0.483 27 N N 0.072 118.792 118.700 0.033 0.000 2.166 27 N HA -0.183 4.560 4.740 0.005 0.000 0.186 27 N C 1.858 177.337 175.510 -0.051 0.000 1.019 27 N CA 1.090 54.187 53.050 0.078 0.000 0.856 27 N CB -0.147 38.403 38.487 0.104 0.000 0.993 27 N HN 0.640 nan 8.380 nan 0.000 0.426 28 Q N -0.087 119.631 119.800 -0.136 0.000 2.046 28 Q HA 0.003 4.345 4.340 0.005 0.000 0.200 28 Q C 1.969 177.799 176.000 -0.284 0.000 0.975 28 Q CA 1.074 56.765 55.803 -0.187 0.000 0.836 28 Q CB 0.093 28.706 28.738 -0.207 0.000 0.896 28 Q HN 0.343 nan 8.270 nan 0.000 0.428 29 M N -0.373 118.924 119.600 -0.506 0.000 2.175 29 M HA -0.069 4.414 4.480 0.005 0.000 0.264 29 M C 1.985 178.101 176.300 -0.306 0.000 1.063 29 M CA 1.174 56.113 55.300 -0.601 0.000 1.119 29 M CB -0.492 31.332 32.600 -1.293 0.000 1.377 29 M HN 0.321 nan 8.290 nan 0.000 0.415 30 M N -0.082 119.372 119.600 -0.244 0.000 2.213 30 M HA -0.171 4.312 4.480 0.005 0.000 0.263 30 M C 2.056 178.304 176.300 -0.086 0.000 1.062 30 M CA 1.433 56.629 55.300 -0.173 0.000 1.105 30 M CB -1.177 31.135 32.600 -0.480 0.000 1.385 30 M HN 0.292 nan 8.290 nan 0.000 0.417 31 K N 0.505 120.859 120.400 -0.076 0.000 2.067 31 K HA -0.065 4.258 4.320 0.005 0.000 0.203 31 K C 1.996 178.568 176.600 -0.046 0.000 1.048 31 K CA 1.570 57.841 56.287 -0.027 0.000 0.954 31 K CB -0.015 32.479 32.500 -0.010 0.000 0.737 31 K HN 0.279 nan 8.250 nan 0.000 0.444 32 S N 0.191 115.839 115.700 -0.087 0.000 2.507 32 S HA 0.006 4.479 4.470 0.005 0.000 0.235 32 S C 1.449 176.010 174.600 -0.065 0.000 0.988 32 S CA 0.296 58.448 58.200 -0.080 0.000 0.944 32 S CB -0.064 63.072 63.200 -0.107 0.000 0.762 32 S HN 0.227 nan 8.310 nan 0.000 0.526 33 R N 1.409 121.875 120.500 -0.056 0.000 2.427 33 R HA 0.276 4.618 4.340 0.005 0.000 0.262 33 R C -0.215 176.066 176.300 -0.032 0.000 0.943 33 R CA -0.110 55.972 56.100 -0.030 0.000 1.081 33 R CB -0.867 29.446 30.300 0.022 0.000 1.166 33 R HN 0.384 nan 8.270 nan 0.000 0.534 34 N N 0.792 119.476 118.700 -0.026 0.000 2.740 34 N HA -0.182 4.561 4.740 0.005 0.000 0.248 34 N C 0.204 175.704 175.510 -0.016 0.000 1.062 34 N CA 0.546 53.588 53.050 -0.013 0.000 0.704 34 N CB -1.479 37.000 38.487 -0.013 0.000 0.968 34 N HN 0.301 nan 8.380 nan 0.000 0.547 35 L N -0.494 120.717 121.223 -0.019 0.000 2.628 35 L HA 0.116 4.459 4.340 0.005 0.000 0.229 35 L C 1.587 178.476 176.870 0.032 0.000 1.137 35 L CA 0.976 55.801 54.840 -0.025 0.000 0.909 35 L CB 0.160 42.173 42.059 -0.076 0.000 1.137 35 L HN 0.285 nan 8.230 nan 0.000 0.470 36 T N -5.937 108.658 114.554 0.069 0.000 3.091 36 T HA 0.103 4.456 4.350 0.005 0.000 0.277 36 T C 1.363 176.168 174.700 0.174 0.000 0.996 36 T CA -0.356 61.837 62.100 0.155 0.000 0.897 36 T CB 0.530 69.523 68.868 0.209 0.000 1.109 36 T HN -0.141 nan 8.240 nan 0.000 0.534 37 K N 2.638 123.091 120.400 0.089 0.000 1.988 37 K HA -0.131 4.192 4.320 0.005 0.000 0.221 37 K C 1.531 178.166 176.600 0.057 0.000 1.053 37 K CA 2.195 58.529 56.287 0.078 0.000 0.959 37 K CB -0.514 32.001 32.500 0.025 0.000 0.728 37 K HN 0.284 nan 8.250 nan 0.000 0.447 38 D N -0.888 119.458 120.400 -0.090 0.000 2.392 38 D HA 0.072 4.715 4.640 0.005 0.000 0.206 38 D C -0.041 175.828 176.300 -0.719 0.000 1.046 38 D CA 0.267 54.119 54.000 -0.248 0.000 0.865 38 D CB 0.564 41.282 40.800 -0.137 0.000 0.969 38 D HN 0.247 nan 8.370 nan 0.000 0.509 39 R N -1.276 118.875 