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 3ogn_1_A DATA FIRST_RESID 2 DATA SEQUENCE VTPRRDAEYP PPELLEALKP LHDIcAKKTG VTDEAIIEFS DGKIHEDEKL DATA SEQUENCE KcYMNcLFHE AKVVDDNGDV HLEKLHDSLP NSMHDIAMHM GKRcLYPEGE DATA SEQUENCE NLcEKAFWLH KcWKQADPKH YFLV 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.075 176.094 -0.032 0.000 1.182 2 V CA 0.000 62.279 62.300 -0.036 0.000 1.235 2 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 3 T N 5.069 119.601 114.554 -0.036 0.000 2.870 3 T HA 0.455 4.802 4.350 -0.005 0.000 0.300 3 T C -2.380 172.304 174.700 -0.026 0.000 0.989 3 T CA -0.114 61.973 62.100 -0.022 0.000 1.139 3 T CB 1.094 69.950 68.868 -0.021 0.000 0.920 3 T HN 0.408 nan 8.240 nan 0.000 0.537 4 P HA 0.074 nan 4.420 nan 0.000 0.264 4 P C -0.223 177.086 177.300 0.015 0.000 1.183 4 P CA -0.181 62.942 63.100 0.038 0.000 0.763 4 P CB 0.427 32.184 31.700 0.096 0.000 0.807 5 R N 4.176 124.676 120.500 -0.001 0.000 2.267 5 R HA 0.251 4.588 4.340 -0.005 0.000 0.319 5 R C -0.457 175.931 176.300 0.146 0.000 1.067 5 R CA -0.303 55.809 56.100 0.020 0.000 0.936 5 R CB 0.295 30.536 30.300 -0.098 0.000 1.006 5 R HN 0.349 nan 8.270 nan 0.000 0.452 6 R N 4.314 124.863 120.500 0.083 0.000 2.625 6 R HA 0.213 4.550 4.340 -0.005 0.000 0.286 6 R C -1.428 174.890 176.300 0.031 0.000 1.406 6 R CA -0.756 55.376 56.100 0.054 0.000 1.052 6 R CB 1.179 31.494 30.300 0.025 0.000 1.203 6 R HN 0.897 nan 8.270 nan 0.000 0.502 7 D N -0.153 120.269 120.400 0.036 0.000 2.812 7 D HA 0.340 4.977 4.640 -0.005 0.000 0.318 7 D C 0.581 176.885 176.300 0.005 0.000 1.234 7 D CA -0.627 53.386 54.000 0.023 0.000 0.989 7 D CB 0.174 40.996 40.800 0.038 0.000 1.442 7 D HN 0.057 nan 8.370 nan 0.000 0.537 8 A N -0.772 122.051 122.820 0.005 0.000 2.067 8 A HA -0.068 4.249 4.320 -0.005 0.000 0.219 8 A C 1.546 179.124 177.584 -0.010 0.000 1.158 8 A CA 1.403 53.434 52.037 -0.009 0.000 0.661 8 A CB -0.690 18.307 19.000 -0.004 0.000 0.801 8 A HN 0.580 nan 8.150 nan 0.000 0.452 9 E N -3.342 116.870 120.200 0.021 0.000 2.431 9 E HA 0.192 4.539 4.350 -0.005 0.000 0.200 9 E C -0.667 175.970 176.600 0.062 0.000 0.995 9 E CA 0.022 56.445 56.400 0.038 0.000 0.915 9 E CB 0.390 30.128 29.700 0.063 0.000 0.930 9 E HN 0.613 nan 8.360 nan 0.000 0.496 10 Y N 0.508 120.769 120.300 -0.064 0.000 2.433 10 Y HA 0.299 4.846 4.550 -0.005 0.000 0.337 10 Y C -2.801 172.996 175.900 -0.171 0.000 1.026 10 Y CA -2.931 55.113 58.100 -0.092 0.000 1.037 10 Y CB 1.736 40.196 38.460 0.001 0.000 1.245 10 Y HN -0.179 nan 8.280 nan 0.000 0.443 11 P HA 0.104 nan 4.420 nan 0.000 0.268 11 P C -2.705 174.174 177.300 -0.700 0.000 1.208 11 P CA -0.836 61.368 63.100 -1.493 0.000 0.777 11 P CB 0.143 30.728 31.700 -1.858 0.000 0.875 12 P HA 0.017 nan 4.420 nan 0.000 0.263 12 P C -1.711 175.477 177.300 -0.186 0.000 1.195 12 P CA -0.869 62.103 63.100 -0.212 0.000 0.762 12 P CB -0.380 31.256 31.700 -0.107 0.000 0.799 13 P HA -0.198 nan 4.420 nan 0.000 0.219 13 P C 1.241 178.503 177.300 -0.064 0.000 1.146 13 P CA 1.461 64.503 63.100 -0.097 0.000 0.808 13 P CB -0.051 31.610 31.700 -0.065 0.000 0.779 14 E N 0.100 120.272 120.200 -0.047 0.000 2.152 14 E HA -0.138 4.210 4.350 -0.005 0.000 0.192 14 E C 1.983 178.575 176.600 -0.014 0.000 0.983 14 E CA 0.767 57.153 56.400 -0.023 0.000 0.818 14 E CB -1.240 28.452 29.700 -0.013 0.000 0.758 14 E HN 0.175 nan 8.360 nan 0.000 0.467 15 L N 1.111 122.319 121.223 -0.024 0.000 2.044 15 L HA -0.018 4.320 4.340 -0.005 0.000 0.205 15 L C 2.489 179.370 176.870 0.017 0.000 1.075 15 L CA 1.310 56.155 54.840 0.010 0.000 0.747 15 L CB -0.611 41.463 42.059 0.024 0.000 0.903 15 L HN 0.073 nan 8.230 nan 0.000 0.435 16 L N -0.479 120.723 121.223 -0.036 0.000 2.042 16 L HA -0.261 4.077 4.340 -0.005 0.000 0.210 16 L C 2.584 179.455 176.870 0.003 0.000 1.076 16 L CA 1.848 56.674 54.840 -0.024 0.000 0.749 16 L CB -0.679 41.323 42.059 -0.094 0.000 0.893 16 L HN 0.433 nan 8.230 nan 0.000 0.432 17 E N 0.221 120.417 120.200 -0.007 0.000 2.077 17 E HA -0.250 4.097 4.350 -0.005 0.000 0.193 17 E C 2.227 178.842 176.600 0.025 0.000 0.989 17 E CA 1.259 57.662 56.400 0.007 0.000 0.800 17 E CB -0.024 29.676 29.700 -0.001 0.000 0.746 17 E HN 0.469 nan 8.360 nan 0.000 0.452 18 A N 0.579 123.416 122.820 0.028 