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 2vq9_1_A DATA FIRST_RESID 5 DATA SEQUENCE IRRRYEHFLT QHVYGGITEQ TcDRVMRQRR ITRFPTGNDc KEVNTFIQAN DATA SEQUENCE GNHVRTVcTG GGTRQTDNRD LYMSNDQFTV ITcTLRSGER HPNcRYRGKE DATA SEQUENCE SSRKIVVAcE GEWPAHYERG VIV 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.036 176.117 -0.134 0.000 1.063 5 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 5 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 6 R N 1.307 121.698 120.500 -0.181 0.000 2.090 6 R HA -0.042 4.291 4.340 -0.012 0.000 0.228 6 R C 2.614 178.879 176.300 -0.058 0.000 1.110 6 R CA 2.092 58.063 56.100 -0.215 0.000 0.973 6 R CB -0.038 30.133 30.300 -0.215 0.000 0.869 6 R HN 0.767 nan 8.270 nan 0.000 0.440 7 R N 0.396 120.874 120.500 -0.037 0.000 2.115 7 R HA -0.061 4.271 4.340 -0.012 0.000 0.226 7 R C 2.399 178.724 176.300 0.042 0.000 1.100 7 R CA 1.618 57.718 56.100 -0.001 0.000 0.980 7 R CB -1.529 28.763 30.300 -0.013 0.000 0.875 7 R HN 0.503 nan 8.270 nan 0.000 0.445 8 R N -0.437 120.088 120.500 0.042 0.000 2.075 8 R HA -0.070 4.262 4.340 -0.012 0.000 0.232 8 R C 2.180 178.573 176.300 0.155 0.000 1.126 8 R CA 1.651 57.797 56.100 0.077 0.000 0.963 8 R CB -1.563 28.760 30.300 0.038 0.000 0.858 8 R HN 0.780 nan 8.270 nan 0.000 0.435 9 Y N 1.786 122.090 120.300 0.006 0.000 2.145 9 Y HA -0.156 4.386 4.550 -0.014 0.000 0.286 9 Y C 2.127 178.115 175.900 0.147 0.000 1.145 9 Y CA 2.107 60.250 58.100 0.073 0.000 1.148 9 Y CB -0.204 38.225 38.460 -0.051 0.000 0.981 9 Y HN 0.499 nan 8.280 nan 0.000 0.507 10 E N -1.500 118.654 120.200 -0.075 0.000 2.153 10 E HA -0.264 4.078 4.350 -0.012 0.000 0.194 10 E C 1.972 178.526 176.600 -0.076 0.000 0.988 10 E CA 1.217 57.523 56.400 -0.156 0.000 0.811 10 E CB -0.311 29.355 29.700 -0.057 0.000 0.746 10 E HN 0.612 nan 8.360 nan 0.000 0.466 11 H N 0.043 119.078 119.070 -0.058 0.000 2.326 11 H HA -0.155 4.393 4.556 -0.013 0.000 0.301 11 H C 1.771 177.080 175.328 -0.032 0.000 1.081 11 H CA 1.719 57.741 56.048 -0.044 0.000 1.334 11 H CB -0.303 29.452 29.762 -0.011 0.000 1.385 11 H HN 0.164 nan 8.280 nan 0.000 0.504 12 F N 0.710 120.574 119.950 -0.144 0.000 2.095 12 F HA -0.207 4.312 4.527 -0.013 0.000 0.298 12 F C 2.027 177.731 175.800 -0.159 0.000 1.104 12 F CA 1.615 59.554 58.000 -0.102 0.000 1.232 12 F CB -0.516 38.492 39.000 0.014 0.000 0.987 12 F HN 0.180 nan 8.300 nan 0.000 0.475 13 L N -0.489 120.602 121.223 -0.220 0.000 2.012 13 L HA -0.266 4.066 4.340 -0.012 0.000 0.210 13 L C 2.382 179.070 176.870 -0.302 0.000 1.073 13 L CA 1.931 56.591 54.840 -0.301 0.000 0.748 13 L CB -1.392 40.488 42.059 -0.299 0.000 0.891 13 L HN 0.172 nan 8.230 nan 0.000 0.431 14 T N -1.036 113.341 114.554 -0.295 0.000 2.708 14 T HA -0.220 4.123 4.350 -0.012 0.000 0.266 14 T C 1.928 176.431 174.700 -0.328 0.000 1.037 14 T CA 1.312 63.253 62.100 -0.266 0.000 1.146 14 T CB -0.135 68.592 68.868 -0.235 0.000 0.865 14 T HN 0.375 nan 8.240 nan 0.000 0.435 15 Q N -0.482 118.962 119.800 -0.594 0.000 2.187 15 Q HA -0.027 4.306 4.340 -0.012 0.000 0.199 15 Q C 1.371 176.722 176.000 -1.082 0.000 0.957 15 Q CA 0.910 56.184 55.803 -0.882 0.000 0.857 15 Q CB 0.168 28.169 28.738 -1.228 0.000 0.929 15 Q HN 0.638 nan 8.270 nan 0.000 0.453 16 H N -1.755 116.957 119.070 -0.596 0.000 3.233 16 H HA 0.277 4.828 4.556 -0.009 0.000 0.263 16 H C -0.562 174.515 175.328 -0.418 0.000 1.168 16 H CA 0.117 55.747 56.048 -0.697 0.000 1.159 16 H CB 1.304 30.464 29.762 -1.003 0.000 1.593 16 H HN -0.130 nan 8.280 nan 0.000 0.580 17 V N 2.146 121.980 119.914 -0.134 0.000 2.409 17 V HA 0.223 4.336 4.120 -0.012 0.000 0.290 17 V C -1.348 174.835 176.094 0.148 0.000 1.017 17 V CA -0.770 61.523 62.300 -0.012 0.000 0.841 17 V CB 2.064 33.849 31.823 -0.064 0.000 1.003 17 V HN 0.213 nan 8.190 nan 0.000 0.426 18 Y N 3.630 123.924 120.300 -0.009 0.000 2.301 18 Y HA 0.519 5.061 4.550 -0.013 0.000 0.334 18 Y C 0.876 176.729 175.900 -0.079 0.000 1.158 18 Y CA -0.900 57.130 58.100 -0.118 0.000 1.266 18 Y CB 1.565 39.793 38.460 -0.387 0.000 1.153 18 Y HN 0.566 nan 8.280 nan 0.000 0.453 19 G N 2.054 110.842 108.800 -0.019 0.000 2.470 19 G HA2 -0.166 3.786 3.960 -0.012 0.000 0.220 19 G HA3 -0.166 3.786 3.960 -0.012 0.000 0.220 19 G C 1.334 176.036 174.900 -0.329 0.000 1.121 19 G CA 