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 1h6o_1_A DATA FIRST_RESID 62 DATA SEQUENCE EDAGLVAEAE AVAAGWMLDF LCLSLCRAFR DGRSEDFRRT RNSAEAIIHG DATA SEQUENCE LSSLTACQLR TIYICQFLTR IAAGKTLXXQ FENDERITPL ESALMIWGSI DATA SEQUENCE EKEHDKLHEE IQNLIKIQAI AVCMENGNFK EAEEVFERIF GDPXXXXXXX DATA SEQUENCE SKLLMIISQK DTFHSFFQHF SYNHMMEKIK SYVNYVLSEK SSTFLMKAAA DATA SEQUENCE KVVE 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 62 E HA 0.000 nan 4.350 nan 0.000 0.291 62 E C 0.000 176.599 176.600 -0.001 0.000 1.382 62 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 62 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 63 D N -0.083 120.316 120.400 -0.001 0.000 2.844 63 D HA 0.544 5.183 4.640 -0.000 0.000 0.217 63 D C 0.628 176.926 176.300 -0.003 0.000 1.121 63 D CA 1.273 55.272 54.000 -0.002 0.000 0.829 63 D CB 0.443 41.243 40.800 -0.001 0.000 1.194 63 D HN 2.056 nan 8.370 nan 0.000 0.513 64 A N 0.073 122.890 122.820 -0.005 0.000 2.565 64 A HA 0.886 5.206 4.320 -0.000 0.000 0.298 64 A C 1.340 178.918 177.584 -0.010 0.000 1.062 64 A CA 0.575 52.608 52.037 -0.007 0.000 0.723 64 A CB 1.065 20.062 19.000 -0.006 0.000 1.282 64 A HN 2.424 nan 8.150 nan 0.000 0.400 65 G N -0.872 107.921 108.800 -0.012 0.000 2.417 65 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.233 65 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.233 65 G C 1.540 176.428 174.900 -0.021 0.000 1.103 65 G CA 1.720 46.811 45.100 -0.016 0.000 0.647 65 G HN 2.305 nan 8.290 nan 0.000 0.512 66 L N 0.637 121.849 121.223 -0.019 0.000 2.313 66 L HA 0.586 4.925 4.340 -0.000 0.000 0.214 66 L C 3.069 179.923 176.870 -0.027 0.000 1.119 66 L CA 2.523 57.348 54.840 -0.024 0.000 0.809 66 L CB -1.269 40.779 42.059 -0.019 0.000 0.933 66 L HN 0.611 nan 8.230 nan 0.000 0.449 67 V N 0.189 120.092 119.914 -0.019 0.000 2.307 67 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 67 V C 3.197 179.277 176.094 -0.024 0.000 1.045 67 V CA 1.859 64.150 62.300 -0.016 0.000 1.024 67 V CB -1.077 30.742 31.823 -0.008 0.000 0.651 67 V HN 0.734 nan 8.190 nan 0.000 0.449 68 A N 0.136 122.941 122.820 -0.024 0.000 1.892 68 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 68 A C 2.340 179.897 177.584 -0.045 0.000 1.188 68 A CA 2.648 54.668 52.037 -0.028 0.000 0.631 68 A CB -0.958 18.027 19.000 -0.024 0.000 0.822 68 A HN 0.634 nan 8.150 nan 0.000 0.447 69 E N -0.494 119.676 120.200 -0.051 0.000 2.153 69 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 69 E C 2.232 178.771 176.600 -0.102 0.000 0.988 69 E CA 1.967 58.323 56.400 -0.072 0.000 0.811 69 E CB -1.096 28.565 29.700 -0.064 0.000 0.746 69 E HN 1.025 nan 8.360 nan 0.000 0.466 70 A N 0.991 123.761 122.820 -0.082 0.000 1.902 70 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 70 A C 2.201 179.714 177.584 -0.118 0.000 1.181 70 A CA 1.682 53.661 52.037 -0.097 0.000 0.623 70 A CB -0.293 18.682 19.000 -0.042 0.000 0.818 70 A HN 0.584 nan 8.150 nan 0.000 0.443 71 E N -0.106 120.050 120.200 -0.073 0.000 2.085 71 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 71 E C 2.310 178.853 176.600 -0.096 0.000 0.994 71 E CA 1.008 57.374 56.400 -0.056 0.000 0.801 71 E CB -0.344 29.339 29.700 -0.028 0.000 0.743 71 E HN 0.619 nan 8.360 nan 0.000 0.453 72 A N 1.553 124.304 122.820 -0.115 0.000 1.940 72 A HA -0.168 4.151 4.320 -0.000 0.000 0.219 72 A C 2.627 180.071 177.584 -0.233 0.000 1.176 72 A CA 1.968 53.925 52.037 -0.134 0.000 0.631 72 A CB -1.206 17.724 19.000 -0.117 0.000 0.814 72 A HN 0.243 nan 8.150 nan 0.000 0.446 73 V N -1.011 118.690 119.914 -0.355 0.000 2.358 73 V HA 0.070 4.189 4.120 -0.000 0.000 0.246 73 V C 2.764 178.311 176.094 -0.912 0.000 1.047 73 V CA 2.810 64.691 62.300 -0.697 0.000 1.035 73 V CB -1.308 30.028 31.823 -0.811 0.000 0.658 73 V HN 0.590 nan 8.190 nan 0.000 0.452 74 A N -0.231 122.296 122.820 -0.489 0.000 2.067 74 A HA 0.236 4.556 4.320 -0.000 0.000 0.219 74 A C 2.495 180.121 177.584 0.069 0.000 1.158 74 A CA 2.101 54.127 52.037 -0.019 0.000 0.661 74 A CB -0.572 18.510 19.000 0.137 0.000 0.801 74 A HN 1.135 nan 8.150 nan 0.000 0.452 75 A N -0.220 122.573 122.820 -0.044 0.000 1.832 75 A HA 0.199 4.519 4.320 -0.000 0.000 0.214 75 A C 2.457 180.063 177.584 0.037 0.000 1.204 75 A CA 1.671 53.716 52.037 0.012 0.000 0.606 75 A CB -1.571 17.415 19.000 -0.023 0.000 0.849 75 A HN 0.791 nan 8.150 nan 0.000 0.445 76 G N -1.533 107.236 108.800 -0.052 0.000 