120.500 -0.581 0.000 2.766 39 R HA 0.515 4.858 4.340 0.005 0.000 0.270 39 R C -1.269 174.925 176.300 -0.176 0.000 1.035 39 R CA -0.692 55.050 56.100 -0.596 0.000 0.911 39 R CB 0.497 30.624 30.300 -0.288 0.000 1.243 39 R HN -0.241 nan 8.270 nan 0.000 0.460 40 c N 1.332 119.919 118.600 -0.021 0.000 2.246 40 c HA 0.417 4.990 4.570 0.005 0.000 0.329 40 c C 0.068 174.231 174.090 0.121 0.000 1.221 40 c CA -0.476 55.936 56.329 0.139 0.000 1.697 40 c CB -0.150 42.430 42.510 0.117 0.000 2.312 40 c HN 0.698 nan 8.230 nan 0.000 0.509 41 K N 5.181 125.677 120.400 0.161 0.000 2.416 41 K HA 0.094 4.417 4.320 0.005 0.000 0.283 41 K C -1.304 175.425 176.600 0.214 0.000 1.037 41 K CA -0.792 55.563 56.287 0.113 0.000 0.995 41 K CB 0.909 33.438 32.500 0.048 0.000 0.938 41 K HN 0.378 nan 8.250 nan 0.000 0.475 42 P HA -0.091 nan 4.420 nan 0.000 0.217 42 P C -0.279 177.134 177.300 0.187 0.000 1.151 42 P CA 0.615 63.797 63.100 0.137 0.000 0.828 42 P CB 0.296 32.034 31.700 0.063 0.000 0.788 43 V N -0.523 119.469 119.914 0.130 0.000 2.841 43 V HA 0.554 4.677 4.120 0.005 0.000 0.310 43 V C -0.800 175.302 176.094 0.014 0.000 1.090 43 V CA -0.581 61.777 62.300 0.096 0.000 0.930 43 V CB 1.951 33.814 31.823 0.068 0.000 1.014 43 V HN 0.008 nan 8.190 nan 0.000 0.425 44 N N 0.909 119.576 118.700 -0.055 0.000 2.516 44 N HA 0.543 5.286 4.740 0.005 0.000 0.268 44 N C -1.326 173.999 175.510 -0.309 0.000 1.096 44 N CA -0.268 52.653 53.050 -0.215 0.000 0.954 44 N CB 2.377 40.646 38.487 -0.364 0.000 1.676 44 N HN 0.633 nan 8.380 nan 0.000 0.490 45 T N 2.512 116.786 114.554 -0.467 0.000 2.807 45 T HA 0.528 4.881 4.350 0.005 0.000 0.279 45 T C -0.974 173.316 174.700 -0.683 0.000 0.993 45 T CA -0.167 61.603 62.100 -0.550 0.000 0.970 45 T CB 0.223 68.551 68.868 -0.901 0.000 0.950 45 T HN 0.248 nan 8.240 nan 0.000 0.441 46 F N 1.732 121.538 119.950 -0.240 0.000 2.443 46 F HA 0.570 5.099 4.527 0.004 0.000 0.335 46 F C 0.091 175.680 175.800 -0.351 0.000 1.104 46 F CA -0.939 56.906 58.000 -0.259 0.000 1.013 46 F CB 1.430 40.336 39.000 -0.156 0.000 1.136 46 F HN 0.174 nan 8.300 nan 0.000 0.470 47 V N 3.415 123.243 119.914 -0.143 0.000 2.370 47 V HA 0.228 4.351 4.120 0.005 0.000 0.283 47 V C -0.128 175.857 176.094 -0.181 0.000 1.023 47 V CA -0.831 61.410 62.300 -0.099 0.000 0.857 47 V CB 1.047 32.911 31.823 0.069 0.000 0.985 47 V HN 0.652 nan 8.190 nan 0.000 0.443 48 H N 4.236 123.356 119.070 0.084 0.000 2.553 48 H HA 0.476 5.034 4.556 0.005 0.000 0.222 48 H C -0.299 175.061 175.328 0.053 0.000 1.779 48 H CA -0.189 55.893 56.048 0.058 0.000 1.241 48 H CB 0.406 30.173 29.762 0.008 0.000 1.647 48 H HN 0.632 nan 8.280 nan 0.000 0.523 49 E N 0.756 121.033 120.200 0.128 0.000 2.433 49 E HA 0.197 4.549 4.350 0.005 0.000 0.273 49 E C -0.049 176.605 176.600 0.090 0.000 0.950 49 E CA -0.770 55.693 56.400 0.104 0.000 0.796 49 E CB 1.952 31.710 29.700 0.096 0.000 1.330 49 E HN 0.368 nan 8.360 nan 0.000 0.455 50 S N 0.134 115.879 115.700 0.075 0.000 2.584 50 S HA 0.024 4.497 4.470 0.005 0.000 0.270 50 S C 1.175 175.819 174.600 0.074 0.000 1.346 50 S CA -0.493 57.747 58.200 0.066 0.000 1.018 50 S CB 0.571 63.802 63.200 0.052 0.000 0.899 50 S HN 0.522 nan 8.310 nan 0.000 0.542 51 L N 2.252 123.518 121.223 0.071 0.000 2.046 51 L HA 0.058 4.401 4.340 0.005 0.000 0.208 51 L C 2.593 179.497 176.870 0.058 0.000 1.077 51 L CA 2.350 57.239 