0.786 45.819 45.100 -0.110 0.000 0.766 19 G HN 0.930 nan 8.290 nan 0.000 0.553 20 G N -0.291 108.097 108.800 -0.686 0.000 3.141 20 G HA2 0.290 4.243 3.960 -0.012 0.000 0.218 20 G HA3 0.290 4.243 3.960 -0.012 0.000 0.218 20 G C 0.413 174.668 174.900 -1.074 0.000 1.170 20 G CA -0.460 44.192 45.100 -0.747 0.000 0.769 20 G HN 0.337 nan 8.290 nan 0.000 0.546 21 I N 2.886 122.633 120.570 -1.372 0.000 2.752 21 I HA 0.318 4.480 4.170 -0.012 0.000 0.287 21 I C 0.799 176.712 176.117 -0.341 0.000 1.188 21 I CA 0.028 60.844 61.300 -0.806 0.000 1.427 21 I CB 0.889 38.614 38.000 -0.458 0.000 1.365 21 I HN 0.109 nan 8.210 nan 0.000 0.585 22 T N 2.069 116.512 114.554 -0.185 0.000 2.907 22 T HA 0.441 4.784 4.350 -0.012 0.000 0.290 22 T C 0.716 175.399 174.700 -0.028 0.000 1.066 22 T CA -0.677 61.370 62.100 -0.088 0.000 1.012 22 T CB 1.167 69.996 68.868 -0.066 0.000 1.184 22 T HN 0.636 nan 8.240 nan 0.000 0.522 23 E N 0.103 120.301 120.200 -0.004 0.000 2.160 23 E HA -0.184 4.159 4.350 -0.012 0.000 0.195 23 E C 1.530 178.152 176.600 0.036 0.000 0.991 23 E CA 1.336 57.751 56.400 0.025 0.000 0.810 23 E CB -0.071 29.644 29.700 0.025 0.000 0.742 23 E HN 0.583 nan 8.360 nan 0.000 0.466 24 Q N -0.736 119.077 119.800 0.022 0.000 2.360 24 Q HA 0.010 4.342 4.340 -0.012 0.000 0.202 24 Q C 1.014 177.035 176.000 0.034 0.000 0.915 24 Q CA 0.818 56.639 55.803 0.030 0.000 0.943 24 Q CB 0.772 29.521 28.738 0.018 0.000 1.064 24 Q HN 0.199 nan 8.270 nan 0.000 0.511 25 T N -4.826 109.744 114.554 0.027 0.000 3.182 25 T HA 0.162 4.505 4.350 -0.012 0.000 0.277 25 T C 1.340 176.061 174.700 0.034 0.000 1.013 25 T CA -0.340 61.779 62.100 0.031 0.000 0.900 25 T CB -0.580 68.302 68.868 0.024 0.000 1.098 25 T HN 0.170 nan 8.240 nan 0.000 0.543 26 c N 2.163 120.796 118.600 0.054 0.000 2.398 26 c HA -0.114 4.448 4.570 -0.012 0.000 0.276 26 c C 2.467 176.583 174.090 0.043 0.000 1.222 26 c CA 1.183 57.539 56.329 0.045 0.000 1.746 26 c CB -0.793 41.767 42.510 0.082 0.000 2.039 26 c HN 0.594 nan 8.230 nan 0.000 0.470 27 D N -0.081 120.397 120.400 0.130 0.000 2.097 27 D HA -0.118 4.515 4.640 -0.012 0.000 0.195 27 D C 2.285 178.644 176.300 0.098 0.000 0.989 27 D CA 0.957 55.071 54.000 0.189 0.000 0.827 27 D CB -0.557 40.346 40.800 0.171 0.000 0.966 27 D HN 0.490 nan 8.370 nan 0.000 0.456 28 R N 0.596 121.119 120.500 0.038 0.000 2.080 28 R HA -0.114 4.218 4.340 -0.012 0.000 0.236 28 R C 2.217 178.472 176.300 -0.075 0.000 1.137 28 R CA 1.120 57.214 56.100 -0.010 0.000 0.943 28 R CB -0.532 29.756 30.300 -0.019 0.000 0.846 28 R HN 0.083 nan 8.270 nan 0.000 0.431 29 V N 0.674 120.501 119.914 -0.145 0.000 2.379 29 V HA -0.204 3.909 4.120 -0.012 0.000 0.245 29 V C 2.233 178.220 176.094 -0.178 0.000 1.044 29 V CA 1.499 63.611 62.300 -0.314 0.000 1.036 29 V CB -0.118 31.306 31.823 -0.664 0.000 0.664 29 V HN 0.364 nan 8.190 nan 0.000 0.453 30 M N -0.365 119.201 119.600 -0.056 0.000 2.149 30 M HA -0.179 4.294 4.480 -0.012 0.000 0.261 30 M C 2.277 178.610 176.300 0.056 0.000 1.064 30 M CA 2.055 57.374 55.300 0.031 0.000 1.102 30 M CB -1.428 31.137 32.600 -0.059 0.000 1.369 30 M HN 0.372 nan 8.290 nan 0.000 0.408 31 R N -0.021 120.514 120.500 0.058 0.000 2.062 31 R HA -0.155 4.178 4.340 -0.012 0.000 0.229 31 R C 2.232 178.433 176.300 -0.165 0.000 1.128 31 R CA 1.550 57.636 56.100 -0.023 0.000 0.960 31 R CB -0.194 30.159 30.300 0.088 0.000 0.855 31 R HN 0.401 nan 8.270 nan 0.000 0.432 32 Q N 0.188 119.912 119.800 -0.126 0.000 2.084 32 Q HA -0.123 4.209 4.340 -0.012 0.000 0.202 32 Q C 1.796 177.695 176.000 -0.167 0.000 0.978 32 Q CA 1.588 57.306 55.803 -0.142 0.000 0.844 32 Q CB 0.174 28.823 28.738 -0.148 0.000 0.898 32 Q HN 0.297 nan 8.270 nan 0.000 0.426 33 R N -0.203 120.186 120.500 -0.184 0.000 2.323 33 R HA 0.084 4.417 4.340 -0.012 0.000 0.198 33 R C 0.191 176.389 176.300 -0.170 0.000 0.988 33 R CA 0.178 56.176 56.100 -0.170 0.000 1.041 33 R CB -0.008 30.193 30.300 -0.166 0.000 0.926 33 R HN 0.157 nan 8.270 nan 0.000 0.476 34 R N 1.350 121.698 120.500 -0.254 0.000 3.264 34 R HA -0.168 4.165 4.340 -0.012 0.000 0.251 34 R C -1.019 175.170 176.300 -0.186 0.000 0.971 34 R CA 0.132 56.007 56.100 -0.375 0.000 0.658 34 R CB -1.604 28.549 30.300 -0.246 0.000 1.095 34 R HN 0.235 nan 8.270 nan 0.000 0.443 35 I N 1.532 122.047 