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 1v83_1_B DATA FIRST_RESID 82 DATA SEQUENCE ALPTIHVVTP TYSRPVQKAE LTRMANTLLH VPNLHWLVVE DAPRRTPLTA DATA SEQUENCE RLLRDTGLNY THLHVETPXX XXXXXXXXXX RIPRGTMQRN LALRWLRETF DATA SEQUENCE PRNSSQPGVV YFADDDNTYS LELFEEMRST RRVSVWPVAF VGGLRYEAPR DATA SEQUENCE VNGAGKVVRW KTVFDPHRPF AIDMAGFAVN LRLILQRSQA YFKLRGVKGG DATA SEQUENCE YQESSLLREL VTLNDLEPKA ANCTKILVWH TRTEKPVLVN EGKKGFTDPS DATA SEQUENCE VEI 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 82 A HA 0.000 nan 4.320 nan 0.000 0.244 82 A C 0.000 177.586 177.584 0.004 0.000 1.274 82 A CA 0.000 52.041 52.037 0.006 0.000 0.836 82 A CB 0.000 19.003 19.000 0.005 0.000 0.831 83 L N 3.223 124.446 121.223 -0.000 0.000 2.615 83 L HA 0.339 4.677 4.340 -0.002 0.000 0.271 83 L C -2.437 174.429 176.870 -0.007 0.000 1.183 83 L CA -1.056 53.782 54.840 -0.004 0.000 0.933 83 L CB -0.073 41.981 42.059 -0.009 0.000 1.199 83 L HN 0.108 nan 8.230 nan 0.000 0.487 84 P HA 0.050 nan 4.420 nan 0.000 0.266 84 P C -0.849 176.432 177.300 -0.032 0.000 1.195 84 P CA 0.010 63.105 63.100 -0.009 0.000 0.768 84 P CB 0.361 32.063 31.700 0.004 0.000 0.838 85 T N 3.615 118.133 114.554 -0.060 0.000 2.817 85 T HA 0.363 4.712 4.350 -0.002 0.000 0.293 85 T C 0.488 175.068 174.700 -0.199 0.000 0.964 85 T CA -0.120 61.890 62.100 -0.151 0.000 1.085 85 T CB -0.016 68.710 68.868 -0.235 0.000 0.921 85 T HN 0.196 nan 8.240 nan 0.000 0.502 86 I N 4.202 124.671 120.570 -0.168 0.000 2.312 86 I HA 0.187 4.356 4.170 -0.002 0.000 0.290 86 I C 0.354 176.403 176.117 -0.112 0.000 1.008 86 I CA -0.684 60.573 61.300 -0.072 0.000 1.226 86 I CB 0.556 38.569 38.000 0.021 0.000 1.371 86 I HN 0.518 nan 8.210 nan 0.000 0.468 87 H N 6.474 125.617 119.070 0.122 0.000 2.761 87 H HA 0.234 4.789 4.556 -0.002 0.000 0.284 87 H C -0.487 174.892 175.328 0.085 0.000 1.105 87 H CA -0.403 55.742 56.048 0.160 0.000 1.352 87 H CB 1.185 31.066 29.762 0.198 0.000 1.423 87 H HN 0.223 nan 8.280 nan 0.000 0.464 88 V N 5.437 125.448 119.914 0.162 0.000 2.368 88 V HA 0.031 4.150 4.120 -0.002 0.000 0.266 88 V C 0.553 176.746 176.094 0.165 0.000 1.045 88 V CA -0.558 61.832 62.300 0.150 0.000 0.899 88 V CB 1.141 33.008 31.823 0.074 0.000 1.006 88 V HN 0.414 nan 8.190 nan 0.000 0.470 89 V N 4.962 124.893 119.914 0.028 0.000 2.348 89 V HA 0.335 4.453 4.120 -0.002 0.000 0.270 89 V C 0.461 176.644 176.094 0.147 0.000 1.037 89 V CA -0.013 62.329 62.300 0.070 0.000 0.872 89 V CB 1.312 33.151 31.823 0.026 0.000 1.002 89 V HN 0.938 nan 8.190 nan 0.000 0.464 90 T N 8.057 122.699 114.554 0.146 0.000 2.864 90 T HA 0.391 4.740 4.350 -0.002 0.000 0.310 90 T C -2.680 172.061 174.700 0.069 0.000 1.040 90 T CA -1.168 61.025 62.100 0.155 0.000 0.977 90 T CB 1.701 70.756 68.868 0.312 0.000 0.976 90 T HN 0.354 nan 8.240 nan 0.000 0.459 91 P HA 0.512 nan 4.420 nan 0.000 0.278 91 P C -0.281 177.076 177.300 0.095 0.000 1.238 91 P CA -0.226 62.920 63.100 0.076 0.000 0.794 91 P CB 0.960 32.700 31.700 0.067 0.000 0.955 92 T N 1.384 116.001 114.554 0.104 0.000 2.821 92 T HA 0.711 5.059 4.350 -0.002 0.000 0.306 92 T C -1.953 172.895 174.700 0.246 0.000 1.313 92 T CA -0.602 61.590 62.100 0.153 0.000 1.012 92 T CB 0.640 69.515 68.868 0.011 0.000 1.298 92 T HN 0.394 nan 8.240 nan 0.000 0.502 93 Y N -0.974 119.322 120.300 -0.006 0.000 2.638 93 Y HA 0.756 5.304 4.550 -0.002 0.000 0.335 93 Y C -0.669 175.227 175.900 -0.006 0.000 1.155 93 Y CA -1.196 56.904 58.100 -0.001 0.000 1.046 93 Y CB 0.927 39.391 38.460 0.006 0.000 1.303 93 Y HN 0.440 nan 8.280 nan 0.000 0.460 94 S N 4.549 120.221 115.700 -0.048 0.000 2.481 94 S HA 0.571 5.040 4.470 -0.002 0.000 0.276 94 S C -0.503 173.969 174.600 -0.213 0.000 1.247 94 S CA -0.699 57.418 58.200 -0.137 0.000 1.053 94 S CB 0.050 63.230 63.200 -0.032 0.000 0.925 94 S HN 0.741 nan 8.310 nan 0.000 0.491 95 R N 3.007 123.335 120.500 -0.286 0.000 2.709 95 R HA 0.310 4.649 4.340 -0.002 0.000 0.270 95 R C -3.307 172.895 176.300 -0.164 0.000 1.038 95 R CA -1.522 54.448 56.100 -0.217 0.000 0.872 95 R CB -0.578 29.532 30.300 -0.317 0.000 1.259 95 R HN 0.248 nan 8.270 nan 0.000 0.473 96 P HA -0.244 nan 4.420 nan 0.000 0.219 96 P C 1.368 178.623 177.300 -0.075 0.000 1.159 96 P CA 2.634 65.695 63.100 -0.066 0.000 0.944 96 P CB 0.028 31.705 31.700 -0.038 0.000 0.792 97 V N -2.206 117.660 119.914 -0.081 0.000 3.444 97 V HA -0.134 3.985 4.120 -0.002 0.000 0.271 97 V C 2.188 178.230 176.094 -0.087 0.000 1.188 97 V CA 1.288 63.547 62.300 -0.068 0.000 1.168 97 V CB -1.456 30.339 31.823 -0.047 0.000 0.810 97 V HN 0.149 nan 8.190 nan 0.000 0.500 98 Q N 1.388 121.105 119.800 -0.138 0.000 2.045 98 Q HA -0.314 4.025 4.340 -0.002 0.000 0.206 98 Q C 2.390 178.341 176.000 -0.081 0.000 0.991 98 Q CA 2.607 58.323 55.803 -0.145 0.000 0.851 98 Q CB -0.220 28.398 28.738 -0.199 0.000 0.911 98 Q HN 0.738 nan 8.270 nan 0.000 0.418 99 K N -0.497 119.860 120.400 -0.071 0.000 2.103 99 K HA -0.166 4.153 4.320 -0.002 0.000 0.207 99 K C 1.956 178.542 176.600 -0.022 0.000 1.048 99 K CA 1.154 57.412 56.287 -0.048 0.000 0.930 99 K CB -0.222 32.250 32.500 -0.046 0.000 0.716 99 K HN 0.322 nan 8.250 nan 0.000 0.444 100 A N 1.457 124.264 122.820 -0.021 0.000 1.902 100 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 100 A C 1.892 179.485 177.584 0.016 0.000 1.181 100 A CA 1.541 53.575 52.037 -0.004 0.000 0.623 100 A CB -0.415 18.579 19.000 -0.010 0.000 0.818 100 A HN 0.327 nan 8.150 nan 0.000 0.443 101 E N 0.205 120.414 120.200 0.015 0.000 2.051 101 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 101 E C 2.071 178.731 176.600 0.099 0.000 0.991 101 E CA 1.125 57.556 56.400 0.052 0.000 0.799 101 E CB -0.517 29.209 29.700 0.042 0.000 0.748 101 E HN 0.677 nan 8.360 nan 0.000 0.449 102 L N 0.796 122.072 121.223 0.088 0.000 2.141 102 L HA -0.134 4.205 4.340 -0.002 0.000 0.209 102 L C 2.509 179.483 176.870 0.172 0.000 1.094 102 L CA 1.115 56.056 54.840 0.169 0.000 0.763 102 L CB -0.567 41.522 42.059 0.050 0.000 0.908 102 L HN 0.121 nan 8.230 nan 0.000 0.437 103 T N -0.004 114.598 114.554 0.081 0.000 2.701 103 T HA -0.158 4.191 4.350 -0.002 0.000 0.263 103 T C 1.875 176.603 174.700 0.047 0.000 1.040 103 T CA 1.537 63.669 62.100 0.053 0.000 1.147 103 T CB -0.158 68.723 68.868 0.021 0.000 0.865 103 T HN 0.457 nan 8.240 nan 0.000 0.426 104 R N 0.832 121.362 120.500 0.050 0.000 2.189 104 R HA 0.183 4.522 4.340 -0.002 0.000 0.218 104 R C 2.408 178.742 176.300 0.058 0.000 1.074 104 R CA 0.968 57.096 56.100 0.046 0.000 0.991 104 R CB -0.519 29.808 30.300 0.044 0.000 0.883 104 R HN 0.349 nan 8.270 nan 0.000 0.457 105 M N 1.164 120.815 119.600 0.085 0.000 2.156 105 M HA 0.034 4.513 4.480 -0.002 0.000 0.264 105 M C 2.276 178.481 176.300 -0.158 0.000 1.067 105 M CA 1.721 57.053 55.300 0.054 0.000 1.131 105 M CB -0.041 32.657 32.600 0.163 0.000 1.368 105 M HN 0.324 nan 8.290 nan 0.000 0.416 106 A N 0.616 123.371 122.820 -0.107 0.000 1.933 106 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 106 A C 1.685 179.161 177.584 -0.181 0.000 1.175 106 A CA 2.123 54.034 52.037 -0.210 0.000 0.628 106 A CB -1.269 17.770 19.000 0.066 0.000 0.814 106 A HN 0.746 nan 8.150 nan 0.000 0.444 107 N N -0.967 117.676 118.700 -0.094 0.000 2.289 107 N HA -0.109 4.630 4.740 -0.002 0.000 0.184 107 N C 1.480 176.930 175.510 -0.100 0.000 1.016 107 N CA 1.530 54.520 53.050 -0.100 0.000 0.872 107 N CB -0.108 38.360 38.487 -0.031 0.000 0.973 107 N HN 0.478 nan 8.380 nan 0.000 0.433 108 T N 0.854 115.379 114.554 -0.049 0.000 2.809 108 T HA 0.011 4.360 4.350 -0.002 0.000 0.260 108 T C 1.722 176.351 174.700 -0.119 0.000 1.039 108 T CA 0.425 62.552 62.100 0.045 0.000 1.141 108 T CB -0.080 68.854 68.868 0.109 0.000 0.869 108 T HN 0.010 nan 8.240 nan 0.000 0.437 109 L N 1.201 122.220 121.223 -0.339 0.000 2.191 109 L HA 0.083 4.422 4.340 -0.002 0.000 0.212 109 L C 2.149 178.792 176.870 -0.377 0.000 1.103 109 L CA 1.183 55.708 54.840 -0.526 0.000 0.769 109 L CB -1.050 40.538 42.059 -0.784 0.000 0.908 109 L HN 0.274 nan 8.230 nan 0.000 0.438 110 L N -1.469 119.562 121.223 -0.320 0.000 2.353 110 L HA -0.218 4.120 4.340 -0.002 0.000 0.220 110 L C 2.197 178.900 176.870 -0.278 0.000 1.133 110 L CA 0.642 55.309 54.840 -0.288 0.000 0.798 110 L CB -0.542 41.331 42.059 -0.310 0.000 0.922 110 L HN 0.423 nan 8.230 nan 0.000 0.445 111 H N -1.213 117.763 119.070 -0.155 0.000 2.551 111 H HA 0.165 4.720 4.556 -0.002 0.000 0.266 111 H C 0.308 175.547 175.328 -0.147 0.000 0.964 111 H CA 0.223 56.199 56.048 -0.120 0.000 1.180 111 H CB 0.271 29.979 29.762 -0.090 0.000 1.408 111 H HN 0.054 nan 8.280 nan 0.000 0.563 112 V N 5.519 125.354 119.914 -0.133 0.000 2.385 112 V HA 0.153 4.272 4.120 -0.002 0.000 0.269 112 V C -1.719 174.286 176.094 -0.148 0.000 1.043 112 V CA -1.507 60.675 62.300 -0.197 0.000 0.906 112 V CB 1.564 33.107 31.823 -0.467 0.000 0.995 112 V HN 0.110 nan 8.190 nan 0.000 0.467 113 P HA 0.127 nan 4.420 nan 0.000 0.274 113 P C -0.059 177.200 177.300 -0.069 0.000 1.237 113 P CA -0.352 62.711 63.100 -0.062 0.000 0.793 113 P CB 0.319 31.998 31.700 -0.036 0.000 0.977 114 N N -0.914 117.756 118.700 -0.049 0.000 2.686 114 N HA -0.210 4.529 4.740 -0.002 0.000 0.261 114 N C -0.529 174.936 175.510 -0.074 0.000 1.001 114 N CA 0.095 53.117 53.050 -0.047 0.000 0.764 114 N CB -1.081 37.381 38.487 -0.041 0.000 0.898 114 N HN 0.418 nan 8.380 nan 0.000 0.544 115 L N 1.046 122.227 121.223 -0.070 0.000 2.362 115 L HA 0.472 4.811 4.340 -0.002 0.000 0.275 115 L C -0.466 176.420 176.870 0.026 0.000 0.998 115 L CA -0.930 53.856 54.840 -0.090 0.000 0.820 115 L CB 1.235 43.175 42.059 -0.197 0.000 1.270 115 L HN 0.192 nan 8.230 nan 0.000 0.415 116 H N 4.398 123.426 119.070 -0.070 0.000 2.638 116 H HA 0.278 4.833 4.556 -0.002 0.000 0.317 116 H C -1.729 173.719 175.328 0.200 0.000 1.006 116 H CA -0.435 55.654 56.048 0.069 0.000 1.222 116 H CB 0.843 30.648 29.762 0.071 0.000 1.419 116 H HN 0.610 nan 8.280 nan 0.000 0.489 117 W N 7.747 128.888 121.300 -0.266 0.000 2.357 117 W HA 0.284 4.943 4.660 -0.001 0.000 0.317 117 W C -1.194 175.092 176.519 -0.389 0.000 1.101 117 W CA -1.253 55.940 57.345 -0.253 0.000 1.380 117 W CB 0.256 29.648 29.460 -0.114 0.000 1.266 117 W HN 0.597 nan 8.180 nan 0.000 0.419 118 L N 7.220 128.345 121.223 -0.164 0.000 2.302 118 L HA 0.251 4.590 4.340 -0.002 0.000 0.285 118 L C -0.356 176.357 176.870 -0.262 0.000 1.090 118 L CA -0.496 54.163 54.840 -0.302 0.000 0.866 118 L CB 0.391 42.334 42.059 -0.193 0.000 1.244 118 L HN -0.064 nan 8.230 nan 0.000 0.435 119 V N 5.128 124.799 119.914 -0.404 0.000 2.370 119 V HA 0.298 4.417 4.120 -0.002 0.000 0.279 119 V C 0.041 176.029 176.094 -0.176 0.000 1.029 119 V CA -0.540 61.497 62.300 -0.438 0.000 0.870 119 V CB 1.788 33.130 31.823 -0.801 0.000 0.984 119 V HN 0.319 nan 8.190 nan 0.000 0.451 120 V N 4.894 124.761 119.914 -0.078 0.000 2.350 120 V HA 0.368 4.487 4.120 -0.002 0.000 0.285 120 V C 0.100 176.228 176.094 0.057 0.000 1.014 120 V CA -0.745 61.569 62.300 0.024 0.000 0.831 120 V CB 1.380 33.228 31.823 0.041 0.000 1.000 120 V HN 0.880 nan 8.190 nan 0.000 0.433 121 E N 2.651 122.924 120.200 0.121 0.000 2.313 121 E HA 0.149 4.498 4.350 -0.002 0.000 0.276 121 E C -0.540 176.141 176.600 0.136 0.000 1.031 121 E CA -0.413 56.063 56.400 0.127 0.000 0.857 121 E CB 1.221 31.022 29.700 0.169 0.000 1.040 121 E HN 0.597 nan 8.360 nan 0.000 0.408 122 D N 2.679 123.156 120.400 0.128 0.000 2.517 122 D HA 0.311 4.950 4.640 -0.002 0.000 0.220 122 D C -1.325 175.042 176.300 0.113 0.000 1.158 122 D CA -0.050 54.014 54.000 0.107 0.000 0.992 122 D CB -0.229 40.618 40.800 0.079 0.000 1.058 122 D HN 0.470 nan 8.370 nan 0.000 0.516 123 A N 3.581 126.471 122.820 0.117 0.000 2.612 123 A HA 0.518 4.837 4.320 -0.002 0.000 0.293 123 A C -2.346 175.296 177.584 0.096 0.000 1.075 123 A CA -0.928 51.159 52.037 0.082 0.000 0.680 123 A CB 1.541 20.570 19.000 0.048 0.000 1.279 123 A HN 0.162 nan 8.150 nan 0.000 0.411 124 P HA -0.040 nan 4.420 nan 0.000 0.230 124 P C 0.157 177.386 177.300 -0.119 0.000 1.158 124 P CA 1.007 64.127 63.100 0.034 0.000 0.769 124 P CB 0.045 31.750 31.700 0.007 0.000 0.807 125 R N -2.361 117.932 120.500 -0.345 0.000 2.728 125 R HA 0.428 4.766 4.340 -0.002 0.000 0.274 125 R C -0.935 175.023 176.300 -0.569 0.000 1.032 125 R CA -1.091 54.533 56.100 -0.794 0.000 0.866 125 R CB 0.788 30.860 30.300 -0.380 0.000 1.263 125 R HN -0.285 nan 8.270 nan 0.000 0.475 126 R N 1.099 121.241 120.500 -0.596 0.000 2.522 126 R HA 0.103 4.442 4.340 -0.002 0.000 0.284 126 R C 0.010 176.231 176.300 -0.131 0.000 1.032 126 R CA 0.660 56.572 56.100 -0.312 0.000 1.049 126 R CB 0.556 30.549 30.300 -0.513 0.000 0.956 126 R HN 0.749 nan 8.270 nan 0.000 0.422 127 T N -0.173 114.386 114.554 0.008 0.000 2.909 127 T HA 0.244 4.593 4.350 -0.002 0.000 0.286 127 T C -1.473 173.246 174.700 0.033 0.000 1.002 127 T CA -1.899 60.203 62.100 0.004 0.000 1.074 127 T CB 1.719 70.587 68.868 0.001 0.000 0.984 127 T HN 0.352 nan 8.240 nan 0.000 0.495 128 P HA -0.046 nan 4.420 nan 0.000 0.221 128 P C 1.750 179.041 177.300 -0.014 0.000 1.150 128 P CA 0.393 63.493 63.100 0.001 0.000 0.800 128 P CB 0.125 31.818 31.700 -0.011 0.000 0.787 129 L N -0.079 121.128 121.223 -0.028 0.000 1.989 129 L HA -0.146 4.192 4.340 -0.002 0.000 0.211 129 L C 2.243 179.061 176.870 -0.087 0.000 1.071 129 L CA 2.222 57.031 54.840 -0.051 0.000 0.749 129 L CB -1.100 40.926 42.059 -0.055 0.000 0.890 129 L HN -0.038 nan 8.230 nan 0.000 0.431 130 T N -0.108 114.386 114.554 -0.100 0.000 2.812 130 T HA -0.068 4.281 4.350 -0.002 0.000 0.264 130 T C 1.894 176.424 174.700 -0.283 0.000 1.042 130 T CA 1.067 63.027 62.100 -0.233 0.000 1.140 130 T CB -0.328 68.364 68.868 -0.294 0.000 0.870 130 T HN 0.552 nan 8.240 nan 0.000 0.445 131 A N 1.970 124.755 122.820 -0.059 0.000 1.877 131 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 131 A C 2.398 179.934 177.584 -0.080 0.000 1.186 131 A CA 1.386 53.431 52.037 0.014 0.000 0.620 131 A CB -0.470 18.608 19.000 0.131 0.000 0.822 131 A HN 0.377 nan 8.150 nan 0.000 0.443 132 R N -1.056 119.406 120.500 -0.063 0.000 2.075 132 R HA -0.013 4.326 4.340 -0.002 0.000 0.232 132 R C 2.265 178.509 176.300 -0.094 0.000 1.126 132 R CA 1.293 57.359 56.100 -0.056 0.000 0.963 132 R CB -0.537 29.741 30.300 -0.036 0.000 0.858 132 R HN 0.602 nan 8.270 nan 0.000 0.435 133 L N 1.126 122.270 121.223 -0.131 0.000 2.017 133 L HA -0.187 4.151 4.340 -0.002 0.000 0.208 133 L C 2.105 178.862 176.870 -0.188 0.000 1.073 133 L CA 1.441 56.201 54.840 -0.133 0.000 0.745 133 L CB -0.180 41.796 42.059 -0.138 0.000 0.894 133 L HN 0.167 nan 8.230 nan 0.000 0.432 134 L N -0.460 120.541 121.223 -0.371 0.000 2.017 134 L HA -0.236 4.103 4.340 -0.002 0.000 0.208 134 L C 2.871 179.494 176.870 -0.412 0.000 1.073 134 L CA 1.582 56.054 54.840 -0.613 0.000 0.745 134 L CB -0.703 40.556 42.059 -1.333 0.000 0.894 134 L HN 0.346 nan 8.230 nan 0.000 0.432 135 R N 0.435 120.789 120.500 -0.243 0.000 2.096 135 R HA -0.210 4.129 4.340 -0.002 0.000 0.240 135 R C 1.644 177.974 176.300 0.050 0.000 1.139 135 R CA 2.178 58.306 56.100 0.046 0.000 0.952 135 R CB -0.256 30.079 30.300 0.059 0.000 0.854 135 R HN 0.346 nan 8.270 nan 0.000 0.436 136 D N -0.419 119.978 120.400 -0.005 0.000 2.312 136 D HA -0.087 4.552 4.640 -0.002 0.000 0.211 136 D C 1.745 178.055 176.300 0.015 0.000 0.964 136 D CA 1.593 55.598 54.000 0.008 0.000 0.877 136 D CB 0.008 40.802 40.800 -0.009 0.000 0.924 136 D HN 0.506 nan 8.370 nan 0.000 0.515 137 T N -3.073 111.493 114.554 0.020 0.000 2.985 137 T HA 0.139 4.488 4.350 -0.002 0.000 0.266 137 T C 1.865 176.596 174.700 0.052 0.000 1.076 137 T CA 1.184 63.304 62.100 0.033 0.000 1.135 137 T CB 0.056 68.960 68.868 0.061 0.000 0.890 137 T HN 0.188 nan 8.240 nan 0.000 0.480 138 G N 1.178 110.036 108.800 0.096 0.000 2.179 138 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.260 138 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.260 138 G C 0.013 174.990 174.900 0.128 0.000 0.977 138 G CA 0.208 45.369 45.100 0.102 0.000 0.641 138 G HN 0.650 nan 8.290 nan 0.000 0.533 139 L N 0.396 121.723 121.223 0.173 0.000 2.464 139 L HA 0.326 4.665 4.340 -0.002 0.000 0.264 139 L C 0.909 177.954 176.870 0.292 0.000 1.199 139 L CA -0.568 54.389 54.840 0.196 0.000 0.818 139 L CB 0.449 42.644 42.059 0.227 0.000 1.102 139 L HN 0.249 nan 8.230 nan 0.000 0.473 140 N N 1.255 120.086 118.700 0.219 0.000 2.411 140 N HA 0.262 5.001 4.740 -0.002 0.000 0.259 140 N C -1.182 174.523 175.510 0.325 0.000 1.103 140 N CA -0.138 53.034 53.050 0.204 0.000 0.954 140 N CB 0.311 38.907 38.487 0.181 0.000 1.085 140 N HN 0.378 nan 8.380 nan 0.000 0.485 141 Y N -0.365 120.052 120.300 0.196 0.000 2.644 141 Y HA 0.725 5.274 4.550 -0.002 0.000 0.338 141 Y C -1.195 174.754 175.900 0.082 0.000 1.119 141 Y CA -1.094 57.052 