54.840 0.080 0.000 0.747 51 L CB -1.695 40.408 42.059 0.072 0.000 0.896 51 L HN 0.955 nan 8.230 nan 0.000 0.432 52 A N -0.896 121.949 122.820 0.042 0.000 1.940 52 A HA -0.231 4.092 4.320 0.005 0.000 0.219 52 A C 2.007 179.605 177.584 0.024 0.000 1.176 52 A CA 1.920 53.972 52.037 0.026 0.000 0.631 52 A CB -0.821 18.193 19.000 0.024 0.000 0.814 52 A HN 0.515 nan 8.150 nan 0.000 0.446 53 D N -0.526 119.897 120.400 0.038 0.000 2.144 53 D HA -0.077 4.565 4.640 0.005 0.000 0.200 53 D C 2.020 178.341 176.300 0.035 0.000 0.978 53 D CA 1.257 55.279 54.000 0.038 0.000 0.833 53 D CB -0.223 40.608 40.800 0.052 0.000 0.961 53 D HN 0.223 nan 8.370 nan 0.000 0.470 54 V N 0.594 120.542 119.914 0.057 0.000 2.379 54 V HA -0.204 3.919 4.120 0.005 0.000 0.245 54 V C 2.367 178.456 176.094 -0.009 0.000 1.044 54 V CA 1.401 63.742 62.300 0.069 0.000 1.036 54 V CB -0.446 31.478 31.823 0.169 0.000 0.664 54 V HN 0.185 nan 8.190 nan 0.000 0.453 55 Q N -0.020 119.766 119.800 -0.023 0.000 2.170 55 Q HA -0.142 4.201 4.340 0.005 0.000 0.203 55 Q C 2.339 178.279 176.000 -0.100 0.000 0.976 55 Q CA 1.586 57.337 55.803 -0.087 0.000 0.858 55 Q CB -0.397 28.307 28.738 -0.057 0.000 0.907 55 Q HN 0.669 nan 8.270 nan 0.000 0.433 56 A N 0.324 123.107 122.820 -0.061 0.000 2.070 56 A HA -0.108 4.215 4.320 0.005 0.000 0.220 56 A C 2.195 179.710 177.584 -0.115 0.000 1.159 56 A CA 0.910 52.907 52.037 -0.066 0.000 0.656 56 A CB -0.408 18.577 19.000 -0.025 0.000 0.800 56 A HN 0.214 nan 8.150 nan 0.000 0.453 57 V N -0.997 118.842 119.914 -0.124 0.000 2.594 57 V HA -0.291 3.831 4.120 0.005 0.000 0.253 57 V C 2.283 178.236 176.094 -0.235 0.000 1.069 57 V CA 1.755 63.964 62.300 -0.151 0.000 1.082 57 V CB -1.129 30.640 31.823 -0.091 0.000 0.680 57 V HN 0.711 nan 8.190 nan 0.000 0.469 58 c N 0.797 119.195 118.600 -0.337 0.000 2.466 58 c HA -0.023 4.550 4.570 0.005 0.000 0.283 58 c C 2.410 176.095 174.090 -0.676 0.000 1.472 58 c CA 1.081 57.012 56.329 -0.663 0.000 1.765 58 c CB -1.598 40.593 42.510 -0.532 0.000 1.724 58 c HN 0.730 nan 8.230 nan 0.000 0.560 59 S N -1.559 113.938 115.700 -0.338 0.000 2.663 59 S HA 0.235 4.708 4.470 0.005 0.000 0.243 59 S C 0.284 174.816 174.600 -0.114 0.000 1.009 59 S CA -0.418 57.670 58.200 -0.186 0.000 0.988 59 S CB 0.022 63.169 63.200 -0.088 0.000 0.896 59 S HN 0.694 nan 8.310 nan 0.000 0.502 60 Q N 0.991 120.676 119.800 -0.191 0.000 3.042 60 Q HA 0.437 4.780 4.340 0.005 0.000 0.201 60 Q C -0.627 175.302 176.000 -0.119 0.000 1.156 60 Q CA -0.898 54.635 55.803 -0.450 0.000 0.440 60 Q CB 0.116 28.322 28.738 -0.886 0.000 5.406 60 Q HN 0.110 nan 8.270 nan 0.000 0.316 61 K N 2.386 122.676 120.400 -0.183 0.000 2.315 61 K HA 0.036 4.359 4.320 0.005 0.000 0.291 61 K C -0.593 176.010 176.600 0.005 0.000 1.074 61 K CA 0.263 56.591 56.287 0.068 0.000 0.936 61 K CB -0.402 32.160 32.500 0.104 0.000 1.049 61 K HN 0.383 nan 8.250 nan 0.000 0.471 62 N N 3.875 122.555 118.700 -0.033 0.000 2.452 62 N HA 0.140 4.883 4.740 0.005 0.000 0.266 62 N C -0.641 174.714 175.510 -0.259 0.000 1.175 62 N CA -0.170 52.657 53.050 -0.372 0.000 0.945 62 N CB 0.477 38.834 38.487 -0.217 0.000 1.063 62 N HN 0.337 nan 8.380 nan 0.000 0.472 63 V N 0.325 120.048 119.914 -0.319 0.000 3.160 63 V HA 0.808 4.931 4.120 0.005 0.000 0.310 63 V C -0.151 175.827 176.094 -0.193 0.000 1.181 63 V CA -1.247 60.937 62.300 -0.193 0.000 1.047 63 