120.570 -0.092 0.000 2.396 35 I HA 0.106 4.268 4.170 -0.012 0.000 0.289 35 I C 1.099 177.332 176.117 0.192 0.000 1.056 35 I CA 0.332 61.639 61.300 0.012 0.000 1.365 35 I CB 1.301 39.263 38.000 -0.062 0.000 1.407 35 I HN 0.274 nan 8.210 nan 0.000 0.509 36 T N 2.115 116.746 114.554 0.128 0.000 2.916 36 T HA 0.403 4.745 4.350 -0.012 0.000 0.292 36 T C 0.762 175.468 174.700 0.011 0.000 1.064 36 T CA -0.917 61.267 62.100 0.140 0.000 1.011 36 T CB 2.152 71.117 68.868 0.162 0.000 1.152 36 T HN 0.562 nan 8.240 nan 0.000 0.510 37 R N -0.449 119.990 120.500 -0.102 0.000 2.073 37 R HA 0.080 4.413 4.340 -0.012 0.000 0.234 37 R C -0.296 175.698 176.300 -0.511 0.000 1.134 37 R CA 1.252 57.112 56.100 -0.400 0.000 0.952 37 R CB -0.131 29.764 30.300 -0.676 0.000 0.850 37 R HN 0.608 nan 8.270 nan 0.000 0.433 38 F N -1.253 118.734 119.950 0.062 0.000 2.541 38 F HA 0.377 4.896 4.527 -0.012 0.000 0.331 38 F C -1.453 174.376 175.800 0.049 0.000 1.057 38 F CA -3.022 55.008 58.000 0.051 0.000 0.975 38 F CB 0.869 39.891 39.000 0.036 0.000 1.246 38 F HN -0.178 nan 8.300 nan 0.000 0.484 39 P HA -0.042 nan 4.420 nan 0.000 0.222 39 P C 0.055 177.413 177.300 0.096 0.000 1.147 39 P CA 1.313 64.477 63.100 0.107 0.000 0.790 39 P CB -0.040 31.695 31.700 0.060 0.000 0.780 40 T N -5.633 108.999 114.554 0.130 0.000 2.888 40 T HA 0.677 5.020 4.350 -0.012 0.000 0.288 40 T C 0.395 175.177 174.700 0.136 0.000 1.063 40 T CA -0.270 61.889 62.100 0.097 0.000 1.010 40 T CB 1.771 70.669 68.868 0.051 0.000 1.214 40 T HN 0.247 nan 8.240 nan 0.000 0.533 41 G N 1.230 110.090 108.800 0.100 0.000 2.681 41 G HA2 -0.144 3.808 3.960 -0.012 0.000 0.220 41 G HA3 -0.144 3.808 3.960 -0.012 0.000 0.220 41 G C -0.073 174.912 174.900 0.142 0.000 1.353 41 G CA 0.140 45.309 45.100 0.115 0.000 0.872 41 G HN 1.072 nan 8.290 nan 0.000 0.557 42 N N 0.709 119.501 118.700 0.153 0.000 2.194 42 N HA 0.180 4.913 4.740 -0.012 0.000 0.231 42 N C -0.375 175.236 175.510 0.168 0.000 1.247 42 N CA 0.386 53.541 53.050 0.175 0.000 0.884 42 N CB 0.349 38.911 38.487 0.125 0.000 1.146 42 N HN 0.539 nan 8.380 nan 0.000 0.516 43 D N 0.480 120.969 120.400 0.147 0.000 2.302 43 D HA 0.090 4.722 4.640 -0.012 0.000 0.248 43 D C 0.121 176.400 176.300 -0.036 0.000 1.094 43 D CA -0.038 53.999 54.000 0.062 0.000 0.897 43 D CB 1.524 42.406 40.800 0.136 0.000 1.200 43 D HN 0.126 nan 8.370 nan 0.000 0.429 44 c N 2.490 121.001 118.600 -0.149 0.000 2.633 44 c HA 0.024 4.586 4.570 -0.012 0.000 0.415 44 c C 1.149 175.209 174.090 -0.050 0.000 1.393 44 c CA -0.403 55.822 56.329 -0.173 0.000 1.700 44 c CB -0.896 41.488 42.510 -0.210 0.000 2.541 44 c HN 0.484 nan 8.230 nan 0.000 0.603 45 K N 2.711 123.138 120.400 0.045 0.000 2.401 45 K HA 0.023 4.335 4.320 -0.012 0.000 0.278 45 K C 0.969 177.635 176.600 0.110 0.000 1.018 45 K CA 0.178 56.479 56.287 0.023 0.000 0.981 45 K CB 0.509 33.018 32.500 0.014 0.000 0.933 45 K HN 0.719 nan 8.250 nan 0.000 0.477 46 E N 1.440 121.659 120.200 0.032 0.000 2.076 46 E HA -0.047 4.296 4.350 -0.012 0.000 0.190 46 E C -0.264 176.412 176.600 0.125 0.000 0.979 46 E CA 0.644 57.073 56.400 0.048 0.000 0.807 46 E CB 0.387 30.083 29.700 -0.007 0.000 0.761 46 E HN 0.246 nan 8.360 nan 0.000 0.454 47 V N 1.117 121.080 119.914 0.081 0.000 2.686 47 V HA 0.378 4.490 4.120 -0.012 0.000 0.306 47 V C -1.131 174.959 176.094 -0.007 0.000 1.065 47 V CA -1.045 61.295 62.300 0.066 0.000 0.894 47 V CB 1.803 33.655 31.823 0.048 0.000 1.004 47 V HN 0.089 nan 8.190 nan 0.000 0.424 48 N N 1.350 119.996 118.700 -0.090 0.000 2.369 48 N HA 0.567 5.299 4.740 -0.012 0.000 0.287 48 N C -1.133 174.153 175.510 -0.374 0.000 1.067 48 N CA -0.226 52.665 53.050 -0.265 0.000 0.888 48 N CB 2.320 40.536 38.487 -0.451 0.000 1.616 48 N HN 0.649 nan 8.380 nan 0.000 0.482 49 T N 3.006 117.330 114.554 -0.384 0.000 2.771 49 T HA 0.478 4.821 4.350 -0.012 0.000 0.281 49 T C -0.859 173.469 174.700 -0.620 0.000 0.982 49 T CA -0.136 61.710 62.100 -0.422 0.000 0.978 49 T CB 0.082 68.681 68.868 -0.449 0.000 0.930 49 T HN 0.237 nan 8.240 nan 0.000 0.447 50 F N 2.514 122.339 119.950 -0.209 0.000 2.420 50 F HA 0.519 5.039 4.527 -0.012 0.000 0.342 50 F C 0.512 176.197 175.800 -0.192 0.000 1.113 50 F CA -1.266 56.622 58.000 -0.187 0.000 1.059 50 F CB 0.693 39.652 39.000 -0.069 