58.100 0.076 0.000 1.060 141 Y CB 1.054 39.512 38.460 -0.004 0.000 1.294 141 Y HN 0.200 nan 8.280 nan 0.000 0.472 142 T N 1.350 115.943 114.554 0.066 0.000 2.928 142 T HA 0.234 4.583 4.350 -0.002 0.000 0.296 142 T C -1.932 172.796 174.700 0.046 0.000 1.000 142 T CA -0.580 61.502 62.100 -0.029 0.000 0.989 142 T CB 0.386 69.055 68.868 -0.332 0.000 1.005 142 T HN 0.848 nan 8.240 nan 0.000 0.442 143 H N 4.522 123.622 119.070 0.051 0.000 2.581 143 H HA 0.655 5.210 4.556 -0.002 0.000 0.308 143 H C -0.796 174.516 175.328 -0.027 0.000 1.040 143 H CA -0.766 55.280 56.048 -0.002 0.000 1.231 143 H CB 0.447 30.257 29.762 0.080 0.000 1.396 143 H HN 0.398 nan 8.280 nan 0.000 0.467 144 L N 3.787 125.090 121.223 0.133 0.000 2.260 144 L HA 0.483 4.821 4.340 -0.002 0.000 0.265 144 L C -0.780 176.162 176.870 0.119 0.000 1.015 144 L CA -1.188 53.666 54.840 0.023 0.000 0.826 144 L CB 2.004 44.022 42.059 -0.067 0.000 1.373 144 L HN 0.789 nan 8.230 nan 0.000 0.450 145 H N -1.446 117.624 119.070 -0.001 0.000 3.079 145 H HA 0.754 5.310 4.556 -0.001 0.000 0.356 145 H C -1.804 173.536 175.328 0.021 0.000 1.221 145 H CA -0.951 55.105 56.048 0.013 0.000 1.185 145 H CB 1.728 31.477 29.762 -0.021 0.000 1.882 145 H HN 0.401 nan 8.280 nan 0.000 0.543 146 V N 1.950 121.901 119.914 0.061 0.000 2.823 146 V HA 0.290 4.409 4.120 -0.002 0.000 0.296 146 V C -1.174 174.970 176.094 0.083 0.000 1.250 146 V CA -0.495 61.821 62.300 0.027 0.000 0.939 146 V CB 1.746 33.560 31.823 -0.016 0.000 1.062 146 V HN 1.062 nan 8.190 nan 0.000 0.433 147 E N 3.736 123.989 120.200 0.088 0.000 2.227 147 E HA 0.475 4.824 4.350 -0.002 0.000 0.282 147 E C -0.537 176.083 176.600 0.033 0.000 1.015 147 E CA -0.436 56.004 56.400 0.066 0.000 0.823 147 E CB 1.357 31.099 29.700 0.070 0.000 1.081 147 E HN 0.755 nan 8.360 nan 0.000 0.396 148 T N 7.150 121.716 114.554 0.019 0.000 2.752 148 T HA 0.201 4.549 4.350 -0.002 0.000 0.295 148 T C -1.750 172.950 174.700 0.001 0.000 0.923 148 T CA -1.087 61.014 62.100 0.001 0.000 1.112 148 T CB 0.621 69.478 68.868 -0.019 0.000 0.884 148 T HN 0.495 nan 8.240 nan 0.000 0.525 163 I N -0.225 120.341 120.570 -0.008 0.000 2.472 163 I HA 0.556 4.725 4.170 -0.002 0.000 0.290 163 I C -2.101 174.001 176.117 -0.025 0.000 1.016 163 I CA -2.464 58.831 61.300 -0.007 0.000 1.348 163 I CB 0.116 38.113 38.000 -0.006 0.000 1.417 163 I HN 0.279 nan 8.210 nan 0.000 0.521 164 P HA 0.126 nan 4.420 nan 0.000 0.265 164 P C -0.431 176.824 177.300 -0.075 0.000 1.187 164 P CA 0.094 63.164 63.100 -0.051 0.000 0.766 164 P CB 0.328 31.989 31.700 -0.065 0.000 0.820 165 R N 2.045 122.498 120.500 -0.080 0.000 2.570 165 R HA 0.276 4.615 4.340 -0.002 0.000 0.277 165 R C 1.472 177.709 176.300 -0.104 0.000 1.039 165 R CA 0.968 57.005 56.100 -0.105 0.000 1.065 165 R CB -0.389 29.841 30.300 -0.117 0.000 0.964 165 R HN 0.878 nan 8.270 nan 0.000 0.428 166 G N 1.772 110.513 108.800 -0.097 0.000 2.205 166 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.261 166 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.261 166 G C 1.015 175.865 174.900 -0.082 0.000 0.980 166 G CA 0.608 45.666 45.100 -0.070 0.000 0.632 166 G HN 0.631 nan 8.290 nan 0.000 0.533 167 T N 1.160 115.650 114.554 -0.107 0.000 2.607 167 T HA -0.147 4.202 4.350 -0.002 0.000 0.267 167 T C 2.490 177.193 174.700 0.006 0.000 1.049 167 T CA 1.905 63.945 62.100 -0.100 0.000 1.162 167 T CB -0.259 68.572 68.868 -0.062 0.000 0.863 167 T HN 0.434 nan 8.240 nan 0.000 0.424 168 M N 0.531 120.139 119.600 0.013 0.000 2.279 168 M HA -0.124 4.354 4.480 -0.002 0.000 0.264 168 M C 2.433 178.770 176.300 0.060 0.000 1.062 168 M CA 1.386 56.707 55.300 0.035 0.000 1.099 168 M CB -0.373 32.235 32.600 0.013 0.000 1.394 168 M HN 0.183 nan 8.290 nan 0.000 0.426 169 Q N -0.094 119.738 119.800 0.055 0.000 2.096 169 Q HA -0.013 4.325 4.340 -0.002 0.000 0.197 169 Q C 1.976 178.063 176.000 0.146 0.000 0.964 169 Q CA 1.230 57.081 55.803 0.080 0.000 0.838 169 Q CB -0.109 28.666 28.738 0.062 0.000 0.906 169 Q HN 0.418 nan 8.270 nan 0.000 0.444 170 R N 0.122 120.714 120.500 0.154 0.000 2.092 170 R HA -0.031 4.308 4.340 -0.002 0.000 0.231 170 R C 1.818 178.373 176.300 0.424 0.000 1.119 170 R CA 1.390 57.672 56.100 0.302 0.000 0.970 170 R CB -0.335 30.018 30.300 0.088 0.000 0.864 170 R HN 0.397 nan 8.270 nan 0.000 0.440 171 N N 0.623 119.536 118.700 0.355 0.000 2.166 171 N HA -0.162 4.577 4.740 -0.002 0.000 0.186 171 N C 1.726 177.439 175.510 0.337 0.000 1.019 171 N CA 0.522 53.817 53.050 0.409 0.000 0.856 171 N CB -0.035 38.593 38.487 0.235 0.000 0.993 171 N HN 0.031 nan 8.380 nan 0.000 0.426 172 L N 1.231 122.588 121.223 0.223 0.000 2.083 172 L HA -0.049 4.290 4.340 -0.002 0.000 0.209 172 L C 2.158 179.204 176.870 0.293 0.000 1.083 172 L CA 1.320 56.276 54.840 0.194 0.000 0.752 172 L CB -0.600 41.525 42.059 0.110 0.000 0.899 172 L HN 0.066 nan 8.230 nan 0.000 0.433 173 A N -0.648 122.358 122.820 0.309 0.000 1.902 173 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 173 A C 2.263 180.114 177.584 0.446 0.000 1.181 173 A CA 1.862 54.106 52.037 0.344 0.000 0.623 173 A CB -0.831 18.351 19.000 0.304 0.000 0.818 173 A HN 0.487 nan 8.150 nan 0.000 0.443 174 L N -1.172 120.331 121.223 0.467 0.000 2.017 174 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 174 L C 2.820 179.921 176.870 0.385 0.000 1.073 174 L CA 1.876 56.959 54.840 0.405 0.000 0.745 174 L CB -0.415 41.858 42.059 0.357 0.000 0.894 174 L HN 0.454 nan 8.230 nan 0.000 0.432 175 R N -0.712 120.086 120.500 0.497 0.000 2.096 175 R HA -0.248 4.091 4.340 -0.002 0.000 0.235 175 R C 2.244 178.718 176.300 0.289 0.000 1.127 175 R CA 1.797 58.134 56.100 0.396 0.000 0.968 175 R CB -0.436 30.050 30.300 0.310 0.000 0.861 175 R HN 0.417 nan 8.270 nan 0.000 0.440 176 W N 0.963 122.360 121.300 0.162 0.000 2.358 176 W HA -0.160 4.499 4.660 -0.002 0.000 0.303 176 W C 1.464 178.062 176.519 0.132 0.000 1.208 176 W CA 1.348 58.766 57.345 0.123 0.000 1.274 176 W CB -0.173 29.364 29.460 0.130 0.000 1.138 176 W HN 0.056 nan 8.180 nan 0.000 0.515 177 L N 0.301 121.784 121.223 0.434 0.000 2.046 177 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 177 L C 2.603 179.545 176.870 0.121 0.000 1.077 177 L CA 1.640 56.672 54.840 0.319 0.000 0.747 177 L CB -0.797 41.449 42.059 0.311 0.000 0.896 177 L HN -0.096 nan 8.230 nan 0.000 0.432 178 R N -0.225 120.328 120.500 0.089 0.000 2.148 178 R HA -0.122 4.216 4.340 -0.002 0.000 0.227 178 R C 2.004 178.275 176.300 -0.047 0.000 1.103 178 R CA 0.993 57.117 56.100 0.039 0.000 0.983 178 R CB -0.098 30.238 30.300 0.059 0.000 0.874 178 R HN 0.444 nan 8.270 nan 0.000 0.451 179 E N -0.873 119.248 120.200 -0.132 0.000 2.299 179 E HA -0.028 4.321 4.350 -0.002 0.000 0.193 179 E C 1.170 177.538 176.600 -0.386 0.000 0.998 179 E CA 0.940 57.212 56.400 -0.213 0.000 0.851 179 E CB 0.414 29.996 29.700 -0.197 0.000 0.795 179 E HN 0.243 nan 8.360 nan 0.000 0.492 180 T N 0.111 114.301 114.554 -0.607 0.000 3.031 180 T HA 0.088 4.436 4.350 -0.002 0.000 0.254 180 T C 0.064 174.245 174.700 -0.864 0.000 1.060 180 T CA 0.506 62.052 62.100 -0.923 0.000 1.135 180 T CB 0.140 68.017 68.868 -1.652 0.000 0.896 180 T HN -0.073 nan 8.240 nan 0.000 0.472 181 F N 2.579 122.379 119.950 -0.249 0.000 2.482 181 F HA 0.444 4.970 4.527 -0.002 0.000 0.331 181 F C -2.347 173.392 175.800 -0.101 0.000 1.115 181 F CA -2.968 54.946 58.000 -0.143 0.000 0.955 181 F CB 1.286 40.218 39.000 -0.114 0.000 1.136 181 F HN -0.183 nan 8.300 nan 0.000 0.452 182 P HA 0.115 nan 4.420 nan 0.000 0.271 182 P C 0.681 178.012 177.300 0.051 0.000 1.218 182 P CA -0.362 62.761 63.100 0.037 0.000 0.780 182 P CB 1.363 33.073 31.700 0.017 0.000 0.901 183 R N 3.626 124.142 120.500 0.027 0.000 2.179 183 R HA -0.209 4.130 4.340 -0.002 0.000 0.238 183 R C 0.975 177.288 176.300 0.021 0.000 1.119 183 R CA 2.454 58.566 56.100 0.020 0.000 0.915 183 R CB -0.689 29.616 30.300 0.009 0.000 0.870 183 R HN 0.691 nan 8.270 nan 0.000 0.432 184 N N 0.941 119.653 118.700 0.019 0.000 3.131 184 N HA 0.062 4.801 4.740 -0.002 0.000 0.312 184 N C -0.620 174.906 175.510 0.026 0.000 1.433 184 N CA -0.255 52.806 53.050 0.019 0.000 1.141 184 N CB 0.780 39.275 38.487 0.013 0.000 1.431 184 N HN 0.186 nan 8.380 nan 0.000 0.523 185 S N 0.467 116.191 115.700 0.040 0.000 2.633 185 S HA 0.119 4.588 4.470 -0.002 0.000 0.257 185 S C 1.189 175.815 174.600 0.044 0.000 1.265 185 S CA -0.204 58.029 