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 1v84_1_A DATA FIRST_RESID 83 DATA SEQUENCE LPTIHVVTPT YSRPVQKAEL TRMANTLLHV PNLHWLVVED APRRTPLTAR DATA SEQUENCE LLRDTGLNYT HLHVETPRNY KLXXXXXXXR IPRGTMQRNL ALRWLRETFP DATA SEQUENCE RNSSQPGVVY FADDDNTYSL ELFEEMRSTR RVSVWPVAFV GGLRYEAPRV DATA SEQUENCE NGAGKVVRWK TVFDPHRPFA IDMAGFAVNL RLILQRSQAY FKLRGVKGGY DATA SEQUENCE QESSLLRELV TLNDLEPKAA NCTKILVWHT RTEKPVLVNE GKKGFTDPSV DATA SEQUENCE EI 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 83 L HA 0.000 nan 4.340 nan 0.000 0.249 83 L C 0.000 176.870 176.870 -0.000 0.000 1.165 83 L CA 0.000 54.840 54.840 0.001 0.000 0.813 83 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 84 P HA 0.190 nan 4.420 nan 0.000 0.264 84 P C -0.588 176.700 177.300 -0.021 0.000 1.183 84 P CA 0.209 63.309 63.100 0.001 0.000 0.763 84 P CB 0.428 32.134 31.700 0.010 0.000 0.807 85 T N 3.825 118.354 114.554 -0.042 0.000 2.851 85 T HA 0.307 4.661 4.350 0.006 0.000 0.298 85 T C 0.553 175.135 174.700 -0.197 0.000 0.977 85 T CA -0.026 61.995 62.100 -0.130 0.000 1.126 85 T CB -0.019 68.739 68.868 -0.182 0.000 0.916 85 T HN 0.200 nan 8.240 nan 0.000 0.529 86 I N 4.252 124.719 120.570 -0.173 0.000 2.312 86 I HA 0.184 4.358 4.170 0.006 0.000 0.290 86 I C 0.346 176.383 176.117 -0.135 0.000 1.008 86 I CA -0.696 60.552 61.300 -0.086 0.000 1.226 86 I CB 0.574 38.581 38.000 0.011 0.000 1.371 86 I HN 0.524 nan 8.210 nan 0.000 0.468 87 H N 6.482 125.632 119.070 0.133 0.000 2.820 87 H HA 0.241 4.801 4.556 0.006 0.000 0.278 87 H C -0.489 174.891 175.328 0.087 0.000 1.142 87 H CA -0.377 55.766 56.048 0.159 0.000 1.346 87 H CB 1.128 31.004 29.762 0.190 0.000 1.438 87 H HN 0.219 nan 8.280 nan 0.000 0.473 88 V N 5.351 125.362 119.914 0.161 0.000 2.368 88 V HA 0.044 4.168 4.120 0.006 0.000 0.266 88 V C 0.543 176.740 176.094 0.172 0.000 1.045 88 V CA -0.602 61.798 62.300 0.166 0.000 0.899 88 V CB 1.215 33.111 31.823 0.121 0.000 1.006 88 V HN 0.406 nan 8.190 nan 0.000 0.470 89 V N 4.896 124.828 119.914 0.031 0.000 2.348 89 V HA 0.355 4.479 4.120 0.006 0.000 0.270 89 V C 0.433 176.606 176.094 0.132 0.000 1.037 89 V CA -0.027 62.308 62.300 0.058 0.000 0.872 89 V CB 1.282 33.114 31.823 0.014 0.000 1.002 89 V HN 0.940 nan 8.190 nan 0.000 0.464 90 T N 8.202 122.827 114.554 0.118 0.000 2.892 90 T HA 0.386 4.739 4.350 0.006 0.000 0.311 90 T C -2.681 172.046 174.700 0.045 0.000 1.033 90 T CA -1.077 61.102 62.100 0.132 0.000 0.991 90 T CB 1.816 70.851 68.868 0.279 0.000 0.981 90 T HN 0.441 nan 8.240 nan 0.000 0.457 91 P HA 0.427 nan 4.420 nan 0.000 0.279 91 P C -0.497 176.855 177.300 0.088 0.000 1.239 91 P CA -0.214 62.926 63.100 0.067 0.000 0.789 91 P CB 1.370 33.106 31.700 0.061 0.000 0.933 92 T N 2.150 116.759 114.554 0.092 0.000 2.868 92 T HA 0.673 5.027 4.350 0.006 0.000 0.306 92 T C -1.717 173.117 174.700 0.223 0.000 1.224 92 T CA -0.570 61.615 62.100 0.141 0.000 1.012 92 T CB 0.891 69.760 68.868 0.003 0.000 1.221 92 T HN 0.431 nan 8.240 nan 0.000 0.499 93 Y N -0.509 119.786 120.300 -0.008 0.000 2.588 93 Y HA 0.766 5.320 4.550 0.006 0.000 0.343 93 Y C -0.452 175.443 175.900 -0.009 0.000 1.065 93 Y CA -1.201 56.897 58.100 -0.004 0.000 1.038 93 Y CB 1.028 39.490 38.460 0.004 0.000 1.297 93 Y HN 0.436 nan 8.280 nan 0.000 0.467 94 S N 4.893 120.552 115.700 -0.068 0.000 2.488 94 S HA 0.482 4.956 4.470 0.006 0.000 0.278 94 S C -0.411 174.039 174.600 -0.250 0.000 1.259 94 S CA -0.606 57.502 58.200 -0.153 0.000 1.061 94 S CB -0.086 63.087 63.200 -0.045 0.000 0.910 94 S HN 0.739 nan 8.310 nan 0.000 0.491 95 R N 3.036 123.353 120.500 -0.306 0.000 2.709 95 R HA 0.296 4.639 4.340 0.006 0.000 0.270 95 R C -3.315 172.882 176.300 -0.171 0.000 1.038 95 R CA -1.538 54.417 56.100 -0.241 0.000 0.872 95 R CB -0.556 29.524 30.300 -0.366 0.000 1.259 95 R HN 0.249 nan 8.270 nan 0.000 0.473 96 P HA -0.228 nan 4.420 nan 0.000 0.219 96 P C 1.335 178.591 177.300 -0.074 0.000 1.161 96 P CA 2.523 65.582 63.100 -0.068 0.000 0.909 96 P CB 0.082 31.758 31.700 -0.041 0.000 0.793 97 V N -2.737 117.127 119.914 -0.083 0.000 3.573 97 V HA -0.054 4.070 4.120 0.006 0.000 0.270 97 V C 2.203 178.246 176.094 -0.084 0.000 1.221 97 V CA 0.928 63.187 62.300 -0.067 0.000 1.163 97 V CB -1.277 30.518 31.823 -0.046 0.000 0.847 97 V HN 0.120 nan 8.190 nan 0.000 0.468 98 Q N 1.518 121.238 119.800 -0.135 0.000 2.045 98 Q HA -0.317 4.027 4.340 0.006 0.000 0.206 98 Q C 2.373 178.328 176.000 -0.076 0.000 0.991 98 Q CA 2.663 58.383 55.803 -0.138 0.000 0.851 98 Q CB -0.214 28.407 28.738 -0.194 0.000 0.911 98 Q HN 0.728 nan 8.270 nan 0.000 0.418 99 K N -0.456 119.903 120.400 -0.068 0.000 2.063 99 K HA -0.193 4.131 4.320 0.006 0.000 0.208 99 K C 1.971 178.559 176.600 -0.020 0.000 1.048 99 K CA 1.274 57.533 56.287 -0.046 0.000 0.928 99 K CB -0.263 32.211 32.500 -0.045 0.000 0.713 99 K HN 0.327 nan 8.250 nan 0.000 0.442 100 A N 1.452 124.260 122.820 -0.020 0.000 1.877 100 A HA -0.183 4.141 4.320 0.006 0.000 0.216 100 A C 1.914 179.507 177.584 0.016 0.000 1.186 100 A CA 1.635 53.669 52.037 -0.004 0.000 0.620 100 A CB -0.463 18.531 19.000 -0.010 0.000 0.822 100 A HN 0.345 nan 8.150 nan 0.000 0.443 101 E N 0.156 120.366 120.200 0.016 0.000 2.051 101 E HA -0.163 4.191 4.350 0.006 0.000 0.192 101 E C 2.069 178.729 176.600 0.101 0.000 0.991 101 E CA 1.157 57.589 56.400 0.052 0.000 0.799 101 E CB -0.494 29.233 29.700 0.044 0.000 0.748 101 E HN 0.686 nan 8.360 nan 0.000 0.449 102 L N 0.685 121.964 121.223 0.093 0.000 2.141 102 L HA -0.117 4.226 4.340 0.006 0.000 0.209 102 L C 2.510 179.481 176.870 0.167 0.000 1.094 102 L CA 1.093 56.042 54.840 0.181 0.000 0.763 102 L CB -0.558 41.547 42.059 0.076 0.000 0.908 102 L HN 0.107 nan 8.230 nan 0.000 0.437 103 T N 0.078 114.678 114.554 0.077 0.000 2.701 103 T HA -0.168 4.185 4.350 0.006 0.000 0.263 103 T C 1.884 176.605 174.700 0.036 0.000 1.040 103 T CA 1.601 63.728 62.100 0.045 0.000 1.147 103 T CB -0.174 68.704 68.868 0.017 0.000 0.865 103 T HN 0.454 nan 8.240 nan 0.000 0.426 104 R N 0.837 121.363 120.500 0.043 0.000 2.189 104 R HA 0.176 4.520 4.340 0.006 0.000 0.218 104 R C 2.409 178.738 176.300 0.049 0.000 1.074 104 R CA 1.026 57.149 56.100 0.039 0.000 0.991 104 R CB -0.517 29.807 30.300 0.040 0.000 0.883 104 R HN 0.356 nan 8.270 nan 0.000 0.457 105 M N 1.118 120.760 119.600 0.071 0.000 2.156 105 M HA 0.050 4.534 4.480 0.006 0.000 0.264 105 M C 2.279 178.474 176.300 -0.174 0.000 1.067 105 M CA 1.689 57.013 55.300 0.040 0.000 1.131 105 M CB -0.034 32.653 32.600 0.146 0.000 1.368 105 M HN 0.316 nan 8.290 nan 0.000 0.416 106 A N 0.770 123.503 122.820 -0.144 0.000 1.933 106 A HA -0.206 4.117 4.320 0.006 0.000 0.218 106 A C 1.703 179.168 177.584 -0.199 0.000 1.175 106 A CA 2.198 54.091 52.037 -0.241 0.000 0.628 106 A CB -1.331 17.669 19.000 -0.000 0.000 0.814 106 A HN 0.760 nan 8.150 nan 0.000 0.444 107 N N -1.031 117.604 118.700 -0.108 0.000 2.272 107 N HA -0.115 4.629 4.740 0.006 0.000 0.185 107 N C 1.513 176.961 175.510 -0.104 0.000 1.014 107 N CA 1.559 54.546 53.050 -0.106 0.000 0.870 107 N CB -0.128 38.340 38.487 -0.033 0.000 0.975 107 N HN 0.482 nan 8.380 nan 0.000 0.433 108 T N 0.888 115.411 114.554 -0.052 0.000 2.814 108 T HA 0.021 4.375 4.350 0.006 0.000 0.254 108 T C 1.762 176.392 174.700 -0.117 0.000 1.037 108 T CA 0.399 62.526 62.100 0.045 0.000 1.143 108 T CB -0.084 68.859 68.868 0.125 0.000 0.866 108 T HN -0.004 nan 8.240 nan 0.000 0.431 109 L N 1.257 122.279 121.223 -0.334 0.000 2.127 109 L HA 0.033 4.377 4.340 0.006 0.000 0.211 109 L C 2.224 178.860 176.870 -0.390 0.000 1.089 109 L CA 1.250 55.770 54.840 -0.533 0.000 0.757 109 L CB -1.099 40.481 42.059 -0.797 0.000 0.899 109 L HN 0.265 nan 8.230 nan 0.000 0.434 110 L N -1.629 119.395 121.223 -0.332 0.000 2.261 110 L HA -0.265 4.079 4.340 0.006 0.000 0.216 110 L C 2.194 178.894 176.870 -0.284 0.000 1.114 110 L CA 1.043 55.705 54.840 -0.296 0.000 0.777 110 L CB -0.506 41.364 42.059 -0.315 0.000 0.910 110 L HN 0.411 nan 8.230 nan 0.000 0.440 111 H N -2.001 116.981 119.070 -0.147 0.000 2.529 111 H HA 0.067 4.627 4.556 0.006 0.000 0.277 111 H C 0.385 175.633 175.328 -0.134 0.000 0.999 111 H CA -0.245 55.737 56.048 -0.110 0.000 1.256 111 H CB 0.294 30.010 29.762 -0.077 0.000 1.402 111 H HN 0.013 nan 8.280 nan 0.000 0.566 112 V N 4.785 124.625 119.914 -0.122 0.000 2.408 112 V HA 0.129 4.253 4.120 0.006 0.000 0.267 112 V C -1.801 174.206 176.094 -0.145 0.000 1.047 112 V CA -1.738 60.450 62.300 -0.187 