V CB 0.931 32.666 31.823 -0.147 0.000 1.068 63 V HN 0.668 nan 8.190 nan 0.000 0.441 64 A N 0.228 122.972 122.820 -0.127 0.000 2.371 64 A HA 0.614 4.937 4.320 0.005 0.000 0.257 64 A C 0.349 177.873 177.584 -0.099 0.000 1.089 64 A CA -0.099 51.876 52.037 -0.102 0.000 0.794 64 A CB 0.002 18.960 19.000 -0.070 0.000 1.029 64 A HN 1.165 nan 8.150 nan 0.000 0.488 65 c N 1.430 119.979 118.600 -0.086 0.000 2.422 65 c HA 0.295 4.868 4.570 0.005 0.000 0.364 65 c C 1.993 176.048 174.090 -0.058 0.000 1.251 65 c CA -0.770 55.514 56.329 -0.075 0.000 2.441 65 c CB 0.696 43.169 42.510 -0.061 0.000 2.393 65 c HN 0.965 nan 8.230 nan 0.000 0.606 66 K N 1.956 122.325 120.400 -0.052 0.000 2.152 66 K HA -0.156 4.167 4.320 0.005 0.000 0.206 66 K C 1.413 177.991 176.600 -0.036 0.000 1.048 66 K CA 1.735 57.999 56.287 -0.039 0.000 0.933 66 K CB -0.443 32.038 32.500 -0.031 0.000 0.721 66 K HN 0.808 nan 8.250 nan 0.000 0.447 67 N N -0.309 118.366 118.700 -0.041 0.000 2.521 67 N HA -0.045 4.698 4.740 0.005 0.000 0.188 67 N C 1.101 176.592 175.510 -0.032 0.000 1.146 67 N CA 1.168 54.196 53.050 -0.037 0.000 0.893 67 N CB 0.188 38.648 38.487 -0.045 0.000 0.975 67 N HN 0.250 nan 8.380 nan 0.000 0.451 68 G N -1.003 107.776 108.800 -0.034 0.000 2.217 68 G HA2 -0.309 3.654 3.960 0.005 0.000 0.246 68 G HA3 -0.309 3.654 3.960 0.005 0.000 0.246 68 G C -0.122 174.759 174.900 -0.031 0.000 0.990 68 G CA 0.171 45.252 45.100 -0.031 0.000 0.627 68 G HN 0.513 nan 8.290 nan 0.000 0.522 69 Q N 0.297 120.078 119.800 -0.031 0.000 2.443 69 Q HA 0.485 4.828 4.340 0.005 0.000 0.232 69 Q C 1.350 177.326 176.000 -0.040 0.000 1.026 69 Q CA 0.848 56.637 55.803 -0.023 0.000 0.924 69 Q CB 0.524 29.256 28.738 -0.010 0.000 1.256 69 Q HN 0.470 nan 8.270 nan 0.000 0.519 70 T N -2.276 112.258 114.554 -0.033 0.000 3.293 70 T HA 0.160 4.513 4.350 0.005 0.000 0.276 70 T C -0.032 174.619 174.700 -0.083 0.000 1.003 70 T CA -0.392 61.667 62.100 -0.068 0.000 0.916 70 T CB -0.791 68.044 68.868 -0.055 0.000 1.134 70 T HN 0.719 nan 8.240 nan 0.000 0.530 71 N N -0.261 118.415 118.700 -0.041 0.000 2.380 71 N HA 0.320 5.062 4.740 0.005 0.000 0.255 71 N C -0.300 175.180 175.510 -0.050 0.000 1.158 71 N CA -0.646 52.433 53.050 0.049 0.000 0.878 71 N CB 0.041 38.623 38.487 0.160 0.000 1.138 71 N HN 0.187 nan 8.380 nan 0.000 0.509 72 c N 0.601 119.031 118.600 -0.283 0.000 2.366 72 c HA 0.492 5.064 4.570 0.005 0.000 0.345 72 c C -0.838 172.867 174.090 -0.643 0.000 1.209 72 c CA -0.325 55.840 56.329 -0.273 0.000 2.050 72 c CB -0.404 41.995 42.510 -0.184 0.000 2.359 72 c HN 0.427 nan 8.230 nan 0.000 0.527 73 Y N 0.951 121.182 120.300 -0.115 0.000 2.421 73 Y HA 0.461 5.014 4.550 0.004 0.000 0.339 73 Y C -0.020 175.795 175.900 -0.142 0.000 0.996 73 Y CA -0.424 57.604 58.100 -0.119 0.000 1.046 73 Y CB 1.214 39.593 38.460 -0.134 0.000 1.226 73 Y HN 0.614 nan 8.280 nan 0.000 0.445 74 Q N 2.293 122.071 119.800 -0.037 0.000 2.271 74 Q HA 0.484 4.827 4.340 0.005 0.000 0.258 74 Q C -0.550 175.416 176.000 -0.057 0.000 0.936 74 Q CA -0.822 54.951 55.803 -0.049 0.000 0.909 74 Q CB 1.137 29.837 28.738 -0.063 0.000 1.253 74 Q HN 0.796 nan 8.270 nan 0.000 0.440 75 S N 3.170 118.871 115.700 0.001 0.000 2.562 75 S HA 0.037 4.510 4.470 0.005 0.000 0.281 75 S C 0.361 175.051 174.600 0.151 0.000 1.333 75 S CA -0.349 57.855 58.200 0.007 0.000 1.052 75 S CB 0.354 63.601 63.200 