0.000 1.969 18 A HA -0.109 4.208 4.320 -0.005 0.000 0.218 18 A C 2.111 179.728 177.584 0.055 0.000 1.169 18 A CA 0.887 52.947 52.037 0.038 0.000 0.635 18 A CB -0.449 18.573 19.000 0.037 0.000 0.810 18 A HN 0.293 nan 8.150 nan 0.000 0.445 19 L N -1.077 120.187 121.223 0.068 0.000 2.291 19 L HA -0.104 4.233 4.340 -0.005 0.000 0.214 19 L C 2.452 179.392 176.870 0.117 0.000 1.120 19 L CA 1.165 56.060 54.840 0.092 0.000 0.799 19 L CB -0.263 41.865 42.059 0.116 0.000 0.925 19 L HN 0.277 nan 8.230 nan 0.000 0.446 20 K N 1.154 121.612 120.400 0.096 0.000 2.009 20 K HA -0.145 4.172 4.320 -0.005 0.000 0.210 20 K C -0.618 176.074 176.600 0.154 0.000 1.049 20 K CA 1.750 58.110 56.287 0.121 0.000 0.929 20 K CB -1.318 31.225 32.500 0.073 0.000 0.714 20 K HN 0.142 nan 8.250 nan 0.000 0.440 21 P HA -0.100 nan 4.420 nan 0.000 0.221 21 P C 1.224 178.571 177.300 0.078 0.000 1.150 21 P CA 1.160 64.310 63.100 0.082 0.000 0.800 21 P CB 0.007 31.740 31.700 0.055 0.000 0.787 22 L N -0.874 120.400 121.223 0.085 0.000 2.044 22 L HA -0.147 4.190 4.340 -0.005 0.000 0.205 22 L C 2.918 179.829 176.870 0.068 0.000 1.075 22 L CA 1.645 56.519 54.840 0.055 0.000 0.747 22 L CB -1.601 40.481 42.059 0.038 0.000 0.903 22 L HN 0.077 nan 8.230 nan 0.000 0.435 23 H N 0.624 119.740 119.070 0.076 0.000 2.319 23 H HA -0.220 4.331 4.556 -0.008 0.000 0.297 23 H C 1.846 177.276 175.328 0.170 0.000 1.097 23 H CA 2.246 58.409 56.048 0.191 0.000 1.285 23 H CB -0.038 29.844 29.762 0.200 0.000 1.368 23 H HN 0.230 nan 8.280 nan 0.000 0.495 24 D N 0.115 120.511 120.400 -0.006 0.000 2.117 24 D HA -0.131 4.506 4.640 -0.005 0.000 0.197 24 D C 2.461 178.710 176.300 -0.083 0.000 0.987 24 D CA 1.477 55.437 54.000 -0.067 0.000 0.829 24 D CB -0.256 40.577 40.800 0.055 0.000 0.961 24 D HN 0.492 nan 8.370 nan 0.000 0.460 25 I N 0.369 120.920 120.570 -0.032 0.000 2.142 25 I HA -0.288 3.880 4.170 -0.005 0.000 0.240 25 I C 2.428 178.526 176.117 -0.031 0.000 1.078 25 I CA 0.836 62.123 61.300 -0.022 0.000 1.343 25 I CB -0.125 37.873 38.000 -0.004 0.000 1.046 25 I HN 0.066 nan 8.210 nan 0.000 0.405 26 c N 0.492 119.074 118.600 -0.030 0.000 2.450 26 c HA 0.008 4.575 4.570 -0.005 0.000 0.279 26 c C 3.139 177.301 174.090 0.120 0.000 1.335 26 c CA 0.590 56.927 56.329 0.014 0.000 1.749 26 c CB -1.169 41.264 42.510 -0.128 0.000 1.963 26 c HN 0.581 nan 8.230 nan 0.000 0.501 27 A N 0.718 123.539 122.820 0.003 0.000 1.902 27 A HA -0.231 4.086 4.320 -0.005 0.000 0.217 27 A C 2.198 179.744 177.584 -0.063 0.000 1.181 27 A CA 2.041 54.012 52.037 -0.110 0.000 0.623 27 A CB -0.497 18.271 19.000 -0.387 0.000 0.818 27 A HN 0.671 nan 8.150 nan 0.000 0.443 28 K N -0.206 120.159 120.400 -0.059 0.000 2.103 28 K HA -0.061 4.256 4.320 -0.005 0.000 0.204 28 K C 1.932 178.521 176.600 -0.018 0.000 1.052 28 K CA 1.296 57.562 56.287 -0.034 0.000 0.945 28 K CB -0.123 32.360 32.500 -0.029 0.000 0.722 28 K HN 0.399 nan 8.250 nan 0.000 0.443 29 K N -0.313 120.081 120.400 -0.010 0.000 2.148 29 K HA -0.093 4.225 4.320 -0.005 0.000 0.204 29 K C 1.948 178.546 176.600 -0.003 0.000 1.050 29 K CA 1.850 58.132 56.287 -0.008 0.000 0.942 29 K CB 0.077 32.571 32.500 -0.011 0.000 0.724 29 K HN 0.402 nan 8.250 nan 0.000 0.446 30 T N -4.395 110.167 114.554 0.014 0.000 2.990 30 T HA 0.185 4.532 4.350 -0.005 0.000 0.249 30 T C 1.425 176.123 174.700 -0.003 0.000 1.039 30 T CA 0.530 62.641 62.100 0.018 0.000 1.036 30 T CB 0.697 69.605 68.868 0.067 0.000 0.994 30 T HN 0.279 nan 8.240 nan 0.000 0.489 31 G N 1.106 109.897 108.800 -0.016 0.000 2.162 31 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.260 31 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.260 31 G C 0.238 175.111 174.900 -0.044 0.000 0.976 31 G CA 0.148 45.232 45.100 -0.028 0.000 0.655 31 G HN 0.916 nan 8.290 nan 0.000 0.533 32 V N 2.092 121.964 119.914 -0.071 0.000 2.872 32 V HA 0.514 4.631 4.120 -0.005 0.000 0.307 32 V C 1.409 177.440 176.094 -0.105 0.000 1.072 32 V CA 1.004 63.237 62.300 -0.112 0.000 1.148 32 V CB 0.960 32.644 31.823 -0.231 0.000 0.954 32 V HN 1.064 nan 8.190 nan 0.000 0.490 33 T N 2.291 116.806 114.554 -0.064 0.000 2.904 33 T HA 0.244 4.591 4.350 -0.005 0.000 0.290 33 T C 0.716 175.394 174.700 -0.038 0.000 1.018 33 T CA -0.341 61.737 62.100 -0.036 0.000 