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 3l82_1_A DATA FIRST_RESID 64 DATA SEQUENCE AGLVAEAEAV AAGWXLDFLC LSLCRAFRDG RSEDFRRTRN SAEAIIHGLS DATA SEQUENCE SLTACQLRTI YICQFLTRIA AGKTLDAQFE NDERITPLES ALXIWGSIEK DATA SEQUENCE EHDKLHEEIQ NLIKIQAIAV CXENGNFKEA EEVFERIFGD PNSHXPFKSK DATA SEQUENCE LLXIISQKDT FHSFFQHFSY NHXXEKIKSY VNYVLSEKSS TFLXKAAAKV DATA SEQUENCE VES 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 64 A HA 0.000 nan 4.320 nan 0.000 0.244 64 A C 0.000 177.573 177.584 -0.019 0.000 1.274 64 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 64 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 65 G N 0.541 109.329 108.800 -0.020 0.000 2.653 65 G HA2 0.021 3.981 3.960 0.001 0.000 0.212 65 G HA3 0.021 3.981 3.960 0.001 0.000 0.212 65 G C 1.072 175.954 174.900 -0.030 0.000 1.138 65 G CA 1.222 46.308 45.100 -0.024 0.000 0.782 65 G HN 0.682 nan 8.290 nan 0.000 0.535 66 L N -0.131 121.074 121.223 -0.029 0.000 2.217 66 L HA -0.033 4.308 4.340 0.001 0.000 0.211 66 L C 2.803 179.647 176.870 -0.043 0.000 1.107 66 L CA 0.090 54.908 54.840 -0.036 0.000 0.783 66 L CB -0.340 41.701 42.059 -0.031 0.000 0.919 66 L HN 0.085 nan 8.230 nan 0.000 0.442 67 V N 0.450 120.342 119.914 -0.036 0.000 2.295 67 V HA -0.296 3.824 4.120 0.001 0.000 0.246 67 V C 2.785 178.851 176.094 -0.047 0.000 1.049 67 V CA 1.911 64.189 62.300 -0.038 0.000 1.024 67 V CB -0.820 30.988 31.823 -0.026 0.000 0.648 67 V HN 0.491 nan 8.190 nan 0.000 0.447 68 A N -0.807 121.988 122.820 -0.042 0.000 2.076 68 A HA -0.278 4.043 4.320 0.001 0.000 0.220 68 A C 2.218 179.764 177.584 -0.063 0.000 1.160 68 A CA 2.065 54.075 52.037 -0.046 0.000 0.653 68 A CB -0.452 18.526 19.000 -0.036 0.000 0.801 68 A HN 0.660 nan 8.150 nan 0.000 0.455 69 E N -0.789 119.370 120.200 -0.068 0.000 2.318 69 E HA 0.154 4.505 4.350 0.001 0.000 0.193 69 E C 1.893 178.419 176.600 -0.123 0.000 0.998 69 E CA 0.571 56.919 56.400 -0.088 0.000 0.859 69 E CB -0.099 29.556 29.700 -0.075 0.000 0.812 69 E HN 0.553 nan 8.360 nan 0.000 0.492 70 A N 0.697 123.448 122.820 -0.114 0.000 2.067 70 A HA -0.075 4.246 4.320 0.001 0.000 0.217 70 A C 1.711 179.194 177.584 -0.170 0.000 1.156 70 A CA 0.722 52.670 52.037 -0.148 0.000 0.683 70 A CB -0.154 18.787 19.000 -0.099 0.000 0.808 70 A HN 0.214 nan 8.150 nan 0.000 0.455 71 E N -0.097 120.030 120.200 -0.122 0.000 2.158 71 E HA 0.001 4.351 4.350 0.001 0.000 0.191 71 E C 2.206 178.723 176.600 -0.139 0.000 0.982 71 E CA 0.666 57.002 56.400 -0.107 0.000 0.823 71 E CB -0.170 29.491 29.700 -0.064 0.000 0.766 71 E HN 0.606 nan 8.360 nan 0.000 0.468 72 A N 1.045 123.774 122.820 -0.150 0.000 1.930 72 A HA -0.112 4.208 4.320 0.001 0.000 0.217 72 A C 2.467 179.898 177.584 -0.256 0.000 1.175 72 A CA 0.919 52.860 52.037 -0.160 0.000 0.627 72 A CB -0.510 18.410 19.000 -0.133 0.000 0.815 72 A HN 0.086 nan 8.150 nan 0.000 0.443 73 V N -0.066 119.627 119.914 -0.369 0.000 2.270 73 V HA -0.237 3.884 4.120 0.001 0.000 0.245 73 V C 3.079 178.620 176.094 -0.921 0.000 1.043 73 V CA 1.948 63.846 62.300 -0.670 0.000 1.014 73 V CB -1.320 30.046 31.823 -0.762 0.000 0.645 73 V HN 0.595 nan 8.190 nan 0.000 0.447 74 A N 0.004 122.432 122.820 -0.654 0.000 1.940 74 A HA -0.172 4.149 4.320 0.001 0.000 0.219 74 A C 2.390 179.911 177.584 -0.105 0.000 1.176 74 A CA 2.278 54.119 52.037 -0.325 0.000 0.631 74 A CB -0.773 18.175 19.000 -0.087 0.000 0.814 74 A HN 0.601 nan 8.150 nan 0.000 0.446 75 A N -0.602 122.138 122.820 -0.133 0.000 1.930 75 A HA 0.164 4.485 4.320 0.001 0.000 0.217 75 A C 2.399 179.971 177.584 -0.020 0.000 1.175 75 A CA 1.784 53.795 52.037 -0.042 0.000 0.627 75 A CB -1.309 17.658 19.000 -0.055 0.000 0.815 75 A HN 0.735 nan 8.150 nan 0.000 0.443 76 G N -1.011 107.719 108.800 -0.117 0.000 2.422 76 G HA2 -0.103 3.857 3.960 0.001 0.000 0.218 76 G HA3 -0.103 3.857 3.960 0.001 0.000 0.218 76 G C 0.690 175.671 174.900 0.136 0.000 1.146 76 G CA 0.430 45.500 45.100 -0.051 0.000 0.769 76 G HN 0.443 nan 8.290 nan 0.000 0.547 80 D N -0.195 120.315 120.400 0.183 0.000 2.144 80 D HA -0.119 4.522 4.640 0.001 0.000 0.199 80 D C 1.842 178.240 176.300 0.164 0.000 0.984 80 D CA 1.766 55.864 54.000 0.164 0.000 0.834 80 D CB 0.059 40.978 40.800 0.199 0.000 0.955 80 D HN 0.362 nan 8.370 nan 0.000 0.465 81 F N 1.189 121.195 119.950 0.094 0.000 2.186 81 F HA -0.057 4.470 4.527 0.001 0.000 0.299 81 F C 2.160 177.991 175.800 0.052 0.000 1.090 81 F CA 0.848 58.889 58.000 0.067 0.000 1.307 81 F CB -0.181 38.863 39.000 0.073 0.000 1.019 81 F HN -0.139 nan 8.300 nan 0.000 0.489 82 L N -0.993 120.281 121.223 0.086 0.000 2.093 82 L HA -0.225 4.115 4.340 0.001 0.000 0.208 82 L C 2.812 179.635 176.870 -0.077 0.000 1.085 82 L CA 1.130 55.964 54.840 -0.010 0.000 0.755 82 L CB -0.995 41.109 42.059 0.074 0.000 0.904 82 L HN 0.389 nan 8.230 nan 0.000 0.435 83 C N 0.369 119.651 119.300 -0.029 0.000 2.413 83 C HA -0.198 4.262 4.460 0.001 0.000 0.277 83 C C 2.815 177.773 174.990 -0.053 0.000 1.228 83 C CA 1.127 60.133 59.018 -0.021 0.000 1.731 83 C CB -0.708 27.044 27.740 0.019 0.000 2.042 83 C HN 0.542 nan 8.230 nan 0.000 0.468 84 L N 1.167 122.332 121.223 -0.097 0.000 2.127 84 L HA -0.055 4.286 4.340 0.001 0.000 0.211 84 L C 2.624 179.396 176.870 -0.163 0.000 1.089 84 L CA 2.694 57.461 54.840 -0.121 0.000 0.757 84 L CB -0.840 41.124 42.059 -0.157 0.000 0.899 84 L HN 0.481 nan 8.230 nan 0.000 0.434 85 S N -1.465 114.074 115.700 -0.268 0.000 2.436 85 S HA -0.068 4.403 4.470 0.001 0.000 0.228 85 S C 1.887 176.446 174.600 -0.068 0.000 1.014 85 S CA 0.924 58.989 58.200 -0.225 0.000 0.950 85 S CB -0.331 62.659 63.200 -0.350 0.000 0.784 85 S HN 0.446 nan 8.310 nan 0.000 0.504 86 L N 1.244 122.434 121.223 -0.055 0.000 2.109 86 L HA 0.104 4.445 4.340 0.001 0.000 0.207 86 L C 2.395 179.368 176.870 0.172 0.000 1.086 86 L CA 1.578 56.420 54.840 0.004 0.000 0.760 86 L CB -0.922 41.079 42.059 -0.096 0.000 0.910 86 L HN 0.398 nan 8.230 nan 0.000 0.437 87 C N -0.450 118.914 119.300 0.106 0.000 2.425 87 C HA -0.128 4.333 4.460 0.001 0.000 0.277 87 C C 2.798 177.904 174.990 0.194 0.000 1.280 87 C CA 0.761 59.867 59.018 0.147 0.000 1.744 87 C CB -1.088 26.692 27.740 0.066 0.000 1.989 87 C HN 0.483 nan 8.230 nan 0.000 0.491 88 R N 0.801 121.372 120.500 0.119 0.000 2.090 88 R HA -0.044 4.297 4.340 0.001 0.000 0.228 88 R C 2.380 178.767 176.300 0.144 0.000 1.110 88 R CA 1.422 57.584 56.100 0.104 0.000 0.973 88 R CB -0.386 29.937 30.300 0.038 0.000 0.869 88 R HN 0.539 nan 8.270 nan 0.000 0.440 89 A N 0.472 123.411 122.820 0.198 0.000 1.930 89 A HA -0.163 4.158 4.320 0.001 0.000 0.217 89 A C 1.883 179.615 177.584 0.247 0.000 1.175 89 A CA 0.867 53.043 52.037 0.232 0.000 0.627 89 A CB -0.510 18.682 19.000 0.320 0.000 0.815 89 A HN 0.320 nan 8.150 nan 0.000 0.443 90 F N 0.640 120.694 119.950 0.174 0.000 2.102 90 F HA -0.149 4.378 4.527 0.001 0.000 0.298 90 F C 2.457 178.255 175.800 -0.004 0.000 1.105 90 F CA 2.041 60.058 58.000 0.029 0.000 1.239 90 F CB -0.135 38.924 39.000 0.097 0.000 0.991 90 F HN 0.193 nan 8.300 nan 0.000 0.474 91 R N 0.471 121.087 120.500 0.194 0.000 2.092 91 R HA -0.141 4.199 4.340 0.001 0.000 0.231 91 R C 1.180 177.473 176.300 -0.012 0.000 1.119 91 R CA 2.017 58.165 56.100 0.080 0.000 0.970 91 R CB -0.742 29.634 30.300 0.127 0.000 0.864 91 R HN 0.274 nan 8.270 nan 0.000 0.440 92 D N -0.863 119.541 120.400 0.007 0.000 2.349 92 D HA 0.083 4.723 4.640 0.001 0.000 0.215 92 D C 0.847 177.120 176.300 -0.046 0.000 1.016 92 D CA 1.012 55.005 54.000 -0.011 0.000 0.870 92 D CB 0.315 41.125 40.800 0.017 0.000 0.917 92 D HN 0.521 nan 8.370 nan 0.000 0.524 93 G N 1.699 110.443 108.800 -0.094 0.000 2.160 93 G HA2 -0.327 3.634 3.960 0.001 0.000 0.244 93 G HA3 -0.327 3.634 3.960 0.001 0.000 0.244 93 G C 0.168 175.031 174.900 -0.062 0.000 1.022 93 G CA -0.435 44.593 45.100 -0.121 0.000 0.741 93 G HN 0.284 nan 8.290 nan 0.000 0.508 94 R N 0.776 121.270 120.500 -0.010 0.000 2.565 94 R HA 0.441 4.782 4.340 0.001 0.000 0.286 94 R C 1.564 177.908 176.300 0.075 0.000 1.256 94 R CA 0.199 56.320 56.100 0.035 0.000 1.238 94 R CB 0.513 30.849 30.300 0.061 0.000 1.153 94 R HN 0.211 nan 8.270 nan 0.000 0.553 95 S N 1.630 117.351 115.700 0.034 0.000 2.365 95 S HA -0.167 4.303 4.470 0.001 0.000 0.225 95 S C 1.578 176.265 174.600 0.145 0.000 1.039 95 S CA 1.200 59.439 58.200 0.066 0.000 1.033 95 S CB 0.068 63.277 63.200 0.015 0.000 0.887 95 S HN 0.536 nan 8.310 nan 0.000 0.447 96 E N 1.005 121.265 120.200 0.100 0.000 2.204 96 E HA -0.097 4.254 4.350 0.001 0.000 0.194 96 E C 1.560 178.229 176.600 0.115 0.000 0.989 96 E CA 0.742 57.202 56.400 0.099 0.000 0.824 96 E CB -0.376 29.362 29.700 0.064 0.000 0.756 96 E HN 0.442 nan 8.360 nan 0.000 0.477 97 D N -0.139 120.335 120.400 0.124 0.000 2.149 97 D HA -0.108 4.533 4.640 0.001 0.000 0.201 97 D C 1.717 178.105 176.300 0.148 0.000 0.972 97 D CA 0.395 54.464 54.000 0.115 0.000 0.835 97 D CB -0.386 40.477 40.800 0.105 0.000 0.966 97 D HN 0.125 nan 8.370 nan 0.000 0.476 98 F N 1.788 121.771 119.950 0.055 0.000 2.102 98 F HA -0.148 4.380 4.527 0.001 0.000 0.298 98 F C 2.437 178.282 175.800 0.075 0.000 1.105 98 F CA 1.419 59.465 58.000 0.076 0.000 1.239 98 F CB 0.015 39.072 39.000 0.094 0.000 0.991 98 F HN -0.216 nan 8.300 nan 0.000 0.474 99 R N 0.156 120.791 120.500 0.224 0.000 2.081 99 R HA -0.160 4.181 4.340 0.001 0.000 0.235 99 R C 2.428 178.746 176.300 0.030 0.000 1.131 99 R CA 1.717 57.892 56.100 0.124 0.000 0.960 99 R CB -0.204 30.186 30.300 0.149 0.000 0.856 99 R HN 0.250 nan 8.270 nan 0.000 0.436 100 R N -0.975 119.547 120.500 0.038 0.000 2.075 100 R HA -0.037 4.303 4.340 0.001 0.000 0.232 100 R C 2.190 178.489 176.300 -0.002 0.000 1.126 100 R CA 1.878 57.993 56.100 0.025 0.000 0.963 100 R CB -0.250 30.074 30.300 0.040 0.000 0.858 100 R HN 0.209 nan 8.270 nan 0.000 0.435 101 T N 0.481 115.014 114.554 -0.035 0.000 2.915 101 T HA -0.091 4.259 4.350 0.001 0.000 0.269 101 T C 1.675 176.310 174.700 -0.109 0.000 1.071 101 T CA 0.839 62.903 62.100 -0.059 0.000 1.132 101 T CB -0.068 68.751 68.868 -0.083 0.000 0.878 101 T HN 0.244 nan 8.240 nan 0.000 0.479 102 R N 1.228 121.621 120.500 -0.179 0.000 2.075 102 R HA -0.047 4.294 4.340 0.001 0.000 0.232 102 R C 1.887 178.161 176.300 -0.045 0.000 1.126 102 R CA 1.192 57.187 56.100 -0.175 0.000 0.963 102 R CB -0.122 30.043 30.300 -0.225 0.000 0.858 102 R HN 0.276 nan 8.270 nan 0.000 0.435 103 N N 0.145 118.838 118.700 -0.012 0.000 2.244 103 N HA -0.075 4.665 4.740 0.001 0.000 0.183 103 N C 1.672 177.202 175.510 0.033 0.000 1.016 103 N CA 1.210 54.274 53.050 0.024 0.000 0.866 103 N CB -0.124 38.380 38.487 0.028 0.000 0.980 103 N HN 0.123 nan 8.380 nan 0.000 0.430 104 S N 0.856 116.572 115.700 0.027 0.000 2.371 104 S HA 0.018 4.489 4.470 0.001 0.000 0.224 104 S C 2.107 176.737 174.600 0.050 0.000 1.029 104 S CA 0.946 59.173 58.200 0.044 0.000 0.978 104 S CB -0.177 63.055 63.200 0.052 0.000 0.833 104 S HN 0.476 nan 8.310 nan 0.000 0.466 105 A N 1.397 124.236 122.820 0.032 0.000 1.933 105 A HA -0.130 4.191 4.320 0.001 0.000 0.218 105 A C 1.988 179.602 177.584 0.050 0.000 1.175 105 A CA 1.890 53.947 52.037 0.033 0.000 0.628 105 A CB -0.606 18.394 19.000 0.000 0.000 0.814 105 A HN 0.503 nan 8.150 nan 0.000 0.444 106 E N 0.398 120.637 120.200 0.066 0.000 2.051 106 E HA -0.096 4.254 4.350 0.001 0.000 0.192 106 E C 1.997 178.721 176.600 0.207 0.000 0.991 106 E CA 1.799 58.273 56.400 0.124 0.000 0.799 106 E CB -0.450 29.329 29.700 0.133 0.000 0.748 106 E HN 0.456 nan 8.360 nan 0.000 0.449 107 A N 0.812 123.722 122.820 0.151 0.000 1.873 107 A HA -0.115 4.205 4.320 0.001 0.000 0.215 107 A C 2.224 179.887 177.584 0.133 0.000 1.186 107 A CA 1.470 53.596 52.037 0.148 0.000 0.616 107 A CB -0.638 18.407 19.000 0.075 0.000 0.823 107 A HN 0.368 nan 8.150 nan 0.000 0.442 108 I N 0.319 120.942 120.570 0.089 0.000 2.248 108 I HA -0.260 3.910 4.170 0.001 0.000 0.248 108 I C 2.378 178.524 176.117 0.049 0.000 1.107 108 I CA 1.403 62.743 61.300 0.067 0.000 1.373 108 I CB -1.172 36.866 38.000 0.064 0.000 1.055 108 I HN 0.332 nan 8.210 nan 0.000 0.418 109 I N -0.344 120.246 120.570 0.032 0.000 2.286 109 I HA -0.301 3.869 4.170 0.001 0.000 0.248 109 I C 2.563 178.641 176.117 -0.065 0.000 1.115 109 I CA 1.101 62.379 61.300 -0.036 0.000 1.392 109 I CB -0.625 37.324 38.000 -0.085 0.000 1.065 109 I HN 0.280 nan 8.210 nan 0.000 0.418 110 H N 0.375 119.452 119.070 0.012 0.000 2.457 110 H HA -0.034 4.523 4.556 0.001 0.000 0.294 110 H C 2.184 177.514 175.328 0.004 0.000 1.064 110 H CA 1.494 57.548 56.048 0.010 0.000 1.330 110 H CB -0.086 29.684 29.762 0.014 0.000 1.395 110 H HN 0.378 nan 8.280 nan 0.000 0.541 111 G N 0.162 109.027 108.800 0.109 0.000 3.042 111 G HA2 0.111 4.071 3.960 0.001 0.000 0.212 111 G HA3 0.111 4.071 3.960 0.001 0.000 0.212 111 G C 0.655 175.568 174.900 0.022 0.000 