58.200 0.056 0.000 0.980 185 S CB 1.063 64.328 63.200 0.109 0.000 1.017 185 S HN 0.468 nan 8.310 nan 0.000 0.577 186 S N -2.031 113.700 115.700 0.052 0.000 2.603 186 S HA 0.197 4.666 4.470 -0.002 0.000 0.232 186 S C 0.270 174.895 174.600 0.042 0.000 1.016 186 S CA -0.339 57.884 58.200 0.039 0.000 0.976 186 S CB -0.311 62.909 63.200 0.034 0.000 0.921 186 S HN 0.670 nan 8.310 nan 0.000 0.516 187 Q N 4.481 124.318 119.800 0.063 0.000 2.423 187 Q HA 0.349 4.688 4.340 -0.002 0.000 0.235 187 Q C -2.462 173.542 176.000 0.008 0.000 1.100 187 Q CA -2.180 53.660 55.803 0.060 0.000 0.908 187 Q CB 0.469 29.291 28.738 0.140 0.000 1.312 187 Q HN 0.277 nan 8.270 nan 0.000 0.497 188 P HA 0.193 nan 4.420 nan 0.000 0.265 188 P C -0.415 176.880 177.300 -0.008 0.000 1.193 188 P CA 0.093 63.191 63.100 -0.003 0.000 0.765 188 P CB 1.063 32.768 31.700 0.008 0.000 0.823 189 G N 0.738 109.535 108.800 -0.004 0.000 2.692 189 G HA2 0.552 4.511 3.960 -0.002 0.000 0.291 189 G HA3 0.552 4.511 3.960 -0.002 0.000 0.291 189 G C -1.819 173.128 174.900 0.079 0.000 1.423 189 G CA -0.531 44.598 45.100 0.048 0.000 0.843 189 G HN 0.397 nan 8.290 nan 0.000 0.486 190 V N 0.083 120.075 119.914 0.129 0.000 2.709 190 V HA 0.623 4.742 4.120 -0.002 0.000 0.308 190 V C -0.411 175.792 176.094 0.182 0.000 1.062 190 V CA -0.738 61.641 62.300 0.132 0.000 0.901 190 V CB 1.928 33.816 31.823 0.108 0.000 1.003 190 V HN 0.646 nan 8.190 nan 0.000 0.425 191 V N 4.385 124.388 119.914 0.149 0.000 2.459 191 V HA 0.499 4.618 4.120 -0.002 0.000 0.295 191 V C -1.075 175.052 176.094 0.055 0.000 1.029 191 V CA -0.646 61.694 62.300 0.067 0.000 0.874 191 V CB 1.540 33.338 31.823 -0.042 0.000 0.985 191 V HN 0.825 nan 8.190 nan 0.000 0.438 192 Y N 4.366 124.547 120.300 -0.199 0.000 2.373 192 Y HA 0.603 5.152 4.550 -0.002 0.000 0.336 192 Y C -1.100 174.636 175.900 -0.273 0.000 0.979 192 Y CA -1.026 56.979 58.100 -0.158 0.000 1.080 192 Y CB 1.660 40.138 38.460 0.030 0.000 1.190 192 Y HN 0.568 nan 8.280 nan 0.000 0.446 193 F N 5.580 125.273 119.950 -0.428 0.000 2.368 193 F HA 0.568 5.093 4.527 -0.002 0.000 0.362 193 F C 0.265 175.703 175.800 -0.603 0.000 1.137 193 F CA -0.473 57.322 58.000 -0.343 0.000 1.161 193 F CB 0.950 39.856 39.000 -0.157 0.000 1.265 193 F HN 0.568 nan 8.300 nan 0.000 0.530 194 A N 3.340 125.975 122.820 -0.308 0.000 2.277 194 A HA 0.472 4.791 4.320 -0.002 0.000 0.318 194 A C -0.429 177.239 177.584 0.140 0.000 1.339 194 A CA -0.872 51.066 52.037 -0.165 0.000 0.875 194 A CB 0.100 18.893 19.000 -0.344 0.000 1.158 194 A HN 0.499 nan 8.150 nan 0.000 0.514 195 D N 1.629 122.151 120.400 0.204 0.000 2.382 195 D HA 0.098 4.737 4.640 -0.002 0.000 0.240 195 D C 0.794 177.253 176.300 0.264 0.000 1.146 195 D CA 0.273 54.384 54.000 0.185 0.000 0.897 195 D CB 0.908 41.771 40.800 0.106 0.000 1.197 195 D HN 0.675 nan 8.370 nan 0.000 0.432 196 D N -0.234 120.296 120.400 0.217 0.000 2.363 196 D HA -0.139 4.500 4.640 -0.002 0.000 0.226 196 D C 0.506 176.918 176.300 0.186 0.000 1.020 196 D CA 0.387 54.528 54.000 0.234 0.000 0.892 196 D CB -0.022 40.889 40.800 0.184 0.000 0.900 196 D HN 0.368 nan 8.370 nan 0.000 0.531 197 D N -0.973 119.504 120.400 0.128 0.000 2.441 197 D HA 0.003 4.642 4.640 -0.002 0.000 0.210 197 D C 0.045 176.350 176.300 0.010 0.000 1.102 197 D CA -0.435 53.603 54.000 0.063 0.000 0.840 197 D CB -0.952 39.866 40.800 0.030 0.000 0.990 197 D HN 0.122 nan 8.370 nan 0.000 0.505 198 N N -0.073 118.614 118.700 -0.022 0.000 2.354 198 N HA 0.241 4.980 4.740 -0.002 0.000 0.246 198 N C -0.559 174.787 175.510 -0.273 0.000 1.285 198 N CA 0.256 53.184 53.050 -0.203 0.000 0.925 198 N CB 0.633 38.888 38.487 -0.387 0.000 1.174 198 N HN -0.141 nan 8.380 nan 0.000 0.478 199 T N 1.265 115.668 114.554 -0.251 0.000 2.779 199 T HA 0.355 4.704 4.350 -0.002 0.000 0.280 199 T C -1.212 173.424 174.700 -0.106 0.000 0.987 199 T CA -0.332 61.724 62.100 -0.073 0.000 0.966 199 T CB 0.189 69.097 68.868 0.065 0.000 0.933 199 T HN 0.243 nan 8.240 nan 0.000 0.442 200 Y N 1.374 121.873 120.300 0.332 0.000 2.364 200 Y HA 0.505 5.054 4.550 -0.002 0.000 0.340 200 Y C 0.883 176.968 175.900 0.309 0.000 0.975 200 Y CA -1.150 57.125 58.100 0.292 0.000 1.089 200 Y CB 1.403 40.040 38.460 0.296 0.000 1.192 200 Y HN 0.658 nan 8.280 nan 0.000 0.454 201 S N 2.226 118.153 115.700 0.378 0.000 2.632 201 S HA 0.371 4.840 4.470 -0.002 0.000 0.271 201 S C 0.716 175.442 174.600 0.210 0.000 1.260 201 S CA -0.760 57.612 58.200 0.287 0.000 1.010 201 S CB 0.834 64.176 63.200 0.237 0.000 0.965 201 S HN 0.788 nan 8.310 nan 0.000 0.534 202 L N 0.477 121.805 121.223 0.174 0.000 2.217 202 L HA -0.016 4.323 4.340 -0.002 0.000 0.211 202 L C 2.815 179.746 176.870 0.102 0.000 1.107 202 L CA 1.401 56.360 54.840 0.197 0.000 0.783 202 L CB -0.571 41.516 42.059 0.047 0.000 0.919 202 L HN 0.898 nan 8.230 nan 0.000 0.442 203 E N 0.726 120.920 120.200 -0.010 0.000 2.204 203 E HA -0.253 4.096 4.350 -0.002 0.000 0.195 203 E C 2.218 178.680 176.600 -0.230 0.000 0.990 203 E CA 0.690 57.033 56.400 -0.094 0.000 0.821 203 E CB 0.078 29.718 29.700 -0.100 0.000 0.750 203 E HN 0.318 nan 8.360 nan 0.000 0.477 204 L N 0.147 121.154 121.223 -0.361 0.000 2.012 204 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 204 L C 1.866 178.251 176.870 -0.808 0.000 1.073 204 L CA 1.795 56.189 54.840 -0.743 0.000 0.748 204 L CB -0.490 41.025 42.059 -0.907 0.000 0.891 204 L HN 0.160 nan 8.230 nan 0.000 0.431 205 F N -0.122 119.624 119.950 -0.340 0.000 2.234 205 F HA -0.120 4.406 4.527 -0.002 0.000 0.299 205 F C 2.388 178.051 175.800 -0.229 0.000 1.087 205 F CA 1.271 59.090 58.000 -0.300 0.000 1.340 205 F CB -0.548 38.325 39.000 -0.212 0.000 1.031 205 F HN 0.162 nan 8.300 nan 0.000 0.500 206 E N 0.154 120.329 120.200 -0.042 0.000 2.106 206 E HA -0.171 4.178 4.350 -0.002 0.000 0.192 206 E C 2.084 178.620 176.600 -0.106 0.000 0.984 206 E CA 1.070 57.438 56.400 -0.054 0.000 0.806 206 E CB -0.180 29.490 29.700 -0.050 0.000 0.750 206 E HN 0.381 nan 8.360 nan 0.000 0.458 207 E N 0.702 120.782 120.200 -0.201 0.000 2.072 207 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 207 E C 2.229 178.731 176.600 -0.163 0.000 0.985 207 E CA 1.264 57.541 56.400 -0.205 0.000 0.801 207 E CB -0.179 29.326 29.700 -0.325 0.000 0.750 207 E HN 0.448 nan 8.360 nan 0.000 0.452 208 M N -0.734 118.710 119.600 -0.260 0.000 2.506 208 M HA 0.115 4.594 4.480 -0.002 0.000 0.260 208 M C 2.069 178.368 176.300 -0.002 0.000 1.104 208 M CA 0.923 56.168 55.300 -0.093 0.000 1.112 208 M CB -0.012 32.469 32.600 -0.199 0.000 1.401 208 M HN -0.174 nan 8.290 nan 0.000 0.473 209 R N 1.490 121.974 120.500 -0.025 0.000 2.105 209 R HA -0.099 4.240 4.340 -0.002 0.000 0.239 209 R C 1.910 178.222 176.300 0.021 0.000 1.135 209 R CA 1.931 58.035 56.100 0.007 0.000 0.967 209 R CB -0.144 30.155 30.300 -0.002 0.000 0.861 209 R HN 0.676 nan 8.270 nan 0.000 0.442 210 S N -0.663 115.049 115.700 0.020 0.000 2.650 210 S HA 0.025 4.494 4.470 -0.002 0.000 0.219 210 S C 0.309 174.938 174.600 0.049 0.000 0.960 210 S CA -0.174 58.043 58.200 0.028 0.000 0.925 210 S CB 0.053 63.265 63.200 0.019 0.000 0.775 210 S HN 0.064 nan 8.310 nan 0.000 0.525 211 T N 3.039 117.637 114.554 0.073 0.000 2.800 211 T HA 0.030 4.378 4.350 -0.002 0.000 0.283 211 T C 1.027 175.772 174.700 0.074 0.000 0.999 211 T CA 0.220 62.379 62.100 0.098 0.000 1.176 211 T CB 0.632 69.584 68.868 0.141 0.000 0.973 211 T HN 0.461 nan 8.240 nan 0.000 0.519 212 R N 2.544 123.084 120.500 0.067 0.000 2.087 212 R HA 0.136 4.475 4.340 -0.002 0.000 0.216 212 R C 1.965 178.295 176.300 0.051 0.000 1.114 212 R CA 0.620 56.750 56.100 0.050 0.000 1.002 212 R CB 0.248 30.573 30.300 0.041 0.000 0.903 212 R HN 0.562 nan 8.270 nan 0.000 0.445 213 R N -1.495 119.041 120.500 0.060 0.000 3.255 213 R HA 0.344 4.683 4.340 -0.002 0.000 0.151 213 R C -0.501 175.843 176.300 0.074 0.000 1.600 213 R CA -0.050 56.082 56.100 0.054 0.000 1.255 213 R CB 0.868 31.195 30.300 0.044 0.000 1.317 213 R HN -0.106 nan 8.270 nan 0.000 0.467 214 V N 2.061 122.024 119.914 0.083 0.000 2.668 214 V HA 0.297 4.416 4.120 -0.002 0.000 0.304 214 V C -0.887 175.281 176.094 0.123 0.000 1.071 214 V CA -0.808 61.556 62.300 0.106 0.000 0.894 214 V CB 1.926 33.777 31.823 0.046 0.000 1.008 214 V HN 0.543 nan 8.190 nan 0.000 0.425 215 S N 3.699 119.498 115.700 0.164 0.000 2.593 215 S HA 0.957 5.426 4.470 -0.002 0.000 0.297 215 S C -0.508 174.086 174.600 -0.009 0.000 1.112 215 S CA -0.690 57.614 58.200 0.173 0.000 1.043 215 S CB 2.112 65.516 63.200 0.341 0.000 1.054 215 S HN 1.408 nan 8.310 nan 0.000 0.516 216 V N -1.727 118.177 119.914 -0.017 0.000 3.114 216 V HA 1.011 5.130 4.120 -0.002 0.000 0.308 216 V C -1.563 174.516 176.094 -0.025 0.000 1.168 216 V CA -1.086 61.053 62.300 -0.268 0.000 1.015 216 V CB 0.862 32.714 31.823 0.048 0.000 1.050 216 V HN 1.313 nan 8.190 nan 0.000 0.433 217 W N 0.172 121.563 121.300 0.150 0.000 2.989 217 W HA 0.890 5.549 4.660 -0.002 0.000 0.344 217 W C -3.430 173.124 176.519 0.058 0.000 1.233 217 W CA -2.059 55.317 57.345 0.052 0.000 1.187 217 W CB 0.188 29.628 29.460 -0.034 0.000 1.443 217 W HN 0.471 nan 8.180 nan 0.000 0.573 218 P HA 0.276 nan 4.420 nan 0.000 0.271 218 P C -0.844 176.536 177.300 0.133 0.000 1.218 218 P CA -0.012 63.171 63.100 0.138 0.000 0.780 218 P CB 0.978 32.653 31.700 -0.042 0.000 0.901 219 V N 2.104 122.078 119.914 0.100 0.000 2.577 219 V HA 0.590 4.709 4.120 -0.002 0.000 0.303 219 V C 0.151 176.231 176.094 -0.023 0.000 1.042 219 V CA -0.897 61.428 62.300 0.041 0.000 0.872 219 V CB 1.560 33.458 31.823 0.125 0.000 0.998 219 V HN 0.644 nan 8.190 nan 0.000 0.423 220 A N 3.758 126.438 122.820 -0.234 0.000 2.322 220 A HA 0.796 5.115 4.320 -0.002 0.000 0.269 220 A C -0.052 177.381 177.584 -0.252 0.000 1.094 220 A CA -0.164 51.630 52.037 -0.405 0.000 0.807 220 A CB -0.245 18.210 19.000 -0.908 0.000 1.047 220 A HN 1.230 nan 8.150 nan 0.000 0.487 221 F N -1.172 118.892 119.950 0.191 0.000 3.040 221 F HA -0.145 4.381 4.527 -0.002 0.000 0.298 221 F C 0.277 176.095 175.800 0.029 0.000 0.948 221 F CA 0.486 58.572 58.000 0.143 0.000 1.022 221 F CB -2.699 36.428 39.000 0.212 0.000 1.023 221 F HN 0.853 nan 8.300 nan 0.000 0.742 222 V N -3.676 116.295 119.914 0.094 0.000 3.040 222 V HA 0.969 5.088 4.120 -0.002 0.000 0.312 222 V C 0.955 177.035 176.094 -0.023 0.000 1.115 222 V CA -0.895 61.362 62.300 -0.070 0.000 0.998 222 V CB 1.624 33.387 31.823 -0.100 0.000 1.042 222 V HN 1.517 nan 8.190 nan 0.000 0.433 223 G N 0.601 109.366 108.800 -0.059 0.000 2.258 223 G HA2 0.104 4.063 3.960 -0.002 0.000 0.274 223 G HA3 0.104 4.063 3.960 -0.002 0.000 0.274 223 G C 1.421 176.320 174.900 -0.001 0.000 1.021 223 G CA 0.944 46.037 45.100 -0.012 0.000 0.798 223 G HN 2.915 nan 8.290 nan 0.000 0.507 224 G N -2.125 106.669 108.800 -0.011 0.000 2.179 224 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.257 224 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.257 224 G C 0.295 175.212 174.900 0.028 0.000 1.010 224 G CA 0.983 46.089 45.100 0.009 0.000 0.736 224 G HN 1.393 nan 8.290 nan 0.000 0.513 225 L N -2.484 118.761 121.223 0.037 0.000 2.283 225 L HA 0.578 4.917 4.340 -0.002 0.000 0.259 225 L C 1.813 178.732 176.870 0.082 0.000 1.027 225 L CA -1.391 53.456 54.840 0.012 0.000 0.828 225 L CB 1.056 43.071 42.059 -0.074 0.000 1.380 225 L HN -0.016 nan 8.230 nan 0.000 0.425 226 R N 0.077 120.602 120.500 0.042 0.000 2.148 226 R HA -0.052 4.287 4.340 -0.002 0.000 0.227 226 R C -1.005 175.382 176.300 0.146 0.000 1.103 226 R CA 1.228 57.432 56.100 0.173 0.000 0.983 226 R CB -0.019 30.378 30.300 0.162 0.000 0.874 226 R HN 0.556 nan 8.270 nan 0.000 0.451 227 Y N -3.110 117.190 120.300 0.000 0.000 2.661 227 Y HA 0.350 4.899 4.550 -0.002 0.000 0.339 227 Y C -1.856 174.042 175.900 -0.004 0.000 1.186 227 Y CA -1.478 56.590 58.100 -0.055 0.000 1.137 227 Y CB 0.721 39.112 38.460 -0.114 0.000 1.354 227 Y HN -0.226 nan 8.280 nan 0.000 0.469 228 E N 1.785 122.097 120.200 0.187 0.000 2.202 228 E HA 0.873 5.221 4.350 -0.002 0.000 0.272 228 E C -1.127 175.647 176.600 0.289 0.000 0.951 228 E CA -1.286 55.203 56.400 0.148 0.000 0.813 228 E CB 2.221 31.980 29.700 0.097 0.000 1.151 228 E HN 0.893 nan 8.360 nan 0.000 0.398 229 A N 3.062 126.043 122.820 0.269 0.000 2.574 229 A HA 0.580 4.899 4.320 -0.002 0.000 0.297 229 A C -2.789 174.935 177.584 0.234 0.000 1.062 229 A CA -1.512 50.683 52.037 0.262 0.000 0.686 229 A CB 1.517 20.692 19.000 0.292 0.000 1.285 229 A HN 0.304 nan 8.150 nan 0.000 0.403 230 P HA 0.289 nan 4.420 nan 0.000 0.271 230 P C -0.621 176.620 177.300 -0.097 0.000 1.218 230 P CA -0.249 62.860 63.100 0.016 0.000 0.780 230 P CB 0.507 32.157 31.700 -0.084 0.000 0.901 231 R N 2.462 122.818 120.500 -0.242 0.000 2.221 231 R HA 0.406 4.745 4.340 -0.002 0.000 0.327 231 R C -1.294 174.885 176.300 -0.202 0.000 1.033 231 R CA -0.404 55.592 56.100 -0.174 0.000 0.887 231 R CB 0.218 30.409 30.300 -0.182 0.000 1.057 231 R HN 0.249 nan 8.270 nan 0.000 0.455 232 V N 5.240 125.081 119.914 -0.122 0.000 2.495 232 V HA 0.218 4.337 4.120 -0.002 0.000 0.298 232 V C -0.198 175.850 176.094 -0.077 0.000 1.031 232 V CA -1.111 61.125 62.300 -0.107 0.000 0.871 232 V CB 1.668 33.447 31.823 -0.072 0.000 0.988 232 V HN 0.931 nan 8.190 nan 0.000 0.432 233 N N 3.186 121.840 118.700 -0.077 0.000 2.364 233 N HA 0.289 5.027 4.740 -0.002 0.000 0.264 233 N C 1.354 176.840 175.510 -0.041 0.000 1.263 233 N CA 0.050 53.066 53.050 -0.056 0.000 0.959 233 N CB 0.462 38.914 38.487 -0.058 0.000 1.204 233 N HN 0.574 nan 8.380 nan 0.000 0.550 234 G N -1.611 107.170 108.800 -0.032 0.000 2.479 234 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.220 234 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.220 234 G C 1.135 176.022 174.900 -0.023 0.000 1.115 234 G CA 0.868 45.954 45.100 -0.024 0.000 0.757 234 G HN 0.801 nan 8.290 nan 0.000 0.560 235 A N -0.445 122.360 122.820 -0.027 0.000 2.208 235 A HA 0.464 4.783 4.320 -0.002 0.000 0.209 235 A C 1.979 179.548 177.584 -0.024 0.000 1.161 235 A CA 1.313 53.336 52.037 -0.023 0.000 0.782 235 A CB -0.332 18.653 19.000 -0.025 0.000 0.816 235 A HN 1.567 nan 8.150 nan 0.000 0.477 236 G N -0.966 107.816 108.800 -0.029 0.000 2.132 236 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.228 236 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.228 236 G C -0.071 174.807 174.900 -0.037 0.000 1.000 236 G CA 0.247 45.330 45.100 -0.028 0.000 0.693 236 G HN 0.354 nan 8.290 nan 0.000 0.515 237 K N 0.170 120.538 120.400 -0.053 0.000 2.156 237 K HA 0.632 4.951 4.320 -0.002 0.000 0.254 237 K C 0.373 176.904 176.600 -0.116 0.000 0.950 237 K CA -0.785 55.459 56.287 -0.070 0.000 0.849 237 K CB 2.297 34.758 32.500 -0.064 0.000 1.100 237 K HN 0.080 nan 8.250 nan 0.000 0.434 238 V N 3.155 122.977 119.914 -0.154 0.000 2.455 238 V HA 0.037 4.155 4.120 -0.002 0.000 0.273 238 V C 1.202 177.116 176.094 -0.301 0.000 1.045 238 V CA -0.139 61.996 62.300 -0.276 0.000 0.976 238 V CB 0.883 32.492 31.823 -0.357 0.000 0.993 238 V HN 0.662 nan 8.190 nan 0.000 0.475 239 V N 2.256 121.976 119.914 -0.323 0.000 3.477 239 V HA 0.558 4.677 4.120 -0.002 0.000 0.297 239 V C 0.578 176.465 176.094 -0.345 0.000 1.433 239 V CA 0.176 62.314 62.300 -0.271 0.000 1.052 239 V CB -0.206 31.513 31.823 -0.172 0.000 0.895 239 V HN 0.840 nan 8.190 nan 0.000 0.438 240 R N -1.661 118.508 120.500 -0.551 0.000 3.197 240 R HA 0.396 4.735 4.340 -0.002 0.000 0.271 240 R C -2.221 173.546 176.300 -0.888 0.000 0.931 240 R CA -0.503 55.232 56.100 -0.608 0.000 0.805 240 R CB 0.742 30.866 30.300 -0.294 0.000 1.572 240 R HN 0.313 nan 8.270 nan 0.000 0.462 241 W N 1.076 122.278 121.300 -0.165 0.000 2.957 241 W HA 0.487 5.146 4.660 -0.002 0.000 0.336 241 W C -0.684 175.766 176.519 -0.116 0.000 1.087 241 W CA -0.615 56.654 57.345 -0.126 0.000 1.235 241 W CB 1.426 30.800 29.460 -0.143 0.000 1.399 241 W HN 0.110 nan 8.180 nan 0.000 0.480 242 K N 3.210 123.696 120.400 0.143 0.000 2.150 242 K HA 0.325 4.644 4.320 -0.002 0.000 0.261 242 K C 0.112 176.749 176.600 0.061 0.000 1.127 242 K CA -0.021 56.306 56.287 0.066 0.000 0.989 242 K CB 0.235 32.770 32.500 0.058 0.000 1.475 242 K HN 0.529 nan 8.250 nan 0.000 0.391 243 T N -3.001 111.576 114.554 0.039 0.000 2.841 243 T HA 0.327 4.675 4.350 -0.002 0.000 0.296 243 T C 0.671 175.379 174.700 0.013 0.000 1.166 243 T CA -0.879 61.235 62.100 0.024 0.000 1.007 243 T CB 1.476 70.360 68.868 0.027 0.000 1.253 243 T HN -0.016 nan 8.240 nan 0.000 0.511 244 V N -0.282 119.656 119.914 0.039 0.000 2.788 244 V HA 0.329 4.448 4.120 -0.002 0.000 0.241 244 V C 0.680 176.832 176.094 0.096 0.000 1.083 244 V CA 0.148 62.480 62.300 0.054 0.000 1.103 244 V CB -0.377 31.480 31.823 0.057 0.000 0.800 244 V HN 0.833 nan 8.190 nan 0.000 0.476 245 F N 2.645 122.583 119.950 -0.021 0.000 2.472 