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 2ra5_1_A DATA FIRST_RESID 66 DATA SEQUENCE GLLVRRRXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXPAT KVLVNTVVPA DATA SEQUENCE TAEIAAALGV AEDSEVHRIE RLRLTHGEPX AYLCNYLPPG LVDLDTGQLE DATA SEQUENCE ATGLYRLXRA AGITLHSARQ SIGARAATSG EAERLGEDAG APLLTXERTT DATA SEQUENCE FDDTGRAVEF GTHTYRPSRY SFEFQLLVRP 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 66 G HA2 0.000 nan 3.960 nan 0.000 0.244 66 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 66 G C 0.000 174.905 174.900 0.008 0.000 0.946 66 G CA 0.000 45.103 45.100 0.005 0.000 0.502 67 L N 1.676 122.903 121.223 0.008 0.000 2.295 67 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 67 L C 0.278 177.154 176.870 0.010 0.000 1.018 67 L CA -0.545 54.304 54.840 0.014 0.000 0.841 67 L CB 1.255 43.324 42.059 0.018 0.000 1.218 67 L HN 0.307 nan 8.230 nan 0.000 0.424 68 L N 3.317 124.550 121.223 0.016 0.000 2.418 68 L HA 0.532 4.871 4.340 -0.000 0.000 0.265 68 L C -0.230 176.657 176.870 0.028 0.000 1.143 68 L CA -0.499 54.350 54.840 0.015 0.000 0.809 68 L CB 1.930 43.999 42.059 0.016 0.000 1.124 68 L HN 0.264 nan 8.230 nan 0.000 0.456 69 V N 2.681 122.607 119.914 0.021 0.000 2.823 69 V HA 0.543 4.663 4.120 -0.000 0.000 0.312 69 V C -0.596 175.527 176.094 0.048 0.000 1.072 69 V CA -0.626 61.695 62.300 0.036 0.000 0.937 69 V CB 2.351 34.154 31.823 -0.034 0.000 1.013 69 V HN 0.718 nan 8.190 nan 0.000 0.430 70 R N 3.499 124.054 120.500 0.091 0.000 2.575 70 R HA 0.580 4.920 4.340 -0.000 0.000 0.293 70 R C -0.933 175.447 176.300 0.134 0.000 0.983 70 R CA -0.858 55.293 56.100 0.085 0.000 0.887 70 R CB 2.507 32.849 30.300 0.070 0.000 1.184 70 R HN 0.602 nan 8.270 nan 0.000 0.445 71 R N 2.345 122.911 120.500 0.110 0.000 2.340 71 R HA 0.296 4.636 4.340 -0.000 0.000 0.300 71 R C 0.246 176.608 176.300 0.104 0.000 1.069 71 R CA -0.320 55.867 56.100 0.145 0.000 0.984 71 R CB 1.054 31.421 30.300 0.112 0.000 1.003 71 R HN 0.311 nan 8.270 nan 0.000 0.459 104 A N -0.414 122.363 122.820 -0.072 0.000 2.324 104 A HA 0.684 5.004 4.320 -0.000 0.000 0.330 104 A C -0.224 177.325 177.584 -0.057 0.000 1.165 104 A CA -0.057 51.944 52.037 -0.059 0.000 0.813 104 A CB 1.060 20.029 19.000 -0.051 0.000 1.197 104 A HN 0.683 nan 8.150 nan 0.000 0.484 105 T N 1.564 116.084 114.554 -0.056 0.000 2.807 105 T HA 0.549 4.899 4.350 -0.000 0.000 0.279 105 T C -0.750 173.919 174.700 -0.052 0.000 0.993 105 T CA -0.535 61.526 62.100 -0.064 0.000 0.970 105 T CB 0.250 69.072 68.868 -0.077 0.000 0.950 105 T HN 0.557 nan 8.240 nan 0.000 0.441 106 K N 3.977 124.347 120.400 -0.050 0.000 2.450 106 K HA 0.478 4.797 4.320 -0.000 0.000 0.257 106 K C -0.824 175.750 176.600 -0.044 0.000 0.953 106 K CA -0.847 55.419 56.287 -0.036 0.000 0.844 106 K CB 2.165 34.655 32.500 -0.017 0.000 1.103 106 K HN 0.444 nan 8.250 nan 0.000 0.429 107 V N 5.483 125.370 119.914 -0.045 0.000 2.479 107 V HA 0.016 4.135 4.120 -0.000 0.000 0.281 107 V C 1.299 177.377 176.094 -0.028 0.000 1.031 107 V CA 0.230 62.498 62.300 -0.053 0.000 1.038 107 V CB 0.336 32.130 31.823 -0.049 0.000 0.981 107 V HN 0.765 nan 8.190 nan 0.000 0.478 108 L N 4.818 126.025 121.223 -0.027 0.000 2.515 108 L HA 0.317 4.657 4.340 -0.000 0.000 0.223 108 L C 0.034 176.910 176.870 0.010 0.000 1.079 108 L CA 0.573 55.424 54.840 0.019 0.000 0.857 108 L CB 0.606 42.723 42.059 0.097 0.000 1.050 108 L HN 0.447 nan 8.230 nan 0.000 0.476 109 V N 0.498 120.398 119.914 -0.023 0.000 2.711 109 V HA 0.340 4.460 4.120 -0.000 0.000 0.304 109 V C -1.191 174.880 176.094 -0.039 0.000 1.097 109 V CA -0.663 61.625 62.300 -0.020 0.000 0.906 109 V CB 2.256 34.071 31.823 -0.014 0.000 1.015 109 V HN 0.113 nan 8.190 nan 0.000 0.427 110 N N 2.414 121.105 118.700 -0.016 0.000 2.664 110 N HA 0.527 5.267 4.740 -0.000 0.000 0.257 110 N C -0.849 174.676 175.510 0.025 0.000 1.108 110 N CA 0.095 53.142 53.050 -0.006 0.000 0.822 110 N CB 1.847 40.329 38.487 -0.008 0.000 1.199 110 N HN 0.779 nan 8.380 nan 0.000 0.529 111 T N 0.541 115.117 114.554 0.036 0.000 2.804 111 T HA 0.658 5.008 4.350 -0.000 0.000 0.290 111 T C -1.391 173.342 174.700 0.055 0.000 1.099 111 T CA -0.320 61.807 62.100 0.045 0.000 1.011 111 T CB 1.118 70.003 68.868 0.029 0.000 1.291 111 T HN -0.048 nan 8.240 nan 0.000 0.523 112 V N 1.658 121.583 119.914 0.017 0.000 2.680 112 V HA 0.896 5.016 4.120 -0.000 0.000 0.309 112 V C -0.719 175.369 176.094 -0.010 0.000 1.052 112 V CA -0.468 61.806 62.300 -0.043 0.000 0.908 112 V CB 1.774 33.538 31.823 -0.099 0.000 1.001 112 V HN 0.756 nan 8.190 nan 0.000 0.431 113 V N 4.938 124.849 119.914 -0.005 0.000 3.077 113 V HA 0.494 4.613 4.120 -0.000 0.000 0.299 113 V C -2.654 173.451 176.094 0.018 0.000 1.276 113 V CA -1.412 60.909 62.300 0.034 0.000 0.993 113 V CB 3.603 35.489 31.823 0.104 0.000 1.076 113 V HN 0.776 nan 8.190 nan 0.000 0.434 114 P HA 0.366 nan 4.420 nan 0.000 0.285 114 P C -0.775 176.516 177.300 -0.015 0.000 1.259 