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 1v82_1_B DATA FIRST_RESID 82 DATA SEQUENCE ALPTIHVVTP TYSRPVQKAE LTRMANTLLH VPNLHWLVVE DAPRRTPLTA DATA SEQUENCE RLLRDTGLNY THLHVETPRX XXXXXXXXXX XIPRGTMQRN 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 0.003 0.000 1.274 82 A CA 0.000 52.040 52.037 0.005 0.000 0.836 82 A CB 0.000 19.004 19.000 0.006 0.000 0.831 83 L N 2.315 123.538 121.223 -0.000 0.000 2.597 83 L HA 0.372 4.711 4.340 -0.002 0.000 0.271 83 L C -2.302 174.563 176.870 -0.008 0.000 1.157 83 L CA -1.024 53.813 54.840 -0.004 0.000 0.928 83 L CB -0.150 41.904 42.059 -0.008 0.000 1.216 83 L HN 0.119 nan 8.230 nan 0.000 0.481 84 P HA 0.023 nan 4.420 nan 0.000 0.265 84 P C -0.767 176.514 177.300 -0.031 0.000 1.187 84 P CA 0.134 63.229 63.100 -0.009 0.000 0.766 84 P CB 0.312 32.014 31.700 0.003 0.000 0.820 85 T N 3.590 118.108 114.554 -0.060 0.000 2.856 85 T HA 0.382 4.731 4.350 -0.002 0.000 0.292 85 T C 0.473 175.060 174.700 -0.189 0.000 0.980 85 T CA -0.154 61.859 62.100 -0.146 0.000 1.091 85 T CB 0.055 68.784 68.868 -0.232 0.000 0.936 85 T HN 0.193 nan 8.240 nan 0.000 0.503 86 I N 4.016 124.487 120.570 -0.165 0.000 2.312 86 I HA 0.202 4.371 4.170 -0.002 0.000 0.290 86 I C 0.296 176.344 176.117 -0.115 0.000 1.008 86 I CA -0.716 60.542 61.300 -0.070 0.000 1.226 86 I CB 0.627 38.638 38.000 0.018 0.000 1.371 86 I HN 0.516 nan 8.210 nan 0.000 0.468 87 H N 6.422 125.565 119.070 0.122 0.000 2.761 87 H HA 0.242 4.797 4.556 -0.002 0.000 0.284 87 H C -0.492 174.887 175.328 0.083 0.000 1.105 87 H CA -0.407 55.733 56.048 0.154 0.000 1.352 87 H CB 1.257 31.140 29.762 0.201 0.000 1.423 87 H HN 0.225 nan 8.280 nan 0.000 0.464 88 V N 5.383 125.390 119.914 0.154 0.000 2.385 88 V HA 0.032 4.151 4.120 -0.002 0.000 0.269 88 V C 0.545 176.736 176.094 0.161 0.000 1.043 88 V CA -0.555 61.834 62.300 0.148 0.000 0.906 88 V CB 1.194 33.060 31.823 0.071 0.000 0.995 88 V HN 0.415 nan 8.190 nan 0.000 0.467 89 V N 4.923 124.852 119.914 0.026 0.000 2.348 89 V HA 0.326 4.445 4.120 -0.002 0.000 0.270 89 V C 0.463 176.632 176.094 0.125 0.000 1.037 89 V CA -0.044 62.287 62.300 0.052 0.000 0.872 89 V CB 1.340 33.154 31.823 -0.014 0.000 1.002 89 V HN 0.937 nan 8.190 nan 0.000 0.464 90 T N 8.141 122.772 114.554 0.128 0.000 2.912 90 T HA 0.390 4.739 4.350 -0.002 0.000 0.326 90 T C -2.658 172.075 174.700 0.056 0.000 1.080 90 T CA -1.166 61.018 62.100 0.140 0.000 1.000 90 T CB 1.612 70.659 68.868 0.298 0.000 1.008 90 T HN 0.366 nan 8.240 nan 0.000 0.473 91 P HA 0.522 nan 4.420 nan 0.000 0.277 91 P C -0.205 177.148 177.300 0.088 0.000 1.240 91 P CA -0.241 62.905 63.100 0.076 0.000 0.798 91 P CB 0.982 32.728 31.700 0.076 0.000 0.979 92 T N 1.045 115.657 114.554 0.097 0.000 2.762 92 T HA 0.712 5.061 4.350 -0.002 0.000 0.301 92 T C -2.026 172.811 174.700 0.229 0.000 1.299 92 T CA -0.588 61.591 62.100 0.132 0.000 1.005 92 T CB 0.656 69.524 68.868 -0.001 0.000 1.377 92 T HN 0.413 nan 8.240 nan 0.000 0.504 93 Y N -1.160 119.137 120.300 -0.006 0.000 2.624 93 Y HA 0.735 5.283 4.550 -0.002 0.000 0.334 93 Y C -0.785 175.112 175.900 -0.005 0.000 1.155 93 Y CA -1.136 56.963 58.100 -0.000 0.000 1.046 93 Y CB 0.844 39.307 38.460 0.006 0.000 1.316 93 Y HN 0.446 nan 8.280 nan 0.000 0.457 94 S N 4.861 120.537 115.700 -0.040 0.000 2.481 94 S HA 0.569 5.038 4.470 -0.002 0.000 0.276 94 S C -0.465 174.015 174.600 -0.199 0.000 1.247 94 S CA -0.645 57.478 58.200 -0.129 0.000 1.053 94 S CB 0.005 63.191 63.200 -0.024 0.000 0.925 94 S HN 0.757 nan 8.310 nan 0.000 0.491 95 R N 3.081 123.415 120.500 -0.276 0.000 2.690 95 R HA 0.317 4.656 4.340 -0.002 0.000 0.269 95 R C -3.280 172.930 176.300 -0.151 0.000 1.037 95 R CA -1.547 54.432 56.100 -0.201 0.000 0.877 95 R CB -0.537 29.587 30.300 -0.294 0.000 1.255 95 R HN 0.246 nan 8.270 nan 0.000 0.467 96 P HA -0.236 nan 4.420 nan 0.000 0.218 96 P C 1.360 178.618 177.300 -0.070 0.000 1.165 96 P CA 2.564 65.628 63.100 -0.060 0.000 0.922 96 P CB 0.030 31.710 31.700 -0.034 0.000 0.794 97 V N -2.268 117.600 119.914 -0.077 0.000 3.444 97 V HA -0.123 3.996 4.120 -0.002 0.000 0.271 97 V C 2.188 178.231 176.094 -0.084 0.000 1.188 97 V CA 1.232 63.493 62.300 -0.065 0.000 1.168 97 V CB -1.443 30.351 31.823 -0.048 0.000 0.810 97 V HN 0.140 nan 8.190 nan 0.000 0.500 98 Q N 1.427 121.149 119.800 -0.130 0.000 2.030 98 Q HA -0.309 4.030 4.340 -0.002 0.000 0.204 98 Q C 2.386 178.339 176.000 -0.079 0.000 0.986 98 Q CA 2.594 58.314 55.803 -0.139 0.000 0.843 98 Q CB -0.215 28.409 28.738 -0.191 0.000 0.904 98 Q HN 0.739 nan 8.270 nan 0.000 0.420 99 K N -0.507 119.853 120.400 -0.068 0.000 2.097 99 K HA -0.158 4.161 4.320 -0.002 0.000 0.206 99 K C 1.937 178.524 176.600 -0.021 0.000 1.049 99 K CA 1.129 57.388 56.287 -0.046 0.000 0.933 99 K CB -0.214 32.260 32.500 -0.044 0.000 0.717 99 K HN 0.315 nan 8.250 nan 0.000 0.442 100 A N 1.487 124.295 122.820 -0.021 0.000 1.877 100 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 100 A C 1.894 179.486 177.584 0.013 0.000 1.186 100 A CA 1.534 53.568 52.037 -0.006 0.000 0.620 100 A CB -0.425 18.568 19.000 -0.012 0.000 0.822 100 A HN 0.333 nan 8.150 nan 0.000 0.443 101 E N 0.240 120.446 120.200 0.011 0.000 2.051 101 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 101 E C 2.080 178.735 176.600 0.090 0.000 0.991 101 E CA 1.153 57.579 56.400 0.044 0.000 0.799 101 E CB -0.561 29.158 29.700 0.032 0.000 0.748 101 E HN 0.670 nan 8.360 nan 0.000 0.449 102 L N 0.866 122.139 121.223 0.083 0.000 2.131 102 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 102 L C 2.538 179.508 176.870 0.167 0.000 1.092 102 L CA 1.185 56.124 54.840 0.166 0.000 0.759 102 L CB -0.604 41.493 42.059 0.063 0.000 0.903 102 L HN 0.129 nan 8.230 nan 0.000 0.435 103 T N -0.047 114.555 114.554 0.079 0.000 2.701 103 T HA -0.169 4.180 4.350 -0.002 0.000 0.263 103 T C 1.870 176.598 174.700 0.046 0.000 1.040 103 T CA 1.589 63.721 62.100 0.053 0.000 1.147 103 T CB -0.185 68.696 68.868 0.021 0.000 0.865 103 T HN 0.458 nan 8.240 nan 0.000 0.426 104 R N 0.878 121.407 120.500 0.047 0.000 2.189 104 R HA 0.154 4.493 4.340 -0.002 0.000 0.223 104 R C 2.411 178.745 176.300 0.057 0.000 1.092 104 R CA 1.046 57.172 56.100 0.044 0.000 0.989 104 R CB -0.541 29.784 30.300 0.041 0.000 0.876 104 R HN 0.357 nan 8.270 nan 0.000 0.457 105 M N 1.154 120.802 119.600 0.081 0.000 2.156 105 M HA 0.030 4.509 4.480 -0.002 0.000 0.264 105 M C 2.291 178.500 176.300 -0.151 0.000 1.067 105 M CA 1.697 57.029 55.300 0.054 0.000 1.131 105 M CB -0.050 32.642 32.600 0.154 0.000 1.368 105 M HN 0.324 nan 8.290 nan 0.000 0.416 106 A N 0.754 123.506 122.820 -0.113 0.000 1.933 106 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 106 A C 1.680 179.157 177.584 -0.179 0.000 1.175 106 A CA 2.207 54.114 52.037 -0.217 0.000 0.628 106 A CB -1.307 17.718 19.000 0.041 0.000 0.814 106 A HN 0.755 nan 8.150 nan 0.000 0.444 107 N N -0.948 117.699 118.700 -0.088 0.000 2.223 107 N HA -0.113 4.626 4.740 -0.002 0.000 0.185 107 N C 1.528 176.996 175.510 -0.070 0.000 1.016 107 N CA 1.569 54.568 53.050 -0.085 0.000 0.863 107 N CB -0.161 38.314 38.487 -0.021 0.000 0.983 107 N HN 0.475 nan 8.380 nan 0.000 0.429 108 T N 0.981 115.520 114.554 -0.024 0.000 2.809 108 T HA -0.003 4.346 4.350 -0.002 0.000 0.260 108 T C 1.738 176.384 174.700 -0.089 0.000 1.039 108 T CA 0.509 62.649 62.100 0.067 0.000 1.141 108 T CB -0.090 68.856 68.868 0.129 0.000 0.869 108 T HN 0.018 nan 8.240 nan 0.000 0.437 109 L N 1.098 122.132 121.223 -0.316 0.000 2.191 109 L HA 0.104 4.443 4.340 -0.002 0.000 0.212 109 L C 2.171 178.823 176.870 -0.363 0.000 1.103 109 L CA 1.149 55.685 54.840 -0.505 0.000 0.769 109 L CB -1.086 40.510 42.059 -0.772 0.000 0.908 109 L HN 0.275 nan 8.230 nan 0.000 0.438 110 L N -1.398 119.642 121.223 -0.304 0.000 2.261 110 L HA -0.233 4.106 4.340 -0.002 0.000 0.216 110 L C 2.279 178.990 176.870 -0.266 0.000 1.114 110 L CA 0.733 55.408 54.840 -0.276 0.000 0.777 110 L CB -0.556 41.324 42.059 -0.299 0.000 0.910 110 L HN 0.429 nan 8.230 nan 0.000 0.440 111 H N -1.193 117.787 119.070 -0.150 0.000 2.535 111 H HA 0.145 4.700 4.556 -0.002 0.000 0.273 111 H C 0.381 175.624 175.328 -0.142 0.000 0.983 111 H CA 0.230 56.210 56.048 -0.114 0.000 1.238 111 H CB 0.239 29.952 29.762 -0.082 0.000 1.412 111 H HN 0.062 nan 8.280 nan 0.000 0.562 112 V N 5.675 125.513 119.914 -0.126 