0.000 1.128 50 F HN 0.373 nan 8.300 nan 0.000 0.475 51 I N 2.800 123.353 120.570 -0.029 0.000 2.371 51 I HA 0.114 4.276 4.170 -0.012 0.000 0.290 51 I C 0.436 176.589 176.117 0.060 0.000 1.028 51 I CA -0.269 61.018 61.300 -0.022 0.000 1.345 51 I CB 0.965 38.901 38.000 -0.106 0.000 1.407 51 I HN 0.577 nan 8.210 nan 0.000 0.501 52 Q N 6.340 126.186 119.800 0.077 0.000 3.026 52 Q HA 0.506 4.839 4.340 -0.012 0.000 0.258 52 Q C -0.746 175.321 176.000 0.113 0.000 1.388 52 Q CA -0.276 55.549 55.803 0.037 0.000 1.000 52 Q CB 0.254 28.997 28.738 0.008 0.000 1.634 52 Q HN 0.823 nan 8.270 nan 0.000 0.571 53 A N 2.226 125.124 122.820 0.130 0.000 2.564 53 A HA 0.445 4.757 4.320 -0.012 0.000 0.291 53 A C -1.377 176.317 177.584 0.182 0.000 1.102 53 A CA -0.987 51.177 52.037 0.212 0.000 0.660 53 A CB 0.939 20.115 19.000 0.293 0.000 1.283 53 A HN 0.648 nan 8.150 nan 0.000 0.430 54 N N 0.101 118.947 118.700 0.244 0.000 2.493 54 N HA 0.405 5.138 4.740 -0.012 0.000 0.275 54 N C 1.115 176.765 175.510 0.233 0.000 1.186 54 N CA 0.371 53.544 53.050 0.205 0.000 0.978 54 N CB 1.226 39.820 38.487 0.179 0.000 1.184 54 N HN 0.866 nan 8.380 nan 0.000 0.487 55 G N 1.463 110.387 108.800 0.207 0.000 2.446 55 G HA2 -0.316 3.636 3.960 -0.012 0.000 0.217 55 G HA3 -0.316 3.636 3.960 -0.012 0.000 0.217 55 G C 1.160 176.255 174.900 0.325 0.000 1.168 55 G CA 0.563 45.819 45.100 0.260 0.000 0.771 55 G HN 0.680 nan 8.290 nan 0.000 0.551 56 N N -0.273 118.595 118.700 0.279 0.000 2.223 56 N HA -0.087 4.646 4.740 -0.012 0.000 0.185 56 N C 1.755 177.419 175.510 0.257 0.000 1.016 56 N CA 1.134 54.325 53.050 0.235 0.000 0.863 56 N CB -0.606 37.983 38.487 0.171 0.000 0.983 56 N HN 0.693 nan 8.380 nan 0.000 0.429 57 H N -0.006 119.168 119.070 0.172 0.000 2.299 57 H HA -0.013 4.536 4.556 -0.012 0.000 0.302 57 H C 1.686 177.170 175.328 0.261 0.000 1.078 57 H CA 1.217 57.389 56.048 0.208 0.000 1.323 57 H CB 0.231 30.134 29.762 0.236 0.000 1.381 57 H HN -0.079 nan 8.280 nan 0.000 0.498 58 V N 1.408 121.461 119.914 0.232 0.000 2.392 58 V HA -0.262 3.851 4.120 -0.012 0.000 0.249 58 V C 2.547 178.713 176.094 0.120 0.000 1.059 58 V CA 1.786 64.130 62.300 0.073 0.000 1.051 58 V CB -0.570 31.325 31.823 0.120 0.000 0.658 58 V HN 0.433 nan 8.190 nan 0.000 0.455 59 R N 0.432 121.041 120.500 0.182 0.000 2.139 59 R HA -0.202 4.131 4.340 -0.012 0.000 0.243 59 R C 2.409 178.686 176.300 -0.037 0.000 1.145 59 R CA 1.997 58.131 56.100 0.058 0.000 0.976 59 R CB -0.781 29.531 30.300 0.020 0.000 0.866 59 R HN 0.786 nan 8.270 nan 0.000 0.449 60 T N -1.972 112.614 114.554 0.053 0.000 2.977 60 T HA -0.035 4.307 4.350 -0.012 0.000 0.271 60 T C 1.863 176.573 174.700 0.015 0.000 1.105 60 T CA 0.904 63.026 62.100 0.036 0.000 1.116 60 T CB -0.235 68.716 68.868 0.138 0.000 0.878 60 T HN -0.027 nan 8.240 nan 0.000 0.509 61 V N 0.629 120.554 119.914 0.019 0.000 2.594 61 V HA -0.123 3.989 4.120 -0.012 0.000 0.253 61 V C 2.757 178.759 176.094 -0.154 0.000 1.069 61 V CA 1.239 63.538 62.300 -0.002 0.000 1.082 61 V CB -0.859 30.962 31.823 -0.003 0.000 0.680 61 V HN 0.678 nan 8.190 nan 0.000 0.469 62 c N 0.131 118.571 118.600 -0.267 0.000 2.696 62 c HA 0.096 4.659 4.570 -0.012 0.000 0.264 62 c C 1.903 175.729 174.090 -0.441 0.000 1.288 62 c CA 0.812 56.837 56.329 -0.507 0.000 1.717 62 c CB -1.113 41.135 42.510 -0.436 0.000 1.893 62 c HN 0.698 nan 8.230 nan 0.000 0.577 63 T N -3.160 111.232 114.554 -0.271 0.000 3.448 63 T HA 0.522 4.865 4.350 -0.012 0.000 0.271 63 T C 0.911 175.543 174.700 -0.113 0.000 1.002 63 T CA 0.700 62.675 62.100 -0.210 0.000 0.995 63 T CB 0.197 68.932 68.868 -0.222 0.000 1.153 63 T HN 0.575 nan 8.240 nan 0.000 0.510 64 G N 0.383 109.136 108.800 -0.078 0.000 2.336 64 G HA2 -0.096 3.857 3.960 -0.012 0.000 0.194 64 G HA3 -0.096 3.857 3.960 -0.012 0.000 0.194 64 G C 0.953 175.870 174.900 0.028 0.000 0.999 64 G CA -0.153 44.940 45.100 -0.012 0.000 0.669 64 G HN 0.945 nan 8.290 nan 0.000 0.482 65 G N 0.438 109.257 108.800 0.032 0.000 3.233 65 G HA2 0.588 4.541 3.960 -0.012 0.000 0.227 65 G HA3 0.588 4.541 3.960 -0.012 0.000 0.227 65 G C 0.622 175.592 174.900 0.117 0.000 1.175 65 G CA 1.048 46.199 45.100 0.085 0.000 0.781 65 G HN 1.349 nan 8.290 nan 0.000 0.542 66 G N -1.382 107.492 108.800 0.124 0.000 2.725 66 G HA2 