0.000 0.937 112 V CB 0.919 32.463 31.823 -0.465 0.000 0.999 112 V HN 0.147 nan 8.190 nan 0.000 0.472 113 P HA 0.205 nan 4.420 nan 0.000 0.274 113 P C -0.207 177.055 177.300 -0.063 0.000 1.231 113 P CA -0.317 62.748 63.100 -0.057 0.000 0.790 113 P CB 0.339 32.020 31.700 -0.031 0.000 0.951 114 N N -1.025 117.650 118.700 -0.043 0.000 2.688 114 N HA -0.203 4.541 4.740 0.006 0.000 0.258 114 N C -0.656 174.815 175.510 -0.065 0.000 1.016 114 N CA 0.738 53.765 53.050 -0.038 0.000 0.747 114 N CB -1.698 36.771 38.487 -0.031 0.000 0.895 114 N HN 0.473 nan 8.380 nan 0.000 0.543 115 L N 0.702 121.886 121.223 -0.065 0.000 2.356 115 L HA 0.521 4.865 4.340 0.006 0.000 0.277 115 L C -0.399 176.491 176.870 0.033 0.000 0.996 115 L CA -1.054 53.734 54.840 -0.088 0.000 0.822 115 L CB 1.154 43.087 42.059 -0.209 0.000 1.256 115 L HN 0.290 nan 8.230 nan 0.000 0.413 116 H N 4.585 123.620 119.070 -0.058 0.000 2.595 116 H HA 0.269 4.829 4.556 0.006 0.000 0.313 116 H C -1.675 173.778 175.328 0.209 0.000 1.023 116 H CA -0.449 55.647 56.048 0.080 0.000 1.218 116 H CB 0.730 30.546 29.762 0.089 0.000 1.403 116 H HN 0.621 nan 8.280 nan 0.000 0.477 117 W N 7.154 128.307 121.300 -0.244 0.000 2.342 117 W HA 0.281 4.944 4.660 0.006 0.000 0.310 117 W C -1.235 175.066 176.519 -0.365 0.000 1.128 117 W CA -1.298 55.902 57.345 -0.241 0.000 1.322 117 W CB 0.225 29.620 29.460 -0.109 0.000 1.251 117 W HN 0.538 nan 8.180 nan 0.000 0.439 118 L N 7.830 128.944 121.223 -0.180 0.000 2.315 118 L HA 0.290 4.634 4.340 0.006 0.000 0.278 118 L C -0.516 176.174 176.870 -0.301 0.000 1.088 118 L CA -0.361 54.292 54.840 -0.312 0.000 0.899 118 L CB 0.399 42.336 42.059 -0.204 0.000 1.277 118 L HN 0.070 nan 8.230 nan 0.000 0.431 119 V N 5.338 124.979 119.914 -0.454 0.000 2.406 119 V HA 0.326 4.449 4.120 0.006 0.000 0.272 119 V C -0.046 175.927 176.094 -0.202 0.000 1.043 119 V CA -0.556 61.443 62.300 -0.502 0.000 0.915 119 V CB 1.474 32.795 31.823 -0.837 0.000 0.988 119 V HN 0.325 nan 8.190 nan 0.000 0.466 120 V N 5.146 124.998 119.914 -0.104 0.000 2.326 120 V HA 0.328 4.452 4.120 0.006 0.000 0.281 120 V C 0.229 176.351 176.094 0.047 0.000 1.015 120 V CA -0.724 61.580 62.300 0.006 0.000 0.823 120 V CB 1.118 32.960 31.823 0.031 0.000 1.009 120 V HN 0.873 nan 8.190 nan 0.000 0.436 121 E N 2.673 122.940 120.200 0.110 0.000 2.338 121 E HA 0.102 4.456 4.350 0.006 0.000 0.272 121 E C -0.425 176.251 176.600 0.127 0.000 1.029 121 E CA -0.296 56.175 56.400 0.118 0.000 0.872 121 E CB 1.094 30.891 29.700 0.161 0.000 1.015 121 E HN 0.594 nan 8.360 nan 0.000 0.417 122 D N 2.672 123.143 120.400 0.118 0.000 2.558 122 D HA 0.322 4.966 4.640 0.006 0.000 0.221 122 D C -1.313 175.046 176.300 0.097 0.000 1.143 122 D CA -0.105 53.955 54.000 0.100 0.000 1.010 122 D CB -0.240 40.613 40.800 0.088 0.000 1.068 122 D HN 0.467 nan 8.370 nan 0.000 0.511 123 A N 3.483 126.360 122.820 0.095 0.000 2.601 123 A HA 0.526 4.850 4.320 0.006 0.000 0.291 123 A C -2.362 175.261 177.584 0.065 0.000 1.075 123 A CA -0.916 51.154 52.037 0.056 0.000 0.671 123 A CB 1.488 20.502 19.000 0.023 0.000 1.277 123 A HN 0.157 nan 8.150 nan 0.000 0.417 124 P HA 0.003 nan 4.420 nan 0.000 0.223 124 P C 0.089 177.325 177.300 -0.106 0.000 1.151 124 P CA 1.017 64.128 63.100 0.018 0.000 0.787 124 P CB 0.292 31.986 31.700 -0.010 0.000 0.788 125 R N -0.905 119.394 120.500 -0.335 0.000 2.716 125 R HA 0.329 4.673 4.340 0.006 0.000 0.271 125 R C -0.114 175.819 176.300 -0.613 0.000 1.028 125 R CA -0.934 54.728 56.100 -0.731 0.000 0.883 125 R CB 1.193 31.292 30.300 -0.336 0.000 1.250 125 R HN -0.024 nan 8.270 nan 0.000 0.465 126 R N 0.819 120.920 120.500 -0.665 0.000 2.484 126 R HA 0.088 4.432 4.340 0.006 0.000 0.293 126 R C 0.420 176.642 176.300 -0.129 0.000 1.023 126 R CA 0.361 56.245 56.100 -0.360 0.000 1.037 126 R CB 0.087 30.073 30.300 -0.522 0.000 0.951 126 R HN 0.611 nan 8.270 nan 0.000 0.418 127 T N 0.431 114.989 114.554 0.007 0.000 2.889 127 T HA 0.198 4.552 4.350 0.006 0.000 0.291 127 T C -1.811 172.906 174.700 0.028 0.000 0.995 127 T CA -2.005 60.094 62.100 -0.001 0.000 1.092 127 T CB 1.635 70.498 68.868 -0.007 0.000 0.954 127 T HN 0.246 nan 8.240 nan 0.000 0.506 128 P HA -0.037 nan 4.420 nan 0.000 0.216 128 P C 1.757 179.047 177.300 -0.016 0.000 1.150 128 P CA 0.419 63.517 63.100 -0.002 0.000 0.837 128 P CB 0.020 31.712 31.700 -0.013 0.000 0.786 129 L N -1.029 120.175 121.223 -0.031 0.000 1.989 129 L HA -0.189 4.154 4.340 0.006 0.000 0.211 129 L C 1.980 178.796 176.870 -0.090 0.000 1.071 129 L CA 2.107 56.915 54.840 -0.054 0.000 0.749 129 L CB -1.113 40.911 42.059 -0.057 0.000 0.890 129 L HN -0.005 nan 8.230 nan 0.000 0.431 130 T N -0.020 114.469 114.554 -0.109 0.000 2.777 130 T HA -0.091 4.263 4.350 0.006 0.000 0.266 130 T C 1.891 176.407 174.700 -0.306 0.000 1.040 130 T CA 1.131 63.086 62.100 -0.242 0.000 1.141 130 T CB -0.349 68.338 68.868 -0.300 0.000 0.868 130 T HN 0.562 nan 8.240 nan 0.000 0.444 131 A N 1.619 124.383 122.820 -0.093 0.000 1.877 131 A HA -0.121 4.203 4.320 0.006 0.000 0.216 131 A C 2.306 179.844 177.584 -0.078 0.000 1.186 131 A CA 1.820 53.858 52.037 0.001 0.000 0.620 131 A CB -0.567 18.522 19.000 0.149 0.000 0.822 131 A HN 0.381 nan 8.150 nan 0.000 0.443 132 R N -0.768 119.695 120.500 -0.062 0.000 2.075 132 R HA -0.042 4.302 4.340 0.006 0.000 0.232 132 R C 2.190 178.434 176.300 -0.093 0.000 1.126 132 R CA 1.464 57.531 56.100 -0.054 0.000 0.963 132 R CB -0.392 29.886 30.300 -0.036 0.000 0.858 132 R HN 0.579 nan 8.270 nan 0.000 0.435 133 L N 0.638 121.783 121.223 -0.130 0.000 2.017 133 L HA -0.177 4.166 4.340 0.006 0.000 0.208 133 L C 1.989 178.745 176.870 -0.190 0.000 1.073 133 L CA 1.432 56.193 54.840 -0.132 0.000 0.745 133 L CB -0.185 41.796 42.059 -0.130 0.000 0.894 133 L HN 0.270 nan 8.230 nan 0.000 0.432 134 L N -0.329 120.670 121.223 -0.373 0.000 2.046 134 L HA -0.213 4.130 4.340 0.006 0.000 0.208 134 L C 2.893 179.459 176.870 -0.507 0.000 1.077 134 L CA 1.273 55.725 54.840 -0.648 0.000 0.747 134 L CB -0.721 40.553 42.059 -1.308 0.000 0.896 134 L HN 0.364 nan 8.230 nan 0.000 0.432 135 R N 0.381 120.721 120.500 -0.267 0.000 2.092 135 R HA -0.158 4.186 4.340 0.006 0.000 0.231 135 R C 1.413 177.735 176.300 0.036 0.000 1.119 135 R CA 1.697 57.818 56.100 0.035 0.000 0.970 135 R CB -0.232 30.117 30.300 0.082 0.000 0.864 135 R HN 0.352 nan 8.270 nan 0.000 0.440 136 D N -0.085 120.304 120.400 -0.018 0.000 2.277 136 D HA -0.081 4.563 4.640 0.006 0.000 0.208 136 D C 1.781 178.082 176.300 0.002 0.000 0.962 136 D CA 1.632 55.630 54.000 -0.003 0.000 0.865 136 D CB -0.051 40.740 40.800 -0.016 0.000 0.939 136 D HN 0.450 nan 8.370 nan 0.000 0.510 137 T N -2.424 112.128 114.554 -0.003 0.000 2.821 137 T HA 0.040 4.394 4.350 0.006 0.000 0.267 137 T C 1.870 176.587 174.700 0.028 0.000 1.046 137 T CA 1.529 63.636 62.100 0.011 0.000 1.139 137 T CB -0.191 68.700 68.868 0.038 0.000 0.871 137 T HN 0.213 nan 8.240 nan 0.000 0.454 138 G N 0.961 109.804 108.800 0.072 0.000 2.176 138 G HA2 -0.187 3.777 3.960 0.006 0.000 0.253 138 G HA3 -0.187 3.777 3.960 0.006 0.000 0.253 138 G C -0.047 174.915 174.900 0.104 0.000 0.979 138 G CA 0.147 45.296 45.100 0.081 0.000 0.641 138 G HN 0.659 nan 8.290 nan 0.000 0.530 139 L N 0.527 121.840 121.223 0.149 0.000 2.439 139 L HA 0.327 4.671 4.340 0.006 0.000 0.261 139 L C 1.096 178.141 176.870 0.292 0.000 1.153 139 L CA -0.610 54.333 54.840 0.171 0.000 0.808 139 L CB 0.821 42.987 42.059 0.178 0.000 1.126 139 L HN 0.342 nan 8.230 nan 0.000 0.460 140 N N 1.000 119.834 118.700 0.223 0.000 2.430 140 N HA 0.229 4.973 4.740 0.006 0.000 0.265 140 N C -1.430 174.301 175.510 0.368 0.000 1.100 140 N CA -0.383 52.801 53.050 0.223 0.000 0.961 140 N CB 0.517 39.112 38.487 0.180 0.000 1.075 140 N HN 0.470 nan 8.380 nan 0.000 0.478 141 Y N 0.113 120.550 120.300 0.228 0.000 2.655 141 Y HA 0.548 5.101 4.550 0.006 0.000 0.336 141 Y C -1.513 174.478 175.900 0.151 0.000 1.154 141 Y CA -0.983 57.204 58.100 0.145 0.000 1.055 141 Y CB 1.318 39.811 38.460 0.054 0.000 1.295 141 Y HN 0.125 nan 8.280 nan 0.000 0.465 142 T N 1.556 116.185 114.554 0.126 0.000 2.949 142 T HA 0.207 4.561 4.350 0.006 0.000 0.300 142 T C -1.829 172.902 174.700 0.052 0.000 0.988 142 T CA -0.536 61.563 62.100 -0.002 0.000 0.993 142 T CB 0.151 68.859 68.868 -0.267 0.000 0.984 142 T HN 0.843 nan 8.240 nan 0.000 0.442 143 H N 4.923 124.034 119.070 0.069 0.000 2.690 143 H HA 0.601 5.161 4.556 0.006 0.000 0.289 143 H C -0.650 