0.000 2.385 112 V HA 0.127 4.245 4.120 -0.002 0.000 0.269 112 V C -1.661 174.346 176.094 -0.146 0.000 1.043 112 V CA -1.401 60.781 62.300 -0.196 0.000 0.906 112 V CB 1.416 32.954 31.823 -0.475 0.000 0.995 112 V HN 0.128 nan 8.190 nan 0.000 0.467 113 P HA 0.126 nan 4.420 nan 0.000 0.274 113 P C -0.048 177.211 177.300 -0.068 0.000 1.246 113 P CA -0.400 62.664 63.100 -0.061 0.000 0.795 113 P CB 0.327 32.006 31.700 -0.035 0.000 1.006 114 N N -0.988 117.683 118.700 -0.048 0.000 2.669 114 N HA -0.210 4.529 4.740 -0.002 0.000 0.266 114 N C -0.523 174.944 175.510 -0.072 0.000 1.024 114 N CA 0.114 53.137 53.050 -0.046 0.000 0.766 114 N CB -1.051 37.413 38.487 -0.040 0.000 0.898 114 N HN 0.408 nan 8.380 nan 0.000 0.548 115 L N 0.904 122.088 121.223 -0.066 0.000 2.362 115 L HA 0.535 4.874 4.340 -0.002 0.000 0.271 115 L C -0.474 176.419 176.870 0.038 0.000 1.002 115 L CA -0.901 53.890 54.840 -0.081 0.000 0.818 115 L CB 1.400 43.351 42.059 -0.180 0.000 1.298 115 L HN 0.203 nan 8.230 nan 0.000 0.420 116 H N 3.870 122.904 119.070 -0.059 0.000 2.727 116 H HA 0.295 4.850 4.556 -0.002 0.000 0.330 116 H C -1.910 173.544 175.328 0.211 0.000 0.986 116 H CA -0.516 55.580 56.048 0.081 0.000 1.251 116 H CB 0.904 30.719 29.762 0.088 0.000 1.493 116 H HN 0.621 nan 8.280 nan 0.000 0.515 117 W N 7.722 128.863 121.300 -0.265 0.000 2.311 117 W HA 0.302 4.961 4.660 -0.001 0.000 0.317 117 W C -1.245 175.040 176.519 -0.390 0.000 1.065 117 W CA -1.307 55.883 57.345 -0.258 0.000 1.364 117 W CB 0.377 29.772 29.460 -0.108 0.000 1.233 117 W HN 0.604 nan 8.180 nan 0.000 0.409 118 L N 7.444 128.536 121.223 -0.219 0.000 2.288 118 L HA 0.299 4.638 4.340 -0.002 0.000 0.283 118 L C -0.516 176.189 176.870 -0.275 0.000 1.072 118 L CA -0.457 54.182 54.840 -0.334 0.000 0.862 118 L CB 0.378 42.296 42.059 -0.235 0.000 1.245 118 L HN -0.048 nan 8.230 nan 0.000 0.432 119 V N 5.286 124.958 119.914 -0.403 0.000 2.407 119 V HA 0.299 4.418 4.120 -0.002 0.000 0.278 119 V C 0.020 176.009 176.094 -0.175 0.000 1.037 119 V CA -0.508 61.534 62.300 -0.430 0.000 0.900 119 V CB 1.697 33.056 31.823 -0.774 0.000 0.983 119 V HN 0.357 nan 8.190 nan 0.000 0.459 120 V N 4.862 124.726 119.914 -0.082 0.000 2.376 120 V HA 0.366 4.485 4.120 -0.002 0.000 0.287 120 V C 0.051 176.177 176.094 0.053 0.000 1.015 120 V CA -0.744 61.568 62.300 0.020 0.000 0.834 120 V CB 1.358 33.205 31.823 0.040 0.000 1.001 120 V HN 0.887 nan 8.190 nan 0.000 0.428 121 E N 2.612 122.880 120.200 0.113 0.000 2.313 121 E HA 0.169 4.517 4.350 -0.002 0.000 0.276 121 E C -0.585 176.096 176.600 0.136 0.000 1.031 121 E CA -0.433 56.041 56.400 0.123 0.000 0.857 121 E CB 1.299 31.095 29.700 0.161 0.000 1.040 121 E HN 0.602 nan 8.360 nan 0.000 0.408 122 D N 2.494 122.971 120.400 0.130 0.000 2.483 122 D HA 0.339 4.978 4.640 -0.002 0.000 0.220 122 D C -1.367 175.002 176.300 0.115 0.000 1.173 122 D CA -0.112 53.955 54.000 0.111 0.000 0.964 122 D CB -0.112 40.740 40.800 0.088 0.000 1.046 122 D HN 0.474 nan 8.370 nan 0.000 0.517 123 A N 3.925 126.816 122.820 0.119 0.000 2.608 123 A HA 0.511 4.830 4.320 -0.002 0.000 0.292 123 A C -2.387 175.251 177.584 0.089 0.000 1.066 123 A CA -0.936 51.149 52.037 0.080 0.000 0.676 123 A CB 1.595 20.622 19.000 0.044 0.000 1.277 123 A HN 0.197 nan 8.150 nan 0.000 0.413 124 P HA -0.029 nan 4.420 nan 0.000 0.230 124 P C 0.130 177.328 177.300 -0.170 0.000 1.158 124 P CA 0.945 64.056 63.100 0.019 0.000 0.769 124 P CB 0.002 31.702 31.700 -0.000 0.000 0.807 125 R N -2.438 117.814 120.500 -0.413 0.000 2.728 125 R HA 0.412 4.751 4.340 -0.002 0.000 0.274 125 R C -0.980 174.970 176.300 -0.584 0.000 1.032 125 R CA -1.091 54.487 56.100 -0.870 0.000 0.866 125 R CB 0.670 30.728 30.300 -0.403 0.000 1.263 125 R HN -0.287 nan 8.270 nan 0.000 0.475 126 R N 1.183 121.345 120.500 -0.564 0.000 2.522 126 R HA 0.092 4.431 4.340 -0.002 0.000 0.284 126 R C 0.040 176.269 176.300 -0.117 0.000 1.032 126 R CA 0.706 56.627 56.100 -0.298 0.000 1.049 126 R CB 0.530 30.512 30.300 -0.530 0.000 0.956 126 R HN 0.732 nan 8.270 nan 0.000 0.422 127 T N 0.110 114.676 114.554 0.019 0.000 2.909 127 T HA 0.219 4.568 4.350 -0.002 0.000 0.289 127 T C -1.391 173.331 174.700 0.036 0.000 1.005 127 T CA -1.815 60.289 62.100 0.007 0.000 1.084 127 T CB 1.621 70.490 68.868 0.002 0.000 0.975 127 T HN 0.365 nan 8.240 nan 0.000 0.509 128 P HA -0.047 nan 4.420 nan 0.000 0.221 128 P C 1.739 179.031 177.300 -0.014 0.000 1.150 128 P CA 0.396 63.497 63.100 0.002 0.000 0.800 128 P CB 0.124 31.817 31.700 -0.010 0.000 0.787 129 L N -0.050 121.156 121.223 -0.028 0.000 2.012 129 L HA -0.133 4.205 4.340 -0.002 0.000 0.210 129 L C 2.227 179.044 176.870 -0.088 0.000 1.073 129 L CA 2.185 56.994 54.840 -0.052 0.000 0.748 129 L CB -1.105 40.921 42.059 -0.054 0.000 0.891 129 L HN -0.047 nan 8.230 nan 0.000 0.431 130 T N -0.033 114.459 114.554 -0.104 0.000 2.857 130 T HA -0.061 4.288 4.350 -0.002 0.000 0.266 130 T C 1.902 176.428 174.700 -0.291 0.000 1.048 130 T CA 1.063 63.020 62.100 -0.239 0.000 1.139 130 T CB -0.315 68.371 68.868 -0.303 0.000 0.874 130 T HN 0.556 nan 8.240 nan 0.000 0.455 131 A N 2.029 124.808 122.820 -0.069 0.000 1.883 131 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 131 A C 2.397 179.925 177.584 -0.093 0.000 1.186 131 A CA 1.405 53.444 52.037 0.003 0.000 0.624 131 A CB -0.487 18.591 19.000 0.130 0.000 0.822 131 A HN 0.378 nan 8.150 nan 0.000 0.444 132 R N -1.007 119.452 120.500 -0.068 0.000 2.075 132 R HA -0.050 4.289 4.340 -0.002 0.000 0.232 132 R C 2.282 178.524 176.300 -0.097 0.000 1.126 132 R CA 1.381 57.445 56.100 -0.060 0.000 0.963 132 R CB -0.589 29.688 30.300 -0.038 0.000 0.858 132 R HN 0.608 nan 8.270 nan 0.000 0.435 133 L N 1.134 122.278 121.223 -0.131 0.000 2.012 133 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 133 L C 2.116 178.879 176.870 -0.179 0.000 1.073 133 L CA 1.451 56.215 54.840 -0.128 0.000 0.748 133 L CB -0.182 41.800 42.059 -0.128 0.000 0.891 133 L HN 0.171 nan 8.230 nan 0.000 0.431 134 L N -0.462 120.544 121.223 -0.361 0.000 2.046 134 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 134 L C 2.873 179.488 176.870 -0.424 0.000 1.077 134 L CA 1.524 56.008 54.840 -0.594 0.000 0.747 134 L CB -0.673 40.617 42.059 -1.282 0.000 0.896 134 L HN 0.347 nan 8.230 nan 0.000 0.432 135 R N 0.464 120.802 120.500 -0.270 0.000 2.083 135 R HA -0.206 4.133 4.340 -0.002 0.000 0.237 135 R C 1.621 177.944 176.300 0.040 0.000 1.137 135 R CA 2.164 58.275 56.100 0.018 0.000 0.951 135 R CB -0.237 30.089 30.300 0.042 0.000 0.851 135 R HN 0.338 nan 8.270 nan 0.000 0.434 136 D N -0.410 119.985 120.400 -0.009 0.000 2.348 136 D HA -0.088 4.551 4.640 -0.002 0.000 0.216 136 D C 1.737 178.047 176.300 0.015 0.000 0.970 136 D CA 1.552 55.555 54.000 0.006 0.000 0.889 136 D CB 0.003 40.798 40.800 -0.009 0.000 0.912 136 D HN 0.506 nan 8.370 nan 0.000 0.524 137 T N -3.141 111.426 114.554 0.021 0.000 2.942 137 T HA 0.144 4.493 4.350 -0.002 0.000 0.265 137 T C 1.887 176.618 174.700 0.052 0.000 1.062 137 T CA 1.265 63.386 62.100 0.036 0.000 1.139 137 T CB 0.087 68.996 68.868 0.069 0.000 0.883 137 T HN 0.200 nan 8.240 nan 0.000 0.468 138 G N 1.176 110.033 108.800 0.095 0.000 2.195 138 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.246 138 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.246 138 G C 0.039 175.017 174.900 0.130 0.000 0.984 138 G CA 0.118 45.277 45.100 0.099 0.000 0.633 138 G HN 0.649 nan 8.290 nan 0.000 0.525 139 L N 0.684 122.008 121.223 0.169 0.000 2.473 139 L HA 0.269 4.608 4.340 -0.002 0.000 0.268 139 L C 0.890 177.932 176.870 0.287 0.000 1.215 139 L CA -0.551 54.407 54.840 0.196 0.000 0.823 139 L CB 0.315 42.509 42.059 0.225 0.000 1.099 139 L HN 0.192 nan 8.230 nan 0.000 0.483 140 N N 1.675 120.506 118.700 0.219 0.000 2.402 140 N HA 0.160 4.899 4.740 -0.002 0.000 0.252 140 N C -1.116 174.596 175.510 0.337 0.000 1.118 140 N CA -0.086 53.086 53.050 0.204 0.000 0.945 140 N CB 0.077 38.669 38.487 0.175 0.000 1.147 140 N HN 0.388 nan 8.380 nan 0.000 0.495 141 Y N -0.040 120.389 120.300 0.214 0.000 2.633 141 Y HA 0.751 5.301 4.550 -0.001 0.000 0.339 141 Y C -0.837 175.138 175.900 0.125 0.000 1.045 141 Y CA -1.033 57.142 58.100 0.124 0.000 1.098 141 Y CB 1.091 39.566 38.460 0.024 0.000 1.296 141 Y HN 0.126 nan 8.280 nan 0.000 0.494 142 T N 1.401 116.019 114.554 0.105 0.000 2.937 