114 P CA -0.185 62.911 63.100 -0.007 0.000 0.794 114 P CB 1.375 33.070 31.700 -0.008 0.000 0.940 115 A N 3.543 126.342 122.820 -0.036 0.000 2.492 115 A HA 0.377 4.697 4.320 -0.000 0.000 0.254 115 A C 1.083 178.619 177.584 -0.079 0.000 1.091 115 A CA 0.072 52.065 52.037 -0.074 0.000 0.768 115 A CB -0.662 18.288 19.000 -0.084 0.000 1.028 115 A HN 0.648 nan 8.150 nan 0.000 0.498 116 T N 0.060 114.552 114.554 -0.103 0.000 2.732 116 T HA 0.471 4.821 4.350 -0.000 0.000 0.287 116 T C 1.475 176.112 174.700 -0.105 0.000 0.993 116 T CA -0.011 62.037 62.100 -0.087 0.000 0.966 116 T CB 0.748 69.566 68.868 -0.083 0.000 1.047 116 T HN 1.111 nan 8.240 nan 0.000 0.527 117 A N -0.040 122.729 122.820 -0.085 0.000 1.898 117 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 117 A C 2.281 179.791 177.584 -0.123 0.000 1.181 117 A CA 1.821 53.806 52.037 -0.087 0.000 0.620 117 A CB -1.151 17.813 19.000 -0.061 0.000 0.819 117 A HN 0.932 nan 8.150 nan 0.000 0.442 118 E N 0.287 120.407 120.200 -0.134 0.000 2.106 118 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 118 E C 1.649 178.050 176.600 -0.333 0.000 0.984 118 E CA 1.202 57.491 56.400 -0.185 0.000 0.806 118 E CB -0.397 29.231 29.700 -0.121 0.000 0.750 118 E HN 0.639 nan 8.360 nan 0.000 0.458 119 I N 0.241 120.612 120.570 -0.333 0.000 2.252 119 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 119 I C 2.334 178.248 176.117 -0.338 0.000 1.102 119 I CA 0.998 62.029 61.300 -0.447 0.000 1.385 119 I CB -0.365 37.354 38.000 -0.468 0.000 1.064 119 I HN 0.167 nan 8.210 nan 0.000 0.414 120 A N 0.856 123.542 122.820 -0.223 0.000 1.877 120 A HA -0.171 4.148 4.320 -0.000 0.000 0.216 120 A C 2.583 180.072 177.584 -0.158 0.000 1.186 120 A CA 1.859 53.803 52.037 -0.154 0.000 0.620 120 A CB -0.987 17.949 19.000 -0.107 0.000 0.822 120 A HN 0.405 nan 8.150 nan 0.000 0.443 121 A N -0.003 122.715 122.820 -0.171 0.000 1.873 121 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 121 A C 2.553 180.018 177.584 -0.198 0.000 1.193 121 A CA 2.759 54.703 52.037 -0.155 0.000 0.629 121 A CB -1.223 17.690 19.000 -0.145 0.000 0.826 121 A HN 1.183 nan 8.150 nan 0.000 0.447 122 A N -1.420 121.174 122.820 -0.377 0.000 1.877 122 A HA 0.010 4.329 4.320 -0.000 0.000 0.216 122 A C 1.952 179.373 177.584 -0.271 0.000 1.186 122 A CA 1.816 53.568 52.037 -0.475 0.000 0.620 122 A CB -0.426 17.787 19.000 -1.312 0.000 0.822 122 A HN 0.441 nan 8.150 nan 0.000 0.443 123 L N -1.225 119.854 121.223 -0.240 0.000 2.509 123 L HA 0.254 4.594 4.340 -0.000 0.000 0.222 123 L C 1.562 178.397 176.870 -0.059 0.000 1.123 123 L CA 1.083 55.848 54.840 -0.125 0.000 0.856 123 L CB -0.839 41.169 42.059 -0.085 0.000 0.985 123 L HN 0.698 nan 8.230 nan 0.000 0.456 124 G N 0.377 109.144 108.800 -0.055 0.000 2.298 124 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.287 124 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.287 124 G C 0.186 175.074 174.900 -0.020 0.000 1.075 124 G CA 0.509 45.598 45.100 -0.018 0.000 0.960 124 G HN 0.484 nan 8.290 nan 0.000 0.502 125 V N -3.564 116.326 119.914 -0.039 0.000 3.158 125 V HA 1.000 5.120 4.120 -0.000 0.000 0.315 125 V C 0.629 176.700 176.094 -0.039 0.000 1.148 125 V CA -0.728 61.553 62.300 -0.031 0.000 1.042 125 V CB 1.670 33.476 31.823 -0.027 0.000 1.101 125 V HN 1.801 nan 8.190 nan 0.000 0.448 126 A N 0.327 123.128 122.820 -0.031 0.000 2.354 126 A HA 0.430 4.750 4.320 -0.000 0.000 0.269 126 A C 0.358 177.918 177.584 -0.040 0.000 1.109 126 A CA -0.355 51.662 52.037 -0.032 0.000 0.800 126 A CB -0.191 18.795 19.000 -0.024 0.000 1.045 126 A HN 0.935 nan 8.150 nan 0.000 0.489 127 E N 1.092 121.266 120.200 -0.043 0.000 2.653 127 E HA -0.081 4.269 4.350 -0.000 0.000 0.264 127 E C -0.178 176.400 176.600 -0.036 0.000 0.949 127 E CA 1.268 57.641 56.400 -0.045 0.000 0.953 127 E CB 0.113 29.790 29.700 -0.040 0.000 0.925 127 E HN 0.708 nan 8.360 nan 0.000 0.475 128 D N 0.169 120.547 120.400 -0.037 0.000 3.006 128 D HA -0.200 4.440 4.640 -0.000 0.000 0.208 128 D C 0.273 176.557 176.300 -0.026 0.000 1.116 128 D CA 1.390 55.373 54.000 -0.028 0.000 0.998 128 D CB -1.451 39.337 40.800 -0.021 0.000 1.124 128 D HN 0.506 nan 8.370 nan 0.000 0.413 129 S N -0.034 115.648 115.700 -0.029 0.000 2.589 129 S HA 0.267 4.737 4.470 -0.000 0.000 0.265 129 S C 0.196 174.778 174.600 -0.030 0.000 1.342 129 S CA -0.395 57.789 58.200 -0.027 0.000 1.005 129 S CB 2.194 65.379 63.200 -0.025 0.000 0.909 129 S HN 0.186 nan 8.310 nan 0.000 0.555 130 E N 0.143 120.320 120.200 -0.037 0.000 2.283 130 E HA 0.504 4.854 4.350 -0.000 0.000 0.278 130 E C -0.422 176.137 176.600 -0.068 0.000 1.027 130 E CA -0.755 55.612 56.400 -0.056 0.000 0.843 130 E CB 1.251 30.905 29.700 -0.076 0.000 1.062 130 E HN 0.632 nan 8.360 nan 0.000 0.401 131 V N 0.720 120.601 119.914 -0.055 0.000 3.102 131 V HA 0.437 4.557 4.120 -0.000 0.000 0.312 131 V C -0.572 175.488 176.094 -0.056 0.000 1.135 131 V CA -1.008 61.283 62.300 -0.015 0.000 