2.517 76 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.222 76 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.222 76 G C 1.342 176.332 174.900 0.151 0.000 1.109 76 G CA 1.092 46.185 45.100 -0.012 0.000 0.746 76 G HN 0.551 nan 8.290 nan 0.000 0.576 77 W N 0.578 121.939 121.300 0.102 0.000 2.378 77 W HA 0.106 4.767 4.660 0.000 0.000 0.313 77 W C 2.842 179.461 176.519 0.166 0.000 1.197 77 W CA 0.708 58.152 57.345 0.165 0.000 1.304 77 W CB -1.075 28.523 29.460 0.230 0.000 1.148 77 W HN 0.202 nan 8.180 nan 0.000 0.494 78 M N -0.141 119.684 119.600 0.376 0.000 2.082 78 M HA -0.244 4.236 4.480 -0.000 0.000 0.258 78 M C 2.208 178.662 176.300 0.256 0.000 1.069 78 M CA 1.453 56.926 55.300 0.288 0.000 1.102 78 M CB -1.221 31.497 32.600 0.197 0.000 1.336 78 M HN -0.086 nan 8.290 nan 0.000 0.404 79 L N 0.713 122.045 121.223 0.181 0.000 2.013 79 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 79 L C 1.703 178.645 176.870 0.120 0.000 1.073 79 L CA 2.199 57.110 54.840 0.117 0.000 0.753 79 L CB -0.954 41.148 42.059 0.071 0.000 0.890 79 L HN 0.394 nan 8.230 nan 0.000 0.432 80 D N -1.013 119.488 120.400 0.169 0.000 2.194 80 D HA -0.189 4.451 4.640 -0.000 0.000 0.204 80 D C 1.967 178.353 176.300 0.143 0.000 0.964 80 D CA 1.007 55.095 54.000 0.147 0.000 0.846 80 D CB -0.035 40.876 40.800 0.184 0.000 0.962 80 D HN 0.373 nan 8.370 nan 0.000 0.490 81 F N 1.864 121.864 119.950 0.082 0.000 2.146 81 F HA -0.095 4.431 4.527 -0.001 0.000 0.298 81 F C 2.109 177.928 175.800 0.030 0.000 1.096 81 F CA 1.026 59.052 58.000 0.043 0.000 1.275 81 F CB -0.299 38.720 39.000 0.031 0.000 1.008 81 F HN -0.169 nan 8.300 nan 0.000 0.480 82 L N -0.842 120.367 121.223 -0.024 0.000 2.156 82 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 82 L C 2.802 179.591 176.870 -0.134 0.000 1.095 82 L CA 1.034 55.801 54.840 -0.122 0.000 0.770 82 L CB -0.931 41.142 42.059 0.024 0.000 0.914 82 L HN 0.413 nan 8.230 nan 0.000 0.439 83 C N 0.147 119.411 119.300 -0.060 0.000 2.425 83 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 83 C C 2.747 177.703 174.990 -0.058 0.000 1.280 83 C CA 0.775 59.771 59.018 -0.036 0.000 1.744 83 C CB -0.606 27.139 27.740 0.008 0.000 1.989 83 C HN 0.520 nan 8.230 nan 0.000 0.491 84 L N 1.122 122.279 121.223 -0.111 0.000 2.056 84 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 84 L C 2.745 179.514 176.870 -0.169 0.000 1.078 84 L CA 2.661 57.425 54.840 -0.126 0.000 0.749 84 L CB -1.192 40.772 42.059 -0.158 0.000 0.901 84 L HN 0.451 nan 8.230 nan 0.000 0.433 85 S N -0.840 114.670 115.700 -0.316 0.000 2.348 85 S HA -0.203 4.267 4.470 -0.000 0.000 0.221 85 S C 2.076 176.625 174.600 -0.085 0.000 1.033 85 S CA 1.611 59.650 58.200 -0.268 0.000 1.010 85 S CB -0.617 62.342 63.200 -0.402 0.000 0.891 85 S HN 0.444 nan 8.310 nan 0.000 0.442 86 L N 1.373 122.546 121.223 -0.083 0.000 2.129 86 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 86 L C 2.447 179.448 176.870 0.218 0.000 1.087 86 L CA 1.895 56.730 54.840 -0.007 0.000 0.757 86 L CB -0.823 41.166 42.059 -0.115 0.000 0.896 86 L HN 0.492 nan 8.230 nan 0.000 0.434 87 C N -0.937 118.446 119.300 0.138 0.000 2.476 87 C HA -0.085 4.375 4.460 -0.000 0.000 0.278 87 C C 2.764 177.894 174.990 0.233 0.000 1.274 87 C CA 0.587 59.727 59.018 0.203 0.000 1.713 87 C CB -0.931 26.874 27.740 0.109 0.000 2.039 87 C HN 0.498 nan 8.230 nan 0.000 0.484 88 R N 1.165 121.740 120.500 0.124 0.000 2.080 88 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 88 R C 2.423 178.798 176.300 0.125 0.000 1.137 88 R CA 1.737 57.893 56.100 0.094 0.000 0.943 88 R CB -0.724 29.595 30.300 0.032 0.000 0.846 88 R HN 0.545 nan 8.270 nan 0.000 0.431 89 A N 0.844 123.761 122.820 0.162 0.000 1.940 89 A HA -0.221 4.098 4.320 -0.000 0.000 0.219 89 A C 1.963 179.673 177.584 0.210 0.000 1.176 89 A CA 1.324 53.475 52.037 0.190 0.000 0.631 89 A CB -0.650 18.505 19.000 0.257 0.000 0.814 89 A HN 0.376 nan 8.150 nan 0.000 0.446 90 F N 1.208 121.256 119.950 0.163 0.000 2.075 90 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 90 F C 2.541 178.326 175.800 -0.025 0.000 1.113 90 F CA 2.071 60.079 58.000 0.013 0.000 1.218 90 F CB -0.328 38.716 39.000 0.074 0.000 0.984 90 F HN 0.339 nan 8.300 nan 0.000 0.472 91 R N 0.243 120.749 120.500 0.011 0.000 2.075 91 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 91 R C 1.099 177.320 176.300 -0.131 0.000 1.126 91 R CA 2.021 58.065 