142 T HA 0.224 4.573 4.350 -0.002 0.000 0.297 142 T C -1.932 172.800 174.700 0.052 0.000 0.991 142 T CA -0.590 61.500 62.100 -0.016 0.000 0.990 142 T CB 0.298 68.989 68.868 -0.295 0.000 0.991 142 T HN 0.851 nan 8.240 nan 0.000 0.440 143 H N 4.556 123.655 119.070 0.049 0.000 2.581 143 H HA 0.669 5.224 4.556 -0.002 0.000 0.308 143 H C -0.856 174.455 175.328 -0.029 0.000 1.040 143 H CA -0.787 55.261 56.048 0.001 0.000 1.231 143 H CB 0.483 30.300 29.762 0.092 0.000 1.396 143 H HN 0.397 nan 8.280 nan 0.000 0.467 144 L N 3.804 125.110 121.223 0.138 0.000 2.256 144 L HA 0.484 4.823 4.340 -0.002 0.000 0.261 144 L C -0.810 176.132 176.870 0.120 0.000 1.022 144 L CA -1.186 53.667 54.840 0.021 0.000 0.828 144 L CB 2.091 44.107 42.059 -0.073 0.000 1.374 144 L HN 0.795 nan 8.230 nan 0.000 0.436 145 H N -1.381 117.690 119.070 0.000 0.000 3.079 145 H HA 0.755 5.311 4.556 -0.001 0.000 0.356 145 H C -1.810 173.530 175.328 0.020 0.000 1.221 145 H CA -0.967 55.090 56.048 0.014 0.000 1.185 145 H CB 1.780 31.531 29.762 -0.017 0.000 1.882 145 H HN 0.408 nan 8.280 nan 0.000 0.543 146 V N 1.796 121.748 119.914 0.064 0.000 2.823 146 V HA 0.273 4.392 4.120 -0.002 0.000 0.296 146 V C -1.159 174.988 176.094 0.089 0.000 1.250 146 V CA -0.489 61.828 62.300 0.028 0.000 0.939 146 V CB 1.686 33.498 31.823 -0.019 0.000 1.062 146 V HN 1.072 nan 8.190 nan 0.000 0.433 147 E N 3.837 124.095 120.200 0.097 0.000 2.259 147 E HA 0.457 4.806 4.350 -0.002 0.000 0.281 147 E C -0.461 176.160 176.600 0.036 0.000 1.027 147 E CA -0.397 56.046 56.400 0.071 0.000 0.838 147 E CB 1.251 30.994 29.700 0.072 0.000 1.066 147 E HN 0.766 nan 8.360 nan 0.000 0.401 148 T N 7.416 121.983 114.554 0.021 0.000 2.779 148 T HA 0.189 4.538 4.350 -0.002 0.000 0.296 148 T C -1.817 172.883 174.700 0.001 0.000 0.938 148 T CA -1.132 60.969 62.100 0.002 0.000 1.119 148 T CB 0.701 69.558 68.868 -0.018 0.000 0.891 148 T HN 0.504 nan 8.240 nan 0.000 0.526 149 P HA 0.154 nan 4.420 nan 0.000 0.288 149 P C 0.491 177.789 177.300 -0.005 0.000 1.291 149 P CA -0.753 62.348 63.100 0.000 0.000 0.766 149 P CB 0.561 32.261 31.700 0.000 0.000 1.242 164 P HA 0.182 nan 4.420 nan 0.000 0.265 164 P C -0.454 176.802 177.300 -0.074 0.000 1.187 164 P CA -0.160 62.910 63.100 -0.049 0.000 0.766 164 P CB 0.450 32.115 31.700 -0.058 0.000 0.820 165 R N 1.825 122.275 120.500 -0.082 0.000 2.570 165 R HA 0.277 4.615 4.340 -0.002 0.000 0.277 165 R C 1.197 177.440 176.300 -0.095 0.000 1.039 165 R CA 1.077 57.111 56.100 -0.110 0.000 1.065 165 R CB -0.463 29.748 30.300 -0.148 0.000 0.964 165 R HN 0.798 nan 8.270 nan 0.000 0.428 166 G N 2.144 110.894 108.800 -0.083 0.000 2.199 166 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.254 166 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.254 166 G C 0.884 175.739 174.900 -0.076 0.000 0.982 166 G CA 0.556 45.623 45.100 -0.054 0.000 0.632 166 G HN 0.679 nan 8.290 nan 0.000 0.529 167 T N 1.215 115.709 114.554 -0.100 0.000 2.607 167 T HA -0.150 4.198 4.350 -0.002 0.000 0.267 167 T C 2.499 177.201 174.700 0.002 0.000 1.049 167 T CA 1.950 63.992 62.100 -0.096 0.000 1.162 167 T CB -0.266 68.568 68.868 -0.057 0.000 0.863 167 T HN 0.433 nan 8.240 nan 0.000 0.424 168 M N 0.500 120.106 119.600 0.011 0.000 2.279 168 M HA -0.128 4.351 4.480 -0.002 0.000 0.264 168 M C 2.472 178.808 176.300 0.059 0.000 1.062 168 M CA 1.390 56.710 55.300 0.033 0.000 1.099 168 M CB -0.376 32.231 32.600 0.012 0.000 1.394 168 M HN 0.176 nan 8.290 nan 0.000 0.426 169 Q N 0.055 119.887 119.800 0.054 0.000 2.083 169 Q HA -0.038 4.300 4.340 -0.002 0.000 0.198 169 Q C 1.988 178.074 176.000 0.143 0.000 0.969 169 Q CA 1.385 57.237 55.803 0.080 0.000 0.838 169 Q CB -0.178 28.599 28.738 0.065 0.000 0.900 169 Q HN 0.420 nan 8.270 nan 0.000 0.436 170 R N 0.110 120.697 120.500 0.145 0.000 2.092 170 R HA -0.046 4.293 4.340 -0.002 0.000 0.231 170 R C 1.872 178.417 176.300 0.408 0.000 1.119 170 R CA 1.391 57.662 56.100 0.285 0.000 0.970 170 R CB -0.355 29.971 30.300 0.043 0.000 0.864 170 R HN 0.400 nan 8.270 nan 0.000 0.440 171 N N 0.543 119.446 118.700 0.339 0.000 2.166 171 N HA -0.158 4.581 4.740 -0.002 0.000 0.186 171 N C 1.699 177.410 175.510 0.335 0.000 1.019 171 N CA 0.500 53.790 53.050 0.400 0.000 0.856 171 N CB -0.019 38.607 38.487 0.231 0.000 0.993 171 N HN 0.035 nan 8.380 nan 0.000 0.426 172 L N 1.156 122.512 121.223 0.222 0.000 2.093 172 L HA -0.012 4.327 4.340 -0.002 0.000 0.208 172 L C 2.133 179.176 176.870 0.289 0.000 1.085 172 L CA 1.235 56.191 54.840 0.193 0.000 0.755 172 L CB -0.578 41.545 42.059 0.108 0.000 0.904 172 L HN 0.051 nan 8.230 nan 0.000 0.435 173 A N -0.592 122.413 122.820 0.309 0.000 1.902 173 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 173 A C 2.253 180.103 177.584 0.443 0.000 1.181 173 A CA 1.840 54.084 52.037 0.345 0.000 0.623 173 A CB -0.819 18.370 19.000 0.315 0.000 0.818 173 A HN 0.482 nan 8.150 nan 0.000 0.443 174 L N -1.154 120.349 121.223 0.467 0.000 2.046 174 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 174 L C 2.808 179.902 176.870 0.373 0.000 1.077 174 L CA 1.818 56.897 54.840 0.398 0.000 0.747 174 L CB -0.417 41.842 42.059 0.332 0.000 0.896 174 L HN 0.459 nan 8.230 nan 0.000 0.432 175 R N -0.653 120.135 120.500 0.481 0.000 2.081 175 R HA -0.244 4.095 4.340 -0.002 0.000 0.235 175 R C 2.256 178.729 176.300 0.288 0.000 1.131 175 R CA 1.815 58.148 56.100 0.387 0.000 0.960 175 R CB -0.449 30.039 30.300 0.314 0.000 0.856 175 R HN 0.395 nan 8.270 nan 0.000 0.436 176 W N 1.095 122.488 121.300 0.156 0.000 2.355 176 W HA -0.180 4.479 4.660 -0.001 0.000 0.309 176 W C 1.561 178.152 176.519 0.121 0.000 1.206 176 W CA 1.484 58.897 57.345 0.114 0.000 1.284 176 W CB -0.282 29.251 29.460 0.123 0.000 1.145 176 W HN 0.059 nan 8.180 nan 0.000 0.502 177 L N 0.327 121.820 121.223 0.450 0.000 2.042 177 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 177 L C 2.590 179.541 176.870 0.135 0.000 1.076 177 L CA 1.742 56.784 54.840 0.336 0.000 0.749 177 L CB -0.767 41.490 42.059 0.330 0.000 0.893 177 L HN -0.054 nan 8.230 nan 0.000 0.432 178 R N -0.324 120.232 120.500 0.093 0.000 2.148 178 R HA -0.099 4.240 4.340 -0.002 0.000 0.223 178 R C 1.944 178.216 176.300 -0.046 0.000 1.088 178 R CA 0.893 57.017 56.100 0.041 0.000 0.985 178 R CB -0.051 30.284 30.300 0.059 0.000 0.880 178 R HN 0.443 nan 8.270 nan 0.000 0.451 179 E N -0.855 119.268 120.200 -0.128 0.000 2.385 179 E HA -0.012 4.337 4.350 -0.002 0.000 0.194 179 E C 1.031 177.402 176.600 -0.382 0.000 1.013 179 E CA 0.833 57.112 56.400 -0.203 0.000 0.866 179 E CB 0.474 30.070 29.700 -0.174 0.000 0.832 179 E HN 0.220 nan 8.360 nan 0.000 0.500 180 T N 0.097 114.294 114.554 -0.596 0.000 3.033 180 T HA 0.106 4.455 4.350 -0.002 0.000 0.248 180 T C 0.048 174.236 174.700 -0.854 0.000 1.040 180 T CA 0.440 61.984 62.100 -0.926 0.000 1.133 180 T CB 0.165 68.019 68.868 -1.689 0.000 0.895 180 T HN -0.074 nan 8.240 nan 0.000 0.465 181 F N 2.564 122.366 119.950 -0.248 0.000 2.495 181 F HA 0.461 4.987 4.527 -0.002 0.000 0.327 181 F C -2.320 173.420 175.800 -0.100 0.000 1.103 181 F CA -2.957 54.958 58.000 -0.142 0.000 0.949 181 F CB 1.203 40.136 39.000 -0.111 0.000 1.142 181 F HN -0.180 nan 8.300 nan 0.000 0.457 182 P HA 0.139 nan 4.420 nan 0.000 0.275 182 P C 0.593 177.925 177.300 0.053 0.000 1.228 182 P CA -0.374 62.750 63.100 0.041 0.000 0.786 182 P CB 1.415 33.129 31.700 0.024 0.000 0.927 183 R N 2.618 123.134 120.500 0.028 0.000 2.143 183 R HA -0.168 4.171 4.340 -0.002 0.000 0.239 183 R C 0.720 177.032 176.300 0.021 0.000 1.126 183 R CA 1.748 57.860 56.100 0.020 0.000 0.927 183 R CB -0.364 29.942 30.300 0.010 0.000 0.860 183 R HN 0.506 nan 8.270 nan 0.000 0.433 184 N N 1.528 120.239 118.700 0.019 0.000 2.802 184 N HA 0.016 4.755 4.740 -0.002 0.000 0.288 184 N C -0.428 175.098 175.510 0.025 0.000 1.268 184 N CA 0.261 53.321 53.050 0.017 0.000 1.035 184 N CB 0.748 39.242 38.487 0.012 0.000 1.353 184 N HN 0.287 nan 8.380 nan 0.000 0.522 185 S N -0.380 115.343 115.700 0.038 0.000 2.612 185 S HA 0.116 4.585 4.470 -0.002 0.000 0.253 185 S C 1.473 176.097 174.600 0.040 0.000 1.346 185 S CA -0.118 58.115 58.200 0.055 0.000 0.976 185 S CB 0.831 64.090 63.200 0.099 0.000 0.949 185 S HN 0.371 nan 8.310 nan 0.000 0.584 186 S N -1.042 114.687 115.700 0.049 0.000 2.665 186 S HA 0.054 4.523 4.470 -0.002 0.000 0.240 