1.022 131 V CB 1.859 33.745 31.823 0.105 0.000 1.056 131 V HN 0.649 nan 8.190 nan 0.000 0.436 132 H N 2.039 121.168 119.070 0.098 0.000 2.580 132 H HA 0.480 5.036 4.556 -0.000 0.000 0.322 132 H C -0.327 175.029 175.328 0.047 0.000 1.082 132 H CA -0.104 55.979 56.048 0.059 0.000 1.383 132 H CB 1.495 31.272 29.762 0.026 0.000 1.450 132 H HN 0.653 nan 8.280 nan 0.000 0.505 133 R N 4.257 124.809 120.500 0.086 0.000 2.310 133 R HA 0.390 4.730 4.340 -0.000 0.000 0.324 133 R C -0.895 175.319 176.300 -0.143 0.000 0.955 133 R CA -0.526 55.492 56.100 -0.138 0.000 0.830 133 R CB 0.355 30.604 30.300 -0.085 0.000 1.154 133 R HN 0.528 nan 8.270 nan 0.000 0.458 134 I N 3.286 123.717 120.570 -0.232 0.000 2.441 134 I HA 0.314 4.484 4.170 -0.000 0.000 0.295 134 I C -0.260 175.709 176.117 -0.248 0.000 0.994 134 I CA -0.662 60.530 61.300 -0.180 0.000 1.144 134 I CB 2.091 40.009 38.000 -0.137 0.000 1.314 134 I HN 0.527 nan 8.210 nan 0.000 0.445 135 E N 5.854 125.929 120.200 -0.209 0.000 2.224 135 E HA 0.581 4.931 4.350 -0.000 0.000 0.265 135 E C -1.232 175.189 176.600 -0.298 0.000 0.878 135 E CA -0.961 55.255 56.400 -0.307 0.000 0.759 135 E CB 2.444 32.010 29.700 -0.224 0.000 1.164 135 E HN 0.427 nan 8.360 nan 0.000 0.414 136 R N 1.503 121.752 120.500 -0.418 0.000 2.686 136 R HA 0.480 4.820 4.340 -0.000 0.000 0.286 136 R C -1.260 174.839 176.300 -0.335 0.000 0.969 136 R CA -0.870 55.053 56.100 -0.294 0.000 0.898 136 R CB 1.538 31.701 30.300 -0.227 0.000 1.183 136 R HN 0.300 nan 8.270 nan 0.000 0.456 137 L N 2.108 123.260 121.223 -0.119 0.000 2.282 137 L HA 0.475 4.814 4.340 -0.000 0.000 0.288 137 L C -0.654 176.178 176.870 -0.062 0.000 1.033 137 L CA -0.188 54.645 54.840 -0.011 0.000 0.807 137 L CB 0.910 43.031 42.059 0.102 0.000 1.209 137 L HN 0.416 nan 8.230 nan 0.000 0.423 138 R N 5.322 125.773 120.500 -0.082 0.000 2.294 138 R HA 0.607 4.947 4.340 -0.000 0.000 0.319 138 R C -1.392 174.879 176.300 -0.048 0.000 0.984 138 R CA -0.713 55.336 56.100 -0.085 0.000 0.861 138 R CB 1.260 31.485 30.300 -0.126 0.000 1.104 138 R HN 0.492 nan 8.270 nan 0.000 0.451 139 L N 1.295 122.494 121.223 -0.040 0.000 2.354 139 L HA 0.522 4.862 4.340 -0.000 0.000 0.269 139 L C 0.412 177.258 176.870 -0.041 0.000 1.005 139 L CA -0.667 54.159 54.840 -0.023 0.000 0.819 139 L CB 1.937 43.989 42.059 -0.011 0.000 1.311 139 L HN 0.598 nan 8.230 nan 0.000 0.423 140 T N -2.256 112.285 114.554 -0.023 0.000 2.809 140 T HA 0.435 4.785 4.350 -0.000 0.000 0.284 140 T C -0.072 174.623 174.700 -0.008 0.000 0.992 140 T CA -0.543 61.507 62.100 -0.083 0.000 0.957 140 T CB 0.646 69.503 68.868 -0.019 0.000 0.942 140 T HN 0.690 nan 8.240 nan 0.000 0.439 141 H N 1.790 120.862 119.070 0.004 0.000 2.791 141 H HA -0.242 4.314 4.556 -0.000 0.000 0.302 141 H C 1.588 176.917 175.328 0.002 0.000 1.198 141 H CA 1.252 57.301 56.048 0.002 0.000 1.145 141 H CB -1.699 28.064 29.762 0.003 0.000 1.385 141 H HN 1.622 nan 8.280 nan 0.000 0.409 142 G N -0.060 108.772 108.800 0.055 0.000 2.189 142 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.267 142 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.267 142 G C 0.150 175.073 174.900 0.039 0.000 0.975 142 G CA 0.895 46.018 45.100 0.038 0.000 0.644 142 G HN 0.662 nan 8.290 nan 0.000 0.537 143 E N 1.002 121.236 120.200 0.056 0.000 2.231 143 E HA 0.532 4.882 4.350 -0.000 0.000 0.277 143 E C -2.147 174.473 176.600 0.034 0.000 0.999 143 E CA -2.316 54.111 56.400 0.046 0.000 0.827 143 E CB 1.812 31.548 29.700 0.060 0.000 1.101 143 E HN 0.182 nan 8.360 nan 0.000 0.393 147 Y N 1.944 122.056 120.300 -0.314 0.000 2.356 147 Y HA 0.665 5.215 4.550 -0.000 0.000 0.334 147 Y C -0.770 175.000 175.900 -0.217 0.000 0.958 147 Y CA -0.915 57.056 58.100 -0.216 0.000 1.196 147 Y CB 1.219 39.595 38.460 -0.141 0.000 1.137 147 Y HN 0.575 nan 8.280 nan 0.000 0.485 148 L N 6.555 127.427 121.223 -0.586 0.000 2.295 148 L HA 0.422 4.762 4.340 -0.000 0.000 0.281 148 L C -0.890 175.771 176.870 -0.350 0.000 1.018 148 L CA -0.650 53.988 54.840 -0.337 0.000 0.841 148 L CB 0.667 42.476 42.059 -0.416 0.000 1.218 148 L HN 0.607 nan 8.230 nan 0.000 0.424 149 C N 2.663 121.847 119.300 -0.193 0.000 2.273 149 C HA 0.460 4.920 4.460 -0.000 0.000 0.328 149 C C 0.295 175.112 174.990 -0.288 0.000 1.275 149 C CA -0.837 58.014 59.018 -0.278 0.000 1.704 149 C CB -0.134 27.493 27.740 -0.188 0.000 2.326 149 C HN 0.709 nan 8.230 nan 0.000 0.517 150 N N 1.308 119.788 118.700 -0.367 0.000 2.272 150 N HA 0.508 5.247 4.740 -0.000 0.000 0.305 150 N C -1.706 173.534 175.510 -0.451 0.000 1.103 150 N CA -0.482 52.399 53.050 -0.283 0.000 0.791 150 N CB 2.120 40.557 38.487 -0.084 0.000 1.356 150 N HN 0.604 nan 8.380 nan 0.000 0.486 151 Y N 0.880 121.222 120.300 0.070 0.000 2.361 151 Y HA 0.480 5.029 4.550 -0.000 0.000 0.337 151 Y C -0.092 175.881 175.900 0.122 0.000 0.965 151 Y CA -0.800 57.374 58.100 0.123 0.000 1.091 151 Y CB 1.676 40.249 38.460 0.188 0.000 1.182 151 Y HN 