0.079 0.000 0.884 75 S HN 0.662 nan 8.310 nan 0.000 0.506 76 Y N 1.728 122.113 120.300 0.141 0.000 2.293 76 Y HA 0.135 4.688 4.550 0.005 0.000 0.291 76 Y C 1.912 177.954 175.900 0.237 0.000 1.137 76 Y CA 0.492 58.674 58.100 0.138 0.000 1.202 76 Y CB -0.624 37.887 38.460 0.085 0.000 0.990 76 Y HN 0.679 nan 8.280 nan 0.000 0.537 77 S N -0.917 114.987 115.700 0.341 0.000 2.747 77 S HA 0.465 4.938 4.470 0.005 0.000 0.300 77 S C 0.031 174.620 174.600 -0.018 0.000 1.121 77 S CA -0.579 57.732 58.200 0.186 0.000 0.995 77 S CB 0.689 63.964 63.200 0.125 0.000 1.113 77 S HN 0.275 nan 8.310 nan 0.000 0.547 78 T N 0.592 115.018 114.554 -0.214 0.000 2.899 78 T HA 0.672 5.025 4.350 0.005 0.000 0.284 78 T C -0.209 174.439 174.700 -0.087 0.000 1.004 78 T CA -0.587 61.320 62.100 -0.321 0.000 1.043 78 T CB 0.482 69.172 68.868 -0.296 0.000 1.013 78 T HN 0.530 nan 8.240 nan 0.000 0.518 79 M N 1.260 120.838 119.600 -0.037 0.000 2.619 79 M HA 0.395 4.878 4.480 0.005 0.000 0.297 79 M C -0.017 176.317 176.300 0.057 0.000 1.229 79 M CA -0.923 54.398 55.300 0.034 0.000 0.860 79 M CB 2.682 35.328 32.600 0.077 0.000 1.741 79 M HN 0.733 nan 8.290 nan 0.000 0.462 80 S N 2.929 118.681 115.700 0.085 0.000 2.455 80 S HA 0.556 5.028 4.470 0.005 0.000 0.278 80 S C -0.678 174.053 174.600 0.218 0.000 1.216 80 S CA -0.557 57.713 58.200 0.115 0.000 1.055 80 S CB -0.462 62.801 63.200 0.105 0.000 0.939 80 S HN 0.524 nan 8.310 nan 0.000 0.494 81 I N 1.890 122.574 120.570 0.190 0.000 3.042 81 I HA 0.722 4.895 4.170 0.005 0.000 0.310 81 I C -0.899 175.326 176.117 0.180 0.000 1.117 81 I CA -0.772 60.638 61.300 0.185 0.000 1.003 81 I CB 2.538 40.605 38.000 0.112 0.000 1.228 81 I HN 0.311 nan 8.210 nan 0.000 0.443 82 T N 2.035 116.687 114.554 0.163 0.000 2.840 82 T HA 0.304 4.657 4.350 0.005 0.000 0.287 82 T C -1.117 173.668 174.700 0.142 0.000 0.991 82 T CA -0.186 62.011 62.100 0.162 0.000 0.964 82 T CB 1.114 70.100 68.868 0.197 0.000 0.954 82 T HN 0.766 nan 8.240 nan 0.000 0.438 83 D N 1.584 122.045 120.400 0.102 0.000 2.225 83 D HA 0.431 5.074 4.640 0.005 0.000 0.248 83 D C -0.715 175.662 176.300 0.129 0.000 1.096 83 D CA -0.311 53.735 54.000 0.076 0.000 0.863 83 D CB 0.598 41.438 40.800 0.067 0.000 1.156 83 D HN 0.475 nan 8.370 nan 0.000 0.450 84 c N 4.481 123.153 118.600 0.120 0.000 2.319 84 c HA 0.654 5.226 4.570 0.005 0.000 0.323 84 c C -0.088 174.131 174.090 0.214 0.000 1.277 84 c CA -0.786 55.641 56.329 0.163 0.000 1.517 84 c CB 0.152 42.701 42.510 0.065 0.000 2.206 84 c HN 0.631 nan 8.230 nan 0.000 0.486 85 R N 1.875 122.561 120.500 0.310 0.000 2.574 85 R HA 0.321 4.664 4.340 0.005 0.000 0.288 85 R C -0.469 175.969 176.300 0.230 0.000 1.004 85 R CA -0.356 55.904 56.100 0.267 0.000 0.895 85 R CB 1.141 31.524 30.300 0.138 0.000 1.191 85 R HN 0.805 nan 8.270 nan 0.000 0.444 86 E N 1.608 121.846 120.200 0.063 0.000 2.442 86 E HA -0.024 4.329 4.350 0.005 0.000 0.262 86 E C -0.028 176.497 176.600 -0.124 0.000 1.004 86 E CA 0.570 56.798 56.400 -0.286 0.000 0.928 86 E CB 0.790 30.335 29.700 -0.258 0.000 0.937 86 E HN 0.608 nan 8.360 nan 0.000 0.446 87 T N -0.310 114.157 114.554 -0.144 0.000 2.816 87 T HA 0.223 4.576 4.350 0.005 0.000 0.282 87 T C 1.365 176.029 174.700 -0.059 0.000 0.993 87 T CA -0.425 61.637 62.100 -0.063 0.000 0.994 87 T CB 1.367 70.206 68.868 -0.049 0.000 1.025 87 T HN 0.498 nan 8.240 nan 0.000 