174.661 175.328 -0.028 0.000 1.089 143 H CA -0.686 55.371 56.048 0.016 0.000 1.299 143 H CB 0.376 30.204 29.762 0.111 0.000 1.405 143 H HN 0.404 nan 8.280 nan 0.000 0.463 144 L N 4.070 125.349 121.223 0.094 0.000 2.298 144 L HA 0.466 4.809 4.340 0.006 0.000 0.268 144 L C -0.741 176.183 176.870 0.090 0.000 1.010 144 L CA -1.136 53.691 54.840 -0.021 0.000 0.812 144 L CB 1.940 43.920 42.059 -0.131 0.000 1.331 144 L HN 0.808 nan 8.230 nan 0.000 0.450 145 H N -1.415 117.642 119.070 -0.022 0.000 3.112 145 H HA 0.715 5.274 4.556 0.006 0.000 0.347 145 H C -1.851 173.483 175.328 0.010 0.000 1.188 145 H CA -0.900 55.146 56.048 -0.004 0.000 1.240 145 H CB 1.570 31.308 29.762 -0.040 0.000 1.920 145 H HN 0.378 nan 8.280 nan 0.000 0.535 146 V N 1.953 121.913 119.914 0.076 0.000 2.789 146 V HA 0.284 4.407 4.120 0.006 0.000 0.300 146 V C -1.012 175.131 176.094 0.080 0.000 1.184 146 V CA -0.509 61.816 62.300 0.042 0.000 0.930 146 V CB 1.743 33.569 31.823 0.006 0.000 1.041 146 V HN 1.028 nan 8.190 nan 0.000 0.430 147 E N 3.570 123.812 120.200 0.070 0.000 2.259 147 E HA 0.373 4.727 4.350 0.006 0.000 0.281 147 E C -0.527 176.062 176.600 -0.019 0.000 1.027 147 E CA -0.374 56.045 56.400 0.032 0.000 0.838 147 E CB 1.205 30.916 29.700 0.018 0.000 1.066 147 E HN 0.755 nan 8.360 nan 0.000 0.401 148 T N 7.030 121.571 114.554 -0.021 0.000 2.737 148 T HA 0.181 4.535 4.350 0.006 0.000 0.296 148 T C -2.364 172.242 174.700 -0.157 0.000 0.922 148 T CA -1.152 60.921 62.100 -0.045 0.000 1.079 148 T CB 0.790 69.664 68.868 0.011 0.000 0.892 148 T HN 0.391 nan 8.240 nan 0.000 0.514 149 P HA -0.008 nan 4.420 nan 0.000 0.259 149 P C 0.731 177.856 177.300 -0.291 0.000 1.163 149 P CA 0.155 62.947 63.100 -0.514 0.000 0.760 149 P CB 0.486 31.451 31.700 -1.225 0.000 0.762 150 R N 3.117 123.522 120.500 -0.159 0.000 2.119 150 R HA -0.279 4.065 4.340 0.006 0.000 0.246 150 R C 1.941 178.222 176.300 -0.032 0.000 1.146 150 R CA 2.123 58.183 56.100 -0.068 0.000 0.962 150 R CB -0.734 29.539 30.300 -0.046 0.000 0.863 150 R HN 0.537 nan 8.270 nan 0.000 0.442 151 N N 0.380 119.050 118.700 -0.050 0.000 2.094 151 N HA -0.209 4.535 4.740 0.006 0.000 0.191 151 N C 1.494 177.122 175.510 0.197 0.000 1.023 151 N CA 1.515 54.599 53.050 0.056 0.000 0.857 151 N CB -0.180 38.350 38.487 0.072 0.000 1.013 151 N HN 0.390 nan 8.380 nan 0.000 0.426 152 Y N -0.100 120.196 120.300 -0.007 0.000 2.274 152 Y HA -0.095 4.459 4.550 0.006 0.000 0.290 152 Y C 1.897 177.786 175.900 -0.018 0.000 1.145 152 Y CA 0.530 58.623 58.100 -0.011 0.000 1.203 152 Y CB 0.026 38.478 38.460 -0.012 0.000 0.984 152 Y HN 0.120 nan 8.280 nan 0.000 0.533 153 K N 0.379 120.859 120.400 0.134 0.000 2.432 153 K HA 0.039 4.363 4.320 0.006 0.000 0.196 153 K C 0.516 177.139 176.600 0.040 0.000 1.038 153 K CA 0.225 56.546 56.287 0.056 0.000 0.986 153 K CB 0.100 32.610 32.500 0.015 0.000 0.782 153 K HN 0.234 nan 8.250 nan 0.000 0.485 163 I N 3.531 124.083 120.570 -0.029 0.000 2.420 163 I HA 0.424 4.598 4.170 0.006 0.000 0.282 163 I C -2.363 173.740 176.117 -0.023 0.000 1.019 163 I CA -3.098 58.185 61.300 -0.030 0.000 1.130 163 I CB 1.264 39.245 38.000 -0.032 0.000 1.262 163 I HN 0.409 nan 8.210 nan 0.000 0.454 164 P HA 0.064 nan 4.420 nan 0.000 0.264 164 P C 0.028 177.291 177.300 -0.062 0.000 1.179 164 P CA -0.124 62.949 63.100 -0.044 0.000 0.763 164 P CB 0.459 32.126 31.700 -0.055 0.000 0.806 165 R N 2.333 122.791 120.500 -0.070 0.000 2.570 165 R HA 0.217 4.561 4.340 0.006 0.000 0.277 165 R C 1.456 177.698 176.300 -0.097 0.000 1.039 165 R CA 0.861 56.904 56.100 -0.094 0.000 1.065 165 R CB -0.796 29.442 30.300 -0.104 0.000 0.964 165 R HN 0.917 nan 8.270 nan 0.000 0.428 166 G N 2.215 110.962 108.800 -0.088 0.000 2.168 166 G HA2 -0.353 3.611 3.960 0.006 0.000 0.263 166 G HA3 -0.353 3.611 3.960 0.006 0.000 0.263 166 G C 1.038 175.888 174.900 -0.083 0.000 0.977 166 G CA 0.896 45.957 45.100 -0.065 0.000 0.659 166 G HN 0.587 nan 8.290 nan 0.000 0.533 167 T N 0.810 115.309 114.554 -0.093 0.000 2.652 167 T HA -0.121 4.233 4.350 0.006 0.000 0.267 167 T C 2.533 177.241 174.700 0.014 0.000 1.039 167 T CA 1.817 63.860 62.100 -0.095 0.000 1.153 167 T CB -0.222 68.622 68.868 -0.039 0.000 0.863 167 T HN 0.435 nan 8.240 nan 0.000 0.428 168 M N 0.549 120.179 119.600 0.051 0.000 2.213 168 M HA -0.138 4.346 4.480 0.006 0.000 0.263 168 M C 2.503 178.860 176.300 0.094 0.000 1.062 168 M CA 1.432 56.783 55.300 0.086 0.000 1.105 168 M CB -0.379 32.277 32.600 0.092 0.000 1.385 168 M HN 0.159 nan 8.290 nan 0.000 0.417 169 Q N 0.052 119.895 119.800 0.072 0.000 2.079 169 Q HA -0.063 4.280 4.340 0.006 0.000 0.200 169 Q C 1.965 178.053 176.000 0.146 0.000 0.974 169 Q CA 1.422 57.278 55.803 0.089 0.000 0.840 169 Q CB -0.264 28.513 28.738 0.066 0.000 0.898 169 Q HN 0.438 nan 8.270 nan 0.000 0.430 170 R N 0.116 120.698 120.500 0.136 0.000 2.075 170 R HA -0.042 4.302 4.340 0.006 0.000 0.232 170 R C 1.888 178.434 176.300 0.411 0.000 1.126 170 R CA 1.427 57.686 56.100 0.266 0.000 0.963 170 R CB -0.392 29.881 30.300 -0.044 0.000 0.858 170 R HN 0.415 nan 8.270 nan 0.000 0.435 171 N N 0.633 119.550 118.700 0.362 0.000 2.166 171 N HA -0.155 4.589 4.740 0.006 0.000 0.186 171 N C 1.747 177.494 175.510 0.394 0.000 1.019 171 N CA 0.467 53.794 53.050 0.462 0.000 0.856 171 N CB -0.030 38.660 38.487 0.339 0.000 0.993 171 N HN 0.038 nan 8.380 nan 0.000 0.426 172 L N 1.112 122.494 121.223 0.265 0.000 2.083 172 L HA -0.057 4.286 4.340 0.006 0.000 0.209 172 L C 2.170 179.221 176.870 0.302 0.000 1.083 172 L CA 1.233 56.208 54.840 0.226 0.000 0.752 172 L CB -0.426 41.712 42.059 0.132 0.000 0.899 172 L HN 0.066 nan 8.230 nan 0.000 0.433 173 A N -0.753 122.253 122.820 0.310 0.000 1.930 173 A HA -0.133 4.191 4.320 0.006 0.000 0.217 173 A C 2.243 180.083 177.584 0.427 0.000 1.175 173 A CA 1.719 53.956 52.037 0.333 0.000 0.627 173 A CB -0.780 18.390 19.000 0.283 0.000 0.815 173 A HN 0.468 nan 8.150 nan 0.000 0.443 174 L N -1.141 120.348 121.223 0.443 0.000 2.046 174 L HA -0.174 4.170 4.340 0.006 0.000 0.208 174 L C 2.812 179.889 176.870 0.346 0.000 1.077 174 L CA 1.786 56.843 54.840 0.361 0.000 0.747 174 L CB -0.394 41.832 42.059 0.279 0.000 0.896 174 L HN 0.456 nan 8.230 nan 0.000 0.432 175 R N -0.711 120.070 120.500 0.469 0.000 2.092 175 R HA -0.243 4.100 4.340 0.006 0.000 0.231 175 R C 2.240 178.721 176.300 0.301 0.000 1.119 175 R CA 1.740 58.080 56.100 0.400 0.000 0.970 175 R CB -0.412 30.095 30.300 0.345 0.000 0.864 175 R HN 0.401 nan 8.270 nan 0.000 0.440 176 W N 0.974 122.374 121.300 0.166 0.000 2.358 176 W HA -0.149 4.515 4.660 0.006 0.000 0.303 176 W C 1.498 178.103 176.519 0.143 0.000 1.208 176 W CA 1.350 58.772 57.345 0.129 0.000 1.274 176 W CB -0.200 29.338 29.460 0.131 0.000 1.138 176 W HN 0.048 nan 8.180 nan 0.000 0.515 177 L N 0.295 121.779 121.223 0.435 0.000 2.046 177 L HA -0.188 4.156 4.340 0.006 0.000 0.208 177 L C 2.573 179.529 176.870 0.143 0.000 1.077 177 L CA 1.594 56.625 54.840 0.319 0.000 0.747 177 L CB -0.761 41.469 42.059 0.285 0.000 0.896 177 L HN -0.086 nan 8.230 nan 0.000 0.432 178 R N -0.290 120.273 120.500 0.105 0.000 2.189 178 R HA -0.097 4.247 4.340 0.006 0.000 0.218 178 R C 1.809 178.103 176.300 -0.010 0.000 1.074 178 R CA 0.823 56.958 56.100 0.058 0.000 0.991 178 R CB -0.046 30.298 30.300 0.075 0.000 0.883 178 R HN 0.434 nan 8.270 nan 0.000 0.457 179 E N -0.900 119.251 120.200 -0.083 0.000 2.447 179 E HA 0.010 4.364 4.350 0.006 0.000 0.195 179 E C 0.921 177.331 176.600 -0.318 0.000 1.028 179 E CA 0.661 56.968 56.400 -0.156 0.000 0.876 179 E CB 0.619 30.241 29.700 -0.129 0.000 0.885 179 E HN 0.208 nan 8.360 nan 0.000 0.500 180 T N -0.015 114.245 114.554 -0.490 0.000 3.042 180 T HA 0.117 4.470 4.350 0.006 0.000 0.245 180 T C 0.093 174.402 174.700 -0.652 0.000 1.029 180 T CA 0.308 61.956 62.100 -0.755 0.000 1.120 180 T CB 0.172 68.186 68.868 -1.424 0.000 0.917 180 T HN -0.077 nan 8.240 nan 0.000 0.467 181 F N 3.305 123.103 119.950 -0.254 0.000 2.427 181 F HA 0.408 4.939 4.527 0.007 0.000 0.346 181 F C -2.157 173.583 175.800 -0.101 0.000 1.120 181 F CA -2.878 55.033 58.000 -0.148 0.000 1.033 181 F CB 0.948 39.877 39.000 -0.120 0.000 1.126 181 F HN -0.120 nan 8.300 nan 0.000 0.462 182 P HA 0.064 nan 4.420 nan 0.000 0.268 182 P C 0.601 177.936 177.300 0.059 0.000 1.205 182 P CA -0.264 62.860 63.100 0.040 0.000 0.771 182 P CB 1.069 32.781 31.700 0.020 0.000 0.858 183 R N 2.581 123.101 120.500 0.033 0.000 2.139 183 R HA -0.151 4.192 4.340 0.006 0.000 0.243 183 R C -0.225 176.089 176.300 0.025 0.000 1.145 183 R CA 1.476 57.591 56.100 0.026 0.000 0.976 183 R CB -0.118 30.191 30.300 0.016 0.000 0.866 183 R HN 0.561 nan 8.270 nan 0.000 0.449 184 N N -1.262 117.453 118.700 0.026 0.000 2.448 184 N HA 0.160 4.903 4.740 0.006 0.000 0.279 184 N C -1.028 174.501 175.510 0.031 0.000 1.025 184 N CA -0.417 52.647 53.050 0.024 0.000 0.898 184 N CB 2.183 40.680 38.487 0.016 0.000 1.303 184 N HN -0.043 nan 8.380 nan 0.000 0.495 185 S N 0.557 116.280 115.700 0.037 0.000 2.423 185 S HA 0.053 4.527 4.470 0.006 0.000 0.243 185 S C -0.603 174.022 174.600 0.043 0.000 0.939 185 S CA -0.013 58.215 58.200 0.046 0.000 1.552 185 S CB -0.246 62.999 63.200 0.074 0.000 1.245 185 S HN 0.388 nan 8.310 nan 0.000 0.635 186 S N 1.190 116.910 115.700 0.033 0.000 3.706 186 S HA -0.194 4.280 4.470 0.006 0.000 0.363 186 S C -0.361 174.258 174.600 0.032 0.000 0.999 186 S CA 1.134 59.350 58.200 0.026 0.000 1.143 186 S CB -1.320 61.894 63.200 0.023 0.000 0.902 186 S HN 0.821 nan 8.310 nan 0.000 0.476 187 Q N 1.466 121.288 119.800 0.035 0.000 2.390 187 Q HA 0.461 4.805 4.340 0.006 0.000 0.249 187 Q C -2.605 173.398 176.000 0.004 0.000 0.996 187 Q CA -1.823 54.006 55.803 0.043 0.000 0.899 187 Q CB 0.586 29.381 28.738 0.095 0.000 1.216 187 Q HN 0.165 nan 8.270 nan 0.000 0.465 188 P HA 0.273 nan 4.420 nan 0.000 0.262 188 P C -0.704 176.604 177.300 0.013 0.000 1.199 188 P CA 0.190 63.298 63.100 0.013 0.000 0.763 188 P CB 0.793 32.504 31.700 0.019 0.000 0.790 189 G N 0.906 109.714 108.800 0.013 0.000 2.646 189 G HA2 0.567 4.531 3.960 0.006 0.000 0.291 189 G HA3 0.567 4.531 3.960 0.006 0.000 0.291 189 G C -1.927 173.023 174.900 0.083 0.000 1.445 189 G CA -0.453 44.681 45.100 0.057 0.000 0.814 189 G HN 0.356 nan 8.290 nan 0.000 0.495 190 V N -0.275 119.725 119.914 0.142 0.000 2.925 190 V HA 0.679 4.803 4.120 0.006 0.000 0.311 190 V C -0.509 175.700 176.094 0.191 0.000 1.104 190 V CA -0.753 61.629 62.300 0.137 0.000 0.954 190 V CB 2.099 33.988 31.823 0.110 0.000 1.022 190 V HN 0.724 nan 8.190 nan 0.000 0.427 191 V N 3.700 123.700 119.914 0.144 0.000 2.459 191 V HA 0.524 4.647 4.120 0.006 0.000 0.295 191 V C -1.275 174.839 176.094 0.034 0.000 1.029 191 V CA -0.691 61.647 62.300 0.062 0.000 0.874 191 V CB 1.590 33.386 31.823 -0.044 0.000 0.985 191 V HN 0.774 nan 8.190 nan 0.000 0.438 192 Y N 5.002 125.177 120.300 -0.208 0.000 2.373 192 Y HA 0.650 5.203 4.550 0.006 0.000 0.336 192 Y C -1.129 174.590 175.900 -0.302 0.000 0.979 192 Y CA -1.974 56.018 58.100 -0.179 0.000 1.080 192 Y CB 1.686 40.163 38.460 0.027 0.000 1.190 192 Y HN 0.543 nan 8.280 nan 0.000 0.446 193 F N 5.548 125.264 119.950 -0.390 0.000 2.368 193 F HA 0.617 5.147 4.527 0.006 0.000 0.362 193 F C 0.334 175.770 175.800 -0.607 0.000 1.137 193 F CA -0.436 57.365 58.000 -0.333 0.000 1.161 193 F CB 0.707 39.610 39.000 -0.161 0.000 1.265 193 F HN 0.640 nan 8.300 nan 0.000 0.530 194 A N 3.379 126.010 122.820 -0.314 0.000 2.277 194 A HA 0.482 4.806 4.320 0.006 0.000 0.318 194 A C -0.476 177.200 177.584 0.153 0.000 1.339 194 A CA -0.890 51.045 52.037 -0.169 0.000 0.875 194 A CB 0.128 18.934 19.000 -0.323 0.000 1.158 194 A HN 0.500 nan 8.150 nan 0.000 0.514 195 D N 1.706 122.234 120.400 0.214 0.000 2.382 195 D HA 0.091 4.735 4.640 0.006 0.000 0.240 195 D C 0.822 177.288 176.300 0.278 0.000 1.146 195 D CA 0.256 54.372 54.000 0.194 0.000 0.897 195 D CB 0.929 41.796 40.800 0.111 0.000 1.197 195 D HN 0.675 nan 8.370 nan 0.000 0.432 196 D N -0.031 120.505 120.400 0.226 0.000 2.378 196 D HA -0.149 4.495 4.640 0.006 0.000 0.227 196 D C 0.528 176.944 176.300 0.192 0.000 1.012 196 D CA 0.463 54.610 54.000 0.245 0.000 0.905 196 D CB 0.008 40.925 40.800 0.195 0.000 0.895 196 D HN 0.401 nan 8.370 nan 0.000 0.532 197 D N -0.949 119.530 120.400 0.130 0.000 2.441 197 D HA 0.000 4.644 4.640 0.006 0.000 0.210 197 D C 0.052 176.355 176.300 0.003 0.000 1.102 197 D CA -0.431 53.606 54.000 0.061 0.000 0.840 197 D CB -0.914 39.902 40.800 0.027 0.000 0.990 197 D HN 0.109 nan 8.370 nan 0.000 0.505 198 N N -0.010 118.670 118.700 -0.034 0.000 2.354 198 N HA 0.225 4.969 4.740 0.006 0.000 0.246 198 N C -0.581 174.752 175.510 -0.295 0.000 1.285 198 N CA 0.322 53.239 53.050 -0.221 0.000 0.925 198 N CB 0.641 38.877 38.487 -0.417 0.000 1.174 198 N HN -0.136 nan 8.380 nan 0.000 0.478 199 T N 1.282 115.675 114.554 -0.268 0.000 2.779 199 T HA 0.364 4.717 4.350 0.006 0.000 0.280 199 T C -1.221 173.437 174.700 -0.071 0.000 0.987 199 T CA -0.341 61.720 62.100 -0.064 0.000 0.966 199 T CB 0.168 69.083 68.868 0.078 0.000 0.933 199 T HN 0.243 nan 8.240 nan 0.000 0.442 200 Y N 1.221 121.721 120.300 0.333 0.000 2.393 200 Y HA 0.536 5.090 4.550 0.007 0.000 0.341 200 Y C 0.861 176.938 175.900 0.295 0.000 0.988 200 Y CA -1.172 57.098 58.100 0.283 0.000 1.078 200 Y CB 1.473 40.095 38.460 0.270 0.000 1.203 200 Y HN 0.657 nan 8.280 nan 0.000 0.453 201 S N 1.989 117.899 115.700 0.351 0.000 2.646 201 S HA 0.403 4.877 4.470 0.006 0.000 0.276 201 S C 0.674 175.392 174.600 0.196 0.000 1.222 201 S CA -0.766 57.595 58.200 0.269 0.000 1.014 201 S CB 0.835 64.158 63.200 0.204 0.000 0.991 201 S HN 0.775 nan 8.310 nan 0.000 0.533 202 L N 0.488 121.820 121.223 0.182 0.000 2.093 202 L HA -0.022 4.322 4.340 0.006 0.000 0.208 202 L C 2.862 179.798 176.870 0.110 0.000 1.085 202 L CA 1.425 56.396 54.840 0.218 0.000 0.755 202 L CB -0.612 41.494 42.059 0.080 0.000 0.904 202 L HN 0.876 nan 8.230 nan 0.000 0.435 203 E N 0.652 120.848 120.200 -0.008 0.000 2.160 203 E HA -0.269 4.085 4.350 0.006 0.000 0.195 203 E C 2.210 178.672 176.600 -0.230 0.000 0.991 203 E CA 0.926 57.270 56.400 -0.092 0.000 0.810 203 E CB 0.025 29.667 29.700 -0.098 0.000 0.742 203 E HN 0.306 nan 8.360 nan 0.000 0.466 204 L N 0.166 121.165 121.223 -0.372 0.000 2.012 204 L HA -0.195 4.149 4.340 0.006 0.000 0.210 204 L C 1.898 178.283 176.870 -0.809 0.000 1.073 204 L CA 1.785 56.179 54.840 -0.742 0.000 0.748 204 L CB -0.544 40.969 42.059 -0.910 0.000 0.891 204 L HN 0.141 nan 8.230 nan 0.000 0.431 205 F N -0.276 119.475 119.950 -0.332 0.000 2.216 205 F HA -0.144 4.387 4.527 0.007 0.000 0.300 205 F C 2.436 178.097 175.800 -0.232 0.000 1.085 205 F CA 1.007 58.829 58.000 -0.296 0.000 1.326 205 F CB -0.477 38.399 39.000 -0.205 0.000 1.027 205 F HN 0.121 nan 8.300 nan 0.000 0.497 206 E N 0.254 120.422 120.200 -0.053 0.000 2.208 206 E HA -0.117 4.237 4.350 0.006 0.000 0.193 206 E C 2.080 178.613 176.600 -0.112 0.000 0.988 206 E CA 0.652 57.017 56.400 -0.059 0.000 0.828 206 E CB -0.362 29.313 29.700 -0.042 0.000 0.763 206 E HN 0.420 nan 8.360 nan 0.000 0.478 207 E N 0.567 120.639 120.200 -0.212 0.000 2.072 207 E HA -0.125 4.229 4.350 0.006 0.000 0.191 207 E C 2.177 178.678 176.600 -0.166 0.000 0.985 207 E CA 1.121 57.393 56.400 -0.213 0.000 0.801 207 E CB -0.245 29.248 29.700 -0.346 0.000 0.750 207 E HN 0.438 nan 8.360 nan 0.000 0.452 208 M N -0.826 118.613 119.600 -0.268 0.000 2.447 208 M HA 0.130 4.614 4.480 0.006 0.000 0.264 208 M C 2.121 178.421 176.300 -0.001 0.000 1.095 208 M CA 0.920 56.167 55.300 -0.088 0.000 1.125 208 M CB -0.062 32.424 32.600 -0.191 0.000 1.389 208 M HN -0.180 nan 8.290 nan 0.000 0.459 209 R N 1.547 122.030 120.500 -0.028 0.000 2.127 209 R HA -0.115 4.228 4.340 0.006 0.000 0.238 209 R C 1.815 178.128 176.300 0.022 0.000 1.134 209 R CA 1.933 58.037 56.100 0.007 0.000 0.975 209 R CB -0.177 30.122 30.300 -0.001 0.000 0.865 209 R HN 0.673 nan 8.270 nan 0.000 0.447 210 S N -0.773 114.940 115.700 0.021 0.000 2.631 210 S HA 0.040 4.514 4.470 0.006 0.000 0.217 210 S C 0.250 174.880 174.600 0.049 0.000 0.958 210 S CA -0.306 57.911 58.200 0.029 0.000 0.920 210 S CB 0.170 63.381 63.200 0.019 0.000 0.776 210 S HN 0.058 nan 8.310 nan 0.000 0.517 211 T N 3.253 117.850 114.554 0.073 0.000 2.866 211 T HA 0.095 4.449 4.350 0.006 0.000 0.293 211 T C 1.094 175.837 174.700 0.073 0.000 1.005 211 T CA 0.213 62.371 62.100 0.096 0.000 1.162 211 T CB 0.477 69.428 68.868 0.138 0.000 0.968 211 T HN 0.462 nan 8.240 nan 0.000 0.530 212 R N 2.064 122.603 120.500 0.066 0.000 2.175 212 R HA 0.206 4.550 4.340 0.006 0.000 0.202 212 R C 1.958 178.288 176.300 0.050 0.000 1.018 212 R CA 0.434 56.563 56.100 0.049 0.000 1.029 212 R CB 0.448 30.772 30.300 0.040 0.000 0.959 212 R HN 0.508 nan 8.270 nan 0.000 0.480 213 R N -0.852 119.685 120.500 0.061 0.000 3.319 213 R HA 0.344 4.688 4.340 0.006 0.000 0.126 213 R C -0.532 