1.075 33 T CB 1.021 69.883 68.868 -0.010 0.000 0.986 33 T HN 0.696 nan 8.240 nan 0.000 0.523 34 D N 0.950 121.343 120.400 -0.011 0.000 2.149 34 D HA -0.095 4.542 4.640 -0.005 0.000 0.198 34 D C 1.923 178.230 176.300 0.012 0.000 0.990 34 D CA 1.401 55.401 54.000 0.001 0.000 0.839 34 D CB -0.070 40.737 40.800 0.012 0.000 0.948 34 D HN 0.801 nan 8.370 nan 0.000 0.460 35 E N 0.338 120.545 120.200 0.011 0.000 2.110 35 E HA -0.112 4.235 4.350 -0.005 0.000 0.193 35 E C 2.089 178.716 176.600 0.046 0.000 0.988 35 E CA 0.913 57.322 56.400 0.015 0.000 0.804 35 E CB -0.037 29.659 29.700 -0.007 0.000 0.745 35 E HN 0.217 nan 8.360 nan 0.000 0.458 36 A N 1.151 124.016 122.820 0.075 0.000 1.902 36 A HA -0.171 4.146 4.320 -0.005 0.000 0.217 36 A C 2.149 179.912 177.584 0.298 0.000 1.181 36 A CA 1.042 53.215 52.037 0.228 0.000 0.623 36 A CB -0.516 18.608 19.000 0.207 0.000 0.818 36 A HN 0.130 nan 8.150 nan 0.000 0.443 37 I N -0.836 119.805 120.570 0.118 0.000 2.179 37 I HA -0.219 3.949 4.170 -0.005 0.000 0.242 37 I C 2.414 178.660 176.117 0.215 0.000 1.088 37 I CA 1.549 62.920 61.300 0.119 0.000 1.357 37 I CB -0.199 37.785 38.000 -0.028 0.000 1.051 37 I HN 0.384 nan 8.210 nan 0.000 0.409 38 I N 0.644 121.302 120.570 0.147 0.000 2.394 38 I HA -0.272 3.895 4.170 -0.005 0.000 0.251 38 I C 2.457 178.679 176.117 0.176 0.000 1.136 38 I CA 1.311 62.697 61.300 0.143 0.000 1.425 38 I CB 0.049 38.096 38.000 0.079 0.000 1.079 38 I HN 0.187 nan 8.210 nan 0.000 0.425 39 E N 0.693 121.000 120.200 0.177 0.000 2.077 39 E HA -0.296 4.051 4.350 -0.005 0.000 0.193 39 E C 1.968 178.739 176.600 0.285 0.000 0.989 39 E CA 1.731 58.227 56.400 0.160 0.000 0.800 39 E CB -0.517 29.188 29.700 0.007 0.000 0.746 39 E HN 0.521 nan 8.360 nan 0.000 0.452 40 F N 0.051 120.200 119.950 0.332 0.000 2.186 40 F HA -0.137 4.384 4.527 -0.010 0.000 0.299 40 F C 2.602 178.609 175.800 0.344 0.000 1.090 40 F CA 1.548 59.736 58.000 0.314 0.000 1.307 40 F CB -0.439 38.701 39.000 0.234 0.000 1.019 40 F HN 0.075 nan 8.300 nan 0.000 0.489 41 S N -0.388 115.620 115.700 0.514 0.000 2.345 41 S HA -0.176 4.291 4.470 -0.005 0.000 0.220 41 S C 1.540 176.344 174.600 0.341 0.000 1.031 41 S CA 2.002 60.485 58.200 0.472 0.000 0.996 41 S CB -0.284 63.113 63.200 0.329 0.000 0.882 41 S HN 0.428 nan 8.310 nan 0.000 0.445 42 D N -0.573 119.960 120.400 0.221 0.000 2.454 42 D HA 0.308 4.946 4.640 -0.005 0.000 0.214 42 D C 0.911 177.266 176.300 0.093 0.000 1.088 42 D CA 0.591 54.680 54.000 0.148 0.000 0.855 42 D CB 0.427 41.294 40.800 0.111 0.000 1.025 42 D HN 0.442 nan 8.370 nan 0.000 0.502 43 G N 0.452 109.298 108.800 0.076 0.000 3.341 43 G HA2 0.351 4.308 3.960 -0.005 0.000 0.177 43 G HA3 0.351 4.308 3.960 -0.005 0.000 0.177 43 G C -0.314 174.573 174.900 -0.022 0.000 1.236 43 G CA -0.483 44.634 45.100 0.029 0.000 0.888 43 G HN 0.100 nan 8.290 nan 0.000 0.644 44 K N -0.365 120.021 120.400 -0.022 0.000 2.095 44 K HA 0.556 4.873 4.320 -0.005 0.000 0.252 44 K C -0.400 176.125 176.600 -0.126 0.000 0.977 44 K CA -0.671 55.574 56.287 -0.069 0.000 0.900 44 K CB 1.879 34.368 32.500 -0.019 0.000 1.060 44 K HN 0.280 nan 8.250 nan 0.000 0.449 45 I N 3.268 123.675 120.570 -0.272 0.000 2.741 45 I HA -0.070 4.097 4.170 -0.005 0.000 0.288 45 I C 0.085 176.287 176.117 0.142 0.000 1.192 45 I CA 0.484 61.592 61.300 -0.320 0.000 1.426 45 I CB -0.342 37.505 38.000 -0.255 0.000 1.367 45 I HN 0.815 nan 8.210 nan 0.000 0.563 46 H N 2.895 122.138 119.070 0.287 0.000 2.980 46 H HA 0.589 5.145 4.556 -0.001 0.000 0.367 46 H C -1.323 174.243 175.328 0.397 0.000 1.206 46 H CA -1.155 55.061 56.048 0.280 0.000 1.126 46 H CB 1.168 31.037 29.762 0.178 0.000 1.838 46 H HN 0.489 nan 8.280 nan 0.000 0.552 47 E N 1.223 121.538 120.200 0.192 0.000 2.133 47 E HA 0.247 4.594 4.350 -0.005 0.000 0.274 47 E C -1.445 175.100 176.600 -0.092 0.000 0.930 47 E CA -0.803 55.568 56.400 -0.048 0.000 0.770 47 E CB 0.965 30.677 29.700 0.021 0.000 1.104 47 E HN 0.617 nan 8.360 nan 0.000 0.403 48 D N 4.052 124.292 120.400 -0.266 0.000 2.891 48 D HA 0.057 4.694 4.640 -0.005 0.000 0.224 48 D C 0.250 176.413 176.300 -0.228 0.000 1.321 48 D CA -0.358 53.560 54.000 -0.135 0.000 0.929 48 D CB 1.468 42.262 40.800 -0.010 0.000 1.551 48 D HN 0.379 nan 8.370 nan 0.000 0.574 