186 S C 0.568 175.189 174.600 0.034 0.000 1.081 186 S CA -0.419 57.802 58.200 0.036 0.000 0.887 186 S CB -0.531 62.690 63.200 0.034 0.000 0.805 186 S HN 0.834 nan 8.310 nan 0.000 0.486 187 Q N 3.947 123.779 119.800 0.054 0.000 2.301 187 Q HA 0.288 4.627 4.340 -0.002 0.000 0.262 187 Q C -2.442 173.557 176.000 -0.001 0.000 1.168 187 Q CA -1.472 54.359 55.803 0.046 0.000 0.908 187 Q CB -0.767 28.032 28.738 0.103 0.000 1.348 187 Q HN 0.330 nan 8.270 nan 0.000 0.441 188 P HA 0.228 nan 4.420 nan 0.000 0.266 188 P C -0.263 177.029 177.300 -0.012 0.000 1.195 188 P CA 0.166 63.261 63.100 -0.008 0.000 0.768 188 P CB 0.911 32.613 31.700 0.004 0.000 0.838 189 G N 0.427 109.225 108.800 -0.005 0.000 2.677 189 G HA2 0.545 4.504 3.960 -0.002 0.000 0.291 189 G HA3 0.545 4.504 3.960 -0.002 0.000 0.291 189 G C -1.861 173.087 174.900 0.081 0.000 1.435 189 G CA -0.528 44.600 45.100 0.047 0.000 0.826 189 G HN 0.400 nan 8.290 nan 0.000 0.491 190 V N 0.012 120.005 119.914 0.132 0.000 2.709 190 V HA 0.633 4.752 4.120 -0.002 0.000 0.308 190 V C -0.404 175.802 176.094 0.187 0.000 1.062 190 V CA -0.743 61.637 62.300 0.134 0.000 0.901 190 V CB 1.901 33.789 31.823 0.109 0.000 1.003 190 V HN 0.652 nan 8.190 nan 0.000 0.425 191 V N 4.405 124.410 119.914 0.152 0.000 2.459 191 V HA 0.499 4.618 4.120 -0.002 0.000 0.295 191 V C -1.055 175.077 176.094 0.063 0.000 1.029 191 V CA -0.639 61.707 62.300 0.076 0.000 0.874 191 V CB 1.556 33.364 31.823 -0.025 0.000 0.985 191 V HN 0.829 nan 8.190 nan 0.000 0.438 192 Y N 4.302 124.486 120.300 -0.193 0.000 2.373 192 Y HA 0.597 5.147 4.550 -0.001 0.000 0.336 192 Y C -1.115 174.609 175.900 -0.293 0.000 0.979 192 Y CA -1.070 56.934 58.100 -0.160 0.000 1.080 192 Y CB 1.669 40.150 38.460 0.034 0.000 1.190 192 Y HN 0.567 nan 8.280 nan 0.000 0.446 193 F N 5.569 125.316 119.950 -0.339 0.000 2.368 193 F HA 0.558 5.084 4.527 -0.002 0.000 0.362 193 F C 0.255 175.698 175.800 -0.595 0.000 1.137 193 F CA -0.456 57.361 58.000 -0.307 0.000 1.161 193 F CB 0.944 39.869 39.000 -0.124 0.000 1.265 193 F HN 0.558 nan 8.300 nan 0.000 0.530 194 A N 3.300 125.910 122.820 -0.349 0.000 2.277 194 A HA 0.472 4.791 4.320 -0.002 0.000 0.318 194 A C -0.397 177.255 177.584 0.113 0.000 1.339 194 A CA -0.862 51.039 52.037 -0.227 0.000 0.875 194 A CB 0.118 18.860 19.000 -0.431 0.000 1.158 194 A HN 0.495 nan 8.150 nan 0.000 0.514 195 D N 1.562 122.075 120.400 0.187 0.000 2.378 195 D HA 0.097 4.736 4.640 -0.002 0.000 0.238 195 D C 0.876 177.332 176.300 0.260 0.000 1.180 195 D CA 0.474 54.584 54.000 0.182 0.000 0.895 195 D CB 0.854 41.724 40.800 0.117 0.000 1.192 195 D HN 0.689 nan 8.370 nan 0.000 0.438 196 D N -0.537 119.989 120.400 0.209 0.000 2.371 196 D HA -0.140 4.499 4.640 -0.002 0.000 0.221 196 D C 0.466 176.876 176.300 0.183 0.000 0.986 196 D CA 0.460 54.597 54.000 0.227 0.000 0.899 196 D CB -0.074 40.824 40.800 0.163 0.000 0.902 196 D HN 0.346 nan 8.370 nan 0.000 0.530 197 D N -1.233 119.241 120.400 0.123 0.000 2.433 197 D HA 0.037 4.676 4.640 -0.002 0.000 0.211 197 D C -0.034 176.257 176.300 -0.015 0.000 1.114 197 D CA -0.504 53.525 54.000 0.049 0.000 0.837 197 D CB -0.949 39.859 40.800 0.014 0.000 0.984 197 D HN 0.136 nan 8.370 nan 0.000 0.505 198 N N -0.299 118.377 118.700 -0.040 0.000 2.381 198 N HA 0.309 5.048 4.740 -0.002 0.000 0.254 198 N C -0.600 174.723 175.510 -0.312 0.000 1.264 198 N CA 0.078 52.987 53.050 -0.235 0.000 0.942 198 N CB 0.688 38.929 38.487 -0.411 0.000 1.190 198 N HN -0.162 nan 8.380 nan 0.000 0.495 199 T N 1.205 115.589 114.554 -0.283 0.000 2.779 199 T HA 0.358 4.707 4.350 -0.002 0.000 0.280 199 T C -1.277 173.354 174.700 -0.115 0.000 0.987 199 T CA -0.321 61.722 62.100 -0.094 0.000 0.966 199 T CB 0.151 69.048 68.868 0.048 0.000 0.933 199 T HN 0.242 nan 8.240 nan 0.000 0.442 200 Y N 1.453 121.945 120.300 0.320 0.000 2.364 200 Y HA 0.497 5.046 4.550 -0.002 0.000 0.340 200 Y C 0.906 176.977 175.900 0.285 0.000 0.975 200 Y CA -1.161 57.104 58.100 0.275 0.000 1.089 200 Y CB 1.348 39.972 38.460 0.273 0.000 1.192 200 Y HN 0.644 nan 8.280 nan 0.000 0.454 201 S N 2.314 118.225 115.700 0.350 0.000 2.617 201 S HA 0.345 4.814 4.470 -0.002 0.000 0.269 201 S C 0.753 175.462 174.600 0.180 0.000 1.292 201 S CA -0.755 57.602 58.200 0.262 0.000 1.010 201 S CB 0.831 64.153 63.200 0.203 0.000 0.944 201 S HN 0.793 nan 8.310 nan 0.000 0.536 202 L N 0.583 121.902 121.223 0.160 0.000 2.141 202 L HA -0.038 4.301 4.340 -0.002 0.000 0.209 202 L C 2.828 179.755 176.870 0.094 0.000 1.094 202 L CA 1.470 56.424 54.840 0.189 0.000 0.763 202 L CB -0.583 41.501 42.059 0.042 0.000 0.908 202 L HN 0.898 nan 8.230 nan 0.000 0.437 203 E N 0.696 120.886 120.200 -0.017 0.000 2.204 203 E HA -0.258 4.091 4.350 -0.002 0.000 0.195 203 E C 2.216 178.677 176.600 -0.231 0.000 0.990 203 E CA 0.732 57.073 56.400 -0.097 0.000 0.821 203 E CB 0.064 29.702 29.700 -0.102 0.000 0.750 203 E HN 0.313 nan 8.360 nan 0.000 0.477 204 L N 0.147 121.150 121.223 -0.366 0.000 2.012 204 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 204 L C 1.862 178.262 176.870 -0.783 0.000 1.073 204 L CA 1.782 56.181 54.840 -0.735 0.000 0.748 204 L CB -0.506 41.010 42.059 -0.905 0.000 0.891 204 L HN 0.164 nan 8.230 nan 0.000 0.431 205 F N -0.065 119.694 119.950 -0.318 0.000 2.234 205 F HA -0.135 4.391 4.527 -0.002 0.000 0.299 205 F C 2.386 178.057 175.800 -0.215 0.000 1.087 205 F CA 1.335 59.170 58.000 -0.276 0.000 1.340 205 F CB -0.505 38.381 39.000 -0.189 0.000 1.031 205 F HN 0.171 nan 8.300 nan 0.000 0.500 206 E N 0.076 120.255 120.200 -0.034 0.000 2.106 206 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 206 E C 2.051 178.591 176.600 -0.100 0.000 0.984 206 E CA 0.991 57.361 56.400 -0.049 0.000 0.806 206 E CB -0.179 29.493 29.700 -0.046 0.000 0.750 206 E HN 0.394 nan 8.360 nan 0.000 0.458 207 E N 0.776 120.859 120.200 -0.195 0.000 2.072 207 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 207 E C 2.236 178.742 176.600 -0.156 0.000 0.985 207 E CA 1.224 57.504 56.400 -0.201 0.000 0.801 207 E CB -0.164 29.343 29.700 -0.322 0.000 0.750 207 E HN 0.438 nan 8.360 nan 0.000 0.452 208 M N -0.713 118.739 119.600 -0.247 0.000 2.558 208 M HA 0.117 4.596 4.480 -0.002 0.000 0.255 208 M C 2.033 178.334 176.300 0.002 0.000 1.113 208 M CA 0.949 56.200 55.300 -0.082 0.000 1.097 208 M CB -0.012 32.481 32.600 -0.178 0.000 1.426 208 M HN -0.178 nan 8.290 nan 0.000 0.488 209 R N 1.432 121.920 120.500 -0.020 0.000 2.152 209 R HA -0.078 4.261 4.340 -0.002 0.000 0.232 209 R C 1.708 178.021 176.300 0.021 0.000 1.117 209 R CA 1.760 57.866 56.100 0.010 0.000 0.981 209 R CB -0.073 30.228 30.300 0.002 0.000 0.870 209 R HN 0.666 nan 8.270 nan 0.000 0.451 210 S N -0.828 114.884 115.700 0.020 0.000 2.605 210 S HA 0.052 4.521 4.470 -0.002 0.000 0.217 210 S C 0.246 174.874 174.600 0.046 0.000 0.958 210 S CA -0.370 57.846 58.200 0.027 0.000 0.919 210 S CB 0.267 63.477 63.200 0.017 0.000 0.780 210 S HN 0.020 nan 8.310 nan 0.000 0.507 211 T N 3.145 117.740 114.554 0.069 0.000 2.822 211 T HA 0.052 4.401 4.350 -0.002 0.000 0.288 211 T C 1.062 175.804 174.700 0.070 0.000 0.991 211 T CA 0.260 62.415 62.100 0.092 0.000 1.176 211 T CB 0.677 69.625 68.868 0.133 0.000 0.951 211 T HN 0.549 nan 8.240 nan 0.000 0.526 212 R N 3.050 123.588 120.500 0.062 0.000 2.090 212 R HA 0.147 4.485 4.340 -0.002 0.000 0.219 212 R C 1.957 178.287 176.300 0.049 0.000 1.100 212 R CA 0.794 56.922 56.100 0.047 0.000 0.991 212 R CB 0.269 30.591 30.300 0.037 0.000 0.893 212 R HN 0.549 nan 8.270 nan 0.000 0.443 213 R N -1.409 119.125 120.500 0.058 0.000 2.450 213 R HA 0.381 4.720 4.340 -0.002 0.000 0.149 213 R C -0.587 175.757 176.300 0.074 0.000 1.895 213 R CA -0.044 56.088 56.100 0.054 0.000 1.488 213 R CB 0.837 31.164 30.300 0.044 0.000 1.316 213 R HN -0.093 nan 8.270 nan 0.000 0.474 214 V N 1.874 121.838 119.914 0.084 0.000 2.733 214 V HA 0.329 4.448 4.120 -0.002 0.000 0.306 214 V C -0.883 175.286 176.094 0.125 0.000 1.084 214 V CA -0.790 61.575 62.300 0.109 0.000 0.905 214 V CB 1.934 33.792 31.823 0.059 0.000 1.010 214 V HN 0.561 nan 8.190 nan 0.000 0.424 215 S N 3.566 119.363 115.700 0.162 0.000 2.578 215 S HA 0.961 5.430 4.470 -0.002 0.000 0.301 215 S C -0.571 174.034 174.600 0.008 0.000 1.091 215 S CA -0.679 57.623 58.200 0.170 0.000 1.032 215 S CB 2.092 65.484 63.200 0.321 0.000 1.064 215 S HN 