0.518 4.471 3.960 -0.012 0.000 0.288 66 G HA3 0.518 4.471 3.960 -0.012 0.000 0.288 66 G C -1.337 173.705 174.900 0.236 0.000 1.399 66 G CA -0.427 44.789 45.100 0.193 0.000 0.859 66 G HN -0.010 nan 8.290 nan 0.000 0.479 67 T N 0.843 115.500 114.554 0.173 0.000 2.770 67 T HA 0.397 4.740 4.350 -0.012 0.000 0.283 67 T C 0.399 175.027 174.700 -0.120 0.000 0.988 67 T CA -0.475 61.658 62.100 0.055 0.000 0.957 67 T CB 1.157 70.036 68.868 0.018 0.000 0.930 67 T HN 0.510 nan 8.240 nan 0.000 0.443 68 R N 2.482 122.792 120.500 -0.317 0.000 2.623 68 R HA 0.037 4.370 4.340 -0.012 0.000 0.271 68 R C 1.228 177.340 176.300 -0.313 0.000 1.043 68 R CA -0.266 55.452 56.100 -0.638 0.000 1.083 68 R CB 0.489 30.450 30.300 -0.565 0.000 0.974 68 R HN 0.582 nan 8.270 nan 0.000 0.436 69 Q N 0.689 120.314 119.800 -0.292 0.000 1.993 69 Q HA -0.096 4.237 4.340 -0.012 0.000 0.202 69 Q C 0.637 176.573 176.000 -0.107 0.000 0.984 69 Q CA 1.886 57.591 55.803 -0.163 0.000 0.837 69 Q CB 0.027 28.682 28.738 -0.139 0.000 0.902 69 Q HN 0.694 nan 8.270 nan 0.000 0.423 70 T N 0.256 114.751 114.554 -0.097 0.000 3.634 70 T HA 0.307 4.650 4.350 -0.012 0.000 0.319 70 T C -0.954 173.703 174.700 -0.071 0.000 0.773 70 T CA 0.084 62.121 62.100 -0.107 0.000 1.085 70 T CB 0.201 68.986 68.868 -0.138 0.000 1.025 70 T HN 0.181 nan 8.240 nan 0.000 0.483 71 D N 2.670 123.035 120.400 -0.057 0.000 4.712 71 D HA -0.176 4.457 4.640 -0.012 0.000 0.152 71 D C -0.128 176.137 176.300 -0.058 0.000 0.671 71 D CA 1.532 55.498 54.000 -0.057 0.000 1.339 71 D CB -0.919 39.842 40.800 -0.065 0.000 0.833 71 D HN 0.699 nan 8.370 nan 0.000 0.540 72 N N 0.647 119.303 118.700 -0.074 0.000 2.540 72 N HA 0.502 5.235 4.740 -0.012 0.000 0.275 72 N C 0.532 175.985 175.510 -0.096 0.000 1.053 72 N CA 0.764 53.773 53.050 -0.068 0.000 0.876 72 N CB 1.380 39.832 38.487 -0.058 0.000 1.284 72 N HN 0.409 nan 8.380 nan 0.000 0.518 73 R N 1.958 122.409 120.500 -0.083 0.000 2.241 73 R HA -0.075 4.257 4.340 -0.012 0.000 0.224 73 R C 1.551 177.792 176.300 -0.097 0.000 1.101 73 R CA 2.209 58.243 56.100 -0.109 0.000 0.995 73 R CB -1.744 28.521 30.300 -0.059 0.000 0.870 73 R HN 0.775 nan 8.270 nan 0.000 0.463 74 D N 0.078 120.462 120.400 -0.027 0.000 2.323 74 D HA 0.326 4.958 4.640 -0.012 0.000 0.209 74 D C 0.891 177.256 176.300 0.108 0.000 0.973 74 D CA 0.392 54.436 54.000 0.073 0.000 0.874 74 D CB -0.050 40.791 40.800 0.069 0.000 0.930 74 D HN 0.503 nan 8.370 nan 0.000 0.521 75 L N 0.321 121.520 121.223 -0.040 0.000 2.305 75 L HA 0.509 4.842 4.340 -0.012 0.000 0.281 75 L C -1.036 175.722 176.870 -0.187 0.000 1.085 75 L CA -0.738 54.084 54.840 -0.031 0.000 0.813 75 L CB 1.214 43.230 42.059 -0.072 0.000 1.157 75 L HN 0.256 nan 8.230 nan 0.000 0.436 76 Y N 3.053 123.323 120.300 -0.050 0.000 2.350 76 Y HA 0.410 4.959 4.550 -0.002 0.000 0.338 76 Y C 0.175 176.050 175.900 -0.042 0.000 0.961 76 Y CA -0.578 57.498 58.100 -0.040 0.000 1.100 76 Y CB 2.172 40.609 38.460 -0.039 0.000 1.179 76 Y HN 0.496 nan 8.280 nan 0.000 0.454 77 M N 3.977 123.622 119.600 0.075 0.000 2.188 77 M HA 0.348 4.821 4.480 -0.012 0.000 0.357 77 M C -0.087 176.277 176.300 0.107 0.000 1.204 77 M CA -0.522 54.812 55.300 0.056 0.000 1.095 77 M CB 0.698 33.308 32.600 0.017 0.000 1.604 77 M HN 0.783 nan 8.290 nan 0.000 0.464 78 S N 3.335 119.109 115.700 0.123 0.000 2.560 78 S HA 0.101 4.564 4.470 -0.012 0.000 0.284 78 S C 0.305 175.007 174.600 0.169 0.000 1.327 78 S CA -0.170 58.147 58.200 0.194 0.000 1.055 78 S CB 0.343 63.749 63.200 0.343 0.000 0.868 78 S HN 0.923 nan 8.310 nan 0.000 0.506 79 N N 1.462 120.257 118.700 0.158 0.000 2.300 79 N HA -0.010 4.722 4.740 -0.012 0.000 0.179 79 N C -0.420 175.148 175.510 0.096 0.000 1.016 79 N CA 0.823 53.938 53.050 0.108 0.000 0.876 79 N CB 0.007 38.546 38.487 0.086 0.000 0.979 79 N HN 0.617 nan 8.380 nan 0.000 0.432 80 D N 0.848 121.315 120.400 0.113 0.000 2.294 80 D HA 0.153 4.785 4.640 -0.012 0.000 0.250 80 D C 0.076 176.407 176.300 0.053 0.000 1.058 80 D CA -0.217 53.793 54.000 0.016 0.000 0.950 80 D CB 0.732 41.459 40.800 -0.122 0.000 1.158 80 D HN -0.038 nan 8.370 nan 0.000 0.453 81 Q N 0.567 120.363 119.800 -0.008 0.000 2.352 81 Q HA 0.316 4.648 4.340 -0.012 0.000 0.260 81 Q C -0.605 175.352 176.000 -0.071 0.000 0.976 81 Q CA 0.217 56.049 