1.166 111 G CA -0.324 44.812 45.100 0.059 0.000 0.767 111 G HN 0.099 nan 8.290 nan 0.000 0.546 112 L N 1.164 122.390 121.223 0.006 0.000 2.490 112 L HA 0.112 4.453 4.340 0.001 0.000 0.274 112 L C 1.250 178.108 176.870 -0.020 0.000 1.201 112 L CA -0.255 54.574 54.840 -0.018 0.000 0.869 112 L CB 1.360 43.399 42.059 -0.033 0.000 1.123 112 L HN 0.006 nan 8.230 nan 0.000 0.484 113 S N -0.084 115.598 115.700 -0.029 0.000 2.524 113 S HA 0.106 4.577 4.470 0.001 0.000 0.215 113 S C 0.225 174.803 174.600 -0.035 0.000 0.986 113 S CA -0.032 58.151 58.200 -0.028 0.000 0.911 113 S CB 0.267 63.449 63.200 -0.030 0.000 0.805 113 S HN 0.822 nan 8.310 nan 0.000 0.501 114 S N 0.389 116.063 115.700 -0.044 0.000 2.625 114 S HA 0.786 5.256 4.470 0.001 0.000 0.271 114 S C -1.450 173.118 174.600 -0.053 0.000 1.161 114 S CA -0.830 57.342 58.200 -0.047 0.000 0.820 114 S CB 1.768 64.937 63.200 -0.052 0.000 1.137 114 S HN 0.137 nan 8.310 nan 0.000 0.470 115 L N 1.438 122.629 121.223 -0.054 0.000 2.545 115 L HA 0.699 5.040 4.340 0.001 0.000 0.258 115 L C -0.882 175.953 176.870 -0.059 0.000 0.942 115 L CA -0.267 54.535 54.840 -0.062 0.000 0.855 115 L CB 2.330 44.346 42.059 -0.070 0.000 1.374 115 L HN 1.249 nan 8.230 nan 0.000 0.411 116 T N -0.543 113.974 114.554 -0.062 0.000 2.910 116 T HA 0.610 4.961 4.350 0.001 0.000 0.287 116 T C 0.918 175.579 174.700 -0.065 0.000 1.050 116 T CA 0.108 62.175 62.100 -0.054 0.000 1.011 116 T CB 1.891 70.733 68.868 -0.044 0.000 1.195 116 T HN 0.637 nan 8.240 nan 0.000 0.540 117 A N -0.248 122.540 122.820 -0.054 0.000 1.972 117 A HA 0.005 4.326 4.320 0.001 0.000 0.219 117 A C 2.584 180.134 177.584 -0.056 0.000 1.169 117 A CA 1.694 53.696 52.037 -0.058 0.000 0.635 117 A CB -1.499 17.478 19.000 -0.038 0.000 0.810 117 A HN 1.038 nan 8.150 nan 0.000 0.446 118 C N -0.506 118.771 119.300 -0.039 0.000 2.446 118 C HA -0.109 4.352 4.460 0.001 0.000 0.277 118 C C 2.673 177.644 174.990 -0.031 0.000 1.275 118 C CA 1.647 60.651 59.018 -0.023 0.000 1.727 118 C CB -1.347 26.389 27.740 -0.007 0.000 2.010 118 C HN 0.684 nan 8.230 nan 0.000 0.486 119 Q N -0.065 119.708 119.800 -0.046 0.000 2.123 119 Q HA -0.108 4.233 4.340 0.001 0.000 0.199 119 Q C 2.109 178.046 176.000 -0.105 0.000 0.966 119 Q CA 1.330 57.102 55.803 -0.052 0.000 0.845 119 Q CB -0.316 28.391 28.738 -0.052 0.000 0.907 119 Q HN 0.667 nan 8.270 nan 0.000 0.439 120 L N 1.094 122.221 121.223 -0.161 0.000 2.046 120 L HA -0.177 4.164 4.340 0.001 0.000 0.208 120 L C 2.339 178.975 176.870 -0.390 0.000 1.077 120 L CA 1.782 56.428 54.840 -0.324 0.000 0.747 120 L CB -0.344 41.505 42.059 -0.350 0.000 0.896 120 L HN 0.036 nan 8.230 nan 0.000 0.432 121 R N -1.374 119.024 120.500 -0.170 0.000 2.075 121 R HA -0.140 4.201 4.340 0.001 0.000 0.232 121 R C 1.992 178.316 176.300 0.040 0.000 1.126 121 R CA 1.860 57.952 56.100 -0.013 0.000 0.963 121 R CB -0.379 29.938 30.300 0.029 0.000 0.858 121 R HN 0.404 nan 8.270 nan 0.000 0.435 122 T N 1.066 115.623 114.554 0.006 0.000 2.788 122 T HA -0.101 4.250 4.350 0.001 0.000 0.268 122 T C 1.762 176.488 174.700 0.043 0.000 1.044 122 T CA 1.460 63.583 62.100 0.039 0.000 1.139 122 T CB -0.092 68.792 68.868 0.027 0.000 0.867 122 T HN 0.213 nan 8.240 nan 0.000 0.454 123 I N -0.376 120.182 120.570 -0.021 0.000 2.252 123 I HA -0.142 4.029 4.170 0.001 0.000 0.245 123 I C 2.128 178.318 176.117 0.122 0.000 1.102 123 I CA 1.425 62.721 61.300 -0.006 0.000 1.385 123 I CB -0.409 37.527 38.000 -0.108 0.000 1.064 123 I HN 0.327 nan 8.210 nan 0.000 0.414 124 Y N 0.753 121.079 120.300 0.044 0.000 2.207 124 Y HA -0.266 4.285 4.550 0.000 0.000 0.287 124 Y C 2.629 178.602 175.900 0.122 0.000 1.156 124 Y CA 0.751 58.888 58.100 0.062 0.000 1.182 124 Y CB -0.142 38.333 38.460 0.024 0.000 0.979 124 Y HN 0.130 nan 8.280 nan 0.000 0.521 125 I N -0.930 119.816 120.570 0.293 0.000 2.179 125 I HA -0.364 3.806 4.170 0.001 0.000 0.242 125 I C 2.351 178.621 176.117 0.254 0.000 1.088 125 I CA 1.018 62.493 61.300 0.292 0.000 1.357 125 I CB -0.539 37.602 38.000 0.236 0.000 1.051 125 I HN 0.348 nan 8.210 nan 0.000 0.409 126 C N 0.137 119.538 119.300 0.169 0.000 2.429 126 C HA -0.169 4.292 4.460 0.001 0.000 0.277 126 C C 2.813 177.878 174.990 0.126 0.000 1.262 126 C CA 0.718 59.800 59.018 0.108 0.000 1.733 126 C CB -1.135 26.638 27.740 0.056 0.000 2.010 126 C HN 0.518 nan 8.230 nan 0.000 0.483 127 Q N -0.563 119.336 119.800 0.165 0.000 2.084 127 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 127 Q C 2.071 178.143 176.000 0.120 0.000 0.978 127 Q CA 1.631 57.519 55.803 0.142 0.000 0.844 127 Q CB -0.375 28.472 28.738 0.182 0.000 0.898 127 Q HN 0.751 nan 8.270 nan 0.000 0.426 128 F N 1.210 121.177 119.950 0.028 0.000 2.069 128 F HA -0.258 4.269 4.527 0.001 0.000 0.298 128 F C 1.769 177.524 175.800 -0.075 0.000 1.113 128 F CA 1.112 59.106 58.000 -0.011 0.000 1.214 128 F CB -0.309 38.747 39.000 0.093 0.000 0.978 128 F HN 0.021 nan 8.300 nan 0.000 0.474 129 L N 0.568 121.710 121.223 -0.134 0.000 2.079 129 L HA -0.202 4.138 4.340 0.001 0.000 0.210 129 L C 2.812 179.666 176.870 -0.027 0.000 1.081 129 L CA 2.361 57.008 54.840 -0.321 0.000 0.752 129 L CB -1.832 40.099 42.059 -0.213 0.000 0.896 129 L HN 0.459 nan 8.230 nan 0.000 0.433 130 T N -3.726 110.894 114.554 0.110 0.000 2.915 130 T HA -0.136 4.215 4.350 0.001 0.000 0.269 130 T C 2.007 176.645 174.700 -0.103 0.000 1.071 130 T CA 0.571 62.788 62.100 0.196 0.000 1.132 130 T CB -0.123 68.861 68.868 0.193 0.000 0.878 130 T HN 0.151 nan 8.240 nan 0.000 0.479 131 R N 0.941 121.223 120.500 -0.364 0.000 2.075 131 R HA 0.249 4.589 4.340 0.001 0.000 0.226 131 R C 2.429 178.546 176.300 -0.303 0.000 1.114 131 R CA 0.478 56.239 56.100 -0.564 0.000 0.972 131 R CB -0.928 29.047 30.300 -0.542 0.000 0.869 131 R HN 0.381 nan 8.270 nan 0.000 0.437 132 I N 1.410 121.771 120.570 -0.347 0.000 2.286 132 I HA -0.142 4.029 4.170 0.001 0.000 0.248 132 I C 2.270 178.368 176.117 -0.031 0.000 1.115 132 I CA 1.231 62.380 61.300 -0.253 0.000 1.392 132 I CB -1.393 36.373 38.000 -0.390 0.000 1.065 132 I HN 0.040 nan 8.210 nan 0.000 0.418 133 A N 0.413 123.248 122.820 0.024 0.000 2.125 133 A HA 0.043 4.363 4.320 0.001 0.000 0.219 133 A C 2.044 179.643 177.584 0.025 0.000 1.156 133 A CA 1.609 53.645 52.037 -0.001 0.000 0.671 133 A CB -0.460 18.473 19.000 -0.111 0.000 0.794 133 A HN 0.410 nan 8.150 nan 0.000 0.459 134 A N -1.103 121.759 122.820 0.069 0.000 