1.434 nan 8.310 nan 0.000 0.508 216 V N -1.713 118.206 119.914 0.008 0.000 3.114 216 V HA 1.010 5.129 4.120 -0.002 0.000 0.308 216 V C -1.592 174.510 176.094 0.012 0.000 1.168 216 V CA -1.076 61.087 62.300 -0.228 0.000 1.015 216 V CB 0.853 32.711 31.823 0.058 0.000 1.050 216 V HN 1.325 nan 8.190 nan 0.000 0.433 217 W N 0.390 121.776 121.300 0.143 0.000 3.005 217 W HA 0.908 5.567 4.660 -0.002 0.000 0.343 217 W C -3.414 173.138 176.519 0.054 0.000 1.243 217 W CA -2.050 55.322 57.345 0.045 0.000 1.186 217 W CB 0.237 29.672 29.460 -0.042 0.000 1.453 217 W HN 0.480 nan 8.180 nan 0.000 0.575 218 P HA 0.300 nan 4.420 nan 0.000 0.272 218 P C -0.869 176.515 177.300 0.139 0.000 1.223 218 P CA -0.075 63.102 63.100 0.129 0.000 0.784 218 P CB 1.060 32.719 31.700 -0.069 0.000 0.923 219 V N 1.795 121.776 119.914 0.112 0.000 2.531 219 V HA 0.603 4.722 4.120 -0.002 0.000 0.301 219 V C 0.128 176.226 176.094 0.007 0.000 1.034 219 V CA -0.906 61.434 62.300 0.068 0.000 0.865 219 V CB 1.599 33.512 31.823 0.150 0.000 0.995 219 V HN 0.653 nan 8.190 nan 0.000 0.424 220 A N 3.636 126.352 122.820 -0.174 0.000 2.340 220 A HA 0.789 5.108 4.320 -0.002 0.000 0.268 220 A C -0.084 177.408 177.584 -0.154 0.000 1.100 220 A CA -0.175 51.663 52.037 -0.331 0.000 0.803 220 A CB -0.270 18.280 19.000 -0.750 0.000 1.043 220 A HN 1.208 nan 8.150 nan 0.000 0.488 221 F N -1.037 119.037 119.950 0.206 0.000 3.040 221 F HA -0.144 4.382 4.527 -0.002 0.000 0.298 221 F C 0.314 176.143 175.800 0.049 0.000 0.948 221 F CA 0.630 58.723 58.000 0.154 0.000 1.022 221 F CB -2.629 36.501 39.000 0.216 0.000 1.023 221 F HN 0.878 nan 8.300 nan 0.000 0.742 222 V N -3.585 116.396 119.914 0.112 0.000 3.078 222 V HA 0.968 5.087 4.120 -0.002 0.000 0.311 222 V C 0.896 176.987 176.094 -0.005 0.000 1.138 222 V CA -0.819 61.453 62.300 -0.048 0.000 1.007 222 V CB 1.679 33.458 31.823 -0.073 0.000 1.045 222 V HN 1.530 nan 8.190 nan 0.000 0.432 223 G N 0.677 109.452 108.800 -0.041 0.000 2.203 223 G HA2 0.111 4.070 3.960 -0.002 0.000 0.263 223 G HA3 0.111 4.070 3.960 -0.002 0.000 0.263 223 G C 1.470 176.377 174.900 0.012 0.000 1.012 223 G CA 0.940 46.041 45.100 0.002 0.000 0.749 223 G HN 2.935 nan 8.290 nan 0.000 0.512 224 G N -2.088 106.714 108.800 0.002 0.000 2.179 224 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.257 224 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.257 224 G C 0.274 175.197 174.900 0.038 0.000 1.010 224 G CA 0.965 46.077 45.100 0.019 0.000 0.736 224 G HN 1.414 nan 8.290 nan 0.000 0.513 225 L N -2.344 118.906 121.223 0.045 0.000 2.283 225 L HA 0.580 4.919 4.340 -0.002 0.000 0.259 225 L C 1.830 178.739 176.870 0.066 0.000 1.027 225 L CA -1.375 53.472 54.840 0.012 0.000 0.828 225 L CB 1.068 43.084 42.059 -0.071 0.000 1.380 225 L HN -0.015 nan 8.230 nan 0.000 0.425 226 R N 0.143 120.648 120.500 0.008 0.000 2.120 226 R HA -0.084 4.255 4.340 -0.002 0.000 0.234 226 R C -0.952 175.376 176.300 0.047 0.000 1.123 226 R CA 1.442 57.602 56.100 0.100 0.000 0.975 226 R CB -0.038 30.314 30.300 0.086 0.000 0.866 226 R HN 0.558 nan 8.270 nan 0.000 0.446 227 Y N -3.228 117.058 120.300 -0.023 0.000 2.661 227 Y HA 0.377 4.925 4.550 -0.002 0.000 0.339 227 Y C -1.831 174.069 175.900 0.001 0.000 1.186 227 Y CA -1.523 56.540 58.100 -0.062 0.000 1.137 227 Y CB 0.782 39.169 38.460 -0.122 0.000 1.354 227 Y HN -0.229 nan 8.280 nan 0.000 0.469 228 E N 1.608 121.944 120.200 0.226 0.000 2.202 228 E HA 0.862 5.211 4.350 -0.002 0.000 0.272 228 E C -1.150 175.646 176.600 0.326 0.000 0.951 228 E CA -1.290 55.225 56.400 0.192 0.000 0.813 228 E CB 2.224 32.003 29.700 0.131 0.000 1.151 228 E HN 0.890 nan 8.360 nan 0.000 0.398 229 A N 3.181 126.184 122.820 0.305 0.000 2.549 229 A HA 0.600 4.919 4.320 -0.002 0.000 0.297 229 A C -2.780 174.949 177.584 0.243 0.000 1.061 229 A CA -1.546 50.656 52.037 0.274 0.000 0.690 229 A CB 1.521 20.691 19.000 0.283 0.000 1.287 229 A HN 0.306 nan 8.150 nan 0.000 0.402 230 P HA 0.308 nan 4.420 nan 0.000 0.275 230 P C -0.637 176.601 177.300 -0.103 0.000 1.228 230 P CA -0.297 62.805 63.100 0.002 0.000 0.786 230 P CB 0.524 32.156 31.700 -0.115 0.000 0.927 231 R N 2.309 122.662 120.500 -0.245 0.000 2.221 231 R HA 0.426 4.765 4.340 -0.002 0.000 0.327 231 R C -1.324 174.848 176.300 -0.214 0.000 1.033 231 R CA -0.429 55.565 56.100 -0.176 0.000 0.887 231 R CB 0.271 30.464 30.300 -0.178 0.000 1.057 231 R HN 0.248 nan 8.270 nan 0.000 0.455 232 V N 5.290 125.125 119.914 -0.133 0.000 2.540 232 V HA 0.218 4.337 4.120 -0.002 0.000 0.302 232 V C -0.204 175.838 176.094 -0.088 0.000 1.035 232 V CA -1.116 61.112 62.300 -0.120 0.000 0.873 232 V CB 1.652 33.425 31.823 -0.084 0.000 0.992 232 V HN 0.939 nan 8.190 nan 0.000 0.428 233 N N 3.277 121.925 118.700 -0.088 0.000 2.361 233 N HA 0.283 5.022 4.740 -0.002 0.000 0.270 233 N C 1.359 176.840 175.510 -0.049 0.000 1.270 233 N CA 0.050 53.061 53.050 -0.066 0.000 0.962 233 N CB 0.399 38.845 38.487 -0.067 0.000 1.190 233 N HN 0.566 nan 8.380 nan 0.000 0.562 234 G N -1.592 107.185 108.800 -0.039 0.000 2.448 234 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.219 234 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.219 234 G C 1.193 176.076 174.900 -0.029 0.000 1.127 234 G CA 0.901 45.983 45.100 -0.030 0.000 0.766 234 G HN 0.798 nan 8.290 nan 0.000 0.552 235 A N -0.368 122.432 122.820 -0.034 0.000 2.167 235 A HA 0.439 4.758 4.320 -0.002 0.000 0.214 235 A C 2.051 179.616 177.584 -0.031 0.000 1.151 235 A CA 1.419 53.438 52.037 -0.030 0.000 0.735 235 A CB -0.385 18.595 19.000 -0.032 0.000 0.802 235 A HN 1.583 nan 8.150 nan 0.000 0.467 236 G N -1.236 107.542 108.800 -0.037 0.000 2.131 236 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.223 236 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.223 236 G C -0.022 174.851 174.900 -0.045 0.000 0.990 236 G CA 0.269 45.348 45.100 -0.035 0.000 0.671 236 G HN 0.374 nan 8.290 nan 0.000 0.521 237 K N 0.267 120.630 120.400 -0.062 0.000 2.123 237 K HA 0.635 4.954 4.320 -0.002 0.000 0.259 237 K C 0.419 176.943 176.600 -0.127 0.000 0.960 237 K CA -0.747 55.492 56.287 -0.080 0.000 0.872 237 K CB 2.285 34.741 32.500 -0.074 0.000 1.079 237 K HN 0.085 nan 8.250 nan 0.000 0.440 238 V N 2.941 122.755 119.914 -0.167 0.000 2.488 238 V HA 0.048 4.167 4.120 -0.002 0.000 0.277 238 V C 1.185 177.089 176.094 -0.316 0.000 1.046 238 V CA -0.167 61.959 62.300 -0.290 0.000 0.986 238 V CB 0.953 32.549 31.823 -0.379 0.000 0.989 238 V HN 0.676 nan 8.190 nan 0.000 0.475 239 V N 2.018 121.724 119.914 -0.346 0.000 3.502 239 V HA 0.557 4.676 4.120 -0.002 0.000 0.288 239 V C 0.539 176.408 176.094 -0.375 0.000 1.461 239 V CA 0.104 62.226 62.300 -0.297 0.000 1.029 239 V CB -0.177 31.529 31.823 -0.195 0.000 0.843 239 V HN 0.830 nan 8.190 nan 0.000 0.438 240 R N -1.669 118.491 120.500 -0.565 0.000 3.091 240 R HA 0.465 4.804 4.340 -0.002 0.000 0.266 240 R C -2.239 173.537 176.300 -0.874 0.000 0.981 240 R CA -0.517 55.228 56.100 -0.591 0.000 0.845 240 R CB 0.992 31.117 30.300 -0.292 0.000 1.498 240 R HN 0.303 nan 8.270 nan 0.000 0.437 241 W N 0.947 122.167 121.300 -0.134 0.000 2.900 241 W HA 0.475 5.134 4.660 -0.001 0.000 0.336 241 W C -0.711 175.770 176.519 -0.064 0.000 1.064 241 W CA -0.606 56.685 57.345 -0.090 0.000 1.237 241 W CB 1.478 30.875 29.460 -0.105 0.000 1.391 241 W HN 0.100 nan 8.180 nan 0.000 0.468 242 K N 3.243 123.751 120.400 0.181 0.000 2.150 242 K HA 0.314 4.633 4.320 -0.002 0.000 0.261 242 K C 0.133 176.798 176.600 0.108 0.000 1.127 242 K CA -0.002 56.350 56.287 0.109 0.000 0.989 242 K CB 0.216 32.772 32.500 0.094 0.000 1.475 242 K HN 0.518 nan 8.250 nan 0.000 0.391 243 T N -3.073 111.539 114.554 0.096 0.000 2.841 243 T HA 0.322 4.671 4.350 -0.002 0.000 0.296 243 T C 0.661 175.401 174.700 0.067 0.000 1.166 243 T CA -0.882 61.264 62.100 0.077 0.000 1.007 243 T CB 1.493 70.411 68.868 0.083 0.000 1.253 243 T HN -0.017 nan 8.240 nan 0.000 0.511 244 V N -0.285 119.679 119.914 0.083 0.000 3.048 244 V HA 0.334 4.453 4.120 -0.002 0.000 0.241 244 V C 0.578 176.754 176.094 0.136 0.000 1.129 244 V CA 0.142 62.497 62.300 0.091 0.000 1.128 244 V CB -0.308 31.562 31.823 0.080 0.000 0.849 244 V HN 0.831 nan 8.190 nan 0.000 0.475 245 F N 2.246 122.205 119.950 0.015 0.000 2.445 245 F HA 0.369 4.895 4.527 -0.001 0.000 0.359 245 F C 0.427 176.239 175.800 0.020 0.000 1.101 245 