49 E N 2.527 122.631 120.200 -0.160 0.000 2.110 49 E HA -0.121 4.226 4.350 -0.005 0.000 0.193 49 E C 1.255 177.784 176.600 -0.118 0.000 0.988 49 E CA 1.008 57.315 56.400 -0.155 0.000 0.804 49 E CB 0.230 29.873 29.700 -0.095 0.000 0.745 49 E HN 0.574 nan 8.360 nan 0.000 0.458 50 K N 0.420 120.771 120.400 -0.080 0.000 2.097 50 K HA -0.118 4.199 4.320 -0.005 0.000 0.205 50 K C 2.201 178.775 176.600 -0.042 0.000 1.050 50 K CA 0.635 56.892 56.287 -0.049 0.000 0.938 50 K CB -0.177 32.301 32.500 -0.037 0.000 0.718 50 K HN -0.000 nan 8.250 nan 0.000 0.442 51 L N 2.055 123.224 121.223 -0.090 0.000 2.046 51 L HA -0.167 4.170 4.340 -0.005 0.000 0.208 51 L C 1.764 178.574 176.870 -0.100 0.000 1.077 51 L CA 1.787 56.567 54.840 -0.099 0.000 0.747 51 L CB -0.176 41.774 42.059 -0.181 0.000 0.896 51 L HN -0.000 nan 8.230 nan 0.000 0.432 52 K N -1.338 118.946 120.400 -0.193 0.000 2.057 52 K HA -0.177 4.141 4.320 -0.005 0.000 0.207 52 K C 2.133 178.716 176.600 -0.029 0.000 1.049 52 K CA 1.689 57.894 56.287 -0.136 0.000 0.931 52 K CB -0.663 31.701 32.500 -0.226 0.000 0.714 52 K HN 0.413 nan 8.250 nan 0.000 0.440 53 c N 0.194 118.778 118.600 -0.027 0.000 2.425 53 c HA -0.122 4.445 4.570 -0.005 0.000 0.277 53 c C 2.524 176.628 174.090 0.022 0.000 1.280 53 c CA 0.195 56.525 56.329 0.002 0.000 1.744 53 c CB -0.839 41.666 42.510 -0.009 0.000 1.989 53 c HN 0.457 nan 8.230 nan 0.000 0.491 54 Y N 1.446 121.688 120.300 -0.096 0.000 2.128 54 Y HA -0.243 4.309 4.550 0.004 0.000 0.284 54 Y C 2.380 178.199 175.900 -0.136 0.000 1.154 54 Y CA 1.833 59.871 58.100 -0.103 0.000 1.149 54 Y CB -0.523 37.875 38.460 -0.103 0.000 0.976 54 Y HN 0.265 nan 8.280 nan 0.000 0.505 55 M N -0.041 119.455 119.600 -0.173 0.000 2.108 55 M HA -0.232 4.245 4.480 -0.005 0.000 0.261 55 M C 2.085 178.213 176.300 -0.288 0.000 1.066 55 M CA 2.177 57.249 55.300 -0.380 0.000 1.107 55 M CB -0.544 31.868 32.600 -0.313 0.000 1.356 55 M HN 0.337 nan 8.290 nan 0.000 0.406 56 N N 0.111 118.811 118.700 -0.001 0.000 2.120 56 N HA -0.179 4.558 4.740 -0.005 0.000 0.188 56 N C 1.805 177.435 175.510 0.200 0.000 1.024 56 N CA 1.549 54.737 53.050 0.229 0.000 0.852 56 N CB -0.375 38.226 38.487 0.190 0.000 1.003 56 N HN 0.448 nan 8.380 nan 0.000 0.424 57 c N -0.023 118.569 118.600 -0.013 0.000 2.413 57 c HA 0.026 4.593 4.570 -0.005 0.000 0.277 57 c C 2.564 176.622 174.090 -0.053 0.000 1.265 57 c CA 0.475 56.783 56.329 -0.035 0.000 1.752 57 c CB -1.496 40.950 42.510 -0.105 0.000 1.998 57 c HN 0.563 nan 8.230 nan 0.000 0.489 58 L N -0.289 120.763 121.223 -0.285 0.000 2.046 58 L HA -0.085 4.252 4.340 -0.005 0.000 0.208 58 L C 2.553 179.391 176.870 -0.054 0.000 1.077 58 L CA 1.573 56.249 54.840 -0.273 0.000 0.747 58 L CB -0.778 40.989 42.059 -0.486 0.000 0.896 58 L HN 0.247 nan 8.230 nan 0.000 0.432 59 F N -0.280 119.712 119.950 0.070 0.000 2.134 59 F HA -0.198 4.328 4.527 -0.002 0.000 0.299 59 F C 2.564 178.366 175.800 0.003 0.000 1.097 59 F CA 1.290 59.328 58.000 0.063 0.000 1.264 59 F CB -1.047 38.000 39.000 0.078 0.000 1.001 59 F HN 0.097 nan 8.300 nan 0.000 0.479 60 H N -0.306 118.884 119.070 0.200 0.000 2.326 60 H HA -0.081 4.472 4.556 -0.004 0.000 0.301 60 H C 2.138 177.509 175.328 0.072 0.000 1.081 60 H CA 1.674 57.789 56.048 0.112 0.000 1.334 60 H CB -0.198 29.609 29.762 0.074 0.000 1.385 60 H HN 0.053 nan 8.280 nan 0.000 0.504 61 E N 0.218 120.514 120.200 0.159 0.000 2.204 61 E HA -0.020 4.327 4.350 -0.005 0.000 0.194 61 E C 2.105 178.747 176.600 0.071 0.000 0.989 61 E CA 0.818 57.270 56.400 0.086 0.000 0.824 61 E CB -0.204 29.521 29.700 0.042 0.000 0.756 61 E HN 0.475 nan 8.360 nan 0.000 0.477 62 A N 1.090 123.960 122.820 0.083 0.000 2.235 62 A HA -0.054 4.264 4.320 -0.005 0.000 0.208 62 A C 0.398 178.025 177.584 0.071 0.000 1.172 62 A CA 0.157 52.243 52.037 0.081 0.000 0.786 62 A CB -0.104 18.964 19.000 0.113 0.000 0.804 62 A HN 0.015 nan 8.150 nan 0.000 0.479 63 K N -1.412 119.024 120.400 0.060 0.000 3.125 63 K HA -0.138 4.179 4.320 -0.005 0.000 0.268 63 K C 0.364 176.974 176.600 0.016 0.000 1.078 63 K CA 0.993 57.295 56.287 0.026 0.000 0.775 63 K CB -2.828 29.683 32.500 0.019 0.000 1.253 63 K HN 1.140 nan 8.250 nan 0.000 0.486 64 V N -2.136 117.798 119.914 0.034 0.000 3.006 64 V HA 0.321 4.438 