0.529 88 G N 0.256 109.037 108.800 -0.032 0.000 2.448 88 G HA2 -0.175 3.787 3.960 0.005 0.000 0.219 88 G HA3 -0.175 3.787 3.960 0.005 0.000 0.219 88 G C 1.570 176.452 174.900 -0.030 0.000 1.127 88 G CA 0.820 45.905 45.100 -0.024 0.000 0.766 88 G HN 0.926 nan 8.290 nan 0.000 0.552 89 S N -0.529 115.150 115.700 -0.036 0.000 2.548 89 S HA 0.272 4.745 4.470 0.005 0.000 0.215 89 S C 1.184 175.754 174.600 -0.050 0.000 0.976 89 S CA 0.340 58.519 58.200 -0.035 0.000 0.908 89 S CB 0.094 63.278 63.200 -0.028 0.000 0.781 89 S HN 0.202 nan 8.310 nan 0.000 0.519 90 S N 2.588 118.240 115.700 -0.080 0.000 2.558 90 S HA 0.166 4.639 4.470 0.005 0.000 0.293 90 S C -0.334 174.232 174.600 -0.057 0.000 1.292 90 S CA -0.169 57.967 58.200 -0.105 0.000 1.063 90 S CB -0.055 63.022 63.200 -0.206 0.000 0.831 90 S HN 0.645 nan 8.310 nan 0.000 0.499 91 K N 3.893 124.271 120.400 -0.038 0.000 2.637 91 K HA 0.201 4.524 4.320 0.005 0.000 0.248 91 K C -1.351 175.260 176.600 0.019 0.000 0.971 91 K CA -0.831 55.455 56.287 -0.002 0.000 0.858 91 K CB 0.686 33.174 32.500 -0.020 0.000 1.170 91 K HN 0.518 nan 8.250 nan 0.000 0.443 92 Y N 5.392 125.676 120.300 -0.026 0.000 2.717 92 Y HA 0.009 4.559 4.550 -0.000 0.000 0.330 92 Y C -1.296 174.599 175.900 -0.008 0.000 1.217 92 Y CA -0.880 57.213 58.100 -0.011 0.000 1.506 92 Y CB 0.757 39.215 38.460 -0.003 0.000 1.268 92 Y HN 0.582 nan 8.280 nan 0.000 0.561 93 P HA 0.100 nan 4.420 nan 0.000 0.254 93 P C -0.878 176.239 177.300 -0.305 0.000 1.494 93 P CA 0.193 62.681 63.100 -1.019 0.000 0.961 93 P CB 0.272 31.273 31.700 -1.164 0.000 1.493 94 N N 0.727 119.327 118.700 -0.166 0.000 3.322 94 N HA 0.093 4.836 4.740 0.005 0.000 0.290 94 N C -0.218 175.270 175.510 -0.038 0.000 1.297 94 N CA -0.157 52.846 53.050 -0.078 0.000 1.167 94 N CB -0.156 38.288 38.487 -0.072 0.000 1.434 94 N HN 0.152 nan 8.380 nan 0.000 0.526 95 c N 1.313 119.918 118.600 0.009 0.000 2.634 95 c HA 0.438 5.011 4.570 0.005 0.000 0.418 95 c C 1.120 175.158 174.090 -0.087 0.000 1.373 95 c CA -0.652 55.663 56.329 -0.024 0.000 1.756 95 c CB -1.116 41.491 42.510 0.162 0.000 2.589 95 c HN 0.542 nan 8.230 nan 0.000 0.602 96 A N 3.722 126.380 122.820 -0.271 0.000 2.356 96 A HA 0.813 5.135 4.320 0.005 0.000 0.310 96 A C -1.330 176.035 177.584 -0.365 0.000 1.075 96 A CA -0.367 51.569 52.037 -0.168 0.000 0.746 96 A CB 0.711 19.655 19.000 -0.093 0.000 1.221 96 A HN 0.800 nan 8.150 nan 0.000 0.443 97 Y N 0.611 120.933 120.300 0.037 0.000 2.499 97 Y HA 0.534 5.087 4.550 0.004 0.000 0.347 97 Y C 0.275 176.206 175.900 0.052 0.000 0.987 97 Y CA -0.625 57.504 58.100 0.048 0.000 1.044 97 Y CB 2.261 40.759 38.460 0.063 0.000 1.245 97 Y HN 0.697 nan 8.280 nan 0.000 0.461 98 K N 1.377 121.900 120.400 0.205 0.000 2.183 98 K HA 0.438 4.761 4.320 0.005 0.000 0.274 98 K C -1.022 175.681 176.600 0.170 0.000 1.009 98 K CA -0.314 56.059 56.287 0.143 0.000 0.888 98 K CB 0.782 33.340 32.500 0.096 0.000 1.078 98 K HN 0.695 nan 8.250 nan 0.000 0.459 99 T N 3.189 117.830 114.554 0.146 0.000 2.767 99 T HA 0.240 4.592 4.350 0.005 0.000 0.288 99 T C -0.862 173.894 174.700 0.093 0.000 0.963 99 T CA -0.323 61.865 62.100 0.146 0.000 1.019 99 T CB 1.221 70.179 68.868 0.149 0.000 0.923 99 T HN 0.543 nan 8.240 nan 0.000 0.468 100 T N 3.696 118.302 114.554 0.087 0.000 2.906 100 T HA 0.332 4.685 4.350 0.005 0.000 0.302 100 T C -0.432 174.293 