175.812 176.300 0.074 0.000 1.797 213 R CA -0.090 56.043 56.100 0.055 0.000 1.391 213 R CB 0.837 31.166 30.300 0.047 0.000 1.312 213 R HN -0.185 nan 8.270 nan 0.000 0.455 214 V N 2.142 122.106 119.914 0.083 0.000 2.668 214 V HA 0.316 4.440 4.120 0.006 0.000 0.304 214 V C -0.913 175.257 176.094 0.127 0.000 1.071 214 V CA -0.787 61.577 62.300 0.107 0.000 0.894 214 V CB 1.859 33.706 31.823 0.040 0.000 1.008 214 V HN 0.581 nan 8.190 nan 0.000 0.425 215 S N 3.919 119.720 115.700 0.168 0.000 2.593 215 S HA 0.937 5.411 4.470 0.006 0.000 0.297 215 S C -0.482 174.118 174.600 0.001 0.000 1.112 215 S CA -0.695 57.614 58.200 0.182 0.000 1.043 215 S CB 2.052 65.465 63.200 0.356 0.000 1.054 215 S HN 1.322 nan 8.310 nan 0.000 0.516 216 V N -1.367 118.553 119.914 0.010 0.000 3.007 216 V HA 1.012 5.135 4.120 0.006 0.000 0.311 216 V C -1.440 174.656 176.094 0.004 0.000 1.120 216 V CA -1.068 61.106 62.300 -0.211 0.000 0.980 216 V CB 0.824 32.701 31.823 0.089 0.000 1.033 216 V HN 1.281 nan 8.190 nan 0.000 0.429 217 W N 0.741 122.135 121.300 0.157 0.000 3.005 217 W HA 0.894 5.557 4.660 0.005 0.000 0.343 217 W C -3.423 173.135 176.519 0.066 0.000 1.243 217 W CA -2.156 55.225 57.345 0.060 0.000 1.186 217 W CB 0.229 29.674 29.460 -0.026 0.000 1.453 217 W HN 0.458 nan 8.180 nan 0.000 0.575 218 P HA 0.271 nan 4.420 nan 0.000 0.271 218 P C -0.858 176.527 177.300 0.143 0.000 1.218 218 P CA 0.013 63.200 63.100 0.146 0.000 0.780 218 P CB 0.950 32.634 31.700 -0.027 0.000 0.901 219 V N 1.941 121.918 119.914 0.105 0.000 2.623 219 V HA 0.576 4.700 4.120 0.006 0.000 0.304 219 V C 0.101 176.184 176.094 -0.019 0.000 1.054 219 V CA -0.910 61.416 62.300 0.044 0.000 0.882 219 V CB 1.633 33.534 31.823 0.129 0.000 1.002 219 V HN 0.649 nan 8.190 nan 0.000 0.424 220 A N 3.699 126.377 122.820 -0.236 0.000 2.322 220 A HA 0.781 5.105 4.320 0.006 0.000 0.269 220 A C 0.029 177.461 177.584 -0.254 0.000 1.094 220 A CA -0.123 51.667 52.037 -0.412 0.000 0.807 220 A CB -0.286 18.168 19.000 -0.909 0.000 1.047 220 A HN 1.276 nan 8.150 nan 0.000 0.487 221 F N -1.281 118.787 119.950 0.198 0.000 3.071 221 F HA -0.154 4.376 4.527 0.005 0.000 0.295 221 F C 0.339 176.165 175.800 0.043 0.000 0.919 221 F CA 0.518 58.607 58.000 0.149 0.000 1.050 221 F CB -2.715 36.415 39.000 0.216 0.000 1.040 221 F HN 0.850 nan 8.300 nan 0.000 0.692 222 V N -3.703 116.272 119.914 0.102 0.000 3.040 222 V HA 0.972 5.095 4.120 0.006 0.000 0.312 222 V C 0.954 177.035 176.094 -0.022 0.000 1.115 222 V CA -0.888 61.376 62.300 -0.061 0.000 0.998 222 V CB 1.637 33.402 31.823 -0.096 0.000 1.042 222 V HN 1.512 nan 8.190 nan 0.000 0.433 223 G N 0.680 109.439 108.800 -0.068 0.000 2.283 223 G HA2 0.112 4.076 3.960 0.006 0.000 0.280 223 G HA3 0.112 4.076 3.960 0.006 0.000 0.280 223 G C 1.396 176.297 174.900 0.000 0.000 1.029 223 G CA 0.886 45.975 45.100 -0.019 0.000 0.840 223 G HN 2.898 nan 8.290 nan 0.000 0.505 224 G N -2.130 106.661 108.800 -0.014 0.000 2.203 224 G HA2 -0.203 3.761 3.960 0.006 0.000 0.263 224 G HA3 -0.203 3.761 3.960 0.006 0.000 0.263 224 G C 0.344 175.261 174.900 0.028 0.000 1.012 224 G CA 1.040 46.146 45.100 0.010 0.000 0.749 224 G HN 1.394 nan 8.290 nan 0.000 0.512 225 L N -2.482 118.762 121.223 0.035 0.000 2.279 225 L HA 0.568 4.911 4.340 0.006 0.000 0.262 225 L C 1.846 178.758 176.870 0.069 0.000 1.019 225 L CA -1.383 53.459 54.840 0.005 0.000 0.823 225 L CB 1.026 43.034 42.059 -0.086 0.000 1.358 225 L HN -0.023 nan 8.230 nan 0.000 0.432 226 R N 0.079 120.593 120.500 0.022 0.000 2.120 226 R HA -0.081 4.263 4.340 0.006 0.000 0.234 226 R C -0.881 175.483 176.300 0.107 0.000 1.123 226 R CA 1.496 57.683 56.100 0.144 0.000 0.975 226 R CB -0.033 30.349 30.300 0.137 0.000 0.866 226 R HN 0.568 nan 8.270 nan 0.000 0.446 227 Y N -3.223 117.074 120.300 -0.005 0.000 2.687 227 Y HA 0.404 4.958 4.550 0.006 0.000 0.338 227 Y C -1.875 174.026 175.900 0.001 0.000 1.189 227 Y CA -1.516 56.551 58.100 -0.055 0.000 1.097 227 Y CB 0.903 39.295 38.460 -0.113 0.000 1.342 227 Y HN -0.239 nan 8.280 nan 0.000 0.461 228 E N 1.391 121.712 120.200 0.201 0.000 2.212 228 E HA 0.832 5.186 4.350 0.006 0.000 0.268 228 E C -1.294 175.494 176.600 0.312 0.000 0.902 228 E CA -1.359 55.140 56.400 0.164 0.000 0.779 228 E CB 2.266 32.034 29.700 0.114 0.000 1.172 228 E HN 0.873 nan 8.360 nan 0.000 0.409 229 A N 3.724 126.723 122.820 0.299 0.000 2.422 229 A HA 0.606 4.930 4.320 0.006 0.000 0.302 229 A C -2.723 175.003 177.584 0.237 0.000 1.041 229 A CA -1.656 50.547 52.037 0.277 0.000 0.708 229 A CB 1.348 20.529 19.000 0.303 0.000 1.257 229 A HN 0.305 nan 8.150 nan 0.000 0.414 230 P HA 0.309 nan 4.420 nan 0.000 0.272 230 P C -0.521 176.734 177.300 -0.076 0.000 1.223 230 P CA -0.158 62.973 63.100 0.052 0.000 0.784 230 P CB 0.491 32.176 31.700 -0.024 0.000 0.923 231 R N 2.085 122.447 120.500 -0.230 0.000 2.294 231 R HA 0.500 4.844 4.340 0.006 0.000 0.319 231 R C -1.304 174.874 176.300 -0.203 0.000 0.984 231 R CA -0.576 55.429 56.100 -0.160 0.000 0.861 231 R CB 0.508 30.725 30.300 -0.139 0.000 1.104 231 R HN 0.210 nan 8.270 nan 0.000 0.451 232 V N 4.908 124.748 119.914 -0.123 0.000 2.581 232 V HA 0.345 4.469 4.120 0.006 0.000 0.303 232 V C 0.092 176.137 176.094 -0.081 0.000 1.041 232 V CA -0.935 61.299 62.300 -0.110 0.000 0.907 232 V CB 1.679 33.459 31.823 -0.072 0.000 0.994 232 V HN 1.014 nan 8.190 nan 0.000 0.442 233 N N 1.911 120.563 118.700 -0.079 0.000 2.491 233 N HA 0.361 5.105 4.740 0.006 0.000 0.279 233 N C 1.192 176.677 175.510 -0.043 0.000 1.236 233 N CA -0.171 52.843 53.050 -0.059 0.000 0.982 233 N CB 1.540 39.990 38.487 -0.062 0.000 1.194 233 N HN 0.629 nan 8.380 nan 0.000 0.582 234 G N -0.955 107.824 108.800 -0.034 0.000 2.470 234 G HA2 -0.199 3.765 3.960 0.006 0.000 0.220 234 G HA3 -0.199 3.765 3.960 0.006 0.000 0.220 234 G C 1.227 176.113 174.900 -0.024 0.000 1.121 234 G CA 0.712 45.797 45.100 -0.026 0.000 0.766 234 G HN 0.724 nan 8.290 nan 0.000 0.553 235 A N -0.383 122.420 122.820 -0.028 0.000 2.208 235 A HA 0.458 4.782 4.320 0.006 0.000 0.209 235 A C 2.036 179.605 177.584 -0.024 0.000 1.161 235 A CA 1.296 53.319 52.037 -0.024 0.000 0.782 235 A CB -0.390 18.594 19.000 -0.026 0.000 0.816 235 A HN 1.543 nan 8.150 nan 0.000 0.477 236 G N -1.004 107.779 108.800 -0.029 0.000 2.141 236 G HA2 -0.198 3.766 3.960 0.006 0.000 0.242 236 G HA3 -0.198 3.766 3.960 0.006 0.000 0.242 236 G C -0.010 174.870 174.900 -0.034 0.000 0.982 236 G CA 0.349 45.434 45.100 -0.026 0.000 0.662 236 G HN 0.387 nan 8.290 nan 0.000 0.527 237 K N 0.335 120.705 120.400 -0.049 0.000 2.123 237 K HA 0.625 4.949 4.320 0.006 0.000 0.259 237 K C 0.458 176.990 176.600 -0.113 0.000 0.960 237 K CA -0.821 55.426 56.287 -0.065 0.000 0.872 237 K CB 2.252 34.717 32.500 -0.059 0.000 1.079 237 K HN 0.083 nan 8.250 nan 0.000 0.440 238 V N 2.974 122.797 119.914 -0.151 0.000 2.521 238 V HA 0.002 4.126 4.120 0.006 0.000 0.286 238 V C 1.259 177.168 176.094 -0.308 0.000 1.034 238 V CA -0.045 62.085 62.300 -0.284 0.000 1.045 238 V CB 0.791 32.381 31.823 -0.388 0.000 0.974 238 V HN 0.656 nan 8.190 nan 0.000 0.480 239 V N 2.183 121.901 119.914 -0.326 0.000 3.477 239 V HA 0.602 4.726 4.120 0.006 0.000 0.297 239 V C 0.508 176.405 176.094 -0.328 0.000 1.433 239 V CA 0.110 62.250 62.300 -0.266 0.000 1.052 239 V CB -0.027 31.695 31.823 -0.168 0.000 0.895 239 V HN 0.810 nan 8.190 nan 0.000 0.438 240 R N -0.980 119.187 120.500 -0.555 0.000 3.431 240 R HA 0.306 4.650 4.340 0.006 0.000 0.267 240 R C -2.504 173.252 176.300 -0.906 0.000 0.910 240 R CA -0.271 55.475 56.100 -0.590 0.000 0.782 240 R CB 0.389 30.579 30.300 -0.182 0.000 1.663 240 R HN 0.350 nan 8.270 nan 0.000 0.451 241 W N 1.099 122.383 121.300 -0.027 0.000 2.957 241 W HA 0.530 5.193 4.660 0.005 0.000 0.336 241 W C -0.305 176.204 176.519 -0.017 0.000 1.087 241 W CA -0.594 56.737 57.345 -0.023 0.000 1.235 241 W CB 1.130 30.562 29.460 -0.046 0.000 1.399 241 W HN 0.154 nan 8.180 nan 0.000 0.480 242 K N 3.032 123.547 120.400 0.191 0.000 2.150 242 K HA 0.385 4.709 4.320 0.006 0.000 0.261 242 K C 0.117 176.768 176.600 0.086 0.000 1.127 242 K CA -0.045 56.306 56.287 0.107 0.000 0.989 242 K CB 0.265 32.819 32.500 0.091 0.000 1.475 242 K HN 0.518 nan 8.250 nan 0.000 0.391 243 T N -2.916 111.672 114.554 0.057 0.000 2.841 243 T HA 0.319 4.673 4.350 0.006 0.000 0.296 243 T C 0.542 175.231 174.700 -0.019 0.000 1.166 243 T CA -0.874 61.238 62.100 0.020 0.000 1.007 243 T CB 1.436 70.321 68.868 0.029 0.000 