0.120 nan 8.280 nan 0.000 0.450 152 L N 5.214 126.591 121.223 0.257 0.000 2.346 152 L HA 0.601 4.940 4.340 -0.000 0.000 0.274 152 L C -2.572 174.433 176.870 0.225 0.000 1.007 152 L CA -2.251 52.707 54.840 0.197 0.000 0.818 152 L CB 2.190 44.322 42.059 0.122 0.000 1.284 152 L HN 0.336 nan 8.230 nan 0.000 0.424 153 P HA 0.244 nan 4.420 nan 0.000 0.274 153 P C -2.652 174.753 177.300 0.176 0.000 1.237 153 P CA -1.575 61.596 63.100 0.118 0.000 0.793 153 P CB -0.407 31.331 31.700 0.063 0.000 0.977 154 P HA 0.092 nan 4.420 nan 0.000 0.269 154 P C 0.644 178.024 177.300 0.134 0.000 1.209 154 P CA 1.011 64.195 63.100 0.140 0.000 0.776 154 P CB -0.167 31.558 31.700 0.042 0.000 0.876 155 G N 1.674 110.573 108.800 0.166 0.000 2.333 155 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.296 155 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.296 155 G C 0.252 175.181 174.900 0.048 0.000 1.059 155 G CA 0.024 45.176 45.100 0.087 0.000 1.050 155 G HN 0.499 nan 8.290 nan 0.000 0.508 156 L N -1.940 119.302 121.223 0.031 0.000 2.588 156 L HA 0.389 4.729 4.340 -0.000 0.000 0.194 156 L C 0.873 177.727 176.870 -0.026 0.000 1.070 156 L CA 0.633 55.475 54.840 0.003 0.000 0.852 156 L CB 0.552 42.614 42.059 0.004 0.000 1.199 156 L HN 0.207 nan 8.230 nan 0.000 0.486 157 V N -0.857 119.017 119.914 -0.067 0.000 3.114 157 V HA 0.263 4.382 4.120 -0.000 0.000 0.308 157 V C -1.725 174.298 176.094 -0.120 0.000 1.168 157 V CA -0.954 61.297 62.300 -0.082 0.000 1.015 157 V CB 2.245 34.017 31.823 -0.084 0.000 1.050 157 V HN 0.090 nan 8.190 nan 0.000 0.433 158 D N 1.885 122.235 120.400 -0.083 0.000 2.313 158 D HA 0.487 5.127 4.640 -0.000 0.000 0.239 158 D C 0.143 176.387 176.300 -0.094 0.000 1.142 158 D CA -0.230 53.722 54.000 -0.080 0.000 0.847 158 D CB 1.285 42.060 40.800 -0.041 0.000 1.082 158 D HN 0.297 nan 8.370 nan 0.000 0.480 159 L N 1.476 122.624 121.223 -0.124 0.000 2.685 159 L HA 0.188 4.527 4.340 -0.000 0.000 0.233 159 L C -0.050 176.781 176.870 -0.066 0.000 1.173 159 L CA -0.208 54.562 54.840 -0.118 0.000 0.961 159 L CB -0.637 41.311 42.059 -0.185 0.000 1.217 159 L HN 0.251 nan 8.230 nan 0.000 0.478 160 D N 1.318 121.690 120.400 -0.046 0.000 2.662 160 D HA 0.012 4.652 4.640 -0.000 0.000 0.233 160 D C 0.710 176.993 176.300 -0.029 0.000 1.129 160 D CA 0.593 54.575 54.000 -0.029 0.000 0.851 160 D CB 0.450 41.237 40.800 -0.021 0.000 1.152 160 D HN 0.242 nan 8.370 nan 0.000 0.507 161 T N 0.521 115.060 114.554 -0.025 0.000 2.946 161 T HA 0.380 4.730 4.350 -0.000 0.000 0.312 161 T C 1.430 176.116 174.700 -0.023 0.000 1.066 161 T CA -0.183 61.901 62.100 -0.026 0.000 1.138 161 T CB 1.266 70.122 68.868 -0.020 0.000 1.014 161 T HN 0.633 nan 8.240 nan 0.000 0.544 162 G N 2.005 110.790 108.800 -0.026 0.000 3.047 162 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.203 162 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.203 162 G C 1.044 175.930 174.900 -0.023 0.000 1.444 162 G CA 0.277 45.364 45.100 -0.022 0.000 1.020 162 G HN 0.631 nan 8.290 nan 0.000 0.563 163 Q N 0.503 120.289 119.800 -0.023 0.000 2.152 163 Q HA 0.004 4.344 4.340 -0.000 0.000 0.206 163 Q C 2.736 178.719 176.000 -0.027 0.000 0.985 163 Q CA 1.586 57.375 55.803 -0.023 0.000 0.863 163 Q CB -0.058 28.666 28.738 -0.023 0.000 0.904 163 Q HN 0.663 nan 8.270 nan 0.000 0.422 164 L N 0.320 121.523 121.223 -0.034 0.000 2.291 164 L HA -0.134 4.206 4.340 -0.000 0.000 0.214 164 L C 1.858 178.701 176.870 -0.046 0.000 1.120 164 L CA 0.813 55.627 54.840 -0.043 0.000 0.799 164 L CB -0.031 41.997 42.059 -0.052 0.000 0.925 164 L HN 0.193 nan 8.230 nan 0.000 0.446 165 E N -0.555 119.622 120.200 -0.039 0.000 2.385 165 E HA -0.024 4.325 4.350 -0.000 0.000 0.194 165 E C 2.089 178.669 176.600 -0.034 0.000 1.013 165 E CA 0.623 57.000 56.400 -0.038 0.000 0.866 165 E CB 0.158 29.838 29.700 -0.032 0.000 0.832 165 E HN 0.476 nan 8.360 nan 0.000 0.500 166 A N 1.305 124.108 122.820 -0.028 0.000 1.850 166 A HA -0.003 4.317 4.320 -0.000 0.000 0.212 166 A C 1.605 179.175 177.584 -0.024 0.000 1.208 166 A CA 1.320 53.343 52.037 -0.023 0.000 0.609 166 A CB -0.189 18.800 19.000 -0.018 0.000 0.860 166 A HN 0.287 nan 8.150 nan 0.000 0.448 167 T N -3.829 110.711 114.554 -0.023 0.000 2.916 167 T HA 0.595 4.945 4.350 -0.000 0.000 0.292 167 T C 0.400 175.086 174.700 -0.023 0.000 1.064 167 T CA -0.120 61.969 62.100 -0.018 0.000 1.011 167 T CB 1.262 70.126 68.868 -0.006 0.000 1.152 167 T HN 0.763 nan 8.240 nan 0.000 0.510 168 G N 0.318 109.107 108.800 -0.018 0.000 2.614 168 G HA2 0.366 4.325 3.960 -0.000 0.000 0.239 168 G HA3 0.366 4.325 3.960 -0.000 0.000 0.239 168 G C 0.732 175.640 174.900 0.013 0.000 1.240 168 G CA -0.433 44.652 45.100 -0.024 0.000 0.842 168 G HN 0.813 nan 8.290 nan 0.000 0.584 169 L N 1.132 122.362 121.223 0.013 0.000 2.093 169 L HA -0.007 4.332 4.340 -0.000 0.000 0.208 169 L C 2.323 179.317 176.870 0.207 0.000 1.085 169 L CA 1.549 56.434 54.840 0.075 0.000 0.755 169 L CB -0.668 41.428 42.059 0.062 0.000 0.904 169 L HN 0.596 nan 8.230 nan 0.000 0.435 170 Y N 0.388 120.680 120.300 -0.013 0.000 2.181 170 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 170 Y C 2.736 178.635 175.900 -0.002 0.000 1.146 170 Y CA 1.264 59.363 58.100 -0.001 0.000 1.164 170 Y CB -0.541 37.924 38.460 0.009 0.000 0.982 170 Y HN 0.230 nan 8.280 nan 0.000 0.515 171 R N -0.421 120.176 120.500 0.162 0.000 2.115 171 R HA -0.045 4.295 4.340 -0.000 0.000 0.230 171 R C 1.008 177.335 176.300 0.045 0.000 1.111 171 R CA 0.301 56.450 56.100 0.082 0.000 0.976 171 R CB -0.529 29.806 30.300 0.057 0.000 0.870 171 R HN 0.243 nan 8.270 nan 0.000 0.445 175 A N 1.215 124.035 122.820 0.001 0.000 1.978 175 A HA -0.027 4.293 4.320 -0.000 0.000 0.220 175 A C 1.895 179.476 177.584 -0.005 0.000 1.170 175 A CA 2.041 54.078 52.037 -0.000 0.000 0.636 175 A CB -0.382 18.619 19.000 0.001 0.000 0.810 175 A HN 0.359 nan 8.150 nan 0.000 0.448 176 A N -1.815 120.999 122.820 -0.010 0.000 2.278 176 A HA 0.433 4.753 4.320 -0.000 0.000 0.212 176 A C 1.640 179.218 177.584 -0.010 0.000 1.213 176 A CA 1.058 53.088 52.037 -0.012 0.000 0.840 176 A CB -1.021 17.968 19.000 -0.019 0.000 0.866 176 A HN 1.911 nan 8.150 nan 0.000 0.489 177 G N -0.433 108.361 108.800 -0.009 0.000 2.136 177 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.242 177 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.242 177 G C -0.013 174.881 174.900 -0.010 0.000 0.989 177 G CA 0.121 45.217 45.100 -0.007 0.000 0.682 177 G HN 0.374 nan 8.290 nan 0.000 0.522 178 I N 2.054 122.613 120.570 -0.017 0.000 2.529 178 I HA 0.308 4.478 4.170 -0.000 0.000 0.284 178 I C 1.189 177.291 176.117 -0.025 0.000 1.082 178 I CA 0.258 61.544 61.300 -0.023 0.000 1.406 178 I CB 0.401 38.377 38.000 -0.039 0.000 1.405 178 I HN 0.298 nan 8.210 nan 0.000 0.548 179 T N 5.236 119.782 114.554 -0.012 0.000 2.767 179 T HA 0.640 4.990 4.350 -0.000 0.000 0.288 179 T C -0.244 174.456 174.700 0.001 0.000 0.963 179 T CA -0.776 61.325 62.100 0.002 0.000 1.019 179 T CB 0.984 69.864 68.868 0.019 0.000 0.923 179 T HN 0.352 nan 8.240 nan 0.000 0.468 180 L N 3.817 125.028 121.223 -0.021 0.000 2.265 180 L HA 0.372 4.712 4.340 -0.000 0.000 0.289 180 L C 1.280 178.185 176.870 0.058 0.000 1.033 180 L CA -0.850 53.961 54.840 -0.049 0.000 0.814 180 L CB 0.906 42.825 42.059 -0.234 0.000 1.203 180 L HN 0.848 nan 8.230 nan 0.000 0.423 181 H N 1.799 120.877 119.070 0.013 0.000 2.481 181 H HA 0.194 4.750 4.556 -0.000 0.000 0.291 181 H C 0.411 175.773 175.328 0.056 0.000 1.009 181 H CA 0.687 56.755 56.048 0.032 0.000 1.282 181 H CB 1.259 31.041 29.762 0.035 0.000 1.457 181 H HN 0.689 nan 8.280 nan 0.000 0.525 182 S N -0.274 115.503 115.700 0.128 0.000 2.705 182 S HA 0.767 5.237 4.470 -0.000 0.000 0.280 182 S C -1.253 173.502 174.600 0.258 0.000 1.174 182 S CA -0.317 57.945 58.200 0.104 0.000 0.823 182 S CB 2.626 65.868 63.200 0.070 0.000 1.162 182 S HN 0.432 nan 8.310 nan 0.000 0.487 183 A N 0.800 123.763 122.820 0.238 0.000 2.574 183 A HA 0.818 5.138 4.320 -0.000 0.000 0.297 183 A C -0.940 176.792 177.584 0.246 0.000 1.062 183 A CA -0.988 51.225 52.037 0.293 0.000 0.686 183 A CB 1.435 20.563 19.000 0.212 0.000 1.285 183 A HN 1.123 nan 8.150 nan 0.000 0.403 184 R N 1.987 122.671 120.500 0.307 0.000 2.387 184 R HA 0.688 5.028 4.340 -0.000 0.000 0.314 184 R C -1.374 175.011 176.300 0.142 0.000 0.958 184 R CA -0.434 55.785 56.100 0.199 0.000 0.846 184 R CB 1.340 31.775 30.300 0.226 0.000 1.147 184 R HN 0.734 nan 8.270 nan 0.000 0.447 185 Q N 1.798 121.637 119.800 0.066 0.000 2.375 185 Q HA 0.371 4.711 4.340 -0.000 0.000 0.271 185 Q C -1.144 174.853 176.000 -0.006 0.000 1.074 185 Q CA -1.020 54.795 55.803 0.020 0.000 0.808 185 Q CB 2.877 31.589 28.738 -0.044 0.000 1.327 185 Q HN 0.877 nan 8.270 nan 0.000 0.441 186 S N 1.649 117.346 115.700 -0.005 0.000 2.557 186 S HA 0.705 5.175 4.470 -0.000 0.000 0.291 186 S C -0.546 174.032 174.600 -0.036 0.000 1.116 186 S CA -0.704 57.490 58.200 -0.010 0.000 0.992 186 S CB 1.029 64.248 63.200 0.032 0.000 1.028 186 S HN 0.507 nan 8.310 nan 0.000 0.484 187 I N 2.294 122.828 120.570 -0.060 0.000 2.433 187 I HA 0.760 4.930 4.170 -0.000 0.000 0.292 187 I C 0.652 176.784 176.117 0.025 0.000 1.001 187 I CA -0.408 60.852 61.300 -0.066 0.000 1.119 187 I CB 2.013 39.866 38.000 -0.245 0.000 1.289 187 I HN 0.944 nan 8.210 nan 0.000 0.438 188 G N 3.724 112.575 108.800 0.085 0.000 2.827 188 G HA2 0.880 4.840 3.960 -0.000 0.000 0.296 188 G HA3 0.880 4.840 3.960 -0.000 0.000 0.296 188 G C -2.016 172.964 174.900 0.133 0.000 1.362 188 G CA -0.631 44.526 45.100 0.096 0.000 0.809 188 G HN 0.764 nan 8.290 nan 0.000 0.522 189 A N -0.423 122.462 122.820 0.109 0.000 2.486 189 A HA 0.914 5.234 4.320 -0.000 0.000 0.300 189 A C -0.588 177.049 177.584 0.089 0.000 1.048 189 A CA -0.586 51.520 52.037 0.114 0.000 0.696 189 A CB 1.829 20.890 19.000 0.102 0.000 1.278 189 A HN 0.620 nan 8.150 nan 0.000 