4.120 -0.005 0.000 0.357 64 V C 0.433 176.517 176.094 -0.017 0.000 1.377 64 V CA -0.085 62.233 62.300 0.030 0.000 1.198 64 V CB 0.778 32.659 31.823 0.096 0.000 1.216 64 V HN 0.186 nan 8.190 nan 0.000 0.520 65 V N -1.301 118.571 119.914 -0.071 0.000 2.881 65 V HA 0.819 4.936 4.120 -0.005 0.000 0.316 65 V C -0.015 176.053 176.094 -0.043 0.000 1.070 65 V CA -0.407 61.820 62.300 -0.121 0.000 0.976 65 V CB 1.797 33.416 31.823 -0.340 0.000 1.038 65 V HN 0.481 nan 8.190 nan 0.000 0.446 66 D N 0.678 121.078 120.400 -0.000 0.000 2.447 66 D HA 0.195 4.832 4.640 -0.005 0.000 0.265 66 D C 0.502 176.809 176.300 0.012 0.000 1.250 66 D CA -0.253 53.772 54.000 0.042 0.000 1.046 66 D CB 0.345 41.198 40.800 0.089 0.000 1.095 66 D HN 0.529 nan 8.370 nan 0.000 0.555 67 D N -1.509 118.906 120.400 0.025 0.000 2.265 67 D HA -0.106 4.531 4.640 -0.005 0.000 0.208 67 D C 0.802 177.123 176.300 0.034 0.000 0.977 67 D CA 0.866 54.881 54.000 0.025 0.000 0.871 67 D CB -0.086 40.727 40.800 0.023 0.000 0.925 67 D HN 0.284 nan 8.370 nan 0.000 0.485 68 N N -0.763 117.955 118.700 0.030 0.000 2.336 68 N HA 0.094 4.831 4.740 -0.005 0.000 0.189 68 N C 1.342 176.892 175.510 0.067 0.000 1.113 68 N CA 0.855 53.929 53.050 0.039 0.000 0.858 68 N CB 1.123 39.623 38.487 0.022 0.000 0.970 68 N HN 0.232 nan 8.380 nan 0.000 0.471 69 G N 0.520 109.353 108.800 0.056 0.000 2.176 69 G HA2 -0.220 3.738 3.960 -0.005 0.000 0.253 69 G HA3 -0.220 3.738 3.960 -0.005 0.000 0.253 69 G C -0.271 174.627 174.900 -0.003 0.000 0.979 69 G CA -0.115 45.034 45.100 0.081 0.000 0.641 69 G HN 0.276 nan 8.290 nan 0.000 0.530 70 D N 0.462 120.852 120.400 -0.016 0.000 2.339 70 D HA 0.402 5.039 4.640 -0.005 0.000 0.245 70 D C 1.074 177.307 176.300 -0.112 0.000 1.115 70 D CA -0.187 53.783 54.000 -0.049 0.000 0.917 70 D CB 1.785 42.556 40.800 -0.048 0.000 1.192 70 D HN 0.096 nan 8.370 nan 0.000 0.428 71 V N 2.521 122.318 119.914 -0.196 0.000 2.673 71 V HA -0.120 3.997 4.120 -0.005 0.000 0.303 71 V C 0.723 176.736 176.094 -0.134 0.000 1.046 71 V CA 0.471 62.595 62.300 -0.292 0.000 1.126 71 V CB 0.350 31.842 31.823 -0.553 0.000 0.934 71 V HN 0.470 nan 8.190 nan 0.000 0.487 72 H N 5.540 124.523 119.070 -0.146 0.000 2.641 72 H HA 0.314 4.867 4.556 -0.005 0.000 0.295 72 H C 0.600 175.893 175.328 -0.058 0.000 1.070 72 H CA -0.398 55.604 56.048 -0.077 0.000 1.257 72 H CB 1.130 30.860 29.762 -0.053 0.000 1.393 72 H HN 0.620 nan 8.280 nan 0.000 0.464 73 L N 3.254 124.452 121.223 -0.041 0.000 2.201 73 L HA -0.138 4.199 4.340 -0.005 0.000 0.212 73 L C 2.052 179.001 176.870 0.131 0.000 1.105 73 L CA 1.066 55.923 54.840 0.027 0.000 0.775 73 L CB 0.037 42.073 42.059 -0.039 0.000 0.913 73 L HN 0.591 nan 8.230 nan 0.000 0.440 74 E N 0.212 120.560 120.200 0.246 0.000 2.072 74 E HA -0.196 4.152 4.350 -0.005 0.000 0.191 74 E C 2.130 178.860 176.600 0.216 0.000 0.985 74 E CA 0.892 57.450 56.400 0.263 0.000 0.801 74 E CB -0.003 29.877 29.700 0.299 0.000 0.750 74 E HN 0.413 nan 8.360 nan 0.000 0.452 75 K N 0.597 121.130 120.400 0.221 0.000 2.057 75 K HA -0.167 4.150 4.320 -0.005 0.000 0.207 75 K C 2.237 178.883 176.600 0.077 0.000 1.049 75 K CA 0.841 57.143 56.287 0.024 0.000 0.931 75 K CB -0.187 32.252 32.500 -0.101 0.000 0.714 75 K HN 0.029 nan 8.250 nan 0.000 0.440 76 L N 0.833 122.126 121.223 0.117 0.000 1.994 76 L HA -0.209 4.128 4.340 -0.005 0.000 0.208 76 L C 2.254 179.199 176.870 0.126 0.000 1.071 76 L CA 1.899 56.804 54.840 0.109 0.000 0.745 76 L CB -0.786 41.333 42.059 0.099 0.000 0.892 76 L HN 0.275 nan 8.230 nan 0.000 0.431 77 H N -1.191 117.877 119.070 -0.004 0.000 2.353 77 H HA -0.200 4.354 4.556 -0.005 0.000 0.298 77 H C 1.480 176.817 175.328 0.016 0.000 1.103 77 H CA 1.468 57.493 56.048 -0.039 0.000 1.293 77 H CB 0.252 29.970 29.762 -0.073 0.000 1.372 77 H HN 0.437 nan 8.280 nan 0.000 0.501 78 D N -0.396 120.042 120.400 0.063 0.000 2.264 78 D HA -0.067 4.570 4.640 -0.005 0.000 0.208 78 D C 1.972 178.280 176.300 0.013 0.000 0.966 78 D CA 0.628 54.625 54.000 -0.004 0.000 0.864 78 D CB -0.010 40.794 40.800 0.005 0.000 0.933 78 D HN 0.261 nan 8.370 nan 0.000 0.499 79 S N -0.147 115.577 115.700 0.039 0.000 2.527 79 S HA 0.075 4.542 4.470 -0.005 0.000 0.222 79 S C 1.081 175.707 174.600 0.043 0.000 0.985 79 S CA -0.038 