1.253 243 T HN -0.005 nan 8.240 nan 0.000 0.511 244 V N -0.215 119.698 119.914 -0.002 0.000 3.048 244 V HA 0.348 4.472 4.120 0.006 0.000 0.241 244 V C 0.602 176.703 176.094 0.011 0.000 1.129 244 V CA 0.050 62.346 62.300 -0.007 0.000 1.128 244 V CB -0.265 31.567 31.823 0.015 0.000 0.849 244 V HN 0.837 nan 8.190 nan 0.000 0.475 245 F N 1.991 121.897 119.950 -0.074 0.000 2.445 245 F HA 0.310 4.840 4.527 0.005 0.000 0.359 245 F C 0.427 176.163 175.800 -0.108 0.000 1.101 245 F CA -0.768 57.188 58.000 -0.073 0.000 1.177 245 F CB 0.040 39.002 39.000 -0.063 0.000 1.110 245 F HN 0.206 nan 8.300 nan 0.000 0.522 246 D N 6.859 126.745 120.400 -0.856 0.000 2.956 246 D HA -0.179 4.464 4.640 0.006 0.000 0.206 246 D C -1.732 174.226 176.300 -0.570 0.000 1.269 246 D CA 0.545 54.083 54.000 -0.769 0.000 0.694 246 D CB -0.401 39.797 40.800 -1.003 0.000 0.910 246 D HN 0.453 nan 8.370 nan 0.000 0.389 247 P HA -0.133 nan 4.420 nan 0.000 0.234 247 P C 0.473 177.731 177.300 -0.071 0.000 1.167 247 P CA 1.070 64.019 63.100 -0.252 0.000 0.763 247 P CB 0.171 31.736 31.700 -0.226 0.000 0.835 248 H N -0.825 118.191 119.070 -0.090 0.000 2.549 248 H HA 0.154 4.714 4.556 0.005 0.000 0.279 248 H C 1.119 176.401 175.328 -0.077 0.000 1.018 248 H CA -0.763 55.260 56.048 -0.041 0.000 1.175 248 H CB 0.232 29.976 29.762 -0.030 0.000 1.485 248 H HN 0.185 nan 8.280 nan 0.000 0.543 249 R N 0.912 121.341 120.500 -0.119 0.000 2.707 249 R HA 0.108 4.452 4.340 0.006 0.000 0.270 249 R C -2.107 174.072 176.300 -0.200 0.000 1.083 249 R CA -1.450 54.526 56.100 -0.208 0.000 1.182 249 R CB -0.028 29.865 30.300 -0.679 0.000 1.084 249 R HN -0.124 nan 8.270 nan 0.000 0.528 250 P HA -0.165 nan 4.420 nan 0.000 0.215 250 P C -0.447 176.466 177.300 -0.645 0.000 1.163 250 P CA 1.497 64.452 63.100 -0.241 0.000 0.894 250 P CB 0.088 31.815 31.700 0.044 0.000 0.791 251 F N -2.079 117.636 119.950 -0.390 0.000 2.771 251 F HA 0.491 5.022 4.527 0.007 0.000 0.365 251 F C -0.046 175.044 175.800 -1.183 0.000 1.169 251 F CA -1.177 56.318 58.000 -0.841 0.000 1.093 251 F CB 0.571 39.251 39.000 -0.534 0.000 1.363 251 F HN -0.230 nan 8.300 nan 0.000 0.496 252 A N 5.062 126.841 122.820 -1.735 0.000 2.990 252 A HA 0.617 4.941 4.320 0.006 0.000 0.282 252 A C -0.295 176.830 177.584 -0.764 0.000 1.688 252 A CA -0.003 51.435 52.037 -0.998 0.000 1.391 252 A CB -0.559 18.025 19.000 -0.693 0.000 1.112 252 A HN 0.780 nan 8.150 nan 0.000 0.588 253 I N 0.134 120.396 120.570 -0.513 0.000 2.841 253 I HA 0.316 4.490 4.170 0.006 0.000 0.298 253 I C -1.214 174.885 176.117 -0.030 0.000 1.304 253 I CA -0.802 60.369 61.300 -0.216 0.000 1.019 253 I CB 2.156 40.026 38.000 -0.217 0.000 1.282 253 I HN 0.459 nan 8.210 nan 0.000 0.432 254 D N 3.842 124.279 120.400 0.062 0.000 2.329 254 D HA 0.165 4.809 4.640 0.006 0.000 0.246 254 D C 0.984 177.425 176.300 0.236 0.000 1.111 254 D CA -0.271 53.800 54.000 0.118 0.000 0.941 254 D CB 1.424 42.279 40.800 0.091 0.000 1.169 254 D HN 0.566 nan 8.370 nan 0.000 0.441 255 M N 2.850 122.580 119.600 0.217 0.000 2.143 255 M HA -0.153 4.331 4.480 0.006 0.000 0.258 255 M C 1.499 177.783 176.300 -0.026 0.000 1.071 255 M CA 2.138 57.532 55.300 0.157 0.000 1.088 255 M CB -0.512 32.127 32.600 0.066 0.000 1.360 255 M HN 0.498 nan 8.290 nan 0.000 0.404 256 A N -1.336 121.572 122.820 0.146 0.000 2.238 256 A HA 0.353 4.677 4.320 0.006 0.000 0.208 256 A C 1.894 179.770 177.584 0.486 0.000 1.177 256 A CA 0.794 53.015 52.037 0.308 0.000 0.804 256 A CB -1.167 18.056 19.000 0.371 0.000 0.823 256 A HN 0.608 nan 8.150 nan 0.000 0.482 257 G N -0.725 108.170 108.800 0.158 0.000 3.233 257 G HA2 0.426 4.390 3.960 0.006 0.000 0.234 257 G HA3 0.426 4.390 3.960 0.006 0.000 0.234 257 G C 0.093 174.403 174.900 -0.984 0.000 1.137 257 G CA 0.282 45.209 45.100 -0.290 0.000 0.763 257 G HN 0.602 nan 8.290 nan 0.000 0.549 258 F N -1.829 117.785 119.950 -0.560 0.000 2.662 258 F HA 0.868 5.398 4.527 0.006 0.000 0.312 258 F C -0.641 175.174 175.800 0.025 0.000 1.113 258 F CA -2.019 55.608 58.000 -0.621 0.000 0.951 258 F CB 1.370 40.230 39.000 -0.235 0.000 1.344 258 F HN 0.100 nan 8.300 nan 0.000 0.462 259 A N 1.201 124.186 122.820 0.274 0.000 2.539 259 A HA 0.827 5.151 4.320 0.006 0.000 0.296 259 A C -1.994 175.816 177.584 0.378 0.000 1.073 259 A CA -0.881 51.399 52.037 0.404 0.000 0.700 259 A CB 1.783 21.058 19.000 0.457 0.000 1.296 259 A HN 0.973 nan 8.150 nan 0.000 0.405 260 V N 1.553 121.654 119.914 0.312 0.000 2.540 260 V HA 0.337 4.460 4.120 0.006 0.000 0.302 260 V C 0.208 176.389 176.094 0.144 0.000 1.035 260 V CA -0.905 61.530 62.300 0.226 0.000 0.873 260 V CB 1.720 33.685 31.823 0.237 0.000 0.992 260 V HN 0.993 nan 8.190 nan 0.000 0.428 261 N N 2.298 121.061 118.700 0.105 0.000 2.454 261 N HA 0.027 4.771 4.740 0.006 0.000 0.260 261 N C 0.866 176.401 175.510 0.041 0.000 1.218 261 N CA -0.249 52.843 53.050 0.070 0.000 0.904 261 N CB 0.786 39.304 38.487 0.051 0.000 1.065 261 N HN 0.694 nan 8.380 nan 0.000 0.462 262 L N 4.635 125.869 121.223 0.018 0.000 2.013 262 L HA -0.155 4.189 4.340 0.006 0.000 0.212 262 L C 2.333 179.169 176.870 -0.056 0.000 1.073 262 L CA 1.830 56.642 54.840 -0.047 0.000 0.753 262 L CB -0.730 41.247 42.059 -0.138 0.000 0.890 262 L HN 0.758 nan 8.230 nan 0.000 0.432 263 R N -0.961 119.516 120.500 -0.038 0.000 2.117 263 R HA -0.227 4.117 4.340 0.006 0.000 0.243 263 R C 2.263 178.555 176.300 -0.014 0.000 1.143 263 R CA 2.059 58.144 56.100 -0.025 0.000 0.968 263 R CB -0.513 29.782 30.300 -0.009 0.000 0.863 263 R HN 0.445 nan 8.270 nan 0.000 0.444 264 L N 0.726 121.946 121.223 -0.005 0.000 2.056 264 L HA -0.122 4.222 4.340 0.006 0.000 0.207 264 L C 2.015 178.873 176.870 -0.020 0.000 1.078 264 L CA 1.502 56.338 54.840 -0.006 0.000 0.749 264 L CB -0.356 41.706 42.059 0.005 0.000 0.901 264 L HN 0.231 nan 8.230 nan 0.000 0.433 265 I N -0.558 120.003 120.570 -0.016 0.000 2.226 265 I HA -0.294 3.880 4.170 0.006 0.000 0.245 265 I C 2.475 178.567 176.117 -0.042 0.000 1.100 265 I CA 1.450 62.733 61.300 -0.030 0.000 1.374 265 I CB -1.080 36.918 38.000 -0.004 0.000 1.057 265 I HN 0.299 nan 8.210 nan 0.000 0.413 266 L N -0.245 120.960 121.223 -0.028 0.000 2.093 266 L HA -0.207 4.137 4.340 0.006 0.000 0.208 266 L C 2.609 179.471 176.870 -0.013 0.000 1.085 266 L CA 1.130 55.962 54.840 -0.014 0.000 0.755 266 L CB -0.628 41.429 42.059 -0.003 0.000 0.904 266 L HN 0.306 nan 8.230 nan 0.000 0.435 267 Q N 0.033 119.824 119.800 -0.015 0.000 2.046 267 Q HA -0.063 4.281 4.340 0.006 0.000 0.200 267 Q C 0.651 176.640 176.000 -0.019 0.000 0.975 267 Q CA 0.847 56.643 55.803 -0.012 0.000 0.836 267 Q CB 0.074 28.807 28.738 -0.009 0.000 0.896 267 Q HN 0.294 nan 8.270 nan 0.000 0.428 268 R N 1.699 122.177 120.500 -0.036 0.000 3.701 268 R HA 0.082 4.425 4.340 0.006 0.000 0.210 268 R C 1.038 177.291 176.300 -0.078 0.000 1.598 268 R CA 0.083 56.152 56.100 -0.051 0.000 1.427 268 R CB -0.286 29.974 30.300 -0.068 0.000 1.339 268 R HN 0.278 nan 8.270 nan 0.000 0.720 269 S N -0.016 115.657 115.700 -0.044 0.000 2.500 269 S HA -0.124 4.350 4.470 0.006 0.000 0.239 269 S C 1.139 175.725 174.600 -0.023 0.000 0.989 269 S CA 0.675 58.852 58.200 -0.038 0.000 0.951 269 S CB 0.172 63.382 63.200 0.017 0.000 0.759 269 S HN 0.286 nan 8.310 nan 0.000 0.523 270 Q N 0.798 120.593 119.800 -0.007 0.000 2.319 270 Q HA 0.448 4.791 4.340 0.006 0.000 0.202 270 Q C 0.431 176.453 176.000 0.037 0.000 0.896 270 Q CA 0.397 56.252 55.803 0.087 0.000 0.942 270 Q CB 0.171 28.955 28.738 0.076 0.000 1.083 270 Q HN 0.681 nan 8.270 nan 0.000 0.510 271 A N 1.034 123.752 122.820 -0.170 0.000 2.350 271 A HA 0.481 4.805 4.320 0.006 0.000 0.293 271 A C -0.992 176.318 177.584 -0.455 0.000 1.231 271 A CA 0.017 51.920 52.037 -0.224 0.000 0.883 271 A CB -0.199 18.668 19.000 -0.222 0.000 1.133 271 A HN 0.119 nan 8.150 nan 0.000 0.533 272 Y N 0.363 120.600 120.300 -0.106 0.000 2.609 272 Y HA 0.525 5.079 4.550 0.006 0.000 0.342 272 Y C -0.187 175.621 175.900 -0.155 0.000 1.058 272 Y CA -0.868 57.170 58.100 -0.103 0.000 1.055 272 Y CB 1.532 40.003 38.460 0.019 0.000 1.292 272 Y HN 0.621 nan 8.280 nan 0.000 0.476 273 F N 1.736 121.767 119.950 0.135 0.000 2.529 273 F HA 0.175 4.705 4.527 0.006 0.000 0.365 273 F C 0.647 176.483 175.800 0.060 0.000 1.102 273 F CA -0.196 57.826 58.000 0.037 0.000 1.271 273 F CB 0.550 39.534 39.000 -0.027 0.000 1.120 273 F HN 0.209 nan 8.300 nan 0.000 0.579 274 K N 2.619 123.147 120.400 0.213 0.000 2.326 274 K HA 0.148 