174.700 0.042 0.000 1.002 100 T CA -0.750 61.384 62.100 0.056 0.000 0.988 100 T CB 1.546 70.450 68.868 0.059 0.000 0.972 100 T HN 0.444 nan 8.240 nan 0.000 0.447 101 Q N 2.484 122.289 119.800 0.008 0.000 2.261 101 Q HA 0.742 5.085 4.340 0.005 0.000 0.252 101 Q C -0.777 175.226 176.000 0.005 0.000 0.915 101 Q CA -0.188 55.606 55.803 -0.015 0.000 0.915 101 Q CB 0.855 29.548 28.738 -0.075 0.000 1.204 101 Q HN 0.910 nan 8.270 nan 0.000 0.421 102 A N 3.852 126.684 122.820 0.020 0.000 2.564 102 A HA 0.608 4.931 4.320 0.005 0.000 0.291 102 A C -1.538 176.063 177.584 0.028 0.000 1.102 102 A CA -0.890 51.162 52.037 0.024 0.000 0.660 102 A CB 1.395 20.419 19.000 0.040 0.000 1.283 102 A HN 0.773 nan 8.150 nan 0.000 0.430 103 N N 0.965 119.675 118.700 0.015 0.000 2.573 103 N HA 0.442 5.184 4.740 0.005 0.000 0.262 103 N C -1.299 174.199 175.510 -0.021 0.000 1.029 103 N CA -0.172 52.878 53.050 0.000 0.000 0.882 103 N CB 1.449 39.926 38.487 -0.018 0.000 1.204 103 N HN 0.592 nan 8.380 nan 0.000 0.519 104 K N 0.616 121.007 120.400 -0.015 0.000 2.439 104 K HA 0.422 4.745 4.320 0.005 0.000 0.260 104 K C -1.076 175.478 176.600 -0.077 0.000 1.032 104 K CA -0.785 55.484 56.287 -0.030 0.000 0.882 104 K CB 1.478 34.023 32.500 0.074 0.000 1.420 104 K HN 0.368 nan 8.250 nan 0.000 0.455 105 H N 0.564 119.672 119.070 0.064 0.000 2.582 105 H HA 0.301 4.860 4.556 0.004 0.000 0.345 105 H C -0.136 175.214 175.328 0.037 0.000 1.104 105 H CA -0.433 55.645 56.048 0.049 0.000 1.390 105 H CB 0.541 30.324 29.762 0.035 0.000 1.461 105 H HN 0.407 nan 8.280 nan 0.000 0.551 106 I N 0.117 120.761 120.570 0.122 0.000 2.607 106 I HA 0.550 4.722 4.170 0.005 0.000 0.305 106 I C -0.853 175.183 176.117 -0.135 0.000 0.995 106 I CA -0.954 60.337 61.300 -0.015 0.000 1.148 106 I CB 1.609 39.639 38.000 0.050 0.000 1.323 106 I HN 0.371 nan 8.210 nan 0.000 0.461 107 I N 5.595 125.961 120.570 -0.340 0.000 2.418 107 I HA 0.504 4.676 4.170 0.005 0.000 0.287 107 I C -0.398 175.474 176.117 -0.407 0.000 1.008 107 I CA -0.739 60.396 61.300 -0.276 0.000 1.104 107 I CB 1.934 39.810 38.000 -0.206 0.000 1.264 107 I HN 0.564 nan 8.210 nan 0.000 0.438 108 V N 2.611 122.383 119.914 -0.236 0.000 2.914 108 V HA 0.950 5.073 4.120 0.005 0.000 0.314 108 V C -0.102 175.937 176.094 -0.092 0.000 1.084 108 V CA -0.888 61.294 62.300 -0.197 0.000 0.963 108 V CB 1.734 33.437 31.823 -0.200 0.000 1.025 108 V HN 0.733 nan 8.190 nan 0.000 0.432 109 A N 1.768 124.551 122.820 -0.062 0.000 2.301 109 A HA 0.745 5.068 4.320 0.005 0.000 0.298 109 A C -0.071 177.424 177.584 -0.149 0.000 1.185 109 A CA -0.295 51.733 52.037 -0.015 0.000 0.830 109 A CB 0.243 19.322 19.000 0.133 0.000 1.112 109 A HN 1.135 nan 8.150 nan 0.000 0.508 110 c N 1.476 119.970 118.600 -0.177 0.000 2.493 110 c HA 0.876 5.449 4.570 0.005 0.000 0.326 110 c C 0.250 174.019 174.090 -0.534 0.000 1.200 110 c CA -0.407 55.582 56.329 -0.567 0.000 1.739 110 c CB 1.025 42.866 42.510 -1.116 0.000 2.300 110 c HN 0.994 nan 8.230 nan 0.000 0.500 111 E N -0.271 119.624 120.200 -0.508 0.000 2.423 111 E HA 0.555 4.907 4.350 0.005 0.000 0.280 111 E C -0.068 176.524 176.600 -0.015 0.000 1.030 111 E CA 0.136 56.467 56.400 -0.115 0.000 0.812 111 E CB 2.204 31.866 29.700 -0.063 0.000 1.313 111 E HN 1.280 nan 8.360 nan 0.000 0.456 112 G N 1.584 110.468 108.800 0.141 0.000 2.632 112 G HA2 -0.236 3.727 3.960 0.005 0.000 