0.405 190 R N 0.313 120.865 120.500 0.088 0.000 2.774 190 R HA 0.687 5.026 4.340 -0.000 0.000 0.272 190 R C -0.546 175.789 176.300 0.058 0.000 1.000 190 R CA -0.685 55.456 56.100 0.068 0.000 0.906 190 R CB 2.432 32.773 30.300 0.067 0.000 1.227 190 R HN 1.001 nan 8.270 nan 0.000 0.468 191 A N 1.408 124.255 122.820 0.045 0.000 2.409 191 A HA 0.525 4.845 4.320 -0.000 0.000 0.262 191 A C 0.034 177.637 177.584 0.032 0.000 1.113 191 A CA -0.178 51.881 52.037 0.036 0.000 0.790 191 A CB 0.494 19.512 19.000 0.028 0.000 1.046 191 A HN 0.726 nan 8.150 nan 0.000 0.496 192 A N 2.727 125.563 122.820 0.027 0.000 2.440 192 A HA 0.529 4.849 4.320 -0.000 0.000 0.251 192 A C 0.830 178.418 177.584 0.007 0.000 1.089 192 A CA 0.540 52.587 52.037 0.016 0.000 0.779 192 A CB -0.069 18.936 19.000 0.009 0.000 1.022 192 A HN 1.240 nan 8.150 nan 0.000 0.492 193 T N 1.228 115.783 114.554 0.003 0.000 2.816 193 T HA 0.239 4.589 4.350 -0.000 0.000 0.282 193 T C 1.596 176.285 174.700 -0.017 0.000 0.993 193 T CA 0.292 62.390 62.100 -0.003 0.000 0.994 193 T CB 0.647 69.517 68.868 0.002 0.000 1.025 193 T HN 0.590 nan 8.240 nan 0.000 0.529 194 S N 1.923 117.612 115.700 -0.017 0.000 2.389 194 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 194 S C 2.116 176.689 174.600 -0.045 0.000 1.052 194 S CA 1.867 60.052 58.200 -0.026 0.000 1.053 194 S CB -1.105 62.084 63.200 -0.019 0.000 0.886 194 S HN 0.913 nan 8.310 nan 0.000 0.456 195 G N 2.053 110.823 108.800 -0.049 0.000 2.511 195 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 195 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 195 G C 1.255 176.074 174.900 -0.136 0.000 1.218 195 G CA 1.078 46.131 45.100 -0.078 0.000 0.788 195 G HN 0.724 nan 8.290 nan 0.000 0.560 196 E N 0.860 120.983 120.200 -0.128 0.000 2.152 196 E HA 0.099 4.449 4.350 -0.000 0.000 0.192 196 E C 2.637 179.155 176.600 -0.136 0.000 0.983 196 E CA 0.861 57.151 56.400 -0.182 0.000 0.818 196 E CB -0.376 29.263 29.700 -0.102 0.000 0.758 196 E HN 0.365 nan 8.360 nan 0.000 0.467 197 A N 2.065 124.837 122.820 -0.080 0.000 1.883 197 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 197 A C 2.093 179.636 177.584 -0.068 0.000 1.186 197 A CA 1.758 53.762 52.037 -0.055 0.000 0.624 197 A CB -0.495 18.486 19.000 -0.032 0.000 0.822 197 A HN 0.284 nan 8.150 nan 0.000 0.444 198 E N -0.578 119.573 120.200 -0.082 0.000 2.031 198 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 198 E C 2.295 178.830 176.600 -0.108 0.000 0.994 198 E CA 1.189 57.541 56.400 -0.081 0.000 0.800 198 E CB -0.199 29.456 29.700 -0.075 0.000 0.752 198 E HN 0.566 nan 8.360 nan 0.000 0.447 199 R N 0.233 120.622 120.500 -0.185 0.000 2.185 199 R HA -0.148 4.192 4.340 -0.000 0.000 0.247 199 R C 2.141 178.348 176.300 -0.155 0.000 1.159 199 R CA 1.022 56.973 56.100 -0.248 0.000 0.988 199 R CB -0.201 29.741 30.300 -0.597 0.000 0.871 199 R HN 0.211 nan 8.270 nan 0.000 0.458 200 L N -1.626 119.526 121.223 -0.119 0.000 2.609 200 L HA 0.262 4.602 4.340 -0.000 0.000 0.230 200 L C 0.805 177.658 176.870 -0.029 0.000 1.087 200 L CA 0.249 55.055 54.840 -0.056 0.000 0.874 200 L CB 0.730 42.763 42.059 -0.044 0.000 1.114 200 L HN 0.449 nan 8.230 nan 0.000 0.488 201 G N 1.158 109.938 108.800 -0.035 0.000 2.207 201 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 201 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 201 G C -0.299 174.594 174.900 -0.011 0.000 1.053 201 G CA -0.109 44.980 45.100 -0.019 0.000 0.764 201 G HN 0.320 nan 8.290 nan 0.000 0.495 202 E N -0.187 120.003 120.200 -0.017 0.000 2.367 202 E HA 0.526 4.876 4.350 -0.000 0.000 0.273 202 E C -0.840 175.753 176.600 -0.010 0.000 0.903 202 E CA -0.914 55.482 56.400 -0.007 0.000 0.764 202 E CB 1.295 30.995 29.700 -0.001 0.000 1.252 202 E HN 0.082 nan 8.360 nan 0.000 0.446 203 D N 1.448 121.846 120.400 -0.003 0.000 2.389 203 D HA 0.260 4.900 4.640 -0.000 0.000 0.247 203 D C -0.425 175.873 176.300 -0.003 0.000 1.128 203 D CA -0.056 53.942 54.000 -0.004 0.000 0.884 203 D CB 1.095 41.895 40.800 0.001 0.000 1.194 203 D HN 0.516 nan 8.370 nan 0.000 0.441 204 A N 1.337 124.153 122.820 -0.006 0.000 2.566 204 A HA 0.425 4.744 4.320 -0.000 0.000 0.245 204 A C 1.476 179.062 177.584 0.003 0.000 1.056 204 A CA 0.724 52.759 52.037 -0.004 0.000 0.757 204 A CB -0.346 18.650 19.000 -0.006 0.000 0.979 204 A HN 0.858 nan 8.150 nan 0.000 0.508 205 G N 1.057 109.862 108.800 0.008 0.000 2.238 205 G HA2 0.176 4.136 3.960 -0.000 0.000 0.217 205 G HA3 0.176 4.136 3.960 -0.000 0.000 0.217 205 G C 0.608 175.519 174.900 0.018 0.000 0.996 205 G CA 0.248 45.356 45.100 0.013 0.000 0.632 205 G HN 2.220 nan 8.290 nan 0.000 0.503 206 A N 2.384 125.215 122.820 0.017 0.000 2.488 206 A HA 0.603 4.923 4.320 -0.000 0.000 0.249 206 A C -1.191 176.413 177.584 0.033 0.000 1.083 206 A CA -0.348 51.703 52.037 0.023 0.000 0.768 206 A CB 0.011 19.023 19.000 0.019 0.000 1.017 206 A HN 0.324 nan 8.150 nan 0.000 0.496 207 P HA 0.108 nan 4.420 