4.472 4.320 0.006 0.000 0.275 274 K C 0.433 177.093 176.600 0.101 0.000 1.018 274 K CA -0.472 55.891 56.287 0.126 0.000 0.962 274 K CB 0.716 33.271 32.500 0.090 0.000 0.953 274 K HN 0.654 nan 8.250 nan 0.000 0.475 275 L N 3.885 125.137 121.223 0.049 0.000 2.221 275 L HA 0.128 4.472 4.340 0.006 0.000 0.202 275 L C 0.161 177.012 176.870 -0.031 0.000 1.074 275 L CA 1.122 55.962 54.840 0.001 0.000 0.795 275 L CB -0.000 42.037 42.059 -0.036 0.000 0.960 275 L HN 0.781 nan 8.230 nan 0.000 0.458 276 R N -2.657 117.825 120.500 -0.029 0.000 2.626 276 R HA 0.629 4.972 4.340 0.006 0.000 0.274 276 R C 0.075 176.362 176.300 -0.021 0.000 1.031 276 R CA -0.242 55.835 56.100 -0.038 0.000 0.898 276 R CB 1.046 31.304 30.300 -0.071 0.000 1.222 276 R HN -0.015 nan 8.270 nan 0.000 0.455 277 G N 0.931 109.719 108.800 -0.021 0.000 2.480 277 G HA2 -0.156 3.808 3.960 0.006 0.000 0.193 277 G HA3 -0.156 3.808 3.960 0.006 0.000 0.193 277 G C -0.224 174.660 174.900 -0.026 0.000 1.004 277 G CA -0.127 44.961 45.100 -0.021 0.000 0.696 277 G HN 0.971 nan 8.290 nan 0.000 0.478 278 V N -0.060 119.849 119.914 -0.008 0.000 2.532 278 V HA 0.769 4.893 4.120 0.006 0.000 0.295 278 V C 0.571 176.645 176.094 -0.033 0.000 1.041 278 V CA -1.393 60.900 62.300 -0.012 0.000 0.926 278 V CB 1.396 33.266 31.823 0.078 0.000 0.992 278 V HN 0.384 nan 8.190 nan 0.000 0.457 279 K N 2.611 122.916 120.400 -0.158 0.000 2.286 279 K HA 0.375 4.699 4.320 0.006 0.000 0.256 279 K C 0.783 177.442 176.600 0.098 0.000 0.999 279 K CA 0.262 56.467 56.287 -0.136 0.000 0.908 279 K CB 0.089 32.324 32.500 -0.443 0.000 0.981 279 K HN 1.072 nan 8.250 nan 0.000 0.500 280 G N -0.395 108.487 108.800 0.136 0.000 2.340 280 G HA2 0.335 4.299 3.960 0.006 0.000 0.245 280 G HA3 0.335 4.299 3.960 0.006 0.000 0.245 280 G C 0.837 175.957 174.900 0.366 0.000 1.294 280 G CA 0.101 45.304 45.100 0.172 0.000 0.896 280 G HN 0.816 nan 8.290 nan 0.000 0.522 281 G N 1.063 110.022 108.800 0.265 0.000 2.141 281 G HA2 -0.283 3.681 3.960 0.006 0.000 0.242 281 G HA3 -0.283 3.681 3.960 0.006 0.000 0.242 281 G C 0.455 175.522 174.900 0.279 0.000 0.982 281 G CA 0.754 46.032 45.100 0.296 0.000 0.662 281 G HN 0.734 nan 8.290 nan 0.000 0.527 282 Y N -0.446 119.927 120.300 0.121 0.000 2.557 282 Y HA 0.311 4.864 4.550 0.006 0.000 0.247 282 Y C 2.255 178.197 175.900 0.070 0.000 1.164 282 Y CA 0.673 58.819 58.100 0.077 0.000 1.218 282 Y CB 0.339 38.832 38.460 0.055 0.000 1.210 282 Y HN 0.434 nan 8.280 nan 0.000 0.529 283 Q N 0.720 120.639 119.800 0.198 0.000 2.124 283 Q HA -0.217 4.127 4.340 0.006 0.000 0.202 283 Q C 1.241 177.378 176.000 0.229 0.000 0.977 283 Q CA 2.089 58.010 55.803 0.197 0.000 0.850 283 Q CB 0.291 29.118 28.738 0.148 0.000 0.901 283 Q HN 0.405 nan 8.270 nan 0.000 0.429 284 E N -0.114 120.182 120.200 0.161 0.000 2.077 284 E HA -0.130 4.223 4.350 0.006 0.000 0.193 284 E C 2.076 178.617 176.600 -0.099 0.000 0.989 284 E CA 1.528 57.998 56.400 0.115 0.000 0.800 284 E CB -0.071 29.678 29.700 0.081 0.000 0.746 284 E HN 0.200 nan 8.360 nan 0.000 0.452 285 S N 0.221 115.893 115.700 -0.046 0.000 2.382 285 S HA -0.186 4.288 4.470 0.006 0.000 0.228 285 S C 2.077 176.683 174.600 0.009 0.000 1.027 285 S CA 1.166 59.375 58.200 0.016 0.000 0.991 285 S CB -0.432 62.813 63.200 0.075 0.000 0.823 285 S HN 0.457 nan 8.310 nan 0.000 0.469 286 S N 1.674 117.403 115.700 0.048 0.000 2.383 286 S HA -0.109 4.365 4.470 0.006 0.000 0.229 286 S C 1.809 176.361 174.600 -0.079 0.000 1.030 286 S CA 1.238 59.458 58.200 0.033 0.000 1.002 286 S CB -0.471 62.780 63.200 0.085 0.000 0.829 286 S HN 0.374 nan 8.310 nan 0.000 0.467 287 L N 0.871 121.977 121.223 -0.195 0.000 2.084 287 L HA 0.362 4.706 4.340 0.006 0.000 0.202 287 L C 2.355 178.992 176.870 -0.388 0.000 1.074 287 L CA 1.217 55.833 54.840 -0.374 0.000 0.757 287 L CB -0.560 41.053 42.059 -0.742 0.000 0.918 287 L HN 0.313 nan 8.230 nan 0.000 0.444 288 L N 0.246 121.144 121.223 -0.542 0.000 2.079 288 L HA -0.218 4.126 4.340 0.006 0.000 0.210 288 L C 2.806 179.309 176.870 -0.612 0.000 1.081 288 L CA 1.771 56.118 54.840 -0.822 0.000 0.752 288 L CB -0.709 40.403 42.059 -1.579 0.000 0.896 288 L HN 0.423 nan 8.230 nan 0.000 0.433 289 R N 0.392 120.726 120.500 -0.277 0.000 2.193 289 R HA -0.166 4.178 4.340 0.006 0.000 0.229 289 R C 1.417 177.712 176.300 -0.009 0.000 1.110 289 R CA 1.462 57.599 56.100 0.063 0.000 0.988 289 R CB -0.415 29.980 30.300 0.158 0.000 0.871 289 R HN 0.450 nan 8.270 nan 0.000 0.458 290 E N 0.490 120.636 120.200 -0.090 0.000 2.474 290 E HA 0.092 4.446 4.350 0.006 0.000 0.194 290 E C 1.576 178.124 176.600 -0.087 0.000 1.041 290 E CA 0.177 56.536 56.400 -0.069 0.000 0.874 290 E CB 0.313 29.966 29.700 -0.079 0.000 0.914 290 E HN 0.399 nan 8.360 nan 0.000 0.498 291 L N -0.463 120.679 121.223 -0.135 0.000 2.388 291 L HA 0.237 4.581 4.340 0.006 0.000 0.209 291 L C 0.689 177.515 176.870 -0.072 0.000 1.061 291 L CA 0.130 54.899 54.840 -0.118 0.000 0.834 291 L CB 0.839 42.797 42.059 -0.169 0.000 1.029 291 L HN -0.090 nan 8.230 nan 0.000 0.473 292 V N -1.252 118.621 119.914 -0.069 0.000 3.253 292 V HA 0.409 4.533 4.120 0.006 0.000 0.300 292 V C -1.103 175.094 176.094 0.171 0.000 1.398 292 V CA -0.437 61.880 62.300 0.027 0.000 1.067 292 V CB 2.513 34.343 31.823 0.013 0.000 1.102 292 V HN 0.316 nan 8.190 nan 0.000 0.455 293 T N 0.260 114.921 114.554 0.178 0.000 2.948 293 T HA 0.475 4.829 4.350 0.006 0.000 0.285 293 T C 0.790 175.627 174.700 0.229 0.000 1.019 293 T CA -0.042 62.184 62.100 0.209 0.000 1.013 293 T CB 1.432 70.357 68.868 0.096 0.000 1.117 293 T HN 0.645 nan 8.240 nan 0.000 0.533 294 L N 1.339 122.632 121.223 0.117 0.000 2.042 294 L HA -0.015 4.328 4.340 0.006 0.000 0.210 294 L C 2.345 179.227 176.870 0.020 0.000 1.076 294 L CA 1.920 56.779 54.840 0.032 0.000 0.749 294 L CB -1.161 40.828 42.059 -0.117 0.000 0.893 294 L HN 0.885 nan 8.230 nan 0.000 0.432 295 N N -0.950 117.756 118.700 0.011 0.000 2.453 295 N HA -0.164 4.579 4.740 0.006 0.000 0.183 295 N C 0.998 176.520 175.510 0.021 0.000 1.041 295 N CA 1.073 54.122 53.050 -0.001 0.000 0.900 295 N CB -0.040 38.445 38.487 -0.004 0.000 0.961 295 N HN 0.331 nan 8.380 nan 0.000 0.443 296 D N -0.518 119.913 120.400 0.052 0.000 2.349 296 D HA 0.117 4.761 4.640 0.006 0.000 0.214 296 D C -0.088 176.252 176.300 0.067 0.000 1.063 296 D CA -0.014 54.018 54.000 0.053 0.000 0.847 296 D CB 0.204 41.037 40.800 0.055 0.000 0.933 296 D HN 0.291 nan 8.370 nan 0.000 0.513 297 L N 1.046 122.319 121.223 0.083 0.000 2.439 297 L HA 0.156 4.500 4.340 0.006 0.000 0.269 297 L C 0.455 177.362 176.870 0.061 0.000 1.179 297 L CA 0.235 55.132 54.840 0.096 0.000 0.828 297 L CB 0.596 42.730 42.059 0.124 0.000 1.106 297 L HN -0.208 nan 8.230 nan 0.000 0.467 298 E N 4.087 124.335 120.200 0.080 0.000 2.102 298 E HA 0.257 4.611 4.350 0.006 0.000 0.263 298 E C -2.361 174.298 176.600 0.098 0.000 0.894 298 E CA -1.868 54.578 56.400 0.078 0.000 0.746 298 E CB 1.139 30.893 29.700 0.091 0.000 1.129 298 E HN 0.310 nan 8.360 nan 0.000 0.416 299 P HA 0.060 nan 4.420 nan 0.000 0.276 299 P C -0.648 176.720 177.300 0.113 0.000 1.243 299 P CA -0.202 62.946 63.100 0.081 0.000 0.768 299 P CB 1.069 32.783 31.700 0.024 0.000 0.856 300 K N 1.960 122.475 120.400 0.191 0.000 2.307 300 K HA 0.630 4.954 4.320 0.006 0.000 0.239 300 K C 0.054 176.723 176.600 0.114 0.000 1.083 300 K CA -0.997 55.390 56.287 0.167 0.000 0.913 300 K CB 0.476 33.138 32.500 0.268 0.000 1.322 300 K HN 0.462 nan 8.250 nan 0.000 0.514 301 A N 0.139 122.968 122.820 0.016 0.000 2.578 301 A HA 0.018 4.341 4.320 0.006 0.000 0.298 301 A C 0.505 178.071 177.584 -0.030 0.000 1.472 301 A CA 1.307 53.317 52.037 -0.044 0.000 0.734 301 A CB -2.332 16.649 19.000 -0.033 0.000 1.091 301 A HN 1.705 nan 8.150 nan 0.000 0.426 302 A N -0.355 122.448 122.820 -0.028 0.000 2.610 302 A HA 0.004 4.328 4.320 0.006 0.000 0.299 302 A C 1.094 178.671 177.584 -0.012 0.000 1.487 302 A CA 1.640 53.662 52.037 -0.024 0.000 0.743 302 A CB -2.050 16.928 19.000 -0.037 0.000 1.070 302 A HN 2.693 nan 8.150 nan 0.000 0.439 303 N N -2.941 115.762 118.700 0.004 0.000 2.754 303 N HA -0.212 4.532 4.740 0.006 0.000 0.248 303 N C 0.283 175.799 175.510 0.009 0.000 1.093 303 N CA 1.988 55.043 53.050 0.007 0.000 0.699 303 N CB -2.260 36.225 38.487 -0.004 0.000 1.016 303 N HN 1.900 nan 8.380 nan 0.000 0.552 304 C N -2.318 116.999 119.300 0.027 0.000 4.424 304 C HA -0.165 4.299 4.460 0.006 0.000 0.304 304 C C 1.554 176.540 