245 F HA 0.310 4.836 4.527 -0.002 0.000 0.364 245 F C 0.629 176.412 175.800 -0.028 0.000 1.090 245 F CA -0.902 57.087 58.000 -0.018 0.000 1.188 245 F CB -0.371 38.610 39.000 -0.032 0.000 1.105 245 F HN 0.248 nan 8.300 nan 0.000 0.536 246 D N 6.888 126.897 120.400 -0.653 0.000 2.894 246 D HA -0.187 4.452 4.640 -0.002 0.000 0.216 246 D C -1.877 174.213 176.300 -0.350 0.000 1.245 246 D CA 0.217 53.874 54.000 -0.572 0.000 0.728 246 D CB -0.086 40.134 40.800 -0.966 0.000 0.924 246 D HN 0.407 nan 8.370 nan 0.000 0.395 247 P HA -0.114 nan 4.420 nan 0.000 0.223 247 P C 0.325 177.480 177.300 -0.242 0.000 1.144 247 P CA 1.119 64.124 63.100 -0.158 0.000 0.783 247 P CB 0.137 31.759 31.700 -0.130 0.000 0.771 248 H N -2.081 116.945 119.070 -0.074 0.000 2.487 248 H HA 0.221 4.776 4.556 -0.002 0.000 0.290 248 H C 0.567 175.856 175.328 -0.065 0.000 1.081 248 H CA -0.333 55.700 56.048 -0.025 0.000 1.116 248 H CB -0.175 29.579 29.762 -0.013 0.000 1.560 248 H HN -0.004 nan 8.280 nan 0.000 0.548 249 R N 0.843 121.256 120.500 -0.145 0.000 2.694 249 R HA 0.012 4.350 4.340 -0.002 0.000 0.268 249 R C -1.513 174.673 176.300 -0.189 0.000 1.061 249 R CA -1.292 54.650 56.100 -0.263 0.000 1.133 249 R CB 0.068 29.939 30.300 -0.715 0.000 1.020 249 R HN 0.122 nan 8.270 nan 0.000 0.475 250 P HA -0.172 nan 4.420 nan 0.000 0.216 250 P C -0.348 176.655 177.300 -0.494 0.000 1.157 250 P CA 1.576 64.598 63.100 -0.131 0.000 0.880 250 P CB 0.198 31.984 31.700 0.145 0.000 0.791 251 F N -2.106 117.647 119.950 -0.328 0.000 2.810 251 F HA 0.469 4.995 4.527 -0.002 0.000 0.373 251 F C -0.079 175.036 175.800 -1.142 0.000 1.174 251 F CA -1.150 56.405 58.000 -0.742 0.000 1.141 251 F CB 0.473 39.204 39.000 -0.449 0.000 1.420 251 F HN -0.252 nan 8.300 nan 0.000 0.518 252 A N 4.739 126.557 122.820 -1.671 0.000 2.990 252 A HA 0.601 4.920 4.320 -0.002 0.000 0.282 252 A C -0.259 176.816 177.584 -0.847 0.000 1.688 252 A CA 0.056 51.486 52.037 -1.011 0.000 1.391 252 A CB -0.546 18.024 19.000 -0.717 0.000 1.112 252 A HN 0.759 nan 8.150 nan 0.000 0.588 253 I N 0.306 120.537 120.570 -0.565 0.000 2.841 253 I HA 0.285 4.454 4.170 -0.002 0.000 0.298 253 I C -1.101 174.986 176.117 -0.049 0.000 1.304 253 I CA -0.813 60.330 61.300 -0.262 0.000 1.019 253 I CB 2.107 39.944 38.000 -0.271 0.000 1.282 253 I HN 0.482 nan 8.210 nan 0.000 0.432 254 D N 4.093 124.517 120.400 0.039 0.000 2.344 254 D HA 0.113 4.752 4.640 -0.002 0.000 0.244 254 D C 1.045 177.456 176.300 0.185 0.000 1.134 254 D CA -0.209 53.848 54.000 0.096 0.000 0.930 254 D CB 1.325 42.181 40.800 0.094 0.000 1.175 254 D HN 0.566 nan 8.370 nan 0.000 0.437 255 M N 3.142 122.838 119.600 0.160 0.000 2.143 255 M HA -0.164 4.315 4.480 -0.002 0.000 0.258 255 M C 1.529 177.779 176.300 -0.084 0.000 1.071 255 M CA 2.151 57.499 55.300 0.081 0.000 1.088 255 M CB -0.566 32.039 32.600 0.009 0.000 1.360 255 M HN 0.507 nan 8.290 nan 0.000 0.404 256 A N -1.272 121.608 122.820 0.100 0.000 2.235 256 A HA 0.330 4.648 4.320 -0.002 0.000 0.208 256 A C 1.899 179.758 177.584 0.458 0.000 1.172 256 A CA 0.843 53.038 52.037 0.264 0.000 0.786 256 A CB -1.228 17.980 19.000 0.347 0.000 0.804 256 A HN 0.611 nan 8.150 nan 0.000 0.479 257 G N -0.659 108.226 108.800 0.141 0.000 3.284 257 G HA2 0.427 4.386 3.960 -0.002 0.000 0.236 257 G HA3 0.427 4.386 3.960 -0.002 0.000 0.236 257 G C 0.059 174.406 174.900 -0.922 0.000 1.158 257 G CA 0.296 45.246 45.100 -0.250 0.000 0.774 257 G HN 0.627 nan 8.290 nan 0.000 0.545 258 F N -2.161 117.473 119.950 -0.526 0.000 2.686 258 F HA 0.849 5.375 4.527 -0.002 0.000 0.311 258 F C -0.728 175.108 175.800 0.060 0.000 1.128 258 F CA -2.056 55.571 58.000 -0.622 0.000 0.946 258 F CB 1.212 40.069 39.000 -0.239 0.000 1.336 258 F HN 0.112 nan 8.300 nan 0.000 0.457 259 A N 1.193 124.206 122.820 0.321 0.000 2.498 259 A HA 0.854 5.173 4.320 -0.002 0.000 0.298 259 A C -2.024 175.801 177.584 0.402 0.000 1.075 259 A CA -0.914 51.391 52.037 0.447 0.000 0.714 259 A CB 1.852 21.130 19.000 0.463 0.000 1.299 259 A HN 1.028 nan 8.150 nan 0.000 0.407 260 V N 1.566 121.680 119.914 0.333 0.000 2.588 260 V HA 0.319 4.438 4.120 -0.002 0.000 0.304 260 V C 0.184 176.370 176.094 0.152 0.000 1.042 260 V CA -0.854 61.587 62.300 0.234 0.000 0.877 260 V CB 1.701 33.672 31.823 0.245 0.000 0.996 260 V HN 1.007 nan 8.190 nan 0.000 0.425 261 N N 2.100 120.866 118.700 0.110 0.000 2.458 261 N HA 0.039 4.778 4.740 -0.002 0.000 0.258 261 N C 0.989 176.529 175.510 0.051 0.000 1.219 261 N CA -0.330 52.765 53.050 0.075 0.000 0.902 261 N CB 0.772 39.292 38.487 0.055 0.000 1.076 261 N HN 0.709 nan 8.380 nan 0.000 0.455 262 L N 4.384 125.624 121.223 0.029 0.000 2.081 262 L HA -0.156 4.182 4.340 -0.002 0.000 0.212 262 L C 2.322 179.176 176.870 -0.026 0.000 1.080 262 L CA 1.713 56.540 54.840 -0.022 0.000 0.754 262 L CB -0.599 41.396 42.059 -0.107 0.000 0.893 262 L HN 0.688 nan 8.230 nan 0.000 0.433 263 R N -1.020 119.472 120.500 -0.014 0.000 2.103 263 R HA -0.208 4.130 4.340 -0.002 0.000 0.242 263 R C 2.178 178.475 176.300 -0.005 0.000 1.142 263 R CA 1.962 58.057 56.100 -0.008 0.000 0.960 263 R CB -0.322 29.979 30.300 0.002 0.000 0.858 263 R HN 0.377 nan 8.270 nan 0.000 0.439 264 L N 0.697 121.921 121.223 0.002 0.000 2.083 264 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 264 L C 2.240 179.098 176.870 -0.021 0.000 1.083 264 L CA 1.255 56.092 54.840 -0.006 0.000 0.752 264 L CB -0.404 41.656 42.059 0.001 0.000 0.899 264 L HN 0.236 nan 8.230 nan 0.000 0.433 265 I N -0.813 119.751 120.570 -0.011 0.000 2.226 265 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 265 I C 2.377 178.472 176.117 -0.038 0.000 1.100 265 I CA 1.498 62.784 61.300 -0.024 0.000 1.374 265 I CB -0.921 37.086 38.000 0.011 0.000 1.057 265 I HN 0.246 nan 8.210 nan 0.000 0.413 266 L N -0.243 120.969 121.223 -0.019 0.000 2.109 266 L HA -0.180 4.159 4.340 -0.002 0.000 0.207 266 L C 2.606 179.467 176.870 -0.016 0.000 1.086 266 L CA 1.030 55.865 54.840 -0.008 0.000 0.760 266 L CB -0.577 41.487 42.059 0.009 0.000 0.910 266 L HN 0.284 nan 8.230 nan 0.000 0.437 267 Q N 0.003 119.792 119.800 -0.018 0.000 2.079 267 Q HA -0.058 4.281 4.340 -0.002 0.000 0.200 267 Q C 0.684 176.666 176.000 -0.030 0.000 0.974 267 Q CA 0.835 56.627 55.803 -0.017 0.000 0.840 267 Q CB 0.141 28.872 28.738 -0.013 0.000 0.898 267 Q HN 0.282 nan 8.270 nan 0.000 0.430 268 R N 1.495 121.965 120.500 -0.049 0.000 4.390 268 R HA 0.087 4.426 4.340 -0.002 0.000 0.229 268 R C 1.133 177.370 176.300 -0.105 0.000 1.674 268 R CA 0.084 56.142 56.100 -0.070 0.000 1.526 268 R CB -0.287 29.961 30.300 -0.086 0.000 1.418 268 R HN 0.274 nan 8.270 nan 0.000 0.790 269 S N -0.013 115.644 115.700 -0.071 0.000 2.440 269 S HA -0.160 4.308 4.470 -0.002 0.000 0.238 269 S C 1.165 175.709 174.600 -0.095 0.000 1.010 269 S CA 0.878 59.035 58.200 -0.072 0.000 0.972 269 S CB 0.140 63.333 63.200 -0.012 0.000 0.774 269 S HN 0.288 nan 8.310 nan 0.000 0.501 270 Q N 0.722 120.480 119.800 -0.071 0.000 2.282 270 Q HA 0.481 4.820 4.340 -0.002 0.000 0.206 270 Q C 0.312 176.269 176.000 -0.073 0.000 0.878 270 Q CA 0.378 56.188 55.803 0.012 0.000 0.944 270 Q CB 0.326 29.100 28.738 0.059 0.000 1.100 270 Q HN 0.675 nan 8.270 nan 0.000 0.509 271 A N 0.985 123.648 122.820 -0.262 0.000 2.347 271 A HA 0.516 4.835 4.320 -0.002 0.000 0.287 271 A C -1.003 176.271 177.584 -0.518 0.000 1.199 271 A CA -0.013 51.862 52.037 -0.270 0.000 0.851 271 A CB -0.041 18.820 19.000 -0.233 0.000 1.118 271 A HN 0.102 nan 8.150 nan 0.000 0.525 272 Y N 0.294 120.532 120.300 -0.104 0.000 2.634 272 Y HA 0.540 5.089 4.550 -0.002 0.000 0.340 272 Y C -0.174 175.635 175.900 -0.152 0.000 1.058 272 Y CA -0.982 57.052 58.100 -0.111 0.000 1.081 272 Y CB 1.404 39.868 38.460 0.007 0.000 1.295 272 Y HN 0.627 nan 8.280 nan 0.000 0.487 273 F N 1.623 121.661 119.950 0.146 0.000 2.484 273 F HA 0.194 4.720 4.527 -0.002 0.000 0.360 273 F C 0.675 176.513 175.800 0.064 0.000 1.101 273 F CA -0.148 57.877 58.000 0.041 0.000 1.251 273 F CB 0.540 39.526 39.000 -0.023 0.000 1.132 273 F HN 0.156 nan 8.300 nan 0.000 0.570 274 K N 3.927 124.466 120.400 0.232 0.000 2.326 274 K HA 0.240 4.559 4.320 -0.002 0.000 0.275 274 K C 0.530 177.205 176.600 0.125 0.000 1.018 274 K CA -0.217 56.158 56.287 0.146 0.000 0.962 274 K CB 0.568 33.135 32.500 0.112 0.000 0.953 274 K HN 0.769 nan 8.250 nan 0.000 0.475 275 L N 0.697 121.970 121.223 0.083 0.000 2.766 275 L HA 