2.574 134 A HA 0.504 4.824 4.320 0.001 0.000 0.283 134 A C 1.770 179.420 177.584 0.109 0.000 1.270 134 A CA 0.776 52.890 52.037 0.128 0.000 0.945 134 A CB -0.711 18.468 19.000 0.298 0.000 1.127 134 A HN 0.576 nan 8.150 nan 0.000 0.522 135 G N 0.897 109.754 108.800 0.096 0.000 2.503 135 G HA2 -0.262 3.699 3.960 0.001 0.000 0.221 135 G HA3 -0.262 3.699 3.960 0.001 0.000 0.221 135 G C 1.418 176.378 174.900 0.100 0.000 1.131 135 G CA 1.171 46.354 45.100 0.138 0.000 0.756 135 G HN 0.543 nan 8.290 nan 0.000 0.572 136 K N -0.061 120.344 120.400 0.009 0.000 2.404 136 K HA 0.069 4.390 4.320 0.001 0.000 0.194 136 K C 0.374 176.952 176.600 -0.036 0.000 1.023 136 K CA 0.103 56.340 56.287 -0.084 0.000 1.094 136 K CB 0.473 32.839 32.500 -0.224 0.000 0.841 136 K HN 0.089 nan 8.250 nan 0.000 0.523 137 T N 2.409 116.971 114.554 0.013 0.000 3.945 137 T HA 0.165 4.515 4.350 0.001 0.000 0.306 137 T C 1.309 176.032 174.700 0.038 0.000 1.475 137 T CA -0.061 62.053 62.100 0.022 0.000 1.177 137 T CB -0.054 68.843 68.868 0.048 0.000 1.272 137 T HN 0.122 nan 8.240 nan 0.000 0.930 138 L N 1.517 122.750 121.223 0.017 0.000 2.151 138 L HA -0.196 4.145 4.340 0.001 0.000 0.215 138 L C 2.332 179.219 176.870 0.027 0.000 1.084 138 L CA 1.390 56.243 54.840 0.023 0.000 0.764 138 L CB -0.250 41.810 42.059 0.002 0.000 0.891 138 L HN 0.569 nan 8.230 nan 0.000 0.435 139 D N -0.754 119.654 120.400 0.013 0.000 2.349 139 D HA 0.083 4.724 4.640 0.001 0.000 0.214 139 D C 0.762 177.057 176.300 -0.008 0.000 1.063 139 D CA 0.123 54.125 54.000 0.004 0.000 0.847 139 D CB 0.007 40.802 40.800 -0.008 0.000 0.933 139 D HN 0.138 nan 8.370 nan 0.000 0.513 140 A N 0.444 123.262 122.820 -0.003 0.000 2.407 140 A HA 0.370 4.691 4.320 0.001 0.000 0.248 140 A C 0.034 177.573 177.584 -0.075 0.000 1.082 140 A CA -0.279 51.713 52.037 -0.075 0.000 0.785 140 A CB 0.332 19.288 19.000 -0.072 0.000 1.020 140 A HN 0.211 nan 8.150 nan 0.000 0.489 141 Q N 0.744 120.431 119.800 -0.187 0.000 2.330 141 Q HA 0.526 4.866 4.340 0.001 0.000 0.269 141 Q C -1.177 174.678 176.000 -0.242 0.000 1.022 141 Q CA -0.280 55.461 55.803 -0.104 0.000 0.796 141 Q CB 1.608 30.315 28.738 -0.053 0.000 1.271 141 Q HN 0.733 nan 8.270 nan 0.000 0.450 142 F N -0.081 119.890 119.950 0.036 0.000 2.727 142 F HA 0.180 4.708 4.527 0.000 0.000 0.302 142 F C 0.467 176.293 175.800 0.043 0.000 1.107 142 F CA 0.158 58.185 58.000 0.044 0.000 1.277 142 F CB 1.102 40.132 39.000 0.049 0.000 1.079 142 F HN 0.346 nan 8.300 nan 0.000 0.594 143 E N -0.044 120.266 120.200 0.183 0.000 2.277 143 E HA 0.232 4.583 4.350 0.001 0.000 0.266 143 E C 0.224 176.868 176.600 0.074 0.000 0.901 143 E CA -0.437 56.037 56.400 0.122 0.000 0.782 143 E CB 0.843 30.608 29.700 0.108 0.000 1.228 143 E HN -0.097 nan 8.360 nan 0.000 0.424 144 N N 0.906 119.643 118.700 0.062 0.000 2.247 144 N HA -0.175 4.566 4.740 0.001 0.000 0.189 144 N C 0.149 175.681 175.510 0.037 0.000 1.009 144 N CA 1.169 54.245 53.050 0.043 0.000 0.872 144 N CB 0.052 38.563 38.487 0.040 0.000 0.980 144 N HN 0.452 nan 8.380 nan 0.000 0.436 145 D N 0.926 121.351 120.400 0.041 0.000 2.339 145 D HA 0.062 4.703 4.640 0.001 0.000 0.241 145 D C 0.309 176.633 176.300 0.039 0.000 1.183 145 D CA -0.203 53.818 54.000 0.036 0.000 0.859 145 D CB 0.760 41.581 40.800 0.035 0.000 1.067 145 D HN 0.025 nan 8.370 nan 0.000 0.484 146 E N 2.675 122.894 120.200 0.030 0.000 2.409 146 E HA -0.093 4.257 4.350 0.001 0.000 0.198 146 E C 1.499 178.119 176.600 0.034 0.000 1.024 146 E CA 0.755 57.172 56.400 0.027 0.000 0.861 146 E CB -0.020 29.690 29.700 0.018 0.000 0.788 146 E HN 0.455 nan 8.360 nan 0.000 0.521 147 R N 0.287 120.809 120.500 0.037 0.000 2.200 147 R HA 0.077 4.417 4.340 0.001 0.000 0.208 147 R C 0.171 176.502 176.300 0.051 0.000 1.033 147 R CA 0.158 56.282 56.100 0.041 0.000 1.000 147 R CB 0.102 30.426 30.300 0.039 0.000 0.906 147 R HN 0.128 nan 8.270 nan 0.000 0.462 148 I N 2.808 123.412 120.570 0.057 0.000 2.517 148 I HA -0.029 4.142 4.170 0.001 0.000 0.285 148 I C 1.096 177.268 176.117 0.091 0.000 1.106 148 I CA 0.343 61.684 61.300 0.068 0.000 1.402 148 I CB 0.166 38.209 38.000 0.072 0.000 1.399 148 I HN 0.136 nan 8.210 nan 0.000 0.535 149 T N 4.543 119.148 114.554 0.085 0.000 2.874 149 T HA 0.318 4.668 4.350 0.001 0.000 0.281 149 T C -1.743 173.033 174.700 0.127 0.000 0.994 149 T CA -1.597 60.563 62.100 0.101 0.000 1.015 149 T CB 1.228 70.142 68.868 0.076 0.000 1.028 149 T HN 0.293 nan 8.240 nan 0.000 0.523 150 P HA -0.038 nan 4.420 nan 0.000 0.216 150 P C 1.674 178.977 177.300 0.006 0.000 1.153 150 P CA 0.988 64.169 63.100 0.135 0.000 0.858 150 P CB -0.072 31.739 31.700 0.186 0.000 0.789 151 L N -0.697 120.539 121.223 0.022 0.000 2.141 151 L HA -0.146 4.194 4.340 0.001 0.000 0.209 151 L C 2.256 179.123 176.870 -0.004 0.000 1.094 151 L CA 1.408 56.242 54.840 -0.010 0.000 0.763 151 L CB -0.780 41.284 42.059 0.008 0.000 0.908 151 L HN 0.056 nan 8.230 nan 0.000 0.437 152 E N -0.837 119.374 120.200 0.019 0.000 2.152 152 E HA -0.183 4.168 4.350 0.001 0.000 0.192 152 E C 2.286 178.892 176.600 0.011 0.000 0.983 152 E CA 1.184 57.591 56.400 0.012 0.000 0.818 152 E CB -0.015 29.701 29.700 0.025 0.000 0.758 152 E HN 0.276 nan 8.360 nan 0.000 0.467 153 S N 0.542 116.252 115.700 0.016 0.000 2.371 153 S HA -0.088 4.383 4.470 0.001 0.000 0.224 153 S C 2.118 176.716 174.600 -0.004 0.000 1.029 153 S CA 0.972 59.176 58.200 0.007 0.000 0.978 153 S CB -0.078 63.126 63.200 0.008 0.000 0.833 153 S HN 0.319 nan 8.310 nan 0.000 0.466 154 A N 1.420 124.228 122.820 -0.020 0.000 1.902 154 A HA 0.131 4.451 4.320 0.001 0.000 0.217 154 A C 1.244 178.945 177.584 0.196 0.000 1.181 154 A CA 0.976 53.061 52.037 0.079 0.000 0.623 154 A CB -0.811 18.150 19.000 -0.064 0.000 0.818 154 A HN 0.565 nan 8.150 nan 0.000 0.443 158 W N 3.083 124.224 121.300 -0.265 0.000 2.425 158 W HA -0.008 4.652 4.660 0.001 0.000 0.277 158 W C 1.684 178.077 176.519 -0.209 0.000 1.231 158 W CA 1.774 58.872 57.345 -0.411 0.000 1.248 158 W CB 0.150 29.303 29.460 -0.512 0.000 1.117 158 W HN 0.209 nan 8.180 nan 0.000 0.568 159 G N -0.388 108.363 108.800 -0.082 0.000 2.484 159 G HA2 -0.167 3.794 3.960 0.001 0.000 0.218 159 G HA3 -0.167 3.794 3.960 0.001 0.000 0.218 159 G C 1.460 176.242 174.900 -0.196 0.000 1.130 159 G CA 0.882 45.916 45.100 -0.110 0.000 0.784 159 G HN 0.198 nan 8.290 nan 0.000 0.543 160 S N -0.102 115.432 115.700 -0.277 0.000 2.503 160 