58.184 58.200 0.038 0.000 0.921 79 S CB 0.370 63.601 63.200 0.053 0.000 0.772 79 S HN 0.189 nan 8.310 nan 0.000 0.529 80 L N 2.041 123.295 121.223 0.052 0.000 2.439 80 L HA 0.330 4.667 4.340 -0.005 0.000 0.261 80 L C -2.289 174.610 176.870 0.049 0.000 1.153 80 L CA -2.326 52.550 54.840 0.060 0.000 0.808 80 L CB -0.227 41.882 42.059 0.083 0.000 1.126 80 L HN -0.093 nan 8.230 nan 0.000 0.460 81 P HA 0.064 nan 4.420 nan 0.000 0.269 81 P C -0.124 177.206 177.300 0.050 0.000 1.215 81 P CA -0.203 62.920 63.100 0.039 0.000 0.780 81 P CB 0.421 32.144 31.700 0.037 0.000 0.898 82 N N 0.427 119.142 118.700 0.026 0.000 2.205 82 N HA -0.142 4.596 4.740 -0.005 0.000 0.186 82 N C 1.600 177.142 175.510 0.053 0.000 1.015 82 N CA 1.640 54.701 53.050 0.019 0.000 0.862 82 N CB -0.783 37.691 38.487 -0.023 0.000 0.986 82 N HN 0.496 nan 8.380 nan 0.000 0.429 83 S N -0.142 115.590 115.700 0.054 0.000 2.442 83 S HA -0.048 4.419 4.470 -0.005 0.000 0.236 83 S C 1.640 176.299 174.600 0.098 0.000 1.007 83 S CA 0.784 59.025 58.200 0.068 0.000 0.965 83 S CB -0.201 63.041 63.200 0.070 0.000 0.773 83 S HN 0.277 nan 8.310 nan 0.000 0.504 84 M N 0.031 119.705 119.600 0.123 0.000 2.333 84 M HA 0.251 4.728 4.480 -0.005 0.000 0.257 84 M C 1.569 177.954 176.300 0.143 0.000 1.078 84 M CA 0.143 55.528 55.300 0.142 0.000 1.005 84 M CB -0.010 32.694 32.600 0.174 0.000 1.444 84 M HN 0.458 nan 8.290 nan 0.000 0.496 85 H N 1.085 120.187 119.070 0.053 0.000 2.321 85 H HA -0.159 4.395 4.556 -0.004 0.000 0.300 85 H C 1.425 176.858 175.328 0.175 0.000 1.087 85 H CA 2.240 58.342 56.048 0.090 0.000 1.319 85 H CB 0.358 30.087 29.762 -0.054 0.000 1.379 85 H HN 0.208 nan 8.280 nan 0.000 0.501 86 D N -0.016 120.510 120.400 0.209 0.000 2.149 86 D HA -0.097 4.540 4.640 -0.005 0.000 0.201 86 D C 2.382 178.730 176.300 0.079 0.000 0.972 86 D CA 1.026 55.107 54.000 0.136 0.000 0.835 86 D CB -0.153 40.757 40.800 0.183 0.000 0.966 86 D HN 0.462 nan 8.370 nan 0.000 0.476 87 I N 1.224 121.797 120.570 0.005 0.000 2.163 87 I HA -0.289 3.878 4.170 -0.005 0.000 0.243 87 I C 2.423 178.495 176.117 -0.074 0.000 1.085 87 I CA 1.234 62.472 61.300 -0.103 0.000 1.347 87 I CB -0.154 37.663 38.000 -0.306 0.000 1.044 87 I HN -0.067 nan 8.210 nan 0.000 0.408 88 A N 0.230 122.996 122.820 -0.090 0.000 1.898 88 A HA -0.251 4.067 4.320 -0.005 0.000 0.216 88 A C 2.396 179.768 177.584 -0.354 0.000 1.181 88 A CA 1.762 53.667 52.037 -0.221 0.000 0.620 88 A CB -0.639 18.259 19.000 -0.170 0.000 0.819 88 A HN 0.481 nan 8.150 nan 0.000 0.442 89 M N -1.225 118.142 119.600 -0.388 0.000 2.086 89 M HA -0.195 4.282 4.480 -0.005 0.000 0.261 89 M C 2.040 178.140 176.300 -0.333 0.000 1.067 89 M CA 1.891 56.900 55.300 -0.485 0.000 1.116 89 M CB -0.417 31.917 32.600 -0.443 0.000 1.348 89 M HN 0.540 nan 8.290 nan 0.000 0.407 90 H N -0.228 118.774 119.070 -0.112 0.000 2.423 90 H HA -0.046 4.507 4.556 -0.005 0.000 0.297 90 H C 1.995 177.300 175.328 -0.038 0.000 1.075 90 H CA 1.826 57.840 56.048 -0.057 0.000 1.342 90 H CB -0.338 29.404 29.762 -0.032 0.000 1.395 90 H HN 0.522 nan 8.280 nan 0.000 0.530 91 M N -0.480 119.146 119.600 0.042 0.000 2.319 91 M HA -0.009 4.468 4.480 -0.005 0.000 0.265 91 M C 2.195 178.550 176.300 0.092 0.000 1.068 91 M CA 1.284 56.618 55.300 0.056 0.000 1.118 91 M CB 0.220 32.818 32.600 -0.004 0.000 1.395 91 M HN 0.171 nan 8.290 nan 0.000 0.435 92 G N 0.474 109.263 108.800 -0.018 0.000 3.126 92 G HA2 -0.012 3.946 3.960 -0.005 0.000 0.224 92 G HA3 -0.012 3.946 3.960 -0.005 0.000 0.224 92 G C 1.329 176.258 174.900 0.049 0.000 1.142 92 G CA -0.210 44.964 45.100 0.123 0.000 0.759 92 G HN 0.512 nan 8.290 nan 0.000 0.550 93 K N 0.034 120.422 120.400 -0.020 0.000 2.439 93 K HA 0.103 4.420 4.320 -0.005 0.000 0.197 93 K C 1.086 177.679 176.600 -0.012 0.000 1.041 93 K CA 0.322 56.581 56.287 -0.047 0.000 0.970 93 K CB 0.198 32.662 32.500 -0.059 0.000 0.773 93 K HN -0.044 nan 8.250 nan 0.000 0.479 94 R N 0.627 121.144 120.500 0.029 0.000 2.700 94 R HA 0.201 4.538 4.340 -0.005 0.000 0.399 94 R C -0.615 175.728 176.300 0.073 0.000 1.115 94 R CA -0.151 55.975 56.100 0.043 0.000 1.058 94 R CB 0.303 30.630 30.300 0.044 0.000 1.389 94 R HN 0.167 nan 8.270 nan 0.000 0.582 95 c N 0.597 119.250 118.600 0.090 0.000 2.913 95 c HA 