nan 0.000 0.262 207 P C -0.805 176.537 177.300 0.070 0.000 1.182 207 P CA 0.699 63.832 63.100 0.054 0.000 0.761 207 P CB 0.426 32.158 31.700 0.053 0.000 0.795 208 L N 2.879 124.153 121.223 0.085 0.000 2.341 208 L HA 0.421 4.761 4.340 -0.000 0.000 0.267 208 L C 0.223 177.192 176.870 0.165 0.000 1.009 208 L CA -1.447 53.462 54.840 0.116 0.000 0.819 208 L CB 2.016 44.132 42.059 0.095 0.000 1.323 208 L HN 0.223 nan 8.230 nan 0.000 0.425 209 L N 2.040 123.408 121.223 0.241 0.000 2.305 209 L HA 0.454 4.794 4.340 -0.000 0.000 0.281 209 L C 0.367 177.499 176.870 0.437 0.000 1.085 209 L CA 0.420 55.461 54.840 0.336 0.000 0.813 209 L CB 1.257 43.545 42.059 0.382 0.000 1.157 209 L HN 0.788 nan 8.230 nan 0.000 0.436 213 R N 1.711 122.141 120.500 -0.116 0.000 2.604 213 R HA 0.568 4.907 4.340 -0.000 0.000 0.281 213 R C -1.552 174.826 176.300 0.130 0.000 1.020 213 R CA -0.327 55.797 56.100 0.040 0.000 0.899 213 R CB 2.060 32.399 30.300 0.065 0.000 1.205 213 R HN 0.467 nan 8.270 nan 0.000 0.450 214 T N 2.574 117.244 114.554 0.194 0.000 2.807 214 T HA 0.363 4.713 4.350 -0.000 0.000 0.279 214 T C -0.749 173.890 174.700 -0.103 0.000 0.993 214 T CA -0.453 61.691 62.100 0.073 0.000 0.970 214 T CB 1.751 70.609 68.868 -0.017 0.000 0.950 214 T HN 0.487 nan 8.240 nan 0.000 0.441 215 T N 3.662 118.078 114.554 -0.230 0.000 2.797 215 T HA 0.654 5.003 4.350 -0.000 0.000 0.279 215 T C -0.729 173.723 174.700 -0.414 0.000 0.991 215 T CA -0.457 61.545 62.100 -0.163 0.000 0.979 215 T CB 0.310 69.153 68.868 -0.041 0.000 0.943 215 T HN 0.328 nan 8.240 nan 0.000 0.444 216 F N 1.977 121.952 119.950 0.041 0.000 2.507 216 F HA 0.512 5.038 4.527 -0.000 0.000 0.327 216 F C 0.760 176.579 175.800 0.033 0.000 1.068 216 F CA -1.382 56.641 58.000 0.039 0.000 0.965 216 F CB 1.115 40.147 39.000 0.054 0.000 1.192 216 F HN 0.530 nan 8.300 nan 0.000 0.476 217 D N -0.671 119.851 120.400 0.204 0.000 2.511 217 D HA 0.122 4.762 4.640 -0.000 0.000 0.276 217 D C 0.516 176.872 176.300 0.094 0.000 1.220 217 D CA -0.355 53.716 54.000 0.118 0.000 1.077 217 D CB 0.165 40.995 40.800 0.049 0.000 1.126 217 D HN 0.390 nan 8.370 nan 0.000 0.583 218 D N -1.258 119.147 120.400 0.010 0.000 2.203 218 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 218 D C 1.631 177.853 176.300 -0.131 0.000 0.997 218 D CA 2.362 56.282 54.000 -0.132 0.000 0.863 218 D CB -0.408 40.338 40.800 -0.090 0.000 0.928 218 D HN 0.651 nan 8.370 nan 0.000 0.458 219 T N -4.210 110.320 114.554 -0.040 0.000 3.069 219 T HA 0.378 4.728 4.350 -0.000 0.000 0.252 219 T C 1.444 176.145 174.700 0.002 0.000 1.053 219 T CA 0.481 62.564 62.100 -0.028 0.000 0.964 219 T CB 0.537 69.401 68.868 -0.007 0.000 1.005 219 T HN 0.178 nan 8.240 nan 0.000 0.532 220 G N 1.774 110.597 108.800 0.038 0.000 2.149 220 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.235 220 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.235 220 G C -0.075 174.941 174.900 0.193 0.000 1.018 220 G CA -0.333 44.805 45.100 0.063 0.000 0.728 220 G HN 0.681 nan 8.290 nan 0.000 0.508 221 R N 0.021 120.657 120.500 0.227 0.000 2.474 221 R HA 0.687 5.027 4.340 -0.000 0.000 0.295 221 R C 0.693 177.133 176.300 0.233 0.000 0.980 221 R CA -0.086 56.149 56.100 0.226 0.000 0.934 221 R CB 1.422 31.782 30.300 0.100 0.000 1.101 221 R HN 0.520 nan 8.270 nan 0.000 0.469 222 A N 1.906 124.785 122.820 0.099 0.000 2.498 222 A HA 0.120 4.440 4.320 -0.000 0.000 0.239 222 A C 0.720 178.222 177.584 -0.136 0.000 1.068 222 A CA -0.187 51.670 52.037 -0.300 0.000 0.766 222 A CB 0.713 19.521 19.000 -0.320 0.000 1.003 222 A HN 0.590 nan 8.150 nan 0.000 0.497 223 V N 1.035 120.848 119.914 -0.169 0.000 3.497 223 V HA 0.268 4.388 4.120 -0.000 0.000 0.272 223 V C 0.136 176.210 176.094 -0.033 0.000 1.474 223 V CA 1.047 63.306 62.300 -0.068 0.000 1.025 223 V CB 0.262 32.048 31.823 -0.063 0.000 0.820 223 V HN 0.950 nan 8.190 nan 0.000 0.437 224 E N -0.097 120.076 120.200 -0.045 0.000 2.422 224 E HA 0.210 4.559 4.350 -0.000 0.000 0.289 224 E C -2.311 174.361 176.600 0.120 0.000 0.985 224 E CA -0.444 55.991 56.400 0.057 0.000 0.812 224 E CB 2.122 31.866 29.700 0.072 0.000 1.226 224 E HN 0.018 nan 8.360 nan 0.000 0.419 225 F N 2.450 122.418 119.950 0.029 0.000 2.518 225 F HA 0.762 5.289 4.527 -0.000 0.000 0.323 225 F C -0.478 175.375 175.800 0.089 0.000 1.129 225 F CA -0.312 57.708 58.000 0.034 0.000 0.920 225 F CB 1.921 40.941 39.000 0.033 0.000 1.160 225 F HN 0.432 nan 8.300 nan 0.000 0.440 226 G N 2.439 110.823 108.800 -0.693 0.000 2.495 226 G HA2 0.526 4.486 3.960 -0.000 0.000 0.318 226 G HA3 0.526 4.486 3.960 -0.000 0.000 0.318 226 G C -1.566 172.600 174.900 -1.224 0.000 1.257 226 G CA -0.824 43.810 45.100 -0.777 0.000 0.962 226 G HN 0.684 nan 8.290 nan 0.000 0.483 227 T N 0.904 114.858 114.554 -1.000 0.000 2.906 227 T HA 0.565 4.915 4.350 -0.000 0.000 0.302 227 T C -0.981 173.442 174.700 -0.461 0.000 1.002 227 T CA -0.496 61.212 62.100 -0.654 0.000 0.988 227 T