S HA 0.258 4.729 4.470 0.001 0.000 0.217 160 S C 0.837 175.285 174.600 -0.253 0.000 0.999 160 S CA -0.362 57.651 58.200 -0.311 0.000 0.914 160 S CB 0.131 62.980 63.200 -0.585 0.000 0.782 160 S HN 0.252 nan 8.310 nan 0.000 0.520 161 I N 3.854 124.230 120.570 -0.323 0.000 2.379 161 I HA 0.056 4.226 4.170 0.001 0.000 0.290 161 I C 0.441 176.371 176.117 -0.312 0.000 1.063 161 I CA -0.403 60.748 61.300 -0.248 0.000 1.351 161 I CB 0.506 38.267 38.000 -0.398 0.000 1.410 161 I HN 0.298 nan 8.210 nan 0.000 0.505 162 E N 7.208 127.298 120.200 -0.184 0.000 2.480 162 E HA 0.062 4.412 4.350 0.001 0.000 0.258 162 E C -0.702 175.728 176.600 -0.284 0.000 0.984 162 E CA -0.421 55.849 56.400 -0.217 0.000 0.930 162 E CB 0.441 30.071 29.700 -0.117 0.000 0.936 162 E HN 0.433 nan 8.360 nan 0.000 0.466 163 K N 2.663 122.817 120.400 -0.411 0.000 2.436 163 K HA -0.054 4.267 4.320 0.001 0.000 0.275 163 K C 0.243 176.737 176.600 -0.177 0.000 0.999 163 K CA 0.141 56.180 56.287 -0.413 0.000 0.980 163 K CB 0.628 32.818 32.500 -0.516 0.000 0.919 163 K HN 0.561 nan 8.250 nan 0.000 0.484 164 E N 0.669 120.836 120.200 -0.055 0.000 2.399 164 E HA 0.055 4.405 4.350 0.001 0.000 0.206 164 E C -0.696 175.744 176.600 -0.267 0.000 0.812 164 E CA 0.605 56.928 56.400 -0.129 0.000 1.138 164 E CB 0.533 30.195 29.700 -0.063 0.000 1.140 164 E HN 0.526 nan 8.360 nan 0.000 0.536 165 H N 0.590 119.695 119.070 0.057 0.000 2.675 165 H HA 0.281 4.838 4.556 0.001 0.000 0.258 165 H C -0.042 175.323 175.328 0.062 0.000 1.271 165 H CA -0.641 55.452 56.048 0.075 0.000 1.462 165 H CB 0.869 30.689 29.762 0.097 0.000 1.467 165 H HN -0.030 nan 8.280 nan 0.000 0.501 166 D N 1.755 122.217 120.400 0.104 0.000 2.154 166 D HA -0.220 4.421 4.640 0.001 0.000 0.190 166 D C 1.943 178.322 176.300 0.132 0.000 1.003 166 D CA 1.292 55.337 54.000 0.075 0.000 0.849 166 D CB 0.473 41.290 40.800 0.028 0.000 0.942 166 D HN 0.291 nan 8.370 nan 0.000 0.446 167 K N 0.690 121.165 120.400 0.125 0.000 1.978 167 K HA -0.134 4.187 4.320 0.001 0.000 0.214 167 K C 2.262 178.937 176.600 0.126 0.000 1.049 167 K CA 0.483 56.839 56.287 0.115 0.000 0.939 167 K CB -1.004 31.554 32.500 0.097 0.000 0.721 167 K HN 0.125 nan 8.250 nan 0.000 0.441 168 L N 0.831 122.127 121.223 0.122 0.000 2.079 168 L HA -0.214 4.126 4.340 0.001 0.000 0.210 168 L C 2.408 179.362 176.870 0.140 0.000 1.081 168 L CA 2.125 57.013 54.840 0.080 0.000 0.752 168 L CB -0.806 41.247 42.059 -0.009 0.000 0.896 168 L HN 0.381 nan 8.230 nan 0.000 0.433 169 H N -0.899 118.249 119.070 0.131 0.000 2.319 169 H HA -0.224 4.333 4.556 0.001 0.000 0.299 169 H C 2.201 177.682 175.328 0.255 0.000 1.092 169 H CA 2.079 58.266 56.048 0.231 0.000 1.302 169 H CB 0.138 29.914 29.762 0.023 0.000 1.373 169 H HN 0.499 nan 8.280 nan 0.000 0.497 170 E N 0.248 120.611 120.200 0.272 0.000 2.150 170 E HA -0.137 4.214 4.350 0.001 0.000 0.193 170 E C 1.956 178.627 176.600 0.119 0.000 0.985 170 E CA 1.388 57.905 56.400 0.194 0.000 0.814 170 E CB 0.048 29.846 29.700 0.164 0.000 0.752 170 E HN 0.668 nan 8.360 nan 0.000 0.466 171 E N 0.043 120.298 120.200 0.091 0.000 2.047 171 E HA -0.142 4.208 4.350 0.001 0.000 0.191 171 E C 2.207 178.796 176.600 -0.019 0.000 0.987 171 E CA 1.158 57.592 56.400 0.058 0.000 0.799 171 E CB -0.137 29.592 29.700 0.049 0.000 0.752 171 E HN 0.375 nan 8.360 nan 0.000 0.449 172 I N 1.303 121.813 120.570 -0.099 0.000 2.286 172 I HA -0.302 3.868 4.170 0.001 0.000 0.248 172 I C 2.811 178.735 176.117 -0.322 0.000 1.115 172 I CA 1.134 62.258 61.300 -0.293 0.000 1.392 172 I CB -0.189 37.458 38.000 -0.587 0.000 1.065 172 I HN 0.170 nan 8.210 nan 0.000 0.418 173 Q N 0.879 120.564 119.800 -0.191 0.000 2.050 173 Q HA -0.222 4.118 4.340 0.001 0.000 0.202 173 Q C 2.013 177.987 176.000 -0.043 0.000 0.980 173 Q CA 1.594 57.343 55.803 -0.090 0.000 0.840 173 Q CB 0.043 28.829 28.738 0.080 0.000 0.898 173 Q HN 0.489 nan 8.270 nan 0.000 0.424 174 N N 0.391 119.096 118.700 0.008 0.000 2.166 174 N HA -0.135 4.605 4.740 0.001 0.000 0.186 174 N C 1.881 177.330 175.510 -0.101 0.000 1.019 174 N CA 0.949 54.007 53.050 0.013 0.000 0.856 174 N CB -0.189 38.364 38.487 0.109 0.000 0.993 174 N HN 0.287 nan 8.380 nan 0.000 0.426 175 L N 0.680 121.846 121.223 -0.095 0.000 2.141 175 L HA -0.038 4.302 4.340 0.001 0.000 0.209 175 L C 2.157 178.964 176.870 -0.104 0.000 1.094 175 L CA 0.648 55.433 54.840 -0.091 0.000 0.763 175 L CB -0.225 41.801 42.059 -0.055 0.000 0.908 175 L HN 0.097 nan 8.230 nan 0.000 0.437 176 I N -0.408 120.083 120.570 -0.132 0.000 2.252 176 I HA -0.275 3.896 4.170 0.001 0.000 0.245 176 I C 2.463 178.551 176.117 -0.049 0.000 1.102 176 I CA 1.232 62.460 61.300 -0.120 0.000 1.385 176 I CB -0.220 37.691 38.000 -0.148 0.000 1.064 176 I HN 0.183 nan 8.210 nan 0.000 0.414 177 K N 0.788 121.174 120.400 -0.024 0.000 2.103 177 K HA -0.146 4.175 4.320 0.001 0.000 0.207 177 K C 2.062 178.742 176.600 0.134 0.000 1.048 177 K CA 1.411 57.726 56.287 0.047 0.000 0.930 177 K CB -0.118 32.427 32.500 0.075 0.000 0.716 177 K HN 0.309 nan 8.250 nan 0.000 0.444 178 I N 0.836 121.448 120.570 0.069 0.000 2.233 178 I HA -0.249 3.922 4.170 0.001 0.000 0.243 178 I C 2.442 178.612 176.117 0.089 0.000 1.093 178 I CA 0.970 62.343 61.300 0.122 0.000 1.380 178 I CB -0.142 37.864 38.000 0.011 0.000 1.067 178 I HN 0.159 nan 8.210 nan 0.000 0.413 179 Q N 0.612 120.421 119.800 0.015 0.000 2.167 179 Q HA -0.082 4.258 4.340 0.001 0.000 0.202 179 Q C 2.404 178.400 176.000 -0.006 0.000 0.970 179 Q CA 1.492 57.283 55.803 -0.020 0.000 0.855 179 Q CB -0.395 28.333 28.738 -0.016 0.000 0.911 179 Q HN 0.535 nan 8.270 nan 0.000 0.438 180 A N 0.455 123.291 122.820 0.026 0.000 1.978 180 A HA -0.164 4.157 4.320 0.001 0.000 0.220 180 A C 2.063 179.680 177.584 0.056 0.000 1.170 180 A CA 1.184 53.249 52.037 0.046 0.000 0.636 180 A CB -0.455 18.578 19.000 0.056 0.000 0.810 180 A HN 0.329 nan 8.150 nan 0.000 0.448 181 I N -1.308 119.302 120.570 0.067 0.000 2.628 181 I HA -0.053 4.118 4.170 0.001 0.000 0.255 181 I C 2.868 178.925 176.117 -0.100 0.000 1.119 181 I CA 0.684 62.032 61.300 0.079 0.000 1.448 181 I CB -0.216 37.916 38.000 0.220 0.000 1.133 181 I HN 0.302 nan 8.210 nan 0.000 0.438 182 A N 1.014 123.613 122.820 -0.369 0.000 1.883 182 A HA -0.208 4.112 4.320 0.001 0.000 0.217 182 A C 2.383 179.759 177.584 -0.346 0.000 1.186 182 A CA 2.286 53.842 52.037 -0.802 0.000 0.624 182 A CB -1.184 17.184 19.000 -1.053 