55.803 0.049 0.000 0.881 81 Q CB 0.682 29.434 28.738 0.023 0.000 1.235 81 Q HN 0.337 nan 8.270 nan 0.000 0.419 82 F N -0.405 119.571 119.950 0.043 0.000 2.546 82 F HA 0.262 4.779 4.527 -0.017 0.000 0.320 82 F C 0.530 176.351 175.800 0.036 0.000 1.076 82 F CA -0.808 57.210 58.000 0.031 0.000 0.928 82 F CB 1.862 40.872 39.000 0.017 0.000 1.189 82 F HN 0.195 nan 8.300 nan 0.000 0.465 83 T N 3.203 117.878 114.554 0.202 0.000 2.794 83 T HA 0.478 4.821 4.350 -0.012 0.000 0.296 83 T C -0.431 174.349 174.700 0.134 0.000 0.949 83 T CA -0.458 61.720 62.100 0.130 0.000 1.101 83 T CB 0.569 69.480 68.868 0.071 0.000 0.905 83 T HN 0.462 nan 8.240 nan 0.000 0.516 84 V N 2.117 122.093 119.914 0.104 0.000 2.715 84 V HA 0.709 4.821 4.120 -0.012 0.000 0.310 84 V C -0.643 175.482 176.094 0.051 0.000 1.054 84 V CA -1.059 61.279 62.300 0.063 0.000 0.928 84 V CB 1.789 33.642 31.823 0.049 0.000 1.007 84 V HN 0.708 nan 8.190 nan 0.000 0.437 85 I N 2.716 123.317 120.570 0.052 0.000 2.389 85 I HA 0.388 4.550 4.170 -0.012 0.000 0.288 85 I C -0.053 176.102 176.117 0.062 0.000 0.999 85 I CA -0.007 61.333 61.300 0.067 0.000 1.129 85 I CB 1.999 40.046 38.000 0.077 0.000 1.288 85 I HN 0.752 nan 8.210 nan 0.000 0.444 86 T N 5.306 119.887 114.554 0.044 0.000 2.744 86 T HA 0.262 4.605 4.350 -0.012 0.000 0.291 86 T C -0.165 174.567 174.700 0.053 0.000 0.957 86 T CA -0.192 61.922 62.100 0.022 0.000 1.002 86 T CB 0.427 69.316 68.868 0.035 0.000 0.919 86 T HN 0.543 nan 8.240 nan 0.000 0.468 87 c N 4.294 122.911 118.600 0.028 0.000 2.255 87 c HA 0.595 5.158 4.570 -0.012 0.000 0.326 87 c C 0.871 175.080 174.090 0.197 0.000 1.258 87 c CA -0.745 55.627 56.329 0.073 0.000 1.676 87 c CB -0.382 42.051 42.510 -0.129 0.000 2.314 87 c HN 0.826 nan 8.230 nan 0.000 0.509 88 T N 4.280 119.012 114.554 0.296 0.000 2.792 88 T HA 0.363 4.705 4.350 -0.012 0.000 0.280 88 T C -0.295 174.533 174.700 0.213 0.000 0.990 88 T CA -0.356 61.888 62.100 0.241 0.000 0.960 88 T CB 1.129 70.065 68.868 0.113 0.000 0.939 88 T HN 0.489 nan 8.240 nan 0.000 0.439 89 L N 3.918 125.170 121.223 0.048 0.000 2.462 89 L HA 0.304 4.637 4.340 -0.012 0.000 0.272 89 L C 1.365 178.106 176.870 -0.215 0.000 1.166 89 L CA 0.563 55.177 54.840 -0.376 0.000 0.880 89 L CB 0.249 42.095 42.059 -0.356 0.000 1.142 89 L HN 0.609 nan 8.230 nan 0.000 0.473 90 R N 1.596 121.948 120.500 -0.245 0.000 2.167 90 R HA 0.224 4.556 4.340 -0.012 0.000 0.201 90 R C -0.155 176.066 176.300 -0.131 0.000 1.024 90 R CA 0.786 56.809 56.100 -0.128 0.000 1.053 90 R CB 0.411 30.656 30.300 -0.091 0.000 0.987 90 R HN 0.872 nan 8.270 nan 0.000 0.493 91 S N -1.961 113.627 115.700 -0.187 0.000 2.611 91 S HA 0.608 5.071 4.470 -0.012 0.000 0.268 91 S C -0.671 173.822 174.600 -0.178 0.000 1.156 91 S CA -0.242 57.872 58.200 -0.144 0.000 0.817 91 S CB 1.771 64.915 63.200 -0.093 0.000 1.122 91 S HN 0.426 nan 8.310 nan 0.000 0.466 92 G N 0.691 109.415 108.800 -0.127 0.000 2.712 92 G HA2 0.054 4.007 3.960 -0.012 0.000 0.686 92 G HA3 0.054 4.007 3.960 -0.012 0.000 0.686 92 G C -0.264 174.561 174.900 -0.126 0.000 1.181 92 G CA 0.067 45.093 45.100 -0.123 0.000 0.762 92 G HN 0.773 nan 8.290 nan 0.000 0.641 93 E N 0.242 120.386 120.200 -0.094 0.000 2.391 93 E HA 0.112 4.454 4.350 -0.012 0.000 0.206 93 E C 1.147 177.699 176.600 -0.081 0.000 0.851 93 E CA 0.343 56.699 56.400 -0.073 0.000 1.059 93 E CB 0.919 30.598 29.700 -0.034 0.000 1.065 93 E HN 0.535 nan 8.360 nan 0.000 0.512 94 R N 0.511 120.961 120.500 -0.083 0.000 2.771 94 R HA 0.337 4.670 4.340 -0.012 0.000 0.274 94 R C -0.588 175.652 176.300 -0.101 0.000 0.987 94 R CA -0.763 55.292 56.100 -0.075 0.000 0.908 94 R CB 1.689 31.993 30.300 0.006 0.000 1.213 94 R HN 0.090 nan 8.270 nan 0.000 0.468 95 H N 2.310 121.402 119.070 0.037 0.000 2.871 95 H HA 0.016 4.564 4.556 -0.013 0.000 0.355 95 H C -1.590 173.753 175.328 0.024 0.000 1.092 95 H CA -0.730 55.339 56.048 0.036 0.000 1.420 95 H CB 0.682 30.467 29.762 0.038 0.000 1.400 95 H HN 0.347 nan 8.280 nan 0.000 0.604 96 P HA 0.093 nan 4.420 nan 0.000 0.249 96 P C 0.060 177.415 177.300 0.092 0.000 1.583 96 P CA 0.006 63.198 63.100 0.152 0.000 0.988 96 P CB 0.230 31.985 31.700 0.093 0.000 1.530 97 N N -0.548 118.171 118.700 0.032 0.000 2.235 97 N HA 0.051 4.783 4.740 -0.012 0.000 0.209 97 