174.990 -0.008 0.000 1.344 304 C CA 1.155 60.194 59.018 0.034 0.000 2.033 304 C CB -2.877 24.893 27.740 0.050 0.000 1.264 304 C HN 0.826 nan 8.230 nan 0.000 0.750 305 T N -4.499 110.030 114.554 -0.041 0.000 3.040 305 T HA 0.272 4.626 4.350 0.006 0.000 0.266 305 T C 0.118 174.736 174.700 -0.136 0.000 1.005 305 T CA 0.090 62.147 62.100 -0.072 0.000 0.906 305 T CB 0.560 69.402 68.868 -0.043 0.000 1.082 305 T HN 0.660 nan 8.240 nan 0.000 0.531 306 K N 0.941 121.254 120.400 -0.144 0.000 2.318 306 K HA 0.623 4.947 4.320 0.006 0.000 0.249 306 K C -1.195 175.248 176.600 -0.262 0.000 0.942 306 K CA -1.059 55.115 56.287 -0.188 0.000 0.808 306 K CB 1.940 34.359 32.500 -0.136 0.000 1.189 306 K HN 0.013 nan 8.250 nan 0.000 0.428 307 I N 4.202 124.569 120.570 -0.338 0.000 2.312 307 I HA 0.153 4.327 4.170 0.006 0.000 0.290 307 I C 0.508 176.240 176.117 -0.641 0.000 1.008 307 I CA -0.030 60.969 61.300 -0.502 0.000 1.226 307 I CB 0.750 38.411 38.000 -0.566 0.000 1.371 307 I HN 0.627 nan 8.210 nan 0.000 0.468 308 L N 6.330 127.142 121.223 -0.685 0.000 2.858 308 L HA 0.364 4.708 4.340 0.006 0.000 0.251 308 L C 0.121 176.491 176.870 -0.834 0.000 1.149 308 L CA 0.118 54.546 54.840 -0.686 0.000 0.955 308 L CB 0.993 42.757 42.059 -0.491 0.000 1.289 308 L HN 0.368 nan 8.230 nan 0.000 0.542 309 V N -0.409 118.907 119.914 -0.996 0.000 2.851 309 V HA 0.490 4.614 4.120 0.006 0.000 0.307 309 V C -1.824 173.909 176.094 -0.601 0.000 1.129 309 V CA -0.310 61.665 62.300 -0.542 0.000 0.932 309 V CB 2.666 34.437 31.823 -0.086 0.000 1.024 309 V HN 0.131 nan 8.190 nan 0.000 0.426 310 W N 5.000 126.255 121.300 -0.075 0.000 2.656 310 W HA 0.400 5.063 4.660 0.005 0.000 0.327 310 W C -0.032 176.552 176.519 0.109 0.000 1.041 310 W CA -0.712 56.632 57.345 -0.002 0.000 1.229 310 W CB 1.482 30.995 29.460 0.089 0.000 1.397 310 W HN 0.706 nan 8.180 nan 0.000 0.479 311 H N 3.350 122.627 119.070 0.345 0.000 2.983 311 H HA 0.057 4.617 4.556 0.007 0.000 0.222 311 H C 0.419 175.953 175.328 0.343 0.000 1.828 311 H CA 0.482 56.698 56.048 0.281 0.000 1.309 311 H CB -0.096 29.803 29.762 0.229 0.000 1.644 311 H HN 0.242 nan 8.280 nan 0.000 0.561 312 T N 0.502 115.221 114.554 0.274 0.000 2.900 312 T HA 0.331 4.685 4.350 0.006 0.000 0.307 312 T C 0.448 175.152 174.700 0.007 0.000 1.065 312 T CA -0.739 61.446 62.100 0.142 0.000 1.105 312 T CB 1.557 70.480 68.868 0.092 0.000 0.979 312 T HN 0.393 nan 8.240 nan 0.000 0.544 313 R N 1.155 121.656 120.500 0.002 0.000 2.686 313 R HA 0.486 4.830 4.340 0.006 0.000 0.283 313 R C -0.815 175.480 176.300 -0.008 0.000 0.978 313 R CA -0.760 55.339 56.100 -0.001 0.000 0.897 313 R CB 2.047 32.367 30.300 0.032 0.000 1.192 313 R HN 0.697 nan 8.270 nan 0.000 0.457 314 T N 1.954 116.510 114.554 0.003 0.000 2.799 314 T HA 0.203 4.557 4.350 0.006 0.000 0.286 314 T C 0.122 174.823 174.700 0.002 0.000 0.973 314 T CA -0.595 61.504 62.100 -0.001 0.000 1.035 314 T CB 1.363 70.232 68.868 0.002 0.000 0.932 314 T HN 0.314 nan 8.240 nan 0.000 0.469 315 E N 1.838 122.034 120.200 -0.007 0.000 2.404 315 E HA 0.097 4.451 4.350 0.006 0.000 0.261 315 E C 0.212 176.811 176.600 -0.001 0.000 1.074 315 E CA -0.297 56.101 56.400 -0.004 0.000 0.917 315 E CB 0.802 30.495 29.700 -0.012 0.000 0.965 315 E HN 0.389 nan 8.360 nan 0.000 0.433 316 K N 3.227 123.629 120.400 0.004 0.000 2.339 316 K HA 0.160 4.484 4.320 0.006 0.000 0.286 316 K C -2.314 174.285 176.600 -0.002 0.000 1.050 316 K CA -1.438 54.852 56.287 0.005 0.000 0.956 316 K CB 0.393 32.900 32.500 0.012 0.000 0.990 316 K HN 0.136 nan 8.250 nan 0.000 0.475 317 P HA 0.015 nan 4.420 nan 0.000 0.271 317 P C -1.207 176.089 177.300 -0.007 0.000 1.218 317 P CA -0.513 62.582 63.100 -0.008 0.000 0.780 317 P CB 0.832 32.525 31.700 -0.010 0.000 0.901 318 V N 4.572 124.481 119.914 -0.009 0.000 2.389 318 V HA 0.103 4.226 4.120 0.006 0.000 0.264 318 V C 0.934 177.021 176.094 -0.011 0.000 1.049 318 V CA 0.181 62.475 62.300 -0.011 0.000 0.932 318 V CB 0.167 31.981 31.823 -0.015 0.000 1.011 318 V HN 0.455 nan 8.190 nan 0.000 0.475 319 L N 5.476 126.694 121.223 -0.007 0.000 3.110 319 L HA 0.131 4.475 4.340 0.006 0.000 0.266 319 L C 1.743 178.609 176.870 -0.008 0.000 1.257 319 L CA -0.064 54.773 54.840 -0.004 0.000 1.038 319 L CB 0.598 42.660 42.059 0.005 0.000 1.395 319 L HN 0.694 nan 8.230 nan 0.000 0.566 320 V N -3.050 116.854 119.914 -0.016 0.000 2.469 320 V HA -0.199 3.924 4.120 0.006 0.000 0.251 320 V C 1.781 177.856 176.094 -0.032 0.000 1.064 320 V CA 1.769 64.058 62.300 -0.020 0.000 1.066 320 V CB -0.510 31.299 31.823 -0.023 0.000 0.667 320 V HN 0.525 nan 8.190 nan 0.000 0.461 321 N N 0.350 119.017 118.700 -0.055 0.000 2.521 321 N HA -0.020 4.724 4.740 0.006 0.000 0.188 321 N C 1.630 177.089 175.510 -0.085 0.000 1.146 321 N CA 0.740 53.730 53.050 -0.100 0.000 0.893 321 N CB -0.189 38.200 38.487 -0.164 0.000 0.975 321 N HN 0.611 nan 8.380 nan 0.000 0.451 322 E N 0.382 120.576 120.200 -0.010 0.000 2.208 322 E HA 0.037 4.391 4.350 0.006 0.000 0.193 322 E C 1.232 177.875 176.600 0.073 0.000 0.988 322 E CA 0.409 56.849 56.400 0.067 0.000 0.828 322 E CB -0.087 29.651 29.700 0.064 0.000 0.763 322 E HN 0.321 nan 8.360 nan 0.000 0.478 323 G N 1.169 109.988 108.800 0.030 0.000 2.698 323 G HA2 -0.345 3.619 3.960 0.006 0.000 0.233 323 G HA3 -0.345 3.619 3.960 0.006 0.000 0.233 323 G C 0.471 175.391 174.900 0.032 0.000 1.352 323 G CA 0.226 45.344 45.100 0.031 0.000 0.879 323 G HN 0.195 nan 8.290 nan 0.000 0.567 324 K N -0.095 120.322 120.400 0.028 0.000 2.098 324 K HA 0.077 4.401 4.320 0.006 0.000 0.203 324 K C 2.439 179.055 176.600 0.026 0.000 1.051 324 K CA 1.444 57.745 56.287 0.023 0.000 0.957 324 K CB -0.012 32.499 32.500 0.017 0.000 0.738 324 K HN 0.416 nan 8.250 nan 0.000 0.447 325 K N 0.325 120.745 120.400 0.033 0.000 2.365 325 K HA 0.058 4.382 4.320 0.006 0.000 0.197 325 K C 0.364 176.986 176.600 0.037 0.000 1.042 325 K CA 0.387 56.691 56.287 0.030 0.000 0.987 325 K CB 0.492 33.009 32.500 0.028 0.000 0.779 325 K HN 0.304 nan 8.250 nan 0.000 0.484 326 G N 0.571 109.408 108.800 0.061 0.000 2.675 326 G HA2 -0.246 3.718 3.960 0.006 0.000 0.686 326 G HA3 -0.246 3.718 3.960 0.006 0.000 0.686 326 G C -0.474 174.508 174.900 0.137 0.000 1.215 326 G CA -0.540 44.609 45.100 0.082 0.000 0.777 326 G HN 0.152 nan 8.290 nan 0.000 0.638 327 F N 0.936 120.883 119.950 -0.006 0.000 2.537 327 F HA 0.378 4.909 4.527 0.006 0.000 0.275 327 F C 2.011 177.806 175.800 -0.007 0.000 0.947 327 F CA 1.745 59.742 58.000 -0.006 0.000 1.238 327 F CB 0.006 39.002 39.000 -0.006 0.000 1.071 327 F HN 0.993 nan 8.300 nan 0.000 0.749 328 T N -0.379 114.234 114.554 0.098 0.000 2.788 328 T HA 0.123 4.477 4.350 0.006 0.000 0.287 328 T C -0.254 174.411 174.700 -0.058 0.000 1.007 328 T CA -0.652 61.439 62.100 -0.015 0.000 1.005 328 T CB 0.730 69.652 68.868 0.089 0.000 1.012 328 T HN 0.127 nan 8.240 nan 0.000 0.530 329 D N 1.890 122.250 120.400 -0.066 0.000 2.339 329 D HA 0.200 4.844 4.640 0.006 0.000 0.256 329 D C -0.919 175.363 176.300 -0.029 0.000 1.214 329 D CA -2.330 51.636 54.000 -0.056 0.000 0.877 329 D CB 1.253 42.018 40.800 -0.058 0.000 1.111 329 D HN 0.317 nan 8.370 nan 0.000 0.478 330 P HA -0.114 nan 4.420 nan 0.000 0.226 330 P C 0.934 178.223 177.300 -0.018 0.000 1.153 330 P CA 0.564 63.654 63.100 -0.016 0.000 0.777 330 P CB 0.214 31.906 31.700 -0.014 0.000 0.794 331 S N -1.153 114.533 115.700 -0.022 0.000 2.496 331 S HA 0.031 4.505 4.470 0.006 0.000 0.224 331 S C 0.963 175.551 174.600 -0.020 0.000 0.996 331 S CA -0.120 58.067 58.200 -0.021 0.000 0.927 331 S CB -1.046 62.140 63.200 -0.023 0.000 0.774 331 S HN -0.089 nan 8.310 nan 0.000 0.524 332 V N 3.068 122.970 119.914 -0.020 0.000 2.439 332 V HA 0.229 4.352 4.120 0.006 0.000 0.271 332 V C 0.409 176.494 176.094 -0.017 0.000 1.040 332 V CA -0.391 61.898 62.300 -0.018 0.000 1.002 332 V CB 0.501 32.315 31.823 -0.016 0.000 1.000 332 V HN 0.487 nan 8.190 nan 0.000 0.477 333 E N 5.338 125.527 120.200 -0.019 0.000 2.324 333 E HA 0.404 4.758 4.350 0.006 0.000 0.271 333 E C -0.292 176.296 176.600 -0.021 0.000 1.028 333 E CA -0.251 56.136 56.400 -0.022 0.000 0.890 333 E CB 0.700 30.385 29.700 -0.025 0.000 1.004 333 E HN 0.733 nan 8.360 nan 0.000 0.431 334 I N 0.000 120.556 120.570 -0.023 0.000 2.984 334 I HA 0.000 4.174 4.170 0.006 0.000 0.288 334 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 334 I CB 0.000 37.991 38.000 -0.016 0.000 1.214 334 I HN 0.000 nan 8.210 nan 0.000 0.494