56.100 -0.094 0.000 0.963 91 R CB -1.058 29.276 30.300 0.056 0.000 0.858 91 R HN 0.201 nan 8.270 nan 0.000 0.435 92 D N 0.527 120.891 120.400 -0.059 0.000 2.352 92 D HA 0.076 4.716 4.640 -0.000 0.000 0.232 92 D C 0.542 176.795 176.300 -0.078 0.000 1.055 92 D CA 1.039 55.008 54.000 -0.052 0.000 0.891 92 D CB 0.145 40.940 40.800 -0.008 0.000 0.897 92 D HN 0.590 nan 8.370 nan 0.000 0.529 93 G N 2.011 110.721 108.800 -0.150 0.000 2.366 93 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.299 93 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.299 93 G C 0.222 175.081 174.900 -0.068 0.000 1.020 93 G CA -0.180 44.824 45.100 -0.159 0.000 1.026 93 G HN 0.336 nan 8.290 nan 0.000 0.512 94 R N 0.602 121.096 120.500 -0.009 0.000 3.436 94 R HA 0.359 4.698 4.340 -0.000 0.000 0.247 94 R C 1.811 178.162 176.300 0.085 0.000 1.434 94 R CA 0.328 56.450 56.100 0.037 0.000 1.543 94 R CB 0.521 30.856 30.300 0.058 0.000 1.289 94 R HN 0.341 nan 8.270 nan 0.000 0.664 95 S N 1.593 117.321 115.700 0.047 0.000 2.414 95 S HA -0.261 4.209 4.470 -0.000 0.000 0.238 95 S C 1.020 175.700 174.600 0.134 0.000 1.055 95 S CA 1.595 59.842 58.200 0.078 0.000 1.174 95 S CB 0.022 63.239 63.200 0.029 0.000 1.087 95 S HN 0.495 nan 8.310 nan 0.000 0.428 96 E N 1.347 121.598 120.200 0.085 0.000 1.774 96 E HA 0.270 4.620 4.350 -0.000 0.000 0.265 96 E C -0.162 176.487 176.600 0.082 0.000 1.207 96 E CA 0.391 56.838 56.400 0.077 0.000 1.054 96 E CB -0.130 29.599 29.700 0.048 0.000 1.074 96 E HN 0.503 nan 8.360 nan 0.000 0.433 97 D N 0.480 120.946 120.400 0.111 0.000 1.018 97 D HA -0.130 4.510 4.640 -0.000 0.000 0.859 97 D C 0.684 177.049 176.300 0.109 0.000 0.471 97 D CA 0.081 54.137 54.000 0.093 0.000 1.249 97 D CB -1.249 39.608 40.800 0.095 0.000 1.833 97 D HN 0.297 nan 8.370 nan 0.000 0.363 98 F N 2.383 122.356 119.950 0.040 0.000 2.095 98 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 98 F C 2.281 178.109 175.800 0.048 0.000 1.104 98 F CA 2.179 60.213 58.000 0.057 0.000 1.232 98 F CB -0.006 39.048 39.000 0.090 0.000 0.987 98 F HN -0.103 nan 8.300 nan 0.000 0.475 99 R N 0.429 121.035 120.500 0.176 0.000 2.091 99 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 99 R C 2.624 178.906 176.300 -0.031 0.000 1.136 99 R CA 1.950 58.095 56.100 0.074 0.000 0.959 99 R CB -0.420 29.957 30.300 0.129 0.000 0.856 99 R HN 0.341 nan 8.270 nan 0.000 0.437 100 R N -0.039 120.457 120.500 -0.007 0.000 2.081 100 R HA -0.081 4.258 4.340 -0.000 0.000 0.235 100 R C 2.254 178.526 176.300 -0.048 0.000 1.131 100 R CA 2.091 58.184 56.100 -0.013 0.000 0.960 100 R CB -1.829 28.478 30.300 0.012 0.000 0.856 100 R HN 0.444 nan 8.270 nan 0.000 0.436 101 T N 0.086 114.584 114.554 -0.094 0.000 2.821 101 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 101 T C 2.037 176.639 174.700 -0.165 0.000 1.046 101 T CA 1.227 63.255 62.100 -0.119 0.000 1.139 101 T CB -0.257 68.517 68.868 -0.157 0.000 0.871 101 T HN 0.604 nan 8.240 nan 0.000 0.454 102 R N 1.321 121.653 120.500 -0.280 0.000 2.120 102 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 102 R C 1.848 178.087 176.300 -0.102 0.000 1.123 102 R CA 1.491 57.438 56.100 -0.254 0.000 0.975 102 R CB -0.276 29.800 30.300 -0.372 0.000 0.866 102 R HN 0.252 nan 8.270 nan 0.000 0.446 103 N N 0.438 119.095 118.700 -0.071 0.000 2.084 103 N HA -0.102 4.638 4.740 -0.000 0.000 0.190 103 N C 1.743 177.249 175.510 -0.008 0.000 1.030 103 N CA 2.043 55.078 53.050 -0.024 0.000 0.849 103 N CB -0.315 38.163 38.487 -0.015 0.000 1.012 103 N HN 0.163 nan 8.380 nan 0.000 0.423 104 S N 0.569 116.263 115.700 -0.009 0.000 2.368 104 S HA -0.034 4.435 4.470 -0.000 0.000 0.224 104 S C 2.079 176.695 174.600 0.026 0.000 1.029 104 S CA 1.003 59.213 58.200 0.016 0.000 0.988 104 S CB -0.475 62.743 63.200 0.029 0.000 0.838 104 S HN 0.493 nan 8.310 nan 0.000 0.462 105 A N 1.936 124.756 122.820 0.001 0.000 1.851 105 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 105 A C 2.049 179.656 177.584 0.038 0.000 1.195 105 A CA 1.677 53.719 52.037 0.008 0.000 0.622 105 A CB -0.810 18.169 19.000 -0.035 0.000 0.831 105 A HN 0.515 nan 8.150 nan 0.000 0.444 106 E N -0.544 119.682 120.200 0.044 0.000 2.097 106 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 106 E C 2.297 179.025 176.600 0.214 0.000 1.000 106 E CA 1.102 57.573 56.400 0.118 0.000 0.804 106 E CB -0.284 29.481 29.700 0.108 0.000 0.740 106 E HN 0.630 nan 8.360 nan 0.000 