0.224 112 G HA3 -0.236 3.727 3.960 0.005 0.000 0.224 112 G C -0.745 174.239 174.900 0.139 0.000 1.341 112 G CA -0.012 45.152 45.100 0.108 0.000 0.880 112 G HN 0.576 nan 8.290 nan 0.000 0.566 113 N N 1.023 119.763 118.700 0.065 0.000 2.571 113 N HA 0.593 5.336 4.740 0.005 0.000 0.286 113 N C -1.872 173.652 175.510 0.024 0.000 1.138 113 N CA -0.738 52.340 53.050 0.046 0.000 0.859 113 N CB 1.360 39.860 38.487 0.021 0.000 1.414 113 N HN 0.725 nan 8.380 nan 0.000 0.529 114 P HA 0.064 nan 4.420 nan 0.000 0.269 114 P C -1.068 176.275 177.300 0.071 0.000 1.215 114 P CA -0.057 63.063 63.100 0.034 0.000 0.780 114 P CB 0.441 32.147 31.700 0.010 0.000 0.898 115 Y N 2.578 122.827 120.300 -0.085 0.000 2.624 115 Y HA 0.315 4.868 4.550 0.005 0.000 0.354 115 Y C 0.273 176.083 175.900 -0.150 0.000 1.051 115 Y CA -0.328 57.705 58.100 -0.113 0.000 1.377 115 Y CB -0.243 38.140 38.460 -0.128 0.000 1.168 115 Y HN 0.233 nan 8.280 nan 0.000 0.525 116 V N 3.925 123.666 119.914 -0.288 0.000 3.141 116 V HA 0.747 4.870 4.120 0.005 0.000 0.312 116 V C -2.914 172.886 176.094 -0.490 0.000 1.157 116 V CA -3.407 58.691 62.300 -0.337 0.000 1.041 116 V CB 1.918 33.620 31.823 -0.201 0.000 1.071 116 V HN 0.457 nan 8.190 nan 0.000 0.441 117 P HA 0.280 nan 4.420 nan 0.000 0.267 117 P C 0.456 177.224 177.300 -0.887 0.000 1.205 117 P CA 0.338 62.907 63.100 -0.885 0.000 0.765 117 P CB 0.952 31.834 31.700 -1.362 0.000 0.828 118 V N -0.221 119.314 119.914 -0.631 0.000 3.497 118 V HA 0.351 4.474 4.120 0.005 0.000 0.272 118 V C 0.151 176.003 176.094 -0.403 0.000 1.474 118 V CA 0.548 62.582 62.300 -0.443 0.000 1.025 118 V CB -0.403 31.146 31.823 -0.458 0.000 0.820 118 V HN 0.450 nan 8.190 nan 0.000 0.437 119 H N -0.376 118.754 119.070 0.100 0.000 2.996 119 H HA 0.501 5.060 4.556 0.004 0.000 0.368 119 H C -1.962 173.516 175.328 0.249 0.000 1.185 119 H CA -0.855 55.342 56.048 0.248 0.000 1.160 119 H CB 2.429 32.253 29.762 0.103 0.000 1.820 119 H HN 0.232 nan 8.280 nan 0.000 0.547 120 F N 2.007 122.073 119.950 0.195 0.000 2.334 120 F HA 0.125 4.655 4.527 0.005 0.000 0.367 120 F C 0.968 176.763 175.800 -0.008 0.000 1.115 120 F CA -0.283 57.689 58.000 -0.046 0.000 1.116 120 F CB 0.590 39.227 39.000 -0.605 0.000 1.230 120 F HN 0.556 nan 8.300 nan 0.000 0.484 121 D N 3.567 123.814 120.400 -0.255 0.000 2.144 121 D HA 0.325 4.968 4.640 0.005 0.000 0.207 121 D C 0.094 176.337 176.300 -0.094 0.000 0.970 121 D CA 1.477 55.400 54.000 -0.128 0.000 0.853 121 D CB 0.384 41.098 40.800 -0.143 0.000 1.007 121 D HN 0.606 nan 8.370 nan 0.000 0.469 122 A N -1.466 121.195 122.820 -0.265 0.000 2.456 122 A HA 0.568 4.891 4.320 0.005 0.000 0.294 122 A C -1.417 176.123 177.584 -0.073 0.000 1.057 122 A CA -0.204 51.814 52.037 -0.032 0.000 0.623 122 A CB 0.535 19.524 19.000 -0.019 0.000 1.338 122 A HN 0.228 nan 8.150 nan 0.000 0.464 123 S N -0.979 114.787 115.700 0.110 0.000 2.570 123 S HA 0.899 5.372 4.470 0.005 0.000 0.286 123 S C -0.663 174.000 174.600 0.105 0.000 1.099 123 S CA -0.352 57.926 58.200 0.130 0.000 0.913 123 S CB 1.412 64.758 63.200 0.243 0.000 1.085 123 S HN 1.729 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.990 119.914 0.127 0.000 2.409 124 V HA 0.000 4.123 4.120 0.005 0.000 0.244 124 V CA 0.000 62.379 62.300 0.132 0.000 1.235 124 V CB 0.000 31.886 31.823 0.105 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556