0.320 4.887 4.570 -0.005 0.000 0.246 95 c C 1.826 176.010 174.090 0.157 0.000 1.857 95 c CA -0.453 55.979 56.329 0.170 0.000 1.690 95 c CB -0.595 41.941 42.510 0.043 0.000 3.235 95 c HN 0.403 nan 8.230 nan 0.000 0.475 96 L N -0.504 120.664 121.223 -0.090 0.000 2.313 96 L HA 0.036 4.373 4.340 -0.005 0.000 0.214 96 L C -0.007 176.560 176.870 -0.505 0.000 1.119 96 L CA 1.409 55.989 54.840 -0.434 0.000 0.809 96 L CB -0.137 41.374 42.059 -0.913 0.000 0.933 96 L HN 0.413 nan 8.230 nan 0.000 0.449 97 Y N -0.521 119.737 120.300 -0.069 0.000 2.787 97 Y HA 0.389 4.936 4.550 -0.005 0.000 0.352 97 Y C -2.279 173.218 175.900 -0.671 0.000 1.027 97 Y CA -3.697 54.250 58.100 -0.255 0.000 1.219 97 Y CB -0.053 38.296 38.460 -0.185 0.000 1.110 97 Y HN -0.128 nan 8.280 nan 0.000 0.614 98 P HA 0.080 nan 4.420 nan 0.000 0.267 98 P C -0.357 176.319 177.300 -1.040 0.000 1.200 98 P CA 0.105 62.501 63.100 -1.173 0.000 0.772 98 P CB 0.989 32.445 31.700 -0.407 0.000 0.855 99 E N 0.769 120.061 120.200 -1.514 0.000 2.207 99 E HA 0.721 5.068 4.350 -0.005 0.000 0.270 99 E C -0.174 176.203 176.600 -0.372 0.000 0.927 99 E CA -0.846 55.095 56.400 -0.764 0.000 0.799 99 E CB 1.728 31.021 29.700 -0.679 0.000 1.172 99 E HN 0.630 nan 8.360 nan 0.000 0.404 100 G N 1.172 109.868 108.800 -0.173 0.000 2.337 100 G HA2 -0.070 3.887 3.960 -0.005 0.000 0.310 100 G HA3 -0.070 3.887 3.960 -0.005 0.000 0.310 100 G C -0.046 174.832 174.900 -0.036 0.000 1.534 100 G CA -0.566 44.510 45.100 -0.040 0.000 0.982 100 G HN 0.620 nan 8.290 nan 0.000 0.672 101 E N -0.799 119.398 120.200 -0.004 0.000 2.400 101 E HA 0.081 4.428 4.350 -0.005 0.000 0.195 101 E C 0.744 177.343 176.600 -0.001 0.000 1.012 101 E CA 0.835 57.229 56.400 -0.009 0.000 0.875 101 E CB 0.129 29.827 29.700 -0.003 0.000 0.859 101 E HN 0.564 nan 8.360 nan 0.000 0.498 102 N N -0.586 118.122 118.700 0.014 0.000 2.697 102 N HA 0.197 4.934 4.740 -0.005 0.000 0.272 102 N C 0.261 175.799 175.510 0.045 0.000 1.381 102 N CA -0.838 52.226 53.050 0.023 0.000 0.797 102 N CB 0.810 39.308 38.487 0.019 0.000 1.523 102 N HN -0.111 nan 8.380 nan 0.000 0.518 103 L N -0.489 120.770 121.223 0.061 0.000 2.156 103 L HA -0.028 4.309 4.340 -0.005 0.000 0.208 103 L C 1.548 178.498 176.870 0.134 0.000 1.095 103 L CA 0.785 55.689 54.840 0.106 0.000 0.770 103 L CB -0.405 41.741 42.059 0.146 0.000 0.914 103 L HN 0.668 nan 8.230 nan 0.000 0.439 104 c N -0.282 118.376 118.600 0.096 0.000 2.446 104 c HA -0.093 4.474 4.570 -0.005 0.000 0.277 104 c C 2.684 176.856 174.090 0.136 0.000 1.275 104 c CA 0.308 56.695 56.329 0.096 0.000 1.727 104 c CB -0.619 41.909 42.510 0.030 0.000 2.010 104 c HN 0.493 nan 8.230 nan 0.000 0.486 105 E N 1.313 121.585 120.200 0.120 0.000 2.106 105 E HA -0.154 4.193 4.350 -0.005 0.000 0.192 105 E C 2.097 178.845 176.600 0.247 0.000 0.984 105 E CA 0.974 57.487 56.400 0.189 0.000 0.806 105 E CB -0.380 29.400 29.700 0.133 0.000 0.750 105 E HN 0.651 nan 8.360 nan 0.000 0.458 106 K N 0.681 121.175 120.400 0.158 0.000 2.057 106 K HA -0.093 4.224 4.320 -0.005 0.000 0.207 106 K C 2.191 178.928 176.600 0.229 0.000 1.049 106 K CA 1.188 57.548 56.287 0.122 0.000 0.931 106 K CB -0.135 32.379 32.500 0.022 0.000 0.714 106 K HN 0.036 nan 8.250 nan 0.000 0.440 107 A N 1.029 124.022 122.820 0.288 0.000 1.898 107 A HA -0.175 4.143 4.320 -0.005 0.000 0.216 107 A C 1.980 179.822 177.584 0.429 0.000 1.181 107 A CA 1.137 53.447 52.037 0.454 0.000 0.620 107 A CB -0.672 18.626 19.000 0.495 0.000 0.819 107 A HN 0.347 nan 8.150 nan 0.000 0.442 108 F N -0.932 119.112 119.950 0.157 0.000 2.134 108 F HA -0.173 4.352 4.527 -0.002 0.000 0.299 108 F C 1.991 177.862 175.800 0.118 0.000 1.097 108 F CA 1.655 59.694 58.000 0.065 0.000 1.264 108 F CB -0.632 38.373 39.000 0.010 0.000 1.001 108 F HN 0.498 nan 8.300 nan 0.000 0.479 109 W N 0.896 122.158 121.300 -0.063 0.000 2.335 109 W HA -0.245 4.412 4.660 -0.005 0.000 0.311 109 W C 2.079 178.401 176.519 -0.329 0.000 1.213 109 W CA 2.317 59.539 57.345 -0.205 0.000 1.274 109 W CB -0.441 28.965 29.460 -0.091 0.000 1.148 109 W HN 0.064 nan 8.180 nan 0.000 0.498 110 L N -0.782 120.459 121.223 0.030 0.000 2.017 110 L HA -0.299 4.038 4.340 -0.005 0.000 0.208 110 L C 2.798 179.067 176.870 -1.002 0.000 1.073 110 L CA 1.560 56.033 