0.374 4.713 4.340 -0.002 0.000 0.241 275 L C 1.782 178.674 176.870 0.036 0.000 1.080 275 L CA -0.757 54.115 54.840 0.054 0.000 0.909 275 L CB -0.125 41.958 42.059 0.040 0.000 1.277 275 L HN 0.377 nan 8.230 nan 0.000 0.510 276 R N 2.127 122.648 120.500 0.035 0.000 2.053 276 R HA 0.210 4.549 4.340 -0.002 0.000 0.174 276 R C 1.260 177.573 176.300 0.021 0.000 0.971 276 R CA 1.464 57.578 56.100 0.022 0.000 1.242 276 R CB -1.062 29.250 30.300 0.019 0.000 0.679 276 R HN 0.277 nan 8.270 nan 0.000 0.567 277 G N 0.656 109.466 108.800 0.017 0.000 2.852 277 G HA2 0.314 4.273 3.960 -0.002 0.000 0.280 277 G HA3 0.314 4.273 3.960 -0.002 0.000 0.280 277 G C -0.948 173.961 174.900 0.015 0.000 0.731 277 G CA -0.307 44.798 45.100 0.008 0.000 2.037 277 G HN 0.148 nan 8.290 nan 0.000 0.560 278 V N 2.112 122.044 119.914 0.030 0.000 2.383 278 V HA 0.327 4.446 4.120 -0.002 0.000 0.275 278 V C 0.368 176.496 176.094 0.058 0.000 1.036 278 V CA -0.970 61.364 62.300 0.057 0.000 0.889 278 V CB 1.308 33.173 31.823 0.069 0.000 0.985 278 V HN 0.502 nan 8.190 nan 0.000 0.459 279 K N 3.424 123.866 120.400 0.071 0.000 2.090 279 K HA 0.587 4.906 4.320 -0.002 0.000 0.249 279 K C 0.628 177.395 176.600 0.279 0.000 0.995 279 K CA -0.097 56.237 56.287 0.078 0.000 0.914 279 K CB 1.151 33.520 32.500 -0.217 0.000 1.057 279 K HN 0.801 nan 8.250 nan 0.000 0.462 280 G N 0.880 109.866 108.800 0.309 0.000 2.195 280 G HA2 0.332 4.291 3.960 -0.002 0.000 0.264 280 G HA3 0.332 4.291 3.960 -0.002 0.000 0.264 280 G C 0.696 175.912 174.900 0.527 0.000 1.148 280 G CA 0.324 45.641 45.100 0.361 0.000 1.023 280 G HN 1.036 nan 8.290 nan 0.000 0.429 281 G N 1.849 110.833 108.800 0.307 0.000 2.198 281 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.260 281 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.260 281 G C 0.530 175.457 174.900 0.046 0.000 1.025 281 G CA 0.867 46.107 45.100 0.233 0.000 0.769 281 G HN 0.780 nan 8.290 nan 0.000 0.507 282 Y N -1.046 119.310 120.300 0.093 0.000 2.467 282 Y HA 0.219 4.768 4.550 -0.002 0.000 0.250 282 Y C 2.500 178.437 175.900 0.062 0.000 1.155 282 Y CA 0.944 59.077 58.100 0.055 0.000 1.249 282 Y CB 0.394 38.883 38.460 0.047 0.000 1.146 282 Y HN 0.455 nan 8.280 nan 0.000 0.524 283 Q N 0.859 120.765 119.800 0.178 0.000 2.096 283 Q HA -0.247 4.092 4.340 -0.002 0.000 0.204 283 Q C 1.364 177.495 176.000 0.219 0.000 0.982 283 Q CA 2.216 58.125 55.803 0.177 0.000 0.850 283 Q CB 0.197 28.990 28.738 0.092 0.000 0.901 283 Q HN 0.369 nan 8.270 nan 0.000 0.422 284 E N -0.009 120.273 120.200 0.137 0.000 2.085 284 E HA -0.138 4.210 4.350 -0.002 0.000 0.194 284 E C 2.082 178.645 176.600 -0.062 0.000 0.994 284 E CA 1.575 58.046 56.400 0.118 0.000 0.801 284 E CB -0.124 29.608 29.700 0.052 0.000 0.743 284 E HN 0.231 nan 8.360 nan 0.000 0.453 285 S N 0.129 115.818 115.700 -0.018 0.000 2.383 285 S HA -0.165 4.303 4.470 -0.002 0.000 0.227 285 S C 2.030 176.647 174.600 0.028 0.000 1.026 285 S CA 1.096 59.321 58.200 0.042 0.000 0.981 285 S CB -0.406 62.882 63.200 0.147 0.000 0.818 285 S HN 0.460 nan 8.310 nan 0.000 0.472 286 S N 1.372 117.118 115.700 0.077 0.000 2.419 286 S HA -0.083 4.386 4.470 -0.002 0.000 0.235 286 S C 1.708 176.273 174.600 -0.058 0.000 1.019 286 S CA 1.068 59.303 58.200 0.058 0.000 0.982 286 S CB -0.325 62.944 63.200 0.114 0.000 0.789 286 S HN 0.367 nan 8.310 nan 0.000 0.490 287 L N 0.580 121.700 121.223 -0.171 0.000 2.262 287 L HA 0.445 4.783 4.340 -0.002 0.000 0.197 287 L C 2.228 178.870 176.870 -0.380 0.000 1.073 287 L CA 1.013 55.637 54.840 -0.360 0.000 0.800 287 L CB -0.597 41.022 42.059 -0.735 0.000 0.987 287 L HN 0.278 nan 8.230 nan 0.000 0.470 288 L N -0.150 120.749 121.223 -0.539 0.000 2.079 288 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 288 L C 2.756 179.232 176.870 -0.657 0.000 1.081 288 L CA 1.601 55.944 54.840 -0.829 0.000 0.752 288 L CB -0.579 40.545 42.059 -1.559 0.000 0.896 288 L HN 0.329 nan 8.230 nan 0.000 0.433 289 R N 0.090 120.387 120.500 -0.339 0.000 2.127 289 R HA -0.174 4.164 4.340 -0.002 0.000 0.238 289 R C 2.002 178.299 176.300 -0.004 0.000 1.134 289 R CA 1.279 57.416 56.100 0.062 0.000 0.975 289 R CB 0.047 30.440 30.300 0.156 0.000 0.865 289 R HN 0.310 nan 8.270 nan 0.000 0.447 290 E N -0.014 120.134 120.200 -0.086 0.000 2.371 290 E HA -0.063 4.286 4.350 -0.002 0.000 0.194 290 E C 1.741 178.291 176.600 -0.084 0.000 1.012 290 E CA 0.632 56.990 56.400 -0.070 0.000 0.860 290 E CB 0.293 29.939 29.700 -0.090 0.000 0.811 290 E HN 0.445 nan 8.360 nan 0.000 0.502 291 L N -0.678 120.466 121.223 -0.131 0.000 2.425 291 L HA 0.207 4.546 4.340 -0.002 0.000 0.215 291 L C 0.841 177.671 176.870 -0.067 0.000 1.065 291 L CA 0.089 54.863 54.840 -0.111 0.000 0.842 291 L CB 0.745 42.711 42.059 -0.154 0.000 1.033 291 L HN -0.160 nan 8.230 nan 0.000 0.474 292 V N -1.517 118.359 119.914 -0.062 0.000 3.216 292 V HA 0.412 4.531 4.120 -0.002 0.000 0.302 292 V C -1.196 175.002 176.094 0.173 0.000 1.286 292 V CA -0.454 61.863 62.300 0.029 0.000 1.048 292 V CB 2.584 34.412 31.823 0.008 0.000 1.081 292 V HN 0.018 nan 8.190 nan 0.000 0.442 293 T N 2.407 117.066 114.554 0.175 0.000 2.925 293 T HA 0.412 4.761 4.350 -0.002 0.000 0.285 293 T C 0.757 175.573 174.700 0.193 0.000 1.021 293 T CA 0.179 62.400 62.100 0.202 0.000 1.042 293 T CB 1.335 70.259 68.868 0.094 0.000 1.037 293 T HN 0.772 nan 8.240 nan 0.000 0.481 294 L N 4.423 125.705 121.223 0.099 0.000 2.034 294 L HA -0.121 4.217 4.340 -0.002 0.000 0.217 294 L C 2.173 179.030 176.870 -0.021 0.000 1.077 294 L CA 2.213 57.044 54.840 -0.015 0.000 0.769 294 L CB -0.790 41.163 42.059 -0.176 0.000 0.890 294 L HN 0.800 nan 8.230 nan 0.000 0.435 295 N N -1.015 117.672 118.700 -0.023 0.000 2.520 295 N HA -0.157 4.582 4.740 -0.002 0.000 0.185 295 N C 0.984 176.494 175.510 -0.000 0.000 1.068 295 N CA 1.039 54.073 53.050 -0.028 0.000 0.911 295 N CB -0.098 38.374 38.487 -0.024 0.000 0.961 295 N HN 0.420 nan 8.380 nan 0.000 0.446 296 D N -0.612 119.808 120.400 0.033 0.000 2.349 296 D HA 0.111 4.750 4.640 -0.002 0.000 0.214 296 D C -0.036 176.296 176.300 0.053 0.000 1.063 296 D CA 0.001 54.025 54.000 0.040 0.000 0.847 296 D CB 0.198 41.027 40.800 0.048 0.000 0.933 296 D HN 0.279 nan 8.370 nan 0.000 0.513 297 L N 1.070 122.330 121.223 0.062 0.000 2.461 297 L HA 0.119 4.458 4.340 -0.002 0.000 0.272 297 L C 0.463 177.361 176.870 0.047 0.000 1.197 297 L CA 0.298 55.183 54.840 0.075 0.000 0.836 297 L CB 0.528 42.641 42.059 0.089 0.000 1.105 297 L HN -0.211 nan 8.230 nan 0.000 0.477 298 E N 4.278 124.520 120.200 0.070 0.000 2.063 298 E HA 0.235 4.584 4.350 -0.002 0.000 0.265 298 E C -2.306 174.350 176.600 0.093 0.000 0.919 298 E CA -1.820 54.622 56.400 0.071 0.000 0.756 298 E CB 0.948 30.701 29.700 0.087 0.000 1.120 298 E HN 0.306 nan 8.360 nan 0.000 0.414 299 P HA 0.036 nan 4.420 nan 0.000 0.271 299 P C -0.633 176.734 177.300 0.112 0.000 1.226 299 P CA -0.175 62.971 63.100 0.077 0.000 0.765 299 P CB 1.090 32.802 31.700 0.020 0.000 0.835 300 K N 2.041 122.557 120.400 0.193 0.000 2.380 300 K HA 0.601 4.919 4.320 -0.002 0.000 0.243 300 K C 0.195 176.855 176.600 0.100 0.000 1.071 300 K CA -0.977 55.408 56.287 0.163 0.000 0.942 300 K CB 0.271 32.932 32.500 0.267 0.000 1.324 300 K HN 0.477 nan 8.250 nan 0.000 0.517 301 A N 0.138 122.962 122.820 0.006 0.000 2.578 301 A HA -0.007 4.311 4.320 -0.002 0.000 0.298 301 A C 0.475 178.040 177.584 -0.032 0.000 1.472 301 A CA 1.250 53.258 52.037 -0.048 0.000 0.734 301 A CB -2.349 16.622 19.000 -0.048 0.000 1.091 301 A HN 1.669 nan 8.150 nan 0.000 0.426 302 A N 0.039 122.843 122.820 -0.026 0.000 2.416 302 A HA -0.018 4.301 4.320 -0.002 0.000 0.293 302 A C 1.004 178.580 177.584 -0.013 0.000 1.452 302 A CA 1.385 53.408 52.037 -0.022 0.000 0.738 302 A CB -1.923 17.057 19.000 -0.034 0.000 1.123 302 A HN 2.347 nan 8.150 nan 0.000 0.389 303 N N -2.593 116.108 118.700 0.001 0.000 2.735 303 N HA -0.224 4.515 4.740 -0.002 0.000 0.248 303 N C 0.439 175.951 175.510 0.004 0.000 1.083 303 N CA 1.463 54.514 53.050 0.001 0.000 0.703 303 N CB -2.260 36.221 38.487 -0.010 0.000 1.005 303 N HN 1.810 nan 8.380 nan 0.000 0.550 304 C N -1.868 117.445 119.300 0.021 0.000 4.300 304 C HA -0.157 4.301 4.460 -0.002 0.000 0.304 304 C C 1.659 176.641 174.990 -0.013 0.000 1.367 304 C CA 1.163 60.198 59.018 0.028 0.000 2.032 304 C CB -2.790 24.979 27.740 0.048 0.000 1.285 304 C HN 0.753 nan 8.230 nan 0.000 