F CA -1.115 56.895 58.000 0.018 0.000 1.177 245 F CB -0.432 38.571 39.000 0.005 0.000 1.110 245 F HN 0.243 nan 8.300 nan 0.000 0.522 246 D N 5.900 125.931 120.400 -0.615 0.000 2.894 246 D HA -0.187 4.452 4.640 -0.002 0.000 0.216 246 D C -2.065 174.076 176.300 -0.265 0.000 1.245 246 D CA 0.514 54.205 54.000 -0.515 0.000 0.728 246 D CB -0.364 39.931 40.800 -0.842 0.000 0.924 246 D HN 0.423 nan 8.370 nan 0.000 0.395 247 P HA -0.111 nan 4.420 nan 0.000 0.228 247 P C 0.568 177.887 177.300 0.030 0.000 1.151 247 P CA 0.959 64.082 63.100 0.038 0.000 0.770 247 P CB 0.275 32.039 31.700 0.108 0.000 0.786 248 H N -1.616 117.408 119.070 -0.076 0.000 2.551 248 H HA 0.124 4.679 4.556 -0.002 0.000 0.271 248 H C 0.823 176.106 175.328 -0.075 0.000 0.984 248 H CA -0.219 55.807 56.048 -0.035 0.000 1.164 248 H CB -0.323 29.428 29.762 -0.019 0.000 1.437 248 H HN 0.160 nan 8.280 nan 0.000 0.550 249 R N 0.716 121.144 120.500 -0.120 0.000 2.756 249 R HA 0.025 4.364 4.340 -0.002 0.000 0.264 249 R C -1.907 174.255 176.300 -0.230 0.000 1.026 249 R CA -1.131 54.804 56.100 -0.275 0.000 1.121 249 R CB -0.250 29.552 30.300 -0.829 0.000 0.999 249 R HN -0.029 nan 8.270 nan 0.000 0.449 250 P HA -0.177 nan 4.420 nan 0.000 0.217 250 P C -0.391 176.611 177.300 -0.497 0.000 1.162 250 P CA 1.514 64.520 63.100 -0.156 0.000 0.901 250 P CB 0.096 31.873 31.700 0.129 0.000 0.793 251 F N -2.017 117.702 119.950 -0.384 0.000 2.810 251 F HA 0.486 5.012 4.527 -0.002 0.000 0.373 251 F C -0.015 175.097 175.800 -1.148 0.000 1.174 251 F CA -1.205 56.324 58.000 -0.785 0.000 1.141 251 F CB 0.447 39.156 39.000 -0.485 0.000 1.420 251 F HN -0.230 nan 8.300 nan 0.000 0.518 252 A N 4.831 126.656 122.820 -1.658 0.000 2.990 252 A HA 0.604 4.923 4.320 -0.002 0.000 0.282 252 A C -0.261 176.840 177.584 -0.805 0.000 1.688 252 A CA 0.026 51.480 52.037 -0.972 0.000 1.391 252 A CB -0.569 18.038 19.000 -0.655 0.000 1.112 252 A HN 0.763 nan 8.150 nan 0.000 0.588 253 I N 0.247 120.495 120.570 -0.537 0.000 2.841 253 I HA 0.286 4.455 4.170 -0.002 0.000 0.298 253 I C -1.100 175.005 176.117 -0.020 0.000 1.304 253 I CA -0.807 60.355 61.300 -0.230 0.000 1.019 253 I CB 2.108 39.966 38.000 -0.236 0.000 1.282 253 I HN 0.475 nan 8.210 nan 0.000 0.432 254 D N 4.061 124.500 120.400 0.065 0.000 2.344 254 D HA 0.113 4.752 4.640 -0.002 0.000 0.244 254 D C 1.040 177.462 176.300 0.203 0.000 1.134 254 D CA -0.197 53.873 54.000 0.117 0.000 0.930 254 D CB 1.330 42.197 40.800 0.111 0.000 1.175 254 D HN 0.565 nan 8.370 nan 0.000 0.437 255 M N 3.110 122.815 119.600 0.175 0.000 2.143 255 M HA -0.157 4.322 4.480 -0.002 0.000 0.258 255 M C 1.516 177.772 176.300 -0.073 0.000 1.071 255 M CA 2.083 57.440 55.300 0.095 0.000 1.088 255 M CB -0.512 32.104 32.600 0.025 0.000 1.360 255 M HN 0.508 nan 8.290 nan 0.000 0.404 256 A N -1.320 121.568 122.820 0.113 0.000 2.238 256 A HA 0.345 4.664 4.320 -0.002 0.000 0.208 256 A C 1.908 179.771 177.584 0.465 0.000 1.177 256 A CA 0.809 53.019 52.037 0.290 0.000 0.804 256 A CB -1.185 18.034 19.000 0.366 0.000 0.823 256 A HN 0.601 nan 8.150 nan 0.000 0.482 257 G N -0.699 108.176 108.800 0.125 0.000 3.189 257 G HA2 0.423 4.382 3.960 -0.002 0.000 0.225 257 G HA3 0.423 4.382 3.960 -0.002 0.000 0.225 257 G C 0.088 174.400 174.900 -0.980 0.000 1.159 257 G CA 0.324 45.247 45.100 -0.296 0.000 0.763 257 G HN 0.619 nan 8.290 nan 0.000 0.549 258 F N -2.042 117.577 119.950 -0.551 0.000 2.686 258 F HA 0.856 5.382 4.527 -0.002 0.000 0.311 258 F C -0.679 175.131 175.800 0.017 0.000 1.128 258 F CA -2.087 55.539 58.000 -0.624 0.000 0.946 258 F CB 1.255 40.121 39.000 -0.223 0.000 1.336 258 F HN 0.103 nan 8.300 nan 0.000 0.457 259 A N 1.190 124.174 122.820 0.272 0.000 2.498 259 A HA 0.857 5.176 4.320 -0.002 0.000 0.298 259 A C -1.998 175.817 177.584 0.385 0.000 1.075 259 A CA -0.912 51.366 52.037 0.402 0.000 0.714 259 A CB 1.841 21.084 19.000 0.404 0.000 1.299 259 A HN 1.005 nan 8.150 nan 0.000 0.407 260 V N 1.488 121.595 119.914 0.322 0.000 2.588 260 V HA 0.327 4.446 4.120 -0.002 0.000 0.304 260 V C 0.163 176.347 176.094 0.151 0.000 1.042 260 V CA -0.861 61.578 62.300 0.232 0.000 0.877 260 V CB 1.750 33.722 31.823 0.248 0.000 0.996 260 V HN 1.005 nan 8.190 nan 0.000 0.425 261 N N 2.085 120.851 118.700 0.109 0.000 2.454 261 N HA 0.055 4.794 4.740 -0.002 0.000 0.260 261 N C 0.983 176.524 175.510 0.051 0.000 1.218 261 N CA -0.360 52.735 53.050 0.075 0.000 0.904 261 N CB 0.797 39.316 38.487 0.054 0.000 1.065 261 N HN 0.708 nan 8.380 nan 0.000 0.462 262 L N 4.411 125.652 121.223 0.031 0.000 2.129 262 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 262 L C 2.331 179.187 176.870 -0.022 0.000 1.087 262 L CA 1.718 56.547 54.840 -0.018 0.000 0.757 262 L CB -0.606 41.391 42.059 -0.102 0.000 0.896 262 L HN 0.694 nan 8.230 nan 0.000 0.434 263 R N -1.056 119.437 120.500 -0.011 0.000 2.103 263 R HA -0.210 4.129 4.340 -0.002 0.000 0.242 263 R C 2.167 178.465 176.300 -0.003 0.000 1.142 263 R CA 1.980 58.076 56.100 -0.006 0.000 0.960 263 R CB -0.317 29.984 30.300 0.002 0.000 0.858 263 R HN 0.371 nan 8.270 nan 0.000 0.439 264 L N 0.723 121.948 121.223 0.003 0.000 2.093 264 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 264 L C 2.240 179.099 176.870 -0.019 0.000 1.085 264 L CA 1.264 56.100 54.840 -0.005 0.000 0.755 264 L CB -0.435 41.625 42.059 0.001 0.000 0.904 264 L HN 0.240 nan 8.230 nan 0.000 0.435 265 I N -0.843 119.722 120.570 -0.008 0.000 2.286 265 I HA -0.267 3.901 4.170 -0.002 0.000 0.248 265 I C 2.379 178.476 176.117 -0.033 0.000 1.115 265 I CA 1.441 62.728 61.300 -0.021 0.000 1.392 265 I CB -0.926 37.085 38.000 0.019 0.000 1.065 265 I HN 0.246 nan 8.210 nan 0.000 0.418 266 L N -0.269 120.945 121.223 -0.014 0.000 2.109 266 L HA -0.177 4.162 4.340 -0.002 0.000 0.207 266 L C 2.610 179.472 176.870 -0.014 0.000 1.086 266 L CA 1.052 55.889 54.840 -0.004 0.000 0.760 266 L CB -0.601 41.466 42.059 0.013 0.000 0.910 266 L HN 0.268 nan 8.230 nan 0.000 0.437 267 Q N 0.016 119.806 119.800 -0.016 0.000 2.046 267 Q HA -0.071 4.268 4.340 -0.002 0.000 0.200 267 Q C 0.739 176.722 176.000 -0.029 0.000 0.975 267 Q CA 0.883 56.676 55.803 -0.016 0.000 0.836 267 Q CB 0.112 28.843 28.738 -0.012 0.000 0.896 267 Q HN 0.273 nan 8.270 nan 0.000 0.428 268 R N 1.512 121.983 120.500 -0.048 0.000 4.496 268 R HA 0.077 4.416 4.340 -0.002 0.000 0.211 268 R C 1.135 177.373 176.300 -0.103 0.000 1.738 268 R CA 0.098 56.157 56.100 -0.069 0.000 1.528 268 R CB -0.391 29.858 30.300 -0.085 0.000 1.414 268 R HN 0.281 nan 8.270 nan 0.000 0.812 269 S N -0.173 115.485 115.700 -0.070 0.000 2.465 269 S HA -0.150 4.319 4.470 -0.002 0.000 0.241 269 S C 1.160 175.707 174.600 -0.089 0.000 1.000 269 S CA 0.854 59.011 58.200 -0.071 0.000 0.964 269 S CB 0.141 63.333 63.200 -0.012 0.000 0.763 269 S HN 0.289 nan 8.310 nan 0.000 0.512 270 Q N 0.609 120.368 119.800 -0.068 0.000 2.282 270 Q HA 0.470 4.809 4.340 -0.002 0.000 0.206 270 Q C 0.312 176.276 176.000 -0.060 0.000 0.878 270 Q CA 0.366 56.179 55.803 0.017 0.000 0.944 270 Q CB 0.449 29.222 28.738 0.058 0.000 1.100 270 Q HN 0.673 nan 8.270 nan 0.000 0.509 271 A N 0.978 123.647 122.820 -0.252 0.000 2.347 271 A HA 0.522 4.841 4.320 -0.002 0.000 0.287 271 A C -1.006 176.272 177.584 -0.510 0.000 1.199 271 A CA -0.006 51.873 52.037 -0.263 0.000 0.851 271 A CB -0.026 18.835 19.000 -0.232 0.000 1.118 271 A HN 0.101 nan 8.150 nan 0.000 0.525 272 Y N 0.232 120.466 120.300 -0.109 0.000 2.634 272 Y HA 0.536 5.085 4.550 -0.002 0.000 0.340 272 Y C -0.236 175.566 175.900 -0.162 0.000 1.058 272 Y CA -0.985 57.045 58.100 -0.117 0.000 1.081 272 Y CB 1.401 39.863 38.460 0.003 0.000 1.295 272 Y HN 0.619 nan 8.280 nan 0.000 0.487 273 F N 1.506 121.541 119.950 0.142 0.000 2.495 273 F HA 0.247 4.773 4.527 -0.001 0.000 0.365 273 F C 0.368 176.204 175.800 0.059 0.000 1.090 273 F CA -0.240 57.782 58.000 0.036 0.000 1.235 273 F CB 0.493 39.476 39.000 -0.029 0.000 1.119 273 F HN 0.091 nan 8.300 nan 0.000 0.562 274 K N 3.688 124.219 120.400 0.219 0.000 2.322 274 K HA 0.229 4.548 4.320 -0.002 0.000 0.283 274 K C 0.452 177.125 176.600 0.123 0.000 1.042 274 K CA -0.019 56.353 56.287 0.141 0.000 0.958 274 K CB 0.505 33.068 32.500 0.105 0.000 0.984 274 K HN 0.623 nan 8.250 nan 0.000 0.473 275 L N 0.158 121.432 121.223 0.084 0.000 2.731 275 L HA 0.487 4.826 4.340 -0.002 0.000 0.240 275 L C 