0.000 0.822 182 A HN 0.352 nan 8.150 nan 0.000 0.444 183 V N -2.225 117.589 119.914 -0.167 0.000 2.594 183 V HA -0.164 3.957 4.120 0.001 0.000 0.253 183 V C 1.595 177.651 176.094 -0.064 0.000 1.069 183 V CA 0.709 62.951 62.300 -0.096 0.000 1.082 183 V CB -2.237 29.563 31.823 -0.037 0.000 0.680 183 V HN 0.526 nan 8.190 nan 0.000 0.469 187 N N 0.643 119.327 118.700 -0.027 0.000 2.325 187 N HA 0.003 4.744 4.740 0.001 0.000 0.182 187 N C 1.090 176.539 175.510 -0.102 0.000 1.088 187 N CA 1.231 54.248 53.050 -0.056 0.000 0.879 187 N CB 0.909 39.360 38.487 -0.060 0.000 0.983 187 N HN 0.245 nan 8.380 nan 0.000 0.471 188 G N 1.155 109.871 108.800 -0.139 0.000 2.131 188 G HA2 -0.214 3.747 3.960 0.001 0.000 0.223 188 G HA3 -0.214 3.747 3.960 0.001 0.000 0.223 188 G C -0.511 174.018 174.900 -0.618 0.000 0.990 188 G CA -0.261 44.576 45.100 -0.437 0.000 0.671 188 G HN 0.483 nan 8.290 nan 0.000 0.521 189 N N 0.613 119.142 118.700 -0.285 0.000 3.322 189 N HA 0.434 5.175 4.740 0.001 0.000 0.290 189 N C 1.268 176.788 175.510 0.016 0.000 1.297 189 N CA -0.645 52.308 53.050 -0.162 0.000 1.167 189 N CB -0.028 38.426 38.487 -0.055 0.000 1.434 189 N HN 0.361 nan 8.380 nan 0.000 0.526 190 F N 0.580 120.545 119.950 0.025 0.000 2.161 190 F HA -0.232 4.295 4.527 0.001 0.000 0.300 190 F C 2.540 178.357 175.800 0.029 0.000 1.089 190 F CA 0.527 58.544 58.000 0.028 0.000 1.282 190 F CB 0.082 39.096 39.000 0.024 0.000 1.010 190 F HN 0.236 nan 8.300 nan 0.000 0.485 191 K N 1.240 121.754 120.400 0.190 0.000 2.025 191 K HA -0.202 4.118 4.320 0.001 0.000 0.207 191 K C 1.787 178.451 176.600 0.107 0.000 1.049 191 K CA 1.670 58.031 56.287 0.123 0.000 0.933 191 K CB -0.449 32.097 32.500 0.078 0.000 0.714 191 K HN 0.275 nan 8.250 nan 0.000 0.438 192 E N -0.518 119.735 120.200 0.088 0.000 2.077 192 E HA -0.152 4.199 4.350 0.001 0.000 0.193 192 E C 1.753 178.423 176.600 0.116 0.000 0.989 192 E CA 1.138 57.589 56.400 0.084 0.000 0.800 192 E CB -0.264 29.470 29.700 0.057 0.000 0.746 192 E HN 0.382 nan 8.360 nan 0.000 0.452 193 A N 1.211 124.112 122.820 0.135 0.000 1.917 193 A HA -0.295 4.025 4.320 0.001 0.000 0.219 193 A C 2.099 179.799 177.584 0.193 0.000 1.182 193 A CA 1.906 54.040 52.037 0.162 0.000 0.633 193 A CB -0.703 18.402 19.000 0.175 0.000 0.819 193 A HN 0.497 nan 8.150 nan 0.000 0.448 194 E N -0.142 120.154 120.200 0.160 0.000 2.110 194 E HA -0.224 4.127 4.350 0.001 0.000 0.193 194 E C 1.844 178.570 176.600 0.210 0.000 0.988 194 E CA 1.361 57.854 56.400 0.154 0.000 0.804 194 E CB -0.125 29.633 29.700 0.097 0.000 0.745 194 E HN 0.786 nan 8.360 nan 0.000 0.458 195 E N -0.078 120.221 120.200 0.164 0.000 2.106 195 E HA -0.133 4.218 4.350 0.001 0.000 0.192 195 E C 2.211 178.907 176.600 0.161 0.000 0.984 195 E CA 1.149 57.635 56.400 0.144 0.000 0.806 195 E CB 0.151 29.912 29.700 0.103 0.000 0.750 195 E HN 0.136 nan 8.360 nan 0.000 0.458 196 V N 1.129 121.148 119.914 0.176 0.000 2.358 196 V HA -0.225 3.895 4.120 0.001 0.000 0.246 196 V C 1.997 178.228 176.094 0.228 0.000 1.047 196 V CA 1.607 64.008 62.300 0.168 0.000 1.035 196 V CB -0.480 31.439 31.823 0.160 0.000 0.658 196 V HN 0.231 nan 8.190 nan 0.000 0.452 197 F N 1.205 121.261 119.950 0.176 0.000 2.126 197 F HA -0.216 4.312 4.527 0.001 0.000 0.299 197 F C 2.451 178.412 175.800 0.268 0.000 1.096 197 F CA 2.331 60.491 58.000 0.267 0.000 1.255 197 F CB -0.135 38.960 39.000 0.158 0.000 0.997 197 F HN 0.182 nan 8.300 nan 0.000 0.479 198 E N -0.081 120.309 120.200 0.317 0.000 2.110 198 E HA -0.203 4.147 4.350 0.001 0.000 0.193 198 E C 2.294 178.930 176.600 0.061 0.000 0.988 198 E CA 1.008 57.522 56.400 0.190 0.000 0.804 198 E CB -0.045 29.777 29.700 0.203 0.000 0.745 198 E HN 0.422 nan 8.360 nan 0.000 0.458 199 R N -0.315 120.218 120.500 0.056 0.000 2.193 199 R HA 0.008 4.349 4.340 0.001 0.000 0.213 199 R C 2.098 178.359 176.300 -0.066 0.000 1.055 199 R CA 0.706 56.809 56.100 0.006 0.000 0.995 199 R CB 0.111 30.424 30.300 0.023 0.000 0.893 199 R HN 0.290 nan 8.270 nan 0.000 0.459 200 I N -1.227 119.277 120.570 -0.110 0.000 2.729 200 I HA -0.061 4.110 4.170 0.001 0.000 0.256 200 I C 1.039 176.915 176.117 -0.402 0.000 1.115 200 I CA 0.901 62.022 61.300 -0.299 0.000 1.446 200 I CB 0.152 37.913 38.000 -0.399 0.000 1.176 200 I HN -0.015 nan 8.210 nan 0.000 0.446 201 F N 0.756 120.577 119.950 -0.215 0.000 2.731 201 F HA 0.303 4.831 4.527 0.001 0.000 0.298 201 F C 1.771 177.483 175.800 -0.148 0.000 1.106 201 F CA -0.399 57.529 58.000 -0.121 0.000 1.329 201 F CB -0.427 38.202 39.000 -0.619 0.000 1.100 201 F HN -0.120 nan 8.300 nan 0.000 0.592 202 G N 1.808 110.597 108.800 -0.018 0.000 2.576 202 G HA2 0.209 4.170 3.960 0.001 0.000 0.291 202 G HA3 0.209 4.170 3.960 0.001 0.000 0.291 202 G C -0.636 174.291 174.900 0.045 0.000 0.782 202 G CA 0.519 45.642 45.100 0.038 0.000 1.886 202 G HN 0.242 nan 8.290 nan 0.000 0.493 203 D N 2.836 123.279 120.400 0.072 0.000 2.085 203 D HA 0.048 4.688 4.640 0.001 0.000 0.147 203 D C -3.029 173.318 176.300 0.077 0.000 1.121 203 D CA -0.923 53.113 54.000 0.060 0.000 0.941 203 D CB 1.384 42.207 40.800 0.038 0.000 2.846 203 D HN 0.023 nan 8.370 nan 0.000 0.517 204 P HA 0.250 nan 4.420 nan 0.000 0.254 204 P C -0.765 176.568 177.300 0.054 0.000 1.467 204 P CA 0.350 63.484 63.100 0.056 0.000 1.281 204 P CB -0.016 31.709 31.700 0.042 0.000 1.754 205 N N 0.004 118.747 118.700 0.071 0.000 3.185 205 N HA 0.147 4.887 4.740 0.001 0.000 0.238 205 N C -1.043 174.517 175.510 0.083 0.000 1.451 205 N CA -0.546 52.545 53.050 0.069 0.000 0.888 205 N CB 1.430 39.958 38.487 0.069 0.000 1.413 205 N HN 0.042 nan 8.380 nan 0.000 0.511 206 S N -0.014 115.727 115.700 0.069 0.000 2.592 206 S HA 0.465 4.936 4.470 0.001 0.000 0.305 206 S C -0.307 174.356 174.600 0.105 0.000 1.118 206 S CA -0.275 57.960 58.200 0.059 0.000 1.075 206 S CB -0.495 62.724 63.200 0.031 0.000 1.107 206 S HN 0.703 nan 8.310 nan 0.000 0.503 210 F N 1.574 121.498 119.950 -0.043 0.000 2.811 210 F HA 0.266 4.793 4.527 0.001 0.000 0.301 210 F C 2.440 178.093 175.800 -0.245 0.000 1.151 210 F CA 0.522 58.459 58.000 -0.105 0.000 1.412 210 F CB 0.175 39.160 39.000 -0.025 0.000 1.113 210 F HN -0.072 nan 8.300 nan 0.000 0.579 211 K N 0.347 120.668 120.400 -0.132 0.000 2.059 211 K HA -0.257 4.063 4.320 0.001 0.000 0.212 211 K C 2.547 179.036 176.600 -0.185 0.000 1.050 211 K CA 1.813 57.902 56.287 -0.329 0.000 0.927 211 K CB -0.398 31.983 32.500 -0.199 0.000 0.714 211 K HN 0.182 nan 8.250 nan 0.000 0.447 212 S N 0.147 115.758 115.700 -0.149 0.000 2.382 212 S HA -0.123 4.347 4.470 0.001 0.000 0.228 212 S C 1.959 176.416 174.600 -0.238 0.000 1.027 212 S CA 1.130 59.236 58.200 -0.157 0.000 0.991 212 S CB -0.181 62.940 63.200 -0.131 0.000 0.823 212 S HN 0.237 nan 8.310 nan 0.000 0.469 213 K N 1.014 121.243 120.400 -0.284 0.000 2.001 213 K HA 0.059 4.379 4.320 0.001 0.000 0.208 213 K C 2.119 178.391 176.600 -0.547 0.000 1.048 213 K CA 1.335 57.347 56.287 -0.458 0.000 0.932 213 K CB -0.823 31.337 32.500 -0.566 0.000 0.715 213 K HN 0.441 nan 8.250 nan 0.000 0.437 214 L N 1.048 122.010 121.223 -0.435 0.000 2.191 214 L HA -0.143 4.198 4.340 0.001 0.000 0.212 214 L C 1.531 178.147 176.870 -0.423 0.000 1.103 214 L CA -0.038 54.595 54.840 -0.346 0.000 0.769 214 L CB -0.377 41.598 42.059 -0.140 0.000 0.908 214 L HN 0.114 nan 8.230 nan 0.000 0.438 218 I N 1.178 121.611 120.570 -0.230 0.000 2.202 218 I HA -0.200 3.970 4.170 0.001 0.000 0.242 218 I C 2.475 178.472 176.117 -0.199 0.000 1.091 218 I CA 1.620 62.802 61.300 -0.198 0.000 1.368 218 I CB -0.125 37.699 38.000 -0.294 0.000 1.058 218 I HN 0.170 nan 8.210 nan 0.000 0.410 219 S N 0.134 115.708 115.700 -0.211 0.000 2.359 219 S HA -0.252 4.219 4.470 0.001 0.000 0.222 219 S C 1.007 175.516 174.600 -0.151 0.000 1.038 219 S CA 1.271 59.374 58.200 -0.163 0.000 1.051 219 S CB -0.453 62.656 63.200 -0.151 0.000 0.944 219 S HN 0.441 nan 8.310 nan 0.000 0.433 220 Q N 1.902 121.618 119.800 -0.139 0.000 2.613 220 Q HA 0.110 4.451 4.340 0.001 0.000 0.228 220 Q C -0.508 175.372 176.000 -0.200 0.000 1.318 220 Q CA 0.146 55.879 55.803 -0.117 0.000 0.907 220 Q CB -0.195 28.517 28.738 -0.043 0.000 1.593 220 Q HN 0.296 nan 8.270 nan 0.000 0.559 221 K N 4.390 124.603 120.400 -0.311 0.000 1.871 221 K HA -0.083 4.237 4.320 0.001 0.000 0.214 221 K C -0.519 175.583 176.600 -0.829 0.000 1.145 221 K CA 0.403 56.266 56.287 -0.706 0.000 1.263 221 K CB -0.748 31.352 32.500 -0.667 0.000 1.075 221 K HN 0.556 nan 8.250 nan 0.000 0.261 222 D N -0.413 119.663 120.400 -0.540 0.000 2.747 222 D HA -0.029 4.611 4.640 0.001 0.000 0.218 222 D C -0.868 175.440 176.300 0.013 0.000 1.230 222 D CA -0.656 53.230 54.000 -0.190 0.000 0.774 222 D CB 0.660 41.435 40.800 -0.042 0.000 1.667 222 D HN -0.086 nan 8.370 nan 0.000 0.499 223 T N 1.888 116.515 114.554 0.122 0.000 2.708 223 T HA 0.013 4.364 4.350 0.001 0.000 0.271 223 T C 0.114 174.841 174.700 0.045 0.000 0.985 223 T CA 0.137 62.266 62.100 0.048 0.000 1.229 223 T CB -0.660 68.044 68.868 -0.273 0.000 0.934 223 T HN 0.280 nan 8.240 nan 0.000 0.522 224 F N 4.793 124.752 119.950 0.015 0.000 2.661 224 F HA 0.239 4.766 4.527 0.001 0.000 0.356 224 F C 1.212 177.016 175.800 0.006 0.000 1.244 224 F CA -1.028 56.959 58.000 -0.021 0.000 1.290 224 F CB -0.492 38.399 39.000 -0.182 0.000 1.677 224 F HN 0.664 nan 8.300 nan 0.000 0.649 225 H N -0.020 119.125 119.070 0.126 0.000 2.357 225 H HA -0.229 4.328 4.556 0.001 0.000 0.296 225 H C 2.616 178.004 175.328 0.100 0.000 1.108 225 H CA 1.795 57.933 56.048 0.150 0.000 1.273 225 H CB -0.604 29.183 29.762 0.043 0.000 1.367 225 H HN 0.518 nan 8.280 nan 0.000 0.498 226 S N -0.471 115.267 115.700 0.063 0.000 2.393 226 S HA -0.299 4.171 4.470 0.001 0.000 0.234 226 S C 1.970 176.816 174.600 0.411 0.000 1.064 226 S CA 1.872 60.133 58.200 0.102 0.000 1.088 226 S CB -0.468 62.626 63.200 -0.176 0.000 0.939 226 S HN 0.441 nan 8.310 nan 0.000 0.448 227 F N 0.559 120.797 119.950 0.480 0.000 2.147 227 F HA 0.253 4.781 4.527 0.001 0.000 0.291 227 F C 1.694 177.659 175.800 0.275 0.000 1.093 227 F CA 1.020 59.223 58.000 0.337 0.000 1.263 227 F CB -0.617 38.371 39.000 -0.020 0.000 1.036 227 F HN 0.269 nan 8.300 nan 0.000 0.481 228 F N 0.548 120.714 119.950 0.361 0.000 2.449 228 F HA -0.214 4.314 4.527 0.001 0.000 0.299 228 F C 2.512 178.310 175.800 -0.003 0.000 1.092 228 F CA 0.941 59.026 58.000 0.143 0.000 1.446 228 F CB -0.486 38.615 39.000 0.168 0.000 1.084 228 F HN 0.198 nan 8.300 nan 0.000 0.567 229 Q N -0.268 119.572 119.800 0.067 0.000 2.123 229 Q HA -0.155 4.186 4.340 0.001 0.000 0.199 229 Q C 1.623 177.408 176.000 -0.359 0.000 0.966 229 Q CA 1.051 56.750 55.803 -0.173 0.000 0.845 229 Q CB 0.006 28.565 28.738 -0.298 0.000 0.907 229 Q HN 0.477 nan 8.270 nan 0.000 0.439 230 H N -1.747 117.216 119.070 -0.179 0.000 2.547 230 H HA 0.050 4.607 4.556 0.001 0.000 0.266 230 H C -0.287 174.535 175.328 -0.844 0.000 0.988 230 H CA 0.551 56.328 56.048 -0.451 0.000 1.147 230 H CB 0.293 29.717 29.762 -0.563 0.000 1.365 230 H HN 0.182 nan 8.280 nan 0.000 0.589 231 F N 0.815 120.764 119.950 -0.001 0.000 2.520 231 F HA 0.115 4.643 4.527 0.002 0.000 0.371 231 F C 0.566 176.371 175.800 0.007 0.000 1.540 231 F CA -0.719 57.277 58.000 -0.007 0.000 1.091 231 F CB 0.367 39.234 39.000 -0.222 0.000 1.488 231 F HN -0.107 nan 8.300 nan 0.000 0.538 232 S N -1.386 114.344 115.700 0.050 0.000 2.617 232 S HA 0.072 4.543 4.470 0.001 0.000 0.259 232 S C 1.096 175.717 174.600 0.036 0.000 1.301 232 S CA -0.334 57.870 58.200 0.006 0.000 0.984 232 S CB 0.722 63.832 63.200 -0.150 0.000 0.954 232 S HN 0.405 nan 8.310 nan 0.000 0.572 233 Y N 1.238 121.499 120.300 -0.064 0.000 2.207 233 Y HA -0.170 4.380 4.550 0.001 0.000 0.287 233 Y C 2.644 178.512 175.900 -0.054 0.000 1.156 233 Y CA 2.225 60.288 58.100 -0.060 0.000 1.182 233 Y CB -0.396 38.018 38.460 -0.076 0.000 0.979 233 Y HN 0.777 nan 8.280 nan 0.000 0.521 234 N N -0.418 118.322 118.700 0.066 0.000 2.120 234 N HA -0.170 4.571 4.740 0.001 0.000 0.188 234 N C 0.306 175.833 175.510 0.029 0.000 1.024 234 N CA 0.922 53.979 53.050 0.011 0.000 0.852 234 N CB -0.352 38.102 38.487 -0.055 0.000 1.003 234 N HN 0.492 nan 8.380 nan 0.000 0.424 239 K N 1.514 121.914 120.400 -0.000 0.000 2.057 239 K HA 0.080 4.401 4.320 0.001 0.000 0.207 239 K C 1.819 178.417 176.600 -0.004 0.000 1.049 239 K CA 1.167 57.443 56.287 -0.018 0.000 0.931 239 K CB -0.105 32.363 32.500 -0.053 0.000 0.714 239 K HN 0.144 nan 8.250 nan 0.000 0.440 240 I N 0.617 121.181 120.570 -0.010 0.000 2.361 240 I HA -0.284 3.886 4.170 0.001 0.000 0.251 240 I C 1.701 177.929 176.117 0.185 0.000 1.133 240 I CA 1.232 62.564 61.300 0.054 0.000 1.413 240 I CB -0.099 37.913 38.000 0.020 0.000 1.073 240 I HN 0.121 nan 8.210 nan 0.000 0.424 241 K N 0.333 120.832 120.400 0.164 0.000 2.439 241 K HA -0.066 4.255 4.320 0.001 0.000 