0.737 305 T N -4.367 110.160 114.554 -0.045 0.000 3.040 305 T HA 0.265 4.614 4.350 -0.002 0.000 0.266 305 T C 0.155 174.770 174.700 -0.141 0.000 1.005 305 T CA 0.116 62.172 62.100 -0.073 0.000 0.906 305 T CB 0.601 69.443 68.868 -0.043 0.000 1.082 305 T HN 0.679 nan 8.240 nan 0.000 0.531 306 K N 0.547 120.854 120.400 -0.153 0.000 2.328 306 K HA 0.673 4.992 4.320 -0.002 0.000 0.246 306 K C -1.601 174.831 176.600 -0.279 0.000 0.955 306 K CA -1.031 55.136 56.287 -0.199 0.000 0.817 306 K CB 1.954 34.370 32.500 -0.140 0.000 1.208 306 K HN -0.059 nan 8.250 nan 0.000 0.432 307 I N 3.022 123.379 120.570 -0.354 0.000 2.312 307 I HA 0.161 4.330 4.170 -0.002 0.000 0.290 307 I C 0.339 176.057 176.117 -0.665 0.000 1.008 307 I CA 0.100 61.087 61.300 -0.522 0.000 1.226 307 I CB 0.911 38.556 38.000 -0.592 0.000 1.371 307 I HN 0.538 nan 8.210 nan 0.000 0.468 308 L N 6.109 126.908 121.223 -0.707 0.000 2.766 308 L HA 0.428 4.767 4.340 -0.002 0.000 0.242 308 L C 0.035 176.370 176.870 -0.892 0.000 1.136 308 L CA 0.068 54.480 54.840 -0.713 0.000 0.933 308 L CB 0.615 42.367 42.059 -0.512 0.000 1.241 308 L HN 0.371 nan 8.230 nan 0.000 0.522 309 V N -0.384 118.910 119.914 -1.033 0.000 2.888 309 V HA 0.501 4.620 4.120 -0.002 0.000 0.309 309 V C -1.794 173.907 176.094 -0.655 0.000 1.114 309 V CA -0.331 61.618 62.300 -0.584 0.000 0.940 309 V CB 2.719 34.464 31.823 -0.130 0.000 1.021 309 V HN 0.127 nan 8.190 nan 0.000 0.426 310 W N 4.810 126.042 121.300 -0.114 0.000 2.739 310 W HA 0.403 5.062 4.660 -0.002 0.000 0.331 310 W C -0.106 176.453 176.519 0.066 0.000 1.049 310 W CA -0.717 56.598 57.345 -0.050 0.000 1.234 310 W CB 1.511 30.992 29.460 0.035 0.000 1.404 310 W HN 0.691 nan 8.180 nan 0.000 0.477 311 H N 3.210 122.466 119.070 0.309 0.000 2.768 311 H HA 0.069 4.624 4.556 -0.002 0.000 0.228 311 H C 0.359 175.894 175.328 0.346 0.000 1.812 311 H CA 0.448 56.658 56.048 0.269 0.000 1.273 311 H CB -0.107 29.786 29.762 0.219 0.000 1.631 311 H HN 0.234 nan 8.280 nan 0.000 0.526 312 T N 0.540 115.264 114.554 0.284 0.000 2.900 312 T HA 0.326 4.675 4.350 -0.002 0.000 0.307 312 T C 0.477 175.198 174.700 0.034 0.000 1.065 312 T CA -0.797 61.404 62.100 0.168 0.000 1.105 312 T CB 1.544 70.478 68.868 0.109 0.000 0.979 312 T HN 0.318 nan 8.240 nan 0.000 0.544 313 R N 1.190 121.708 120.500 0.030 0.000 2.750 313 R HA 0.544 4.883 4.340 -0.002 0.000 0.281 313 R C -0.668 175.636 176.300 0.006 0.000 0.972 313 R CA -0.745 55.368 56.100 0.021 0.000 0.912 313 R CB 1.918 32.249 30.300 0.052 0.000 1.187 313 R HN 0.736 nan 8.270 nan 0.000 0.464 314 T N 1.466 116.028 114.554 0.013 0.000 2.771 314 T HA 0.178 4.526 4.350 -0.002 0.000 0.281 314 T C 0.101 174.805 174.700 0.007 0.000 0.982 314 T CA -0.579 61.524 62.100 0.005 0.000 0.978 314 T CB 1.566 70.438 68.868 0.006 0.000 0.930 314 T HN 0.417 nan 8.240 nan 0.000 0.447 315 E N 2.522 122.720 120.200 -0.002 0.000 2.415 315 E HA 0.051 4.400 4.350 -0.002 0.000 0.262 315 E C 0.114 176.715 176.600 0.002 0.000 1.038 315 E CA -0.379 56.020 56.400 -0.001 0.000 0.921 315 E CB 0.592 30.286 29.700 -0.010 0.000 0.950 315 E HN 0.409 nan 8.360 nan 0.000 0.438 316 K N 5.385 125.789 120.400 0.007 0.000 2.339 316 K HA 0.188 4.506 4.320 -0.002 0.000 0.286 316 K C -2.066 174.534 176.600 -0.000 0.000 1.050 316 K CA -1.507 54.785 56.287 0.007 0.000 0.956 316 K CB 0.563 33.072 32.500 0.015 0.000 0.990 316 K HN 0.349 nan 8.250 nan 0.000 0.475 317 P HA 0.022 nan 4.420 nan 0.000 0.271 317 P C -0.745 176.553 177.300 -0.004 0.000 1.216 317 P CA -0.434 62.663 63.100 -0.006 0.000 0.776 317 P CB 0.938 32.634 31.700 -0.008 0.000 0.881 318 V N 4.539 124.449 119.914 -0.006 0.000 2.408 318 V HA 0.074 4.192 4.120 -0.002 0.000 0.267 318 V C 1.271 177.362 176.094 -0.006 0.000 1.047 318 V CA 0.082 62.378 62.300 -0.007 0.000 0.937 318 V CB 0.268 32.085 31.823 -0.011 0.000 0.999 318 V HN 0.427 nan 8.190 nan 0.000 0.472 319 L N 4.823 126.045 121.223 -0.002 0.000 2.965 319 L HA 0.212 4.551 4.340 -0.002 0.000 0.254 319 L C 1.697 178.567 176.870 0.000 0.000 1.220 319 L CA 0.052 54.894 54.840 0.002 0.000 1.023 319 L CB 0.704 42.769 42.059 0.010 0.000 1.355 319 L HN 0.563 nan 8.230 nan 0.000 0.545 320 V N 0.984 120.893 119.914 -0.008 0.000 2.380 320 V HA -0.269 3.850 4.120 -0.002 0.000 0.251 320 V C 1.925 178.007 176.094 -0.020 0.000 1.063 320 V CA 2.097 64.390 62.300 -0.012 0.000 1.055 320 V CB -0.119 31.694 31.823 -0.016 0.000 0.657 320 V HN 0.643 nan 8.190 nan 0.000 0.455 321 N N 0.073 118.750 118.700 -0.038 0.000 2.571 321 N HA -0.061 4.678 4.740 -0.002 0.000 0.189 321 N C 1.536 177.019 175.510 -0.046 0.000 1.154 321 N CA 0.604 53.610 53.050 -0.073 0.000 0.907 321 N CB -0.125 38.282 38.487 -0.134 0.000 0.977 321 N HN 0.600 nan 8.380 nan 0.000 0.449 322 E N 0.394 120.603 120.200 0.015 0.000 2.285 322 E HA 0.039 4.388 4.350 -0.002 0.000 0.194 322 E C 1.238 177.883 176.600 0.075 0.000 0.997 322 E CA 0.263 56.713 56.400 0.083 0.000 0.845 322 E CB -0.060 29.683 29.700 0.073 0.000 0.782 322 E HN 0.311 nan 8.360 nan 0.000 0.491 323 G N 1.782 110.603 108.800 0.035 0.000 2.752 323 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.234 323 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.234 323 G C 0.478 175.398 174.900 0.033 0.000 1.367 323 G CA 0.155 45.273 45.100 0.031 0.000 0.879 323 G HN 0.091 nan 8.290 nan 0.000 0.563 324 K N -0.038 120.378 120.400 0.027 0.000 2.305 324 K HA 0.048 4.367 4.320 -0.002 0.000 0.199 324 K C 2.245 178.860 176.600 0.026 0.000 1.047 324 K CA 1.414 57.715 56.287 0.023 0.000 0.976 324 K CB 0.052 32.562 32.500 0.017 0.000 0.765 324 K HN 0.585 nan 8.250 nan 0.000 0.474 325 K N 0.082 120.503 120.400 0.035 0.000 2.352 325 K HA 0.098 4.417 4.320 -0.002 0.000 0.194 325 K C 0.318 176.942 176.600 0.040 0.000 1.038 325 K CA 0.358 56.665 56.287 0.033 0.000 1.023 325 K CB 0.577 33.098 32.500 0.035 0.000 0.840 325 K HN 0.204 nan 8.250 nan 0.000 0.519 326 G N 1.270 110.107 108.800 0.062 0.000 2.879 326 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.686 326 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.686 326 G C -0.386 174.585 174.900 0.119 0.000 1.115 326 G CA -0.542 44.603 45.100 0.075 0.000 0.770 326 G HN 0.192 nan 8.290 nan 0.000 0.601 327 F N 2.048 121.994 119.950 -0.006 0.000 2.490 327 F HA 0.323 4.849 4.527 -0.002 0.000 0.280 327 F C 2.043 177.839 175.800 -0.006 0.000 1.030 327 F CA 1.725 59.722 58.000 -0.006 0.000 1.367 327 F CB -0.013 38.984 39.000 -0.006 0.000 1.131 327 F HN 0.918 nan 8.300 nan 0.000 0.632 328 T N -0.637 113.930 114.554 0.021 0.000 2.754 328 T HA 0.097 4.445 4.350 -0.002 0.000 0.286 328 T C -0.247 174.392 174.700 -0.101 0.000 0.997 328 T CA -0.699 61.354 62.100 -0.078 0.000 0.982 328 T CB 0.619 69.521 68.868 0.057 0.000 1.027 328 T HN 0.100 nan 8.240 nan 0.000 0.529 329 D N 1.722 122.066 120.400 -0.093 0.000 2.339 329 D HA 0.194 4.832 4.640 -0.002 0.000 0.256 329 D C -0.956 175.319 176.300 -0.040 0.000 1.214 329 D CA -2.308 51.648 54.000 -0.074 0.000 0.877 329 D CB 1.290 42.049 40.800 -0.069 0.000 1.111 329 D HN 0.292 nan 8.370 nan 0.000 0.478 330 P HA -0.117 nan 4.420 nan 0.000 0.226 330 P C 0.925 178.213 177.300 -0.021 0.000 1.153 330 P CA 0.598 63.686 63.100 -0.021 0.000 0.777 330 P CB 0.198 31.887 31.700 -0.018 0.000 0.794 331 S N -1.332 114.352 115.700 -0.026 0.000 2.562 331 S HA 0.057 4.526 4.470 -0.002 0.000 0.221 331 S C 0.861 175.448 174.600 -0.022 0.000 0.975 331 S CA -0.235 57.951 58.200 -0.023 0.000 0.918 331 S CB -0.886 62.300 63.200 -0.024 0.000 0.772 331 S HN -0.100 nan 8.310 nan 0.000 0.531 332 V N 2.917 122.817 119.914 -0.023 0.000 2.408 332 V HA 0.277 4.396 4.120 -0.002 0.000 0.267 332 V C 0.316 176.400 176.094 -0.018 0.000 1.047 332 V CA -0.587 61.701 62.300 -0.020 0.000 0.937 332 V CB 0.766 32.577 31.823 -0.020 0.000 0.999 332 V HN 0.495 nan 8.190 nan 0.000 0.472 333 E N 5.539 125.728 120.200 -0.019 0.000 2.316 333 E HA 0.436 4.785 4.350 -0.002 0.000 0.275 333 E C -0.369 176.218 176.600 -0.020 0.000 1.029 333 E CA -0.331 56.056 56.400 -0.021 0.000 0.871 333 E CB 0.826 30.511 29.700 -0.024 0.000 1.022 333 E HN 0.733 nan 8.360 nan 0.000 0.418 334 I N 0.000 120.557 120.570 -0.022 0.000 2.984 334 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 334 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 334 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 334 I HN 0.000 nan 8.210 nan 0.000 0.494