1.207 178.098 176.870 0.036 0.000 1.120 275 L CA -0.655 54.218 54.840 0.054 0.000 0.913 275 L CB 0.166 42.248 42.059 0.039 0.000 1.213 275 L HN 0.237 nan 8.230 nan 0.000 0.515 276 R N 1.918 122.440 120.500 0.037 0.000 2.244 276 R HA 0.361 4.700 4.340 -0.002 0.000 0.111 276 R C 0.850 177.162 176.300 0.020 0.000 0.601 276 R CA 0.672 56.786 56.100 0.023 0.000 1.800 276 R CB -0.646 29.668 30.300 0.022 0.000 0.620 276 R HN 0.169 nan 8.270 nan 0.000 0.671 277 G N 0.229 109.036 108.800 0.012 0.000 2.526 277 G HA2 0.339 4.298 3.960 -0.002 0.000 0.293 277 G HA3 0.339 4.298 3.960 -0.002 0.000 0.293 277 G C -1.170 173.730 174.900 0.001 0.000 0.882 277 G CA -0.101 45.000 45.100 0.002 0.000 1.656 277 G HN 0.184 nan 8.290 nan 0.000 0.474 278 V N 3.380 123.300 119.914 0.010 0.000 2.569 278 V HA 0.253 4.372 4.120 -0.002 0.000 0.301 278 V C 0.278 176.382 176.094 0.016 0.000 1.044 278 V CA -1.264 61.049 62.300 0.022 0.000 0.874 278 V CB 1.773 33.642 31.823 0.077 0.000 1.002 278 V HN 0.686 nan 8.190 nan 0.000 0.424 279 K N 2.198 122.556 120.400 -0.069 0.000 2.397 279 K HA 0.310 4.629 4.320 -0.002 0.000 0.265 279 K C 0.954 177.657 176.600 0.171 0.000 0.982 279 K CA 0.419 56.668 56.287 -0.064 0.000 0.931 279 K CB 0.405 32.656 32.500 -0.415 0.000 0.943 279 K HN 0.940 nan 8.250 nan 0.000 0.501 280 G N -0.129 108.805 108.800 0.224 0.000 2.380 280 G HA2 0.321 4.280 3.960 -0.002 0.000 0.242 280 G HA3 0.321 4.280 3.960 -0.002 0.000 0.242 280 G C 0.851 176.055 174.900 0.506 0.000 1.298 280 G CA 0.092 45.358 45.100 0.276 0.000 0.878 280 G HN 0.794 nan 8.290 nan 0.000 0.542 281 G N 0.956 109.959 108.800 0.339 0.000 2.155 281 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.257 281 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.257 281 G C 0.650 175.636 174.900 0.144 0.000 0.983 281 G CA 1.044 46.338 45.100 0.323 0.000 0.676 281 G HN 0.755 nan 8.290 nan 0.000 0.528 282 Y N -0.681 119.679 120.300 0.100 0.000 2.467 282 Y HA 0.259 4.807 4.550 -0.002 0.000 0.250 282 Y C 2.519 178.458 175.900 0.064 0.000 1.155 282 Y CA 0.891 59.026 58.100 0.058 0.000 1.249 282 Y CB 0.411 38.899 38.460 0.047 0.000 1.146 282 Y HN 0.418 nan 8.280 nan 0.000 0.524 283 Q N 0.884 120.798 119.800 0.190 0.000 2.084 283 Q HA -0.233 4.106 4.340 -0.002 0.000 0.202 283 Q C 1.309 177.444 176.000 0.225 0.000 0.978 283 Q CA 2.027 57.941 55.803 0.184 0.000 0.844 283 Q CB 0.221 29.027 28.738 0.113 0.000 0.898 283 Q HN 0.406 nan 8.270 nan 0.000 0.426 284 E N -0.101 120.189 120.200 0.151 0.000 2.110 284 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 284 E C 2.055 178.610 176.600 -0.074 0.000 0.988 284 E CA 1.505 57.987 56.400 0.136 0.000 0.804 284 E CB -0.075 29.676 29.700 0.084 0.000 0.745 284 E HN 0.212 nan 8.360 nan 0.000 0.458 285 S N 0.209 115.882 115.700 -0.045 0.000 2.383 285 S HA -0.176 4.293 4.470 -0.002 0.000 0.227 285 S C 2.044 176.628 174.600 -0.026 0.000 1.026 285 S CA 1.153 59.343 58.200 -0.017 0.000 0.981 285 S CB -0.432 62.812 63.200 0.072 0.000 0.818 285 S HN 0.464 nan 8.310 nan 0.000 0.472 286 S N 1.380 117.105 115.700 0.042 0.000 2.419 286 S HA -0.087 4.382 4.470 -0.002 0.000 0.235 286 S C 1.702 176.250 174.600 -0.086 0.000 1.019 286 S CA 1.110 59.329 58.200 0.031 0.000 0.982 286 S CB -0.334 62.924 63.200 0.098 0.000 0.789 286 S HN 0.377 nan 8.310 nan 0.000 0.490 287 L N 0.504 121.603 121.223 -0.208 0.000 2.262 287 L HA 0.444 4.783 4.340 -0.002 0.000 0.197 287 L C 2.207 178.830 176.870 -0.412 0.000 1.073 287 L CA 0.962 55.567 54.840 -0.392 0.000 0.800 287 L CB -0.548 41.044 42.059 -0.779 0.000 0.987 287 L HN 0.266 nan 8.230 nan 0.000 0.470 288 L N -0.104 120.771 121.223 -0.580 0.000 2.079 288 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 288 L C 2.755 179.195 176.870 -0.718 0.000 1.081 288 L CA 1.615 55.927 54.840 -0.880 0.000 0.752 288 L CB -0.567 40.514 42.059 -1.631 0.000 0.896 288 L HN 0.333 nan 8.230 nan 0.000 0.433 289 R N 0.063 120.315 120.500 -0.413 0.000 2.127 289 R HA -0.167 4.172 4.340 -0.002 0.000 0.238 289 R C 2.016 178.296 176.300 -0.032 0.000 1.134 289 R CA 1.187 57.289 56.100 0.004 0.000 0.975 289 R CB 0.063 30.434 30.300 0.119 0.000 0.865 289 R HN 0.295 nan 8.270 nan 0.000 0.447 290 E N -0.010 120.124 120.200 -0.110 0.000 2.371 290 E HA -0.058 4.291 4.350 -0.002 0.000 0.194 290 E C 1.717 178.261 176.600 -0.093 0.000 1.012 290 E CA 0.654 57.004 56.400 -0.083 0.000 0.860 290 E CB 0.297 29.937 29.700 -0.101 0.000 0.811 290 E HN 0.441 nan 8.360 nan 0.000 0.502 291 L N -0.659 120.479 121.223 -0.141 0.000 2.425 291 L HA 0.209 4.548 4.340 -0.002 0.000 0.215 291 L C 0.827 177.656 176.870 -0.068 0.000 1.065 291 L CA 0.069 54.840 54.840 -0.114 0.000 0.842 291 L CB 0.786 42.752 42.059 -0.154 0.000 1.033 291 L HN -0.165 nan 8.230 nan 0.000 0.474 292 V N -1.516 118.362 119.914 -0.061 0.000 3.242 292 V HA 0.410 4.529 4.120 -0.002 0.000 0.298 292 V C -1.232 174.966 176.094 0.174 0.000 1.352 292 V CA -0.449 61.870 62.300 0.033 0.000 1.052 292 V CB 2.595 34.430 31.823 0.020 0.000 1.101 292 V HN 0.009 nan 8.190 nan 0.000 0.446 293 T N 2.518 117.172 114.554 0.167 0.000 2.925 293 T HA 0.420 4.768 4.350 -0.002 0.000 0.285 293 T C 0.763 175.561 174.700 0.163 0.000 1.021 293 T CA 0.147 62.356 62.100 0.182 0.000 1.042 293 T CB 1.339 70.255 68.868 0.081 0.000 1.037 293 T HN 0.752 nan 8.240 nan 0.000 0.481 294 L N 4.505 125.767 121.223 0.066 0.000 2.010 294 L HA -0.137 4.202 4.340 -0.002 0.000 0.219 294 L C 2.209 179.054 176.870 -0.043 0.000 1.077 294 L CA 2.204 57.015 54.840 -0.047 0.000 0.773 294 L CB -0.722 41.221 42.059 -0.194 0.000 0.892 294 L HN 0.800 nan 8.230 nan 0.000 0.436 295 N N -1.073 117.603 118.700 -0.040 0.000 2.520 295 N HA -0.155 4.584 4.740 -0.002 0.000 0.185 295 N C 0.954 176.457 175.510 -0.012 0.000 1.068 295 N CA 1.025 54.050 53.050 -0.041 0.000 0.911 295 N CB -0.077 38.388 38.487 -0.036 0.000 0.961 295 N HN 0.408 nan 8.380 nan 0.000 0.446 296 D N -0.592 119.821 120.400 0.021 0.000 2.349 296 D HA 0.109 4.748 4.640 -0.002 0.000 0.214 296 D C -0.059 176.269 176.300 0.046 0.000 1.063 296 D CA 0.002 54.022 54.000 0.032 0.000 0.847 296 D CB 0.204 41.029 40.800 0.042 0.000 0.933 296 D HN 0.282 nan 8.370 nan 0.000 0.513 297 L N 1.091 122.346 121.223 0.053 0.000 2.456 297 L HA 0.131 4.470 4.340 -0.002 0.000 0.272 297 L C 0.454 177.349 176.870 0.042 0.000 1.189 297 L CA 0.251 55.133 54.840 0.069 0.000 0.846 297 L CB 0.554 42.662 42.059 0.081 0.000 1.111 297 L HN -0.219 nan 8.230 nan 0.000 0.475 298 E N 4.437 124.677 120.200 0.066 0.000 2.063 298 E HA 0.231 4.580 4.350 -0.002 0.000 0.265 298 E C -2.297 174.356 176.600 0.087 0.000 0.919 298 E CA -1.817 54.623 56.400 0.066 0.000 0.756 298 E CB 0.907 30.656 29.700 0.082 0.000 1.120 298 E HN 0.308 nan 8.360 nan 0.000 0.414 299 P HA 0.028 nan 4.420 nan 0.000 0.271 299 P C -0.641 176.720 177.300 0.102 0.000 1.220 299 P CA -0.144 62.998 63.100 0.069 0.000 0.768 299 P CB 1.066 32.773 31.700 0.011 0.000 0.848 300 K N 1.977 122.484 120.400 0.179 0.000 2.312 300 K HA 0.612 4.931 4.320 -0.002 0.000 0.236 300 K C 0.164 176.816 176.600 0.088 0.000 1.079 300 K CA -0.970 55.404 56.287 0.146 0.000 0.900 300 K CB 0.460 33.101 32.500 0.234 0.000 1.297 300 K HN 0.477 nan 8.250 nan 0.000 0.498 301 A N 0.108 122.924 122.820 -0.006 0.000 2.734 301 A HA 0.008 4.327 4.320 -0.002 0.000 0.296 301 A C 0.473 178.032 177.584 -0.042 0.000 1.474 301 A CA 1.266 53.269 52.037 -0.057 0.000 0.735 301 A CB -2.357 16.610 19.000 -0.055 0.000 1.062 301 A HN 1.712 nan 8.150 nan 0.000 0.463 302 A N -0.090 122.709 122.820 -0.035 0.000 2.519 302 A HA -0.003 4.315 4.320 -0.002 0.000 0.297 302 A C 0.950 178.521 177.584 -0.022 0.000 1.472 302 A CA 1.355 53.374 52.037 -0.031 0.000 0.739 302 A CB -1.990 16.985 19.000 -0.041 0.000 1.096 302 A HN 2.350 nan 8.150 nan 0.000 0.414 303 N N -2.599 116.096 118.700 -0.008 0.000 2.740 303 N HA -0.224 4.515 4.740 -0.002 0.000 0.248 303 N C 0.458 175.963 175.510 -0.008 0.000 1.062 303 N CA 1.442 54.487 53.050 -0.008 0.000 0.704 303 N CB -2.284 36.193 38.487 -0.018 0.000 0.968 303 N HN 1.786 nan 8.380 nan 0.000 0.547 304 C N -1.968 117.337 119.300 0.008 0.000 4.300 304 C HA -0.163 4.296 4.460 -0.002 0.000 0.304 304 C C 1.697 176.667 174.990 -0.034 0.000 1.367 304 C CA 1.206 60.230 59.018 0.011 0.000 2.032 304 C CB -2.784 24.974 27.740 0.029 0.000 1.285 304 C HN 