0.197 241 K C 2.164 178.857 176.600 0.154 0.000 1.041 241 K CA 1.356 57.758 56.287 0.191 0.000 0.970 241 K CB -0.021 32.563 32.500 0.141 0.000 0.773 241 K HN 0.391 nan 8.250 nan 0.000 0.479 242 S N -0.164 115.608 115.700 0.120 0.000 2.446 242 S HA -0.130 4.341 4.470 0.001 0.000 0.225 242 S C 1.979 176.629 174.600 0.082 0.000 1.016 242 S CA 0.177 58.443 58.200 0.109 0.000 0.943 242 S CB -0.370 62.856 63.200 0.043 0.000 0.786 242 S HN 0.386 nan 8.310 nan 0.000 0.508 243 Y N 2.545 122.804 120.300 -0.068 0.000 2.220 243 Y HA 0.084 4.634 4.550 0.001 0.000 0.291 243 Y C 2.221 178.171 175.900 0.084 0.000 1.129 243 Y CA 1.123 59.162 58.100 -0.100 0.000 1.161 243 Y CB -0.620 37.835 38.460 -0.009 0.000 0.997 243 Y HN 0.131 nan 8.280 nan 0.000 0.522 244 V N 1.355 121.309 119.914 0.066 0.000 2.594 244 V HA -0.298 3.823 4.120 0.001 0.000 0.253 244 V C 1.914 178.024 176.094 0.028 0.000 1.069 244 V CA 2.021 64.327 62.300 0.011 0.000 1.082 244 V CB -0.663 31.250 31.823 0.150 0.000 0.680 244 V HN 0.496 nan 8.190 nan 0.000 0.469 245 N N -0.854 117.915 118.700 0.116 0.000 2.300 245 N HA -0.104 4.637 4.740 0.001 0.000 0.179 245 N C 1.671 177.258 175.510 0.128 0.000 1.016 245 N CA 1.117 54.245 53.050 0.130 0.000 0.876 245 N CB -0.245 38.345 38.487 0.171 0.000 0.979 245 N HN 0.480 nan 8.380 nan 0.000 0.432 246 Y N 0.724 120.961 120.300 -0.105 0.000 2.373 246 Y HA 0.013 4.564 4.550 0.001 0.000 0.293 246 Y C 2.304 178.137 175.900 -0.113 0.000 1.129 246 Y CA 0.178 58.226 58.100 -0.086 0.000 1.226 246 Y CB -0.417 37.970 38.460 -0.122 0.000 1.000 246 Y HN -0.169 nan 8.280 nan 0.000 0.549 247 V N -0.629 119.248 119.914 -0.062 0.000 2.407 247 V HA -0.222 3.899 4.120 0.001 0.000 0.245 247 V C 2.267 178.345 176.094 -0.026 0.000 1.041 247 V CA 1.164 63.409 62.300 -0.093 0.000 1.040 247 V CB -0.632 31.077 31.823 -0.189 0.000 0.671 247 V HN 0.310 nan 8.190 nan 0.000 0.455 248 L N 0.883 122.098 121.223 -0.015 0.000 2.083 248 L HA -0.185 4.156 4.340 0.001 0.000 0.209 248 L C 2.783 179.648 176.870 -0.008 0.000 1.083 248 L CA 1.966 56.803 54.840 -0.004 0.000 0.752 248 L CB -0.667 41.398 42.059 0.009 0.000 0.899 248 L HN 0.582 nan 8.230 nan 0.000 0.433 249 S N -0.807 114.882 115.700 -0.018 0.000 2.355 249 S HA -0.261 4.210 4.470 0.001 0.000 0.222 249 S C 1.847 176.439 174.600 -0.013 0.000 1.031 249 S CA 1.310 59.492 58.200 -0.030 0.000 0.993 249 S CB -0.376 62.780 63.200 -0.074 0.000 0.859 249 S HN 0.502 nan 8.310 nan 0.000 0.453 250 E N 1.480 121.680 120.200 0.000 0.000 2.031 250 E HA -0.173 4.178 4.350 0.001 0.000 0.193 250 E C 1.939 178.552 176.600 0.021 0.000 0.994 250 E CA 1.166 57.576 56.400 0.016 0.000 0.800 250 E CB -0.137 29.585 29.700 0.036 0.000 0.752 250 E HN 0.573 nan 8.360 nan 0.000 0.447 251 K N 0.164 120.577 120.400 0.021 0.000 2.432 251 K HA 0.005 4.326 4.320 0.001 0.000 0.196 251 K C 2.073 178.689 176.600 0.027 0.000 1.038 251 K CA 0.518 56.824 56.287 0.031 0.000 0.986 251 K CB 0.025 32.541 32.500 0.027 0.000 0.782 251 K HN -0.018 nan 8.250 nan 0.000 0.485 252 S N 1.139 116.845 115.700 0.012 0.000 2.493 252 S HA -0.088 4.383 4.470 0.001 0.000 0.243 252 S C 1.436 176.043 174.600 0.011 0.000 0.991 252 S CA 1.366 59.571 58.200 0.007 0.000 0.957 252 S CB -0.098 63.100 63.200 -0.003 0.000 0.756 252 S HN 0.377 nan 8.310 nan 0.000 0.521 253 S N 0.651 116.361 115.700 0.017 0.000 2.582 253 S HA 0.178 4.648 4.470 0.001 0.000 0.234 253 S C 0.494 175.112 174.600 0.031 0.000 0.961 253 S CA -0.177 58.031 58.200 0.015 0.000 0.953 253 S CB -0.274 62.936 63.200 0.016 0.000 0.800 253 S HN 0.528 nan 8.310 nan 0.000 0.471 254 T N -0.948 113.636 114.554 0.050 0.000 2.910 254 T HA 0.417 4.767 4.350 0.001 0.000 0.293 254 T C 0.660 175.382 174.700 0.036 0.000 1.015 254 T CA -0.722 61.431 62.100 0.088 0.000 1.094 254 T CB 0.440 69.388 68.868 0.135 0.000 0.968 254 T HN 0.102 nan 8.240 nan 0.000 0.521 255 F N 2.088 121.954 119.950 -0.140 0.000 2.050 255 F HA -0.153 4.374 4.527 0.001 0.000 0.294 255 F C 1.248 176.843 175.800 -0.341 0.000 1.113 255 F CA 1.531 59.318 58.000 -0.355 0.000 1.225 255 F CB -0.502 37.992 39.000 -0.845 0.000 0.953 255 F HN 0.541 nan 8.300 nan 0.000 0.501 259 A N 1.507 124.069 122.820 -0.429 0.000 1.940 259 A HA -0.018 4.302 4.320 0.001 0.000 0.219 259 A C 2.180 179.601 177.584 -0.271 0.000 1.176 259 A CA 2.268 54.048 52.037 -0.429 0.000 0.631 259 A CB -0.737 17.829 19.000 -0.724 0.000 0.814 259 A HN 0.476 nan 8.150 nan 0.000 0.446 260 A N -0.338 122.337 122.820 -0.242 0.000 1.969 260 A HA 0.209 4.529 4.320 0.001 0.000 0.218 260 A C 2.438 179.969 177.584 -0.088 0.000 1.169 260 A CA 1.863 53.809 52.037 -0.152 0.000 0.635 260 A CB -0.811 18.116 19.000 -0.123 0.000 0.810 260 A HN 0.985 nan 8.150 nan 0.000 0.445 261 A N 0.239 123.011 122.820 -0.080 0.000 1.873 261 A HA -0.128 4.193 4.320 0.001 0.000 0.215 261 A C 2.066 179.617 177.584 -0.056 0.000 1.186 261 A CA 1.647 53.654 52.037 -0.050 0.000 0.616 261 A CB -0.436 18.538 19.000 -0.043 0.000 0.823 261 A HN 0.534 nan 8.150 nan 0.000 0.442 262 K N -0.243 120.110 120.400 -0.077 0.000 2.074 262 K HA -0.129 4.191 4.320 0.001 0.000 0.209 262 K C 1.813 178.380 176.600 -0.056 0.000 1.048 262 K CA 1.571 57.819 56.287 -0.067 0.000 0.926 262 K CB -0.507 31.943 32.500 -0.083 0.000 0.713 262 K HN 0.317 nan 8.250 nan 0.000 0.444 263 V N 1.107 120.982 119.914 -0.064 0.000 2.343 263 V HA -0.202 3.918 4.120 0.001 0.000 0.247 263 V C 2.264 178.336 176.094 -0.035 0.000 1.051 263 V CA 1.466 63.736 62.300 -0.051 0.000 1.036 263 V CB -0.318 31.470 31.823 -0.059 0.000 0.654 263 V HN 0.096 nan 8.190 nan 0.000 0.451 264 V N 1.227 121.122 119.914 -0.033 0.000 2.515 264 V HA -0.238 3.882 4.120 0.001 0.000 0.250 264 V C 2.559 178.642 176.094 -0.017 0.000 1.058 264 V CA 2.062 64.350 62.300 -0.020 0.000 1.064 264 V CB -0.802 31.014 31.823 -0.013 0.000 0.675 264 V HN 0.863 nan 8.190 nan 0.000 0.461 265 E N 0.311 120.498 120.200 -0.022 0.000 2.150 265 E HA -0.098 4.252 4.350 0.001 0.000 0.193 265 E C 1.342 177.932 176.600 -0.017 0.000 0.985 265 E CA 0.994 57.383 56.400 -0.019 0.000 0.814 265 E CB -0.185 29.502 29.700 -0.022 0.000 0.752 265 E HN 0.538 nan 8.360 nan 0.000 0.466 266 S N 0.000 115.688 115.700 -0.019 0.000 2.498 266 S HA 0.000 4.471 4.470 0.001 0.000 0.327 266 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 266 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 266 S HN 0.000 nan 8.310 nan 0.000 0.517