54.840 -0.612 0.000 0.745 110 L CB -1.189 40.407 42.059 -0.772 0.000 0.894 110 L HN 0.093 nan 8.230 nan 0.000 0.432 111 H N -0.259 118.534 119.070 -0.462 0.000 2.353 111 H HA -0.211 4.344 4.556 -0.002 0.000 0.300 111 H C 2.245 177.459 175.328 -0.190 0.000 1.090 111 H CA 1.761 57.761 56.048 -0.080 0.000 1.327 111 H CB 0.110 29.902 29.762 0.051 0.000 1.383 111 H HN 0.275 nan 8.280 nan 0.000 0.508 112 K N 0.550 120.789 120.400 -0.269 0.000 2.057 112 K HA -0.134 4.183 4.320 -0.005 0.000 0.207 112 K C 2.603 178.924 176.600 -0.466 0.000 1.049 112 K CA 1.318 57.382 56.287 -0.372 0.000 0.931 112 K CB -0.310 31.815 32.500 -0.624 0.000 0.714 112 K HN 0.161 nan 8.250 nan 0.000 0.440 113 c N 0.419 118.614 118.600 -0.674 0.000 2.429 113 c HA -0.090 4.478 4.570 -0.005 0.000 0.277 113 c C 2.367 176.303 174.090 -0.257 0.000 1.262 113 c CA 0.388 56.325 56.329 -0.652 0.000 1.733 113 c CB -1.234 40.629 42.510 -1.079 0.000 2.010 113 c HN 0.700 nan 8.230 nan 0.000 0.483 114 W N 1.058 122.226 121.300 -0.219 0.000 2.358 114 W HA -0.028 4.628 4.660 -0.006 0.000 0.303 114 W C 2.598 179.057 176.519 -0.099 0.000 1.208 114 W CA 1.412 58.710 57.345 -0.078 0.000 1.274 114 W CB -1.355 28.148 29.460 0.070 0.000 1.138 114 W HN 0.433 nan 8.180 nan 0.000 0.515 115 K N 0.564 120.887 120.400 -0.129 0.000 2.097 115 K HA -0.196 4.121 4.320 -0.005 0.000 0.205 115 K C 1.999 178.499 176.600 -0.166 0.000 1.050 115 K CA 1.569 57.636 56.287 -0.367 0.000 0.938 115 K CB -0.220 31.730 32.500 -0.917 0.000 0.718 115 K HN 0.126 nan 8.250 nan 0.000 0.442 116 Q N -0.393 119.299 119.800 -0.181 0.000 2.119 116 Q HA -0.088 4.250 4.340 -0.005 0.000 0.201 116 Q C 2.077 178.042 176.000 -0.058 0.000 0.972 116 Q CA 1.298 57.021 55.803 -0.133 0.000 0.847 116 Q CB -0.048 28.583 28.738 -0.178 0.000 0.903 116 Q HN 0.410 nan 8.270 nan 0.000 0.433 117 A N 0.734 123.544 122.820 -0.016 0.000 1.930 117 A HA -0.126 4.191 4.320 -0.005 0.000 0.217 117 A C 0.828 178.449 177.584 0.062 0.000 1.175 117 A CA 1.382 53.438 52.037 0.032 0.000 0.627 117 A CB 0.254 19.301 19.000 0.078 0.000 0.815 117 A HN 0.257 nan 8.150 nan 0.000 0.443 118 D N -2.504 117.955 120.400 0.099 0.000 2.668 118 D HA 0.193 4.830 4.640 -0.005 0.000 0.247 118 D C -2.405 173.985 176.300 0.152 0.000 1.268 118 D CA -1.247 52.830 54.000 0.128 0.000 0.842 118 D CB 0.978 41.892 40.800 0.189 0.000 1.399 118 D HN 0.019 nan 8.370 nan 0.000 0.530 119 P HA -0.114 nan 4.420 nan 0.000 0.223 119 P C 1.352 178.712 177.300 0.100 0.000 1.151 119 P CA 0.603 63.764 63.100 0.101 0.000 0.787 119 P CB 0.581 32.295 31.700 0.022 0.000 0.788 120 K N 0.021 120.414 120.400 -0.011 0.000 2.026 120 K HA -0.174 4.143 4.320 -0.005 0.000 0.208 120 K C 1.634 178.112 176.600 -0.203 0.000 1.048 120 K CA 1.464 57.647 56.287 -0.173 0.000 0.929 120 K CB -0.381 31.899 32.500 -0.367 0.000 0.713 120 K HN 0.201 nan 8.250 nan 0.000 0.439 121 H N -2.062 117.076 119.070 0.112 0.000 2.575 121 H HA 0.059 4.613 4.556 -0.005 0.000 0.267 121 H C -0.456 175.126 175.328 0.424 0.000 0.966 121 H CA -0.313 55.831 56.048 0.161 0.000 1.165 121 H CB 0.181 29.930 29.762 -0.020 0.000 1.433 121 H HN 0.139 nan 8.280 nan 0.000 0.544 122 Y N 1.954 122.456 120.300 0.337 0.000 2.497 122 Y HA 0.205 4.751 4.550 -0.007 0.000 0.334 122 Y C -0.397 175.766 175.900 0.438 0.000 1.199 122 Y CA -0.769 57.516 58.100 0.309 0.000 1.425 122 Y CB 0.063 38.653 38.460 0.218 0.000 1.291 122 Y HN 0.053 nan 8.280 nan 0.000 0.562 123 F N 4.352 123.833 119.950 -0.781 0.000 2.711 123 F HA 0.722 5.245 4.527 -0.006 0.000 0.313 123 F C -2.577 172.911 175.800 -0.519 0.000 1.141 123 F CA -1.506 56.245 58.000 -0.415 0.000 0.941 123 F CB 1.161 40.080 39.000 -0.135 0.000 1.349 123 F HN 0.450 nan 8.300 nan 0.000 0.464 124 L N 2.850 124.076 121.223 0.004 0.000 2.482 124 L HA 0.845 5.182 4.340 -0.005 0.000 0.263 124 L C -1.264 175.745 176.870 0.232 0.000 0.957 124 L CA -0.599 54.279 54.840 0.063 0.000 0.836 124 L CB 2.118 44.340 42.059 0.271 0.000 1.324 124 L HN 0.982 nan 8.230 nan 0.000 0.406 125 V N 0.000 120.051 119.914 0.228 0.000 2.409 125 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 125 V CA 0.000 62.404 62.300 0.173 0.000 1.235 125 V CB 0.000 31.904 31.823 0.136 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556