0.454 107 A N 0.692 123.577 122.820 0.108 0.000 1.873 107 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 107 A C 2.091 179.738 177.584 0.105 0.000 1.186 107 A CA 1.066 53.149 52.037 0.077 0.000 0.616 107 A CB -0.386 18.625 19.000 0.020 0.000 0.823 107 A HN 0.119 nan 8.150 nan 0.000 0.442 108 I N 0.288 120.908 120.570 0.083 0.000 2.286 108 I HA -0.209 3.960 4.170 -0.000 0.000 0.248 108 I C 2.254 178.415 176.117 0.073 0.000 1.115 108 I CA 0.993 62.337 61.300 0.074 0.000 1.392 108 I CB -0.254 37.789 38.000 0.072 0.000 1.065 108 I HN 0.328 nan 8.210 nan 0.000 0.418 109 I N -0.640 119.973 120.570 0.072 0.000 2.226 109 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 109 I C 2.310 178.433 176.117 0.010 0.000 1.100 109 I CA 1.387 62.699 61.300 0.020 0.000 1.374 109 I CB -0.739 37.252 38.000 -0.016 0.000 1.057 109 I HN 0.270 nan 8.210 nan 0.000 0.413 110 H N 0.588 119.659 119.070 0.002 0.000 2.457 110 H HA -0.087 4.469 4.556 -0.000 0.000 0.297 110 H C 2.096 177.424 175.328 -0.000 0.000 1.092 110 H CA 1.340 57.389 56.048 0.002 0.000 1.309 110 H CB -0.453 29.312 29.762 0.005 0.000 1.382 110 H HN 0.332 nan 8.280 nan 0.000 0.535 111 G N -0.146 108.724 108.800 0.116 0.000 3.094 111 G HA2 0.156 4.116 3.960 -0.000 0.000 0.208 111 G HA3 0.156 4.116 3.960 -0.000 0.000 0.208 111 G C -0.172 174.743 174.900 0.025 0.000 1.189 111 G CA 0.058 45.194 45.100 0.062 0.000 0.856 111 G HN 0.172 nan 8.290 nan 0.000 0.510 112 L N 0.246 121.474 121.223 0.009 0.000 2.438 112 L HA 0.316 4.656 4.340 -0.000 0.000 0.270 112 L C 0.681 177.536 176.870 -0.025 0.000 0.972 112 L CA -0.656 54.175 54.840 -0.016 0.000 0.831 112 L CB 2.406 44.447 42.059 -0.029 0.000 1.273 112 L HN 0.078 nan 8.230 nan 0.000 0.405 113 S N -0.767 114.920 115.700 -0.022 0.000 2.539 113 S HA 0.183 4.653 4.470 -0.000 0.000 0.221 113 S C 0.371 174.955 174.600 -0.026 0.000 0.987 113 S CA -0.309 57.877 58.200 -0.022 0.000 0.929 113 S CB 0.559 63.751 63.200 -0.012 0.000 0.832 113 S HN 0.522 nan 8.310 nan 0.000 0.492 114 S N 0.282 115.962 115.700 -0.032 0.000 2.541 114 S HA 0.786 5.256 4.470 -0.000 0.000 0.271 114 S C -1.785 172.789 174.600 -0.043 0.000 1.133 114 S CA -0.755 57.425 58.200 -0.033 0.000 0.876 114 S CB 1.216 64.398 63.200 -0.031 0.000 1.105 114 S HN 0.382 nan 8.310 nan 0.000 0.470 115 L N 2.922 124.119 121.223 -0.044 0.000 2.472 115 L HA 0.499 4.839 4.340 -0.000 0.000 0.260 115 L C 0.478 177.320 176.870 -0.047 0.000 0.963 115 L CA -0.953 53.854 54.840 -0.055 0.000 0.829 115 L CB 2.507 44.519 42.059 -0.078 0.000 1.348 115 L HN 0.871 nan 8.230 nan 0.000 0.408 116 T N -1.227 113.300 114.554 -0.045 0.000 2.698 116 T HA 0.347 4.697 4.350 -0.000 0.000 0.295 116 T C 1.197 175.878 174.700 -0.033 0.000 1.007 116 T CA 0.206 62.286 62.100 -0.034 0.000 0.980 116 T CB 1.169 70.019 68.868 -0.030 0.000 1.036 116 T HN 0.668 nan 8.240 nan 0.000 0.526 117 A N -0.461 122.347 122.820 -0.019 0.000 1.929 117 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 117 A C 2.702 180.278 177.584 -0.014 0.000 1.176 117 A CA 1.414 53.445 52.037 -0.010 0.000 0.628 117 A CB -1.513 17.486 19.000 -0.000 0.000 0.816 117 A HN 1.116 nan 8.150 nan 0.000 0.444 118 C N -0.162 119.132 119.300 -0.011 0.000 2.429 118 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 118 C C 2.568 177.545 174.990 -0.022 0.000 1.262 118 C CA 1.642 60.658 59.018 -0.004 0.000 1.733 118 C CB -1.475 26.271 27.740 0.009 0.000 2.010 118 C HN 0.658 nan 8.230 nan 0.000 0.483 119 Q N 0.428 120.204 119.800 -0.041 0.000 2.079 119 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 119 Q C 2.382 178.294 176.000 -0.146 0.000 0.974 119 Q CA 1.646 57.408 55.803 -0.068 0.000 0.840 119 Q CB -0.268 28.431 28.738 -0.065 0.000 0.898 119 Q HN 0.711 nan 8.270 nan 0.000 0.430 120 L N 0.319 121.432 121.223 -0.185 0.000 2.131 120 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 120 L C 2.660 179.283 176.870 -0.411 0.000 1.092 120 L CA 1.018 55.616 54.840 -0.404 0.000 0.759 120 L CB -0.406 41.504 42.059 -0.248 0.000 0.903 120 L HN 0.219 nan 8.230 nan 0.000 0.435 121 R N -0.116 120.315 120.500 -0.116 0.000 2.073 121 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 121 R C 2.226 178.527 176.300 0.001 0.000 1.134 121 R CA 2.052 58.158 56.100 0.012 0.000 0.952 121 R CB -0.264 30.056 30.300 0.033 0.000 0.850 121 R HN 0.244 nan 8.270 nan 0.000 0.433 122 T N 1.663 116.195 114.554 -0.036 0.000 2.595 