0.773 nan 8.230 nan 0.000 0.737 305 T N -4.428 110.088 114.554 -0.063 0.000 3.003 305 T HA 0.258 4.607 4.350 -0.002 0.000 0.261 305 T C 0.167 174.773 174.700 -0.157 0.000 1.003 305 T CA 0.109 62.154 62.100 -0.091 0.000 0.917 305 T CB 0.584 69.419 68.868 -0.055 0.000 1.084 305 T HN 0.670 nan 8.240 nan 0.000 0.522 306 K N 0.554 120.855 120.400 -0.165 0.000 2.328 306 K HA 0.674 4.993 4.320 -0.002 0.000 0.246 306 K C -1.577 174.851 176.600 -0.287 0.000 0.955 306 K CA -1.028 55.136 56.287 -0.205 0.000 0.817 306 K CB 1.916 34.328 32.500 -0.148 0.000 1.208 306 K HN -0.054 nan 8.250 nan 0.000 0.432 307 I N 3.068 123.422 120.570 -0.359 0.000 2.328 307 I HA 0.159 4.328 4.170 -0.002 0.000 0.287 307 I C 0.297 176.002 176.117 -0.688 0.000 1.012 307 I CA 0.093 61.075 61.300 -0.530 0.000 1.195 307 I CB 0.957 38.596 38.000 -0.600 0.000 1.350 307 I HN 0.541 nan 8.210 nan 0.000 0.464 308 L N 6.162 126.966 121.223 -0.698 0.000 2.766 308 L HA 0.423 4.762 4.340 -0.002 0.000 0.242 308 L C 0.040 176.400 176.870 -0.849 0.000 1.136 308 L CA 0.066 54.485 54.840 -0.702 0.000 0.933 308 L CB 0.578 42.331 42.059 -0.510 0.000 1.241 308 L HN 0.372 nan 8.230 nan 0.000 0.522 309 V N -0.459 118.865 119.914 -0.982 0.000 2.932 309 V HA 0.491 4.610 4.120 -0.002 0.000 0.307 309 V C -1.828 173.942 176.094 -0.539 0.000 1.147 309 V CA -0.343 61.646 62.300 -0.519 0.000 0.951 309 V CB 2.637 34.406 31.823 -0.091 0.000 1.031 309 V HN 0.133 nan 8.190 nan 0.000 0.426 310 W N 4.829 126.089 121.300 -0.065 0.000 2.739 310 W HA 0.406 5.065 4.660 -0.002 0.000 0.331 310 W C -0.294 176.289 176.519 0.106 0.000 1.049 310 W CA -0.729 56.632 57.345 0.026 0.000 1.234 310 W CB 1.516 31.041 29.460 0.108 0.000 1.404 310 W HN 0.687 nan 8.180 nan 0.000 0.477 311 H N 3.254 122.536 119.070 0.352 0.000 2.855 311 H HA 0.091 4.646 4.556 -0.002 0.000 0.238 311 H C 0.168 175.684 175.328 0.313 0.000 1.847 311 H CA 0.457 56.666 56.048 0.269 0.000 1.368 311 H CB 0.001 29.898 29.762 0.226 0.000 1.758 311 H HN 0.239 nan 8.280 nan 0.000 0.546 312 T N 1.613 116.287 114.554 0.200 0.000 2.907 312 T HA 0.386 4.735 4.350 -0.002 0.000 0.298 312 T C 0.444 175.143 174.700 -0.002 0.000 1.017 312 T CA -0.947 61.219 62.100 0.111 0.000 1.118 312 T CB 1.589 70.493 68.868 0.060 0.000 0.948 312 T HN 0.332 nan 8.240 nan 0.000 0.531 313 R N 1.773 122.281 120.500 0.014 0.000 2.637 313 R HA 0.529 4.868 4.340 -0.002 0.000 0.291 313 R C -0.497 175.800 176.300 -0.005 0.000 0.963 313 R CA -0.696 55.411 56.100 0.012 0.000 0.901 313 R CB 1.894 32.225 30.300 0.053 0.000 1.160 313 R HN 0.730 nan 8.270 nan 0.000 0.457 314 T N 2.084 116.639 114.554 0.001 0.000 2.795 314 T HA 0.219 4.568 4.350 -0.002 0.000 0.282 314 T C 0.111 174.811 174.700 0.000 0.000 0.980 314 T CA -0.565 61.532 62.100 -0.005 0.000 1.012 314 T CB 1.348 70.212 68.868 -0.006 0.000 0.936 314 T HN 0.296 nan 8.240 nan 0.000 0.457 315 E N 2.098 122.293 120.200 -0.008 0.000 2.415 315 E HA 0.041 4.390 4.350 -0.002 0.000 0.262 315 E C 0.265 176.864 176.600 -0.001 0.000 1.038 315 E CA -0.085 56.312 56.400 -0.004 0.000 0.921 315 E CB 0.664 30.357 29.700 -0.012 0.000 0.950 315 E HN 0.373 nan 8.360 nan 0.000 0.438 316 K N 4.819 125.222 120.400 0.006 0.000 2.379 316 K HA 0.119 4.438 4.320 -0.002 0.000 0.284 316 K C -2.049 174.551 176.600 0.000 0.000 1.044 316 K CA -1.403 54.889 56.287 0.007 0.000 0.974 316 K CB 0.422 32.931 32.500 0.015 0.000 0.962 316 K HN 0.252 nan 8.250 nan 0.000 0.474 317 P HA 0.004 nan 4.420 nan 0.000 0.271 317 P C -0.752 176.547 177.300 -0.003 0.000 1.218 317 P CA -0.407 62.690 63.100 -0.005 0.000 0.780 317 P CB 0.819 32.515 31.700 -0.007 0.000 0.901 318 V N 4.188 124.099 119.914 -0.005 0.000 2.408 318 V HA 0.086 4.205 4.120 -0.002 0.000 0.267 318 V C 1.212 177.304 176.094 -0.004 0.000 1.047 318 V CA 0.050 62.347 62.300 -0.005 0.000 0.937 318 V CB 0.333 32.151 31.823 -0.010 0.000 0.999 318 V HN 0.424 nan 8.190 nan 0.000 0.472 319 L N 4.874 126.097 121.223 -0.000 0.000 3.110 319 L HA 0.221 4.560 4.340 -0.002 0.000 0.266 319 L C 1.628 178.500 176.870 0.003 0.000 1.257 319 L CA 0.059 54.901 54.840 0.005 0.000 1.038 319 L CB 0.806 42.872 42.059 0.012 0.000 1.395 319 L HN 0.563 nan 8.230 nan 0.000 0.566 320 V N 0.877 120.788 119.914 -0.006 0.000 2.469 320 V HA -0.247 3.872 4.120 -0.002 0.000 0.251 320 V C 1.906 177.990 176.094 -0.017 0.000 1.064 320 V CA 2.041 64.335 62.300 -0.009 0.000 1.066 320 V CB -0.098 31.716 31.823 -0.014 0.000 0.667 320 V HN 0.632 nan 8.190 nan 0.000 0.461 321 N N 0.056 118.737 118.700 -0.033 0.000 2.571 321 N HA -0.061 4.678 4.740 -0.002 0.000 0.189 321 N C 1.582 177.069 175.510 -0.037 0.000 1.154 321 N CA 0.597 53.608 53.050 -0.065 0.000 0.907 321 N CB -0.128 38.286 38.487 -0.121 0.000 0.977 321 N HN 0.583 nan 8.380 nan 0.000 0.449 322 E N 0.442 120.653 120.200 0.020 0.000 2.208 322 E HA 0.022 4.371 4.350 -0.002 0.000 0.193 322 E C 1.237 177.884 176.600 0.079 0.000 0.988 322 E CA 0.447 56.897 56.400 0.085 0.000 0.828 322 E CB -0.122 29.621 29.700 0.071 0.000 0.763 322 E HN 0.323 nan 8.360 nan 0.000 0.478 323 G N 1.137 109.960 108.800 0.039 0.000 2.750 323 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.228 323 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.228 323 G C 0.380 175.300 174.900 0.034 0.000 1.367 323 G CA 0.201 45.321 45.100 0.034 0.000 0.871 323 G HN 0.194 nan 8.290 nan 0.000 0.560 324 K N -0.096 120.321 120.400 0.028 0.000 2.228 324 K HA 0.060 4.379 4.320 -0.002 0.000 0.202 324 K C 2.374 178.989 176.600 0.026 0.000 1.051 324 K CA 1.494 57.795 56.287 0.023 0.000 0.960 324 K CB 0.016 32.526 32.500 0.017 0.000 0.743 324 K HN 0.456 nan 8.250 nan 0.000 0.458 325 K N 0.019 120.439 120.400 0.033 0.000 2.323 325 K HA 0.099 4.418 4.320 -0.002 0.000 0.197 325 K C 0.344 176.967 176.600 0.037 0.000 1.043 325 K CA 0.363 56.669 56.287 0.031 0.000 0.997 325 K CB 0.722 33.241 32.500 0.033 0.000 0.807 325 K HN 0.219 nan 8.250 nan 0.000 0.497 326 G N 1.055 109.891 108.800 0.061 0.000 2.785 326 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.686 326 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.686 326 G C -0.444 174.529 174.900 0.122 0.000 1.155 326 G CA -0.568 44.578 45.100 0.076 0.000 0.760 326 G HN 0.162 nan 8.290 nan 0.000 0.624 327 F N 1.753 121.700 119.950 -0.005 0.000 2.490 327 F HA 0.331 4.857 4.527 -0.001 0.000 0.280 327 F C 2.051 177.848 175.800 -0.006 0.000 1.030 327 F CA 1.756 59.753 58.000 -0.005 0.000 1.367 327 F CB -0.014 38.982 39.000 -0.005 0.000 1.131 327 F HN 0.940 nan 8.300 nan 0.000 0.632 328 T N -0.599 113.963 114.554 0.013 0.000 2.754 328 T HA 0.090 4.439 4.350 -0.002 0.000 0.286 328 T C -0.251 174.383 174.700 -0.110 0.000 0.997 328 T CA -0.653 61.395 62.100 -0.086 0.000 0.982 328 T CB 0.577 69.475 68.868 0.051 0.000 1.027 328 T HN 0.112 nan 8.240 nan 0.000 0.529 329 D N 1.599 121.940 120.400 -0.098 0.000 2.325 329 D HA 0.221 4.860 4.640 -0.002 0.000 0.251 329 D C -0.981 175.293 176.300 -0.043 0.000 1.196 329 D CA -2.420 51.534 54.000 -0.077 0.000 0.866 329 D CB 1.278 42.034 40.800 -0.073 0.000 1.101 329 D HN 0.280 nan 8.370 nan 0.000 0.476 330 P HA -0.124 nan 4.420 nan 0.000 0.225 330 P C 0.894 178.181 177.300 -0.022 0.000 1.148 330 P CA 0.631 63.718 63.100 -0.022 0.000 0.779 330 P CB 0.192 31.881 31.700 -0.019 0.000 0.780 331 S N -1.459 114.225 115.700 -0.027 0.000 2.558 331 S HA 0.066 4.535 4.470 -0.002 0.000 0.217 331 S C 0.848 175.434 174.600 -0.023 0.000 0.975 331 S CA -0.259 57.927 58.200 -0.024 0.000 0.912 331 S CB -0.838 62.347 63.200 -0.025 0.000 0.776 331 S HN -0.103 nan 8.310 nan 0.000 0.526 332 V N 2.831 122.730 119.914 -0.024 0.000 2.432 332 V HA 0.293 4.412 4.120 -0.002 0.000 0.271 332 V C 0.279 176.362 176.094 -0.018 0.000 1.046 332 V CA -0.613 61.675 62.300 -0.021 0.000 0.945 332 V CB 0.917 32.728 31.823 -0.021 0.000 0.992 332 V HN 0.492 nan 8.190 nan 0.000 0.471 333 E N 5.549 125.738 120.200 -0.019 0.000 2.289 333 E HA 0.484 4.833 4.350 -0.002 0.000 0.278 333 E C -0.424 176.164 176.600 -0.020 0.000 1.032 333 E CA -0.381 56.006 56.400 -0.021 0.000 0.854 333 E CB 0.904 30.590 29.700 -0.024 0.000 1.046 333 E HN 0.728 nan 8.360 nan 0.000 0.409 334 I N 0.000 120.557 120.570 -0.021 0.000 2.984 334 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 334 I CA 0.000 61.288 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