N C -0.123 175.353 175.510 -0.057 0.000 1.122 97 N CA -0.053 52.991 53.050 -0.009 0.000 0.845 97 N CB -0.137 38.336 38.487 -0.024 0.000 1.004 97 N HN 0.159 nan 8.380 nan 0.000 0.499 98 c N 2.068 120.629 118.600 -0.064 0.000 2.627 98 c HA 0.320 4.882 4.570 -0.012 0.000 0.404 98 c C 0.879 174.913 174.090 -0.092 0.000 1.340 98 c CA -0.740 55.502 56.329 -0.145 0.000 1.758 98 c CB -1.064 41.396 42.510 -0.083 0.000 2.501 98 c HN 0.170 nan 8.230 nan 0.000 0.588 99 R N 2.307 122.630 120.500 -0.294 0.000 2.534 99 R HA 0.620 4.953 4.340 -0.012 0.000 0.301 99 R C -1.503 174.562 176.300 -0.392 0.000 0.961 99 R CA -0.436 55.559 56.100 -0.175 0.000 0.871 99 R CB 1.619 31.866 30.300 -0.089 0.000 1.170 99 R HN 0.675 nan 8.270 nan 0.000 0.446 100 Y N 0.969 121.280 120.300 0.019 0.000 2.536 100 Y HA 0.418 4.960 4.550 -0.013 0.000 0.347 100 Y C 0.123 176.038 175.900 0.027 0.000 1.000 100 Y CA -1.165 56.950 58.100 0.025 0.000 1.051 100 Y CB 1.882 40.371 38.460 0.048 0.000 1.259 100 Y HN 0.433 nan 8.280 nan 0.000 0.468 101 R N 0.726 121.332 120.500 0.176 0.000 2.474 101 R HA 0.831 5.164 4.340 -0.012 0.000 0.295 101 R C -0.321 176.064 176.300 0.142 0.000 0.980 101 R CA -0.942 55.234 56.100 0.126 0.000 0.934 101 R CB 1.327 31.670 30.300 0.073 0.000 1.101 101 R HN 0.774 nan 8.270 nan 0.000 0.469 102 G N 1.508 110.373 108.800 0.108 0.000 2.388 102 G HA2 0.433 4.386 3.960 -0.012 0.000 0.330 102 G HA3 0.433 4.386 3.960 -0.012 0.000 0.330 102 G C -1.291 173.648 174.900 0.065 0.000 1.142 102 G CA -0.837 44.317 45.100 0.091 0.000 0.908 102 G HN 0.545 nan 8.290 nan 0.000 0.473 103 K N 1.063 121.500 120.400 0.061 0.000 2.541 103 K HA 0.272 4.584 4.320 -0.012 0.000 0.250 103 K C -0.583 176.044 176.600 0.045 0.000 0.950 103 K CA -0.625 55.691 56.287 0.048 0.000 0.805 103 K CB 1.919 34.448 32.500 0.048 0.000 1.166 103 K HN 0.559 nan 8.250 nan 0.000 0.430 104 E N 2.668 122.890 120.200 0.038 0.000 2.301 104 E HA 0.289 4.632 4.350 -0.012 0.000 0.275 104 E C -1.148 175.477 176.600 0.041 0.000 1.030 104 E CA -0.274 56.148 56.400 0.037 0.000 0.852 104 E CB 1.019 30.734 29.700 0.025 0.000 1.060 104 E HN 0.699 nan 8.360 nan 0.000 0.401 105 S N 2.045 117.775 115.700 0.050 0.000 2.607 105 S HA 0.409 4.872 4.470 -0.012 0.000 0.273 105 S C -0.943 173.698 174.600 0.068 0.000 1.148 105 S CA -0.998 57.234 58.200 0.055 0.000 0.833 105 S CB 1.687 64.923 63.200 0.059 0.000 1.130 105 S HN 0.310 nan 8.310 nan 0.000 0.470 106 S N 0.387 116.126 115.700 0.065 0.000 2.456 106 S HA 0.695 5.157 4.470 -0.012 0.000 0.316 106 S C -0.733 173.922 174.600 0.090 0.000 1.089 106 S CA -0.718 57.529 58.200 0.077 0.000 1.101 106 S CB -0.004 63.228 63.200 0.053 0.000 0.995 106 S HN 0.709 nan 8.310 nan 0.000 0.468 107 R N 2.708 123.286 120.500 0.130 0.000 2.774 107 R HA 0.466 4.799 4.340 -0.012 0.000 0.272 107 R C -1.070 175.336 176.300 0.176 0.000 1.000 107 R CA -1.213 54.966 56.100 0.131 0.000 0.906 107 R CB 1.170 31.550 30.300 0.132 0.000 1.227 107 R HN 0.455 nan 8.270 nan 0.000 0.468 108 K N 2.536 123.020 120.400 0.141 0.000 2.249 108 K HA 0.290 4.602 4.320 -0.012 0.000 0.280 108 K C 0.461 177.138 176.600 0.128 0.000 1.033 108 K CA -0.223 56.164 56.287 0.167 0.000 0.946 108 K CB 0.764 33.331 32.500 0.112 0.000 1.005 108 K HN 0.528 nan 8.250 nan 0.000 0.469 109 I N -1.071 119.579 120.570 0.133 0.000 2.428 109 I HA 0.371 4.533 4.170 -0.012 0.000 0.296 109 I C -0.327 175.761 176.117 -0.048 0.000 0.985 109 I CA -1.143 60.177 61.300 0.033 0.000 1.260 109 I CB 1.452 39.469 38.000 0.029 0.000 1.389 109 I HN 0.013 nan 8.210 nan 0.000 0.484 110 V N 6.392 126.195 119.914 -0.186 0.000 2.357 110 V HA 0.465 4.577 4.120 -0.012 0.000 0.284 110 V C 0.075 176.044 176.094 -0.208 0.000 1.018 110 V CA -0.527 61.677 62.300 -0.160 0.000 0.841 110 V CB 1.410 33.132 31.823 -0.168 0.000 0.991 110 V HN 0.621 nan 8.190 nan 0.000 0.437 111 V N 3.489 123.364 119.914 -0.065 0.000 2.680 111 V HA 0.769 4.881 4.120 -0.012 0.000 0.309 111 V C 0.394 176.502 176.094 0.022 0.000 1.052 111 V CA -0.737 61.539 62.300 -0.040 0.000 0.908 111 V CB 2.193 33.976 31.823 -0.066 0.000 1.001 111 V HN 0.961 nan 8.190 nan 0.000 0.431 112 A N 2.929 125.772 122.820 0.039 0.000 2.366 112 A HA 0.530 4.843 4.320 -0.012 0.000 0.272 112 A C -0.187 177.424 177.584 0.046 0.000 