122 T HA -0.179 4.171 4.350 -0.000 0.000 0.264 122 T C 1.916 176.603 174.700 -0.021 0.000 1.058 122 T CA 1.911 64.007 62.100 -0.008 0.000 1.166 122 T CB -0.337 68.524 68.868 -0.011 0.000 0.863 122 T HN 0.206 nan 8.240 nan 0.000 0.415 123 I N 0.137 120.630 120.570 -0.128 0.000 2.113 123 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 123 I C 2.322 178.437 176.117 -0.002 0.000 1.057 123 I CA 1.961 63.178 61.300 -0.138 0.000 1.314 123 I CB -0.629 37.183 38.000 -0.313 0.000 1.022 123 I HN 0.360 nan 8.210 nan 0.000 0.408 124 Y N 0.438 120.780 120.300 0.070 0.000 2.207 124 Y HA -0.221 4.329 4.550 -0.000 0.000 0.287 124 Y C 2.579 178.586 175.900 0.178 0.000 1.156 124 Y CA 0.722 58.883 58.100 0.102 0.000 1.182 124 Y CB -0.308 38.192 38.460 0.066 0.000 0.979 124 Y HN 0.146 nan 8.280 nan 0.000 0.521 125 I N -1.190 119.566 120.570 0.309 0.000 2.286 125 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 125 I C 2.261 178.553 176.117 0.292 0.000 1.115 125 I CA 0.727 62.230 61.300 0.339 0.000 1.392 125 I CB -0.513 37.639 38.000 0.252 0.000 1.065 125 I HN 0.350 nan 8.210 nan 0.000 0.418 126 C N 0.336 119.747 119.300 0.185 0.000 2.462 126 C HA -0.137 4.323 4.460 -0.000 0.000 0.278 126 C C 2.870 177.947 174.990 0.146 0.000 1.253 126 C CA 0.670 59.759 59.018 0.119 0.000 1.713 126 C CB -1.006 26.764 27.740 0.050 0.000 2.049 126 C HN 0.505 nan 8.230 nan 0.000 0.477 127 Q N -0.324 119.586 119.800 0.184 0.000 2.077 127 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 127 Q C 2.057 178.172 176.000 0.190 0.000 0.989 127 Q CA 1.915 57.828 55.803 0.184 0.000 0.853 127 Q CB -0.502 28.379 28.738 0.238 0.000 0.907 127 Q HN 0.744 nan 8.270 nan 0.000 0.418 128 F N 1.432 121.453 119.950 0.119 0.000 2.091 128 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 128 F C 1.828 177.631 175.800 0.004 0.000 1.103 128 F CA 1.428 59.478 58.000 0.084 0.000 1.228 128 F CB -0.237 38.855 39.000 0.155 0.000 0.984 128 F HN -0.038 nan 8.300 nan 0.000 0.477 129 L N -0.278 120.851 121.223 -0.158 0.000 2.156 129 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 129 L C 2.589 179.391 176.870 -0.114 0.000 1.095 129 L CA 1.567 56.164 54.840 -0.405 0.000 0.770 129 L CB -1.196 40.642 42.059 -0.367 0.000 0.914 129 L HN 0.361 nan 8.230 nan 0.000 0.439 130 T N -2.663 111.976 114.554 0.142 0.000 2.904 130 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 130 T C 2.088 176.833 174.700 0.075 0.000 1.059 130 T CA 0.399 62.671 62.100 0.286 0.000 1.137 130 T CB -0.038 68.962 68.868 0.219 0.000 0.879 130 T HN 0.139 nan 8.240 nan 0.000 0.467 131 R N 1.633 122.107 120.500 -0.043 0.000 2.075 131 R HA 0.054 4.394 4.340 -0.000 0.000 0.230 131 R C 2.726 178.945 176.300 -0.135 0.000 1.140 131 R CA 1.758 57.809 56.100 -0.081 0.000 0.928 131 R CB -1.152 29.085 30.300 -0.106 0.000 0.834 131 R HN 0.738 nan 8.270 nan 0.000 0.429 132 I N -1.255 119.138 120.570 -0.296 0.000 2.567 132 I HA -0.069 4.101 4.170 -0.000 0.000 0.257 132 I C 1.998 178.065 176.117 -0.083 0.000 1.184 132 I CA 1.638 62.799 61.300 -0.231 0.000 1.451 132 I CB -0.496 37.269 38.000 -0.392 0.000 1.089 132 I HN -0.074 nan 8.210 nan 0.000 0.441 133 A N 1.024 123.791 122.820 -0.088 0.000 2.209 133 A HA 0.378 4.698 4.320 -0.000 0.000 0.212 133 A C 2.182 179.756 177.584 -0.016 0.000 1.158 133 A CA 1.183 53.174 52.037 -0.077 0.000 0.742 133 A CB -0.477 18.381 19.000 -0.235 0.000 0.790 133 A HN 0.647 nan 8.150 nan 0.000 0.472 134 A N -1.668 121.153 122.820 0.002 0.000 2.469 134 A HA 0.479 4.799 4.320 -0.000 0.000 0.245 134 A C 1.970 179.558 177.584 0.006 0.000 1.221 134 A CA 0.984 53.029 52.037 0.013 0.000 0.946 134 A CB -0.665 18.349 19.000 0.023 0.000 1.049 134 A HN 0.632 nan 8.150 nan 0.000 0.529 135 G N 1.328 110.141 108.800 0.023 0.000 2.679 135 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.222 135 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.222 135 G C 1.443 176.332 174.900 -0.018 0.000 1.164 135 G CA 1.464 46.588 45.100 0.040 0.000 0.769 135 G HN 0.540 nan 8.290 nan 0.000 0.610 136 K N 0.231 120.590 120.400 -0.068 0.000 2.525 136 K HA 0.041 4.361 4.320 -0.000 0.000 0.192 136 K C 0.347 176.886 176.600 -0.102 0.000 1.029 136 K CA 0.229 56.420 56.287 -0.161 0.000 1.029 136 K CB 0.165 32.509 32.500 -0.260 0.000 0.814 136 K HN 0.141 nan 8.250 nan 0.000 0.503 137 T N 2.202 116.721 114.554 -0.058 0.000 2.992 137 T HA 0.274 4.624 4.350 -0.000 0.000 0.299 