CB 0.036 68.723 68.868 -0.302 0.000 0.972 227 T HN 0.614 nan 8.240 nan 0.000 0.447 228 H N 1.372 120.367 119.070 -0.125 0.000 2.747 228 H HA 0.696 5.251 4.556 -0.000 0.000 0.371 228 H C -0.067 175.124 175.328 -0.227 0.000 1.161 228 H CA -1.147 54.760 56.048 -0.235 0.000 1.167 228 H CB 1.984 31.565 29.762 -0.302 0.000 1.732 228 H HN 0.567 nan 8.280 nan 0.000 0.544 229 T N -0.347 114.058 114.554 -0.249 0.000 2.876 229 T HA 0.560 4.909 4.350 -0.000 0.000 0.289 229 T C -1.255 173.153 174.700 -0.486 0.000 1.014 229 T CA -0.968 61.021 62.100 -0.186 0.000 0.986 229 T CB 1.100 69.961 68.868 -0.012 0.000 1.021 229 T HN 0.437 nan 8.240 nan 0.000 0.458 230 Y N -0.003 120.325 120.300 0.047 0.000 2.442 230 Y HA 0.501 5.051 4.550 -0.000 0.000 0.344 230 Y C 0.517 176.442 175.900 0.042 0.000 0.976 230 Y CA -1.412 56.676 58.100 -0.019 0.000 1.040 230 Y CB 1.789 40.197 38.460 -0.086 0.000 1.228 230 Y HN 0.489 nan 8.280 nan 0.000 0.451 231 R N 4.441 125.041 120.500 0.167 0.000 2.402 231 R HA 0.076 4.416 4.340 -0.000 0.000 0.331 231 R C -1.831 174.561 176.300 0.154 0.000 1.040 231 R CA -1.221 54.956 56.100 0.128 0.000 0.980 231 R CB 0.290 30.642 30.300 0.086 0.000 0.967 231 R HN 0.457 nan 8.270 nan 0.000 0.440 232 P HA -0.183 nan 4.420 nan 0.000 0.219 232 P C 0.952 178.297 177.300 0.074 0.000 1.146 232 P CA 1.239 64.408 63.100 0.114 0.000 0.808 232 P CB 0.230 31.988 31.700 0.097 0.000 0.779 233 S N -1.694 114.045 115.700 0.065 0.000 2.561 233 S HA 0.071 4.541 4.470 -0.000 0.000 0.225 233 S C 1.842 176.471 174.600 0.049 0.000 0.977 233 S CA 0.162 58.388 58.200 0.044 0.000 0.926 233 S CB -0.428 62.794 63.200 0.036 0.000 0.769 233 S HN 0.024 nan 8.310 nan 0.000 0.533 234 R N -1.130 119.419 120.500 0.081 0.000 2.469 234 R HA 0.378 4.718 4.340 -0.000 0.000 0.250 234 R C -1.108 175.279 176.300 0.145 0.000 0.909 234 R CA 0.091 56.251 56.100 0.099 0.000 1.050 234 R CB 0.673 31.036 30.300 0.106 0.000 1.256 234 R HN 0.548 nan 8.270 nan 0.000 0.550 235 Y N 0.018 120.296 120.300 -0.038 0.000 2.552 235 Y HA 0.352 4.902 4.550 -0.000 0.000 0.337 235 Y C -1.260 174.527 175.900 -0.189 0.000 1.094 235 Y CA -0.868 57.159 58.100 -0.122 0.000 1.028 235 Y CB 1.791 40.177 38.460 -0.124 0.000 1.321 235 Y HN 0.008 nan 8.280 nan 0.000 0.456 236 S N 2.986 118.098 115.700 -0.980 0.000 2.570 236 S HA 0.632 5.102 4.470 -0.000 0.000 0.270 236 S C -1.758 172.262 174.600 -0.968 0.000 1.149 236 S CA -0.877 56.897 58.200 -0.711 0.000 0.837 236 S CB 1.219 64.248 63.200 -0.285 0.000 1.124 236 S HN 0.415 nan 8.310 nan 0.000 0.465 237 F N 1.793 121.572 119.950 -0.284 0.000 2.444 237 F HA 0.445 4.971 4.527 -0.001 0.000 0.360 237 F C 0.930 176.705 175.800 -0.042 0.000 1.106 237 F CA -0.006 57.944 58.000 -0.083 0.000 1.170 237 F CB 0.748 39.835 39.000 0.144 0.000 1.113 237 F HN 0.454 nan 8.300 nan 0.000 0.521 238 E N 5.489 125.746 120.200 0.095 0.000 2.176 238 E HA 0.469 4.819 4.350 -0.000 0.000 0.267 238 E C -0.849 175.846 176.600 0.159 0.000 0.893 238 E CA -0.458 55.921 56.400 -0.035 0.000 0.761 238 E CB 2.230 31.866 29.700 -0.106 0.000 1.133 238 E HN 0.457 nan 8.360 nan 0.000 0.409 239 F N -0.608 119.347 119.950 0.009 0.000 2.745 239 F HA 0.492 5.019 4.527 0.000 0.000 0.316 239 F C -0.840 174.963 175.800 0.005 0.000 1.155 239 F CA -1.223 56.784 58.000 0.013 0.000 0.937 239 F CB 1.453 40.470 39.000 0.028 0.000 1.361 239 F HN 0.170 nan 8.300 nan 0.000 0.472 240 Q N 1.455 121.396 119.800 0.235 0.000 2.353 240 Q HA 0.643 4.983 4.340 -0.000 0.000 0.268 240 Q C -2.176 173.944 176.000 0.200 0.000 1.045 240 Q CA -0.953 54.927 55.803 0.127 0.000 0.811 240 Q CB 2.182 30.962 28.738 0.070 0.000 1.305 240 Q HN 0.756 nan 8.270 nan 0.000 0.447 241 L N 3.988 125.303 121.223 0.154 0.000 2.317 241 L HA 0.560 4.899 4.340 -0.000 0.000 0.281 241 L C -0.886 176.027 176.870 0.071 0.000 1.024 241 L CA -0.273 54.645 54.840 0.130 0.000 0.810 241 L CB 1.637 43.779 42.059 0.138 0.000 1.240 241 L HN 0.623 nan 8.230 nan 0.000 0.427 242 L N 3.324 124.580 121.223 0.054 0.000 2.409 242 L HA 0.507 4.847 4.340 -0.000 0.000 0.272 242 L C -0.597 176.290 176.870 0.028 0.000 0.980 242 L CA -0.892 53.970 54.840 0.036 0.000 0.826 242 L CB 2.204 44.282 42.059 0.032 0.000 1.268 242 L HN 0.121 nan 8.230 nan 0.000 0.407 243 V N 3.222 123.150 119.914 0.022 0.000 2.446 243 V HA 0.179 4.299 4.120 -0.000 0.000 0.276 243 V C 0.236 176.338 176.094 0.014 0.000 1.030 243 V CA 0.052 62.362 62.300 0.017 0.000 1.033 243 V CB 0.857 32.689 31.823 0.014 0.000 0.993 243 V HN 0.588 nan 8.190 nan 0.000 0.477 244 R N 5.742 126.249 120.500 0.013 0.000 2.337 244 R HA 0.534 4.874 4.340 -0.000 0.000 0.319 244 R C -2.029 174.277 176.300 0.009 0.000 0.954 244 R CA -1.290 54.816 56.100 0.011 0.000 0.840 244 R CB 0.925 31.232 30.300 0.011 0.000 1.164 244 R HN 0.560 nan 8.270 nan 0.000 0.472 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 63.104 63.100 0.007 0.000 0.800 245 P CB 0.000 31.704 31.700 0.006 0.000 0.726