1.135 112 A CA -0.128 51.969 52.037 0.101 0.000 0.804 112 A CB 0.006 19.109 19.000 0.173 0.000 1.064 112 A HN 0.874 nan 8.150 nan 0.000 0.499 113 c N 2.169 120.822 118.600 0.089 0.000 2.351 113 c HA 0.491 5.054 4.570 -0.012 0.000 0.326 113 c C 0.237 174.357 174.090 0.051 0.000 1.272 113 c CA -0.597 55.721 56.329 -0.019 0.000 1.650 113 c CB 0.486 42.866 42.510 -0.216 0.000 2.257 113 c HN 0.854 nan 8.230 nan 0.000 0.505 114 E N 2.098 122.333 120.200 0.059 0.000 2.070 114 E HA 0.455 4.797 4.350 -0.012 0.000 0.261 114 E C 0.895 177.554 176.600 0.099 0.000 0.926 114 E CA 0.233 56.692 56.400 0.099 0.000 0.760 114 E CB 0.999 30.773 29.700 0.123 0.000 1.133 114 E HN 1.028 nan 8.360 nan 0.000 0.420 115 G N 4.248 113.073 108.800 0.042 0.000 2.596 115 G HA2 -0.445 3.508 3.960 -0.012 0.000 0.304 115 G HA3 -0.445 3.508 3.960 -0.012 0.000 0.304 115 G C 0.764 175.564 174.900 -0.167 0.000 1.189 115 G CA 0.678 45.765 45.100 -0.021 0.000 0.986 115 G HN 0.693 nan 8.290 nan 0.000 0.548 116 E N -0.359 119.653 120.200 -0.313 0.000 2.489 116 E HA 0.255 4.598 4.350 -0.012 0.000 0.193 116 E C 0.077 176.224 176.600 -0.755 0.000 1.057 116 E CA -0.064 55.973 56.400 -0.606 0.000 0.866 116 E CB 0.082 29.308 29.700 -0.791 0.000 0.916 116 E HN 0.529 nan 8.360 nan 0.000 0.500 117 W N 1.980 123.144 121.300 -0.227 0.000 2.532 117 W HA 0.379 5.032 4.660 -0.012 0.000 0.321 117 W C -2.507 173.886 176.519 -0.210 0.000 1.037 117 W CA -3.148 54.028 57.345 -0.282 0.000 1.220 117 W CB 1.075 30.369 29.460 -0.278 0.000 1.361 117 W HN -0.165 nan 8.180 nan 0.000 0.468 118 P HA 0.105 nan 4.420 nan 0.000 0.268 118 P C 0.058 177.125 177.300 -0.388 0.000 1.204 118 P CA 0.425 63.290 63.100 -0.392 0.000 0.768 118 P CB 1.440 32.657 31.700 -0.805 0.000 0.842 119 A N 2.665 125.251 122.820 -0.391 0.000 2.141 119 A HA 0.193 4.505 4.320 -0.012 0.000 0.201 119 A C 0.294 177.630 177.584 -0.413 0.000 1.344 119 A CA 0.579 52.461 52.037 -0.258 0.000 0.971 119 A CB 0.103 19.052 19.000 -0.085 0.000 1.035 119 A HN 0.605 nan 8.150 nan 0.000 0.480 120 H N -2.205 116.894 119.070 0.049 0.000 3.038 120 H HA 0.252 4.800 4.556 -0.013 0.000 0.362 120 H C -2.102 173.377 175.328 0.252 0.000 1.167 120 H CA -0.545 55.660 56.048 0.262 0.000 1.197 120 H CB 1.207 31.053 29.762 0.139 0.000 1.840 120 H HN 0.220 nan 8.280 nan 0.000 0.540 121 Y N 2.311 122.721 120.300 0.182 0.000 2.425 121 Y HA 0.080 4.627 4.550 -0.006 0.000 0.347 121 Y C 1.168 177.024 175.900 -0.074 0.000 0.976 121 Y CA -0.099 57.943 58.100 -0.096 0.000 1.190 121 Y CB 0.708 38.695 38.460 -0.789 0.000 1.136 121 Y HN 0.724 nan 8.280 nan 0.000 0.517 122 E N 5.291 125.259 120.200 -0.386 0.000 2.030 122 E HA 0.088 4.431 4.350 -0.012 0.000 0.189 122 E C -0.191 176.176 176.600 -0.387 0.000 0.974 122 E CA 1.050 57.291 56.400 -0.265 0.000 0.807 122 E CB 0.289 29.879 29.700 -0.183 0.000 0.771 122 E HN 0.762 nan 8.360 nan 0.000 0.451 123 R N -2.603 117.488 120.500 -0.682 0.000 2.780 123 R HA 0.560 4.892 4.340 -0.012 0.000 0.280 123 R C -0.934 175.068 176.300 -0.496 0.000 1.016 123 R CA -0.648 55.163 56.100 -0.481 0.000 0.854 123 R CB 0.378 30.567 30.300 -0.185 0.000 1.293 123 R HN 0.091 nan 8.270 nan 0.000 0.483 124 G N 0.666 109.402 108.800 -0.106 0.000 2.513 124 G HA2 0.577 4.529 3.960 -0.012 0.000 0.317 124 G HA3 0.577 4.529 3.960 -0.012 0.000 0.317 124 G C -0.669 174.248 174.900 0.027 0.000 1.277 124 G CA -0.479 44.639 45.100 0.031 0.000 0.955 124 G HN 0.776 nan 8.290 nan 0.000 0.484 125 V N 0.049 119.980 119.914 0.027 0.000 2.919 125 V HA 0.799 4.912 4.120 -0.012 0.000 0.316 125 V C -0.382 175.738 176.094 0.043 0.000 1.077 125 V CA -1.293 61.022 62.300 0.025 0.000 0.977 125 V CB 1.862 33.689 31.823 0.007 0.000 1.039 125 V HN 0.616 nan 8.190 nan 0.000 0.441 126 I N 2.915 123.506 120.570 0.035 0.000 2.382 126 I HA 0.586 4.749 4.170 -0.012 0.000 0.286 126 I C 0.103 176.237 176.117 0.027 0.000 1.002 126 I CA -1.026 60.297 61.300 0.037 0.000 1.135 126 I CB 1.536 39.558 38.000 0.036 0.000 1.288 126 I HN 0.751 nan 8.210 nan 0.000 0.448 127 V N 0.000 119.931 119.914 0.028 0.000 2.409 127 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 127 V CA 0.000 62.313 62.300 0.022 0.000 1.235 127 V CB 0.000 31.836 31.823 0.021 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556