137 T C -0.088 174.587 174.700 -0.041 0.000 1.027 137 T CA 0.057 62.131 62.100 -0.043 0.000 1.001 137 T CB 0.053 68.911 68.868 -0.018 0.000 1.005 137 T HN 0.025 nan 8.240 nan 0.000 0.599 142 F N 1.074 121.016 119.950 -0.013 0.000 2.134 142 F HA 0.628 5.155 4.527 -0.000 0.000 0.269 142 F C 1.234 177.035 175.800 0.002 0.000 1.175 142 F CA 0.205 58.201 58.000 -0.007 0.000 1.227 142 F CB -0.094 38.900 39.000 -0.009 0.000 1.625 142 F HN 0.976 nan 8.300 nan 0.000 0.500 143 E N 1.815 122.020 120.200 0.007 0.000 2.104 143 E HA 0.089 4.439 4.350 -0.000 0.000 0.278 143 E C 0.519 177.127 176.600 0.013 0.000 1.127 143 E CA 0.156 56.565 56.400 0.014 0.000 0.897 143 E CB -0.079 29.634 29.700 0.020 0.000 1.043 143 E HN 0.743 nan 8.360 nan 0.000 0.410 144 N N 5.732 124.440 118.700 0.012 0.000 2.091 144 N HA -0.299 4.441 4.740 -0.000 0.000 0.193 144 N C 1.087 176.605 175.510 0.013 0.000 1.021 144 N CA 1.920 54.977 53.050 0.011 0.000 0.862 144 N CB -0.552 37.941 38.487 0.011 0.000 1.018 144 N HN 0.691 nan 8.380 nan 0.000 0.429 145 D N 0.662 121.073 120.400 0.018 0.000 2.228 145 D HA -0.220 4.420 4.640 -0.000 0.000 0.203 145 D C 0.438 176.748 176.300 0.016 0.000 0.988 145 D CA 1.165 55.176 54.000 0.019 0.000 0.864 145 D CB -0.246 40.570 40.800 0.025 0.000 0.928 145 D HN 0.638 nan 8.370 nan 0.000 0.469 146 E N -0.830 119.379 120.200 0.015 0.000 2.265 146 E HA 0.459 4.809 4.350 -0.000 0.000 0.262 146 E C -0.386 176.219 176.600 0.009 0.000 0.889 146 E CA -0.608 55.799 56.400 0.012 0.000 0.789 146 E CB 1.233 30.941 29.700 0.013 0.000 1.221 146 E HN 0.074 nan 8.360 nan 0.000 0.414 147 R N 5.166 125.671 120.500 0.007 0.000 4.886 147 R HA 0.184 4.524 4.340 -0.000 0.000 0.181 147 R C -0.183 176.119 176.300 0.004 0.000 1.989 147 R CA 0.410 56.513 56.100 0.005 0.000 1.623 147 R CB -0.914 29.389 30.300 0.006 0.000 1.383 147 R HN 0.367 nan 8.270 nan 0.000 0.847 148 I N 0.280 120.853 120.570 0.004 0.000 2.892 148 I HA 0.415 4.585 4.170 -0.000 0.000 0.306 148 I C 0.761 176.879 176.117 0.001 0.000 1.078 148 I CA -0.869 60.432 61.300 0.003 0.000 1.032 148 I CB 2.448 40.450 38.000 0.003 0.000 1.229 148 I HN 0.446 nan 8.210 nan 0.000 0.435 149 T N 1.253 115.807 114.554 -0.000 0.000 2.913 149 T HA 0.348 4.698 4.350 -0.000 0.000 0.287 149 T C -2.044 172.655 174.700 -0.003 0.000 1.008 149 T CA -1.498 60.599 62.100 -0.004 0.000 1.067 149 T CB 1.386 70.250 68.868 -0.006 0.000 0.996 149 T HN 0.290 nan 8.240 nan 0.000 0.513 150 P HA -0.126 nan 4.420 nan 0.000 0.215 150 P C 1.705 178.995 177.300 -0.017 0.000 1.163 150 P CA 1.191 64.286 63.100 -0.008 0.000 0.894 150 P CB -0.086 31.608 31.700 -0.009 0.000 0.791 151 L N -0.916 120.298 121.223 -0.015 0.000 2.131 151 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 151 L C 2.419 179.283 176.870 -0.009 0.000 1.092 151 L CA 1.476 56.303 54.840 -0.021 0.000 0.759 151 L CB -0.896 41.164 42.059 0.002 0.000 0.903 151 L HN 0.049 nan 8.230 nan 0.000 0.435 152 E N -0.520 119.679 120.200 -0.003 0.000 2.077 152 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 152 E C 2.377 178.982 176.600 0.008 0.000 0.989 152 E CA 1.448 57.845 56.400 -0.004 0.000 0.800 152 E CB -0.008 29.689 29.700 -0.006 0.000 0.746 152 E HN 0.257 nan 8.360 nan 0.000 0.452 153 S N -0.316 115.392 115.700 0.013 0.000 2.406 153 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 153 S C 1.941 176.580 174.600 0.065 0.000 1.020 153 S CA 0.932 59.150 58.200 0.029 0.000 0.965 153 S CB -0.035 63.179 63.200 0.025 0.000 0.798 153 S HN 0.336 nan 8.310 nan 0.000 0.488 154 A N 0.897 123.748 122.820 0.051 0.000 1.968 154 A HA 0.099 4.418 4.320 -0.000 0.000 0.217 154 A C 2.019 179.755 177.584 0.254 0.000 1.169 154 A CA 1.115 53.223 52.037 0.119 0.000 0.638 154 A CB -0.609 18.325 19.000 -0.109 0.000 0.812 154 A HN 0.525 nan 8.150 nan 0.000 0.446 155 L N -0.620 120.676 121.223 0.121 0.000 2.056 155 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 155 L C 2.476 179.421 176.870 0.124 0.000 1.078 155 L CA 1.820 56.726 54.840 0.110 0.000 0.749 155 L CB -0.476 41.595 42.059 0.019 0.000 0.901 155 L HN 0.414 nan 8.230 nan 0.000 0.433 156 M N -1.273 118.374 119.600 0.078 0.000 2.086 156 M HA -0.235 4.245 4.480 -0.000 0.000 0.261 156 M C 2.210 178.536 176.300 0.043 0.000 1.067 156 M CA 1.938 57.262 55.300 0.041 0.000 1.116 156 M CB -0.408 32.200 32.600 0.013 0.000 1.348 156 M HN 0.237 nan 8.290 nan 0.000 0.407 157 I N -0.985 119.642 120.570 0.095 0.000 2.179 157 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 157 I C 2.388 178.530 176.117 0.041 0.000 1.088 157 I CA 1.332 62.664 61.300 0.055 0.000 1.357 157 I CB -0.585 37.527 38.000 0.187 0.000 1.051 157 I HN 0.548 nan 8.210 nan 0.000 0.409 158 W N 2.040 123.251 121.300 -0.149 0.000 2.302 158 W HA -0.220 4.439 4.660 -0.000 0.000 0.320 158 W C 1.894 178.285 176.519 -0.213 0.000 1.241 158 W CA 1.566 58.679 57.345 -0.387 0.000 1.264 158 W CB -0.307 28.901 29.460 -0.420 0.000 1.154 158 W HN 0.199 nan 8.180 nan 0.000 0.483 159 G N -0.261 108.546 108.800 0.011 0.000 3.234 159 G HA2 0.068 4.028 3.960 -0.000 0.000 0.221 159 G HA3 0.068 4.028 3.960 -0.000 0.000 0.221 159 G C 0.684 175.553 174.900 -0.052 0.000 1.229 159 G CA 0.555 45.648 45.100 -0.013 0.000 0.909 159 G HN 0.218 nan 8.290 nan 0.000 0.510 160 S N -0.847 114.773 115.700 -0.134 0.000 2.617 160 S HA 0.237 4.707 4.470 -0.000 0.000 0.278 160 S C 0.725 175.214 174.600 -0.185 0.000 1.082 160 S CA -0.506 57.604 58.200 -0.149 0.000 1.228 160 S CB 0.465 63.555 63.200 -0.183 0.000 1.130 160 S HN 0.264 nan 8.310 nan 0.000 0.621 161 I N 3.299 123.734 120.570 -0.225 0.000 2.710 161 I HA 0.017 4.187 4.170 -0.000 0.000 0.286 161 I C 0.276 176.314 176.117 -0.132 0.000 1.181 161 I CA 0.188 61.399 61.300 -0.148 0.000 1.430 161 I CB 0.419 38.302 38.000 -0.196 0.000 1.367 161 I HN 0.059 nan 8.210 nan 0.000 0.577 162 E N 8.031 128.212 120.200 -0.030 0.000 1.833 162 E HA 0.059 4.408 4.350 -0.000 0.000 0.258 162 E C -0.519 176.042 176.600 -0.065 0.000 1.257 162 E CA 0.178 56.558 56.400 -0.034 0.000 1.003 162 E CB -0.254 29.453 29.700 0.011 0.000 1.068 162 E HN 0.506 nan 8.360 nan 0.000 0.422 163 K N -1.585 118.737 120.400 -0.130 0.000 2.568 163 K HA 0.524 4.844 4.320 -0.000 0.000 0.273 163 K C -0.237 176.254 176.600 -0.181 0.000 0.951 163 K CA -0.916 55.276 56.287 -0.160 0.000 0.854 163 K CB 0.634 32.997 32.500 -0.228 0.000 1.424 163 K HN 0.060 nan 8.250 nan 0.000 0.427 164 E N 1.232 121.356 120.200 -0.126 0.000 2.414 164 E HA 0.030 4.379 4.350 -0.000 0.000 0.263 164 E C -0.815 175.660 176.600 -0.208 0.000 1.000 164 E CA 0.091 56.437 56.400 -0.090 0.000 0.914 164 E CB -0.299 29.366 29.700 -0.058 0.000 0.948 164 E HN 0.560 nan 8.360 nan 0.000 0.444 165 H N 2.586 121.412 119.070 -0.406 0.000 2.855 165 H HA 0.186 4.742 4.556 -0.000 0.000 0.238 165 H C -0.167 175.072 175.328 -0.148 0.000 1.847 165 H CA -0.592 55.156 56.048 -0.500 0.000 1.368 165 H CB -0.318 29.163 29.762 -0.468 0.000 1.758 165 H HN 0.591 nan 8.280 nan 0.000 0.546 166 D N 0.828 121.231 120.400 0.006 0.000 2.274 166 D HA -0.002 4.637 4.640 -0.000 0.000 0.256 166 D C 1.799 178.157 176.300 0.098 0.000 1.274 166 D CA 0.148 54.177 54.000 0.048 0.000 0.998 166 D CB 0.721 41.540 40.800 0.031 0.000 1.139 166 D HN 0.461 nan 8.370 nan 0.000 0.540 167 K N -0.210 120.242 120.400 0.087 0.000 2.062 167 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 167 K C 1.976 178.646 176.600 0.115 0.000 1.051 167 K CA 0.977 57.322 56.287 0.097 0.000 0.941 167 K CB -1.079 31.469 32.500 0.081 0.000 0.719 167 K HN 0.284 nan 8.250 nan 0.000 0.440 168 L N 0.700 121.989 121.223 0.110 0.000 2.012 168 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 168 L C 2.429 179.392 176.870 0.156 0.000 1.073 168 L CA 2.779 57.690 54.840 0.118 0.000 0.748 168 L CB -0.921 41.201 42.059 0.105 0.000 0.891 168 L HN 0.681 nan 8.230 nan 0.000 0.431 169 H N -0.464 118.650 119.070 0.074 0.000 2.289 169 H HA -0.178 4.378 4.556 -0.000 0.000 0.296 169 H C 2.070 177.513 175.328 0.192 0.000 1.091 169 H CA 2.287 58.402 56.048 0.112 0.000 1.274 169 H CB 0.146 29.790 29.762 -0.197 0.000 1.364 169 H HN 0.369 nan 8.280 nan 0.000 0.490 170 E N 0.594 120.942 120.200 0.247 0.000 2.118 170 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 170 E C 2.169 178.843 176.600 0.123 0.000 0.992 170 E CA 1.337 57.851 56.400 0.189 0.000 0.804 170 E CB -0.172 29.631 29.700 0.171 0.000 0.741 170 E HN 0.728 nan 8.360 nan 0.000 0.458 171 E N 0.528 120.795 120.200 0.112 0.000 2.031 171 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 171 E C 2.335 178.954 176.600 0.031 0.000 0.994 171 E CA 0.778 57.235 56.400 0.095 0.000 0.800 171 E CB -0.220 29.528 29.700 0.080 0.000 0.752 171 E HN 0.251 nan 8.360 nan 0.000 0.447 172 I N 1.299 121.843 120.570 -0.043 0.000 2.335 172 I HA -0.303 3.867 4.170 -0.000 0.000 0.251 172 I C 2.807 178.741 176.117 -0.305 0.000 1.129 172 I CA 1.213 62.369 61.300 -0.240 0.000 1.402 172 I CB -0.255 37.455 38.000 -0.484 0.000 1.069 172 I HN 0.183 nan 8.210 nan 0.000 0.424 173 Q N 0.929 120.635 119.800 -0.156 0.000 2.172 173 Q HA -0.169 4.170 4.340 -0.000 0.000 0.200 173 Q C 1.874 177.844 176.000 -0.050 0.000 0.964 173 Q CA 1.284 57.035 55.803 -0.087 0.000 0.855 173 Q CB 0.081 28.860 28.738 0.069 0.000 0.918 173 Q HN 0.494 nan 8.270 nan 0.000 0.444 174 N N -0.141 118.555 118.700 -0.007 0.000 2.376 174 N HA -0.016 4.724 4.740 -0.000 0.000 0.177 174 N C 1.787 177.282 175.510 -0.024 0.000 1.024 174 N CA 0.487 53.524 53.050 -0.021 0.000 0.893 174 N CB 0.184 38.682 38.487 0.018 0.000 0.980 174 N HN 0.286 nan 8.380 nan 0.000 0.439 175 L N 1.085 122.335 121.223 0.044 0.000 2.005 175 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 175 L C 2.276 179.146 176.870 0.000 0.000 1.072 175 L CA 0.975 55.862 54.840 0.078 0.000 0.744 175 L CB -0.391 41.688 42.059 0.034 0.000 0.895 175 L HN 0.074 nan 8.230 nan 0.000 0.433 176 I N -0.307 120.220 120.570 -0.072 0.000 2.118 176 I HA -0.372 3.798 4.170 -0.000 0.000 0.241 176 I C 2.683 178.783 176.117 -0.028 0.000 1.070 176 I CA 1.472 62.728 61.300 -0.074 0.000 1.327 176 I CB -0.426 37.494 38.000 -0.133 0.000 1.034 176 I HN 0.257 nan 8.210 nan 0.000 0.405 177 K N 0.897 121.273 120.400 -0.040 0.000 2.034 177 K HA -0.224 4.096 4.320 -0.000 0.000 0.214 177 K C 2.097 178.732 176.600 0.059 0.000 1.051 177 K CA 1.914 58.185 56.287 -0.026 0.000 0.931 177 K CB -0.218 32.245 32.500 -0.062 0.000 0.715 177 K HN 0.286 nan 8.250 nan 0.000 0.446 178 I N 0.617 121.207 120.570 0.035 0.000 2.202 178 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 178 I C 2.574 178.736 176.117 0.074 0.000 1.091 178 I CA 0.889 62.218 61.300 0.050 0.000 1.368 178 I CB -0.256 37.699 38.000 -0.076 0.000 1.058 178 I HN 0.224 nan 8.210 nan 0.000 0.410 179 Q N 0.726 120.574 119.800 0.079 0.000 2.181 179 Q HA -0.183 4.157 4.340 -0.000 0.000 0.205 179 Q C 2.361 178.412 176.000 0.085 0.000 0.980 179 Q CA 1.724 57.593 55.803 0.110 0.000 0.862 179 Q CB -0.448 28.387 28.738 0.162 0.000 0.905 179 Q HN 0.568 nan 8.270 nan 0.000 0.429 180 A N 0.065 122.926 122.820 0.068 0.000 2.076 180 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 180 A C 2.061 179.679 177.584 0.057 0.000 1.160 180 A CA 1.062 53.130 52.037 0.052 0.000 0.653 180 A CB -0.428 18.596 19.000 0.041 0.000 0.801 180 A HN 0.344 nan 8.150 nan 0.000 0.455 181 I N -1.206 119.415 120.570 0.085 0.000 2.429 181 I HA -0.077 4.093 4.170 -0.000 0.000 0.247 181 I C 2.881 179.013 176.117 0.024 0.000 1.099 181 I CA 0.754 62.107 61.300 0.089 0.000 1.422 181 I CB -0.242 37.849 38.000 0.152 0.000 1.112 181 I HN 0.293 nan 8.210 nan 0.000 0.430 182 A N 0.529 123.359 122.820 0.017 0.000 1.940 182 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 182 A C 2.367 179.909 177.584 -0.070 0.000 1.176 182 A CA 1.850 53.876 52.037 -0.020 0.000 0.631 182 A CB -0.973 18.035 19.000 0.013 0.000 0.814 182 A HN 0.261 nan 8.150 nan 0.000 0.446 183 V N -0.841 119.033 119.914 -0.067 0.000 2.343 183 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 183 V C 2.636 178.635 176.094 -0.158 0.000 1.051 183 V CA 2.037 64.258 62.300 -0.132 0.000 1.036 183 V CB -1.228 30.528 31.823 -0.111 0.000 0.654 183 V HN 0.724 nan 8.190 nan 0.000 0.451 184 C N -0.310 118.909 119.300 -0.136 0.000 2.429 184 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 184 C C 2.890 177.671 174.990 -0.347 0.000 1.262 184 C CA 1.028 59.929 59.018 -0.195 0.000 1.733 184 C CB -0.982 26.681 27.740 -0.128 0.000 2.010 184 C HN 0.509 nan 8.230 nan 0.000 0.483 185 M N 0.429 119.860 119.600 -0.281 0.000 2.213 185 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 185 M C 2.220 178.283 176.300 -0.394 0.000 1.062 185 M CA 1.555 56.642 55.300 -0.355 0.000 1.105 185 M CB -0.761 31.816 32.600 -0.039 0.000 1.385 185 M HN 0.518 nan 8.290 nan 0.000 0.417 186 E N 0.602 120.642 120.200 -0.266 0.000 2.016 186 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 186 E C 1.954 178.409 176.600 -0.242 0.000 0.985 186 E CA 1.583 57.857 56.400 -0.210 0.000 0.802 186 E CB -0.675 28.925 29.700 -0.166 0.000 0.762 186 E HN 0.729 nan 8.360 nan 0.000 0.448 187 N N 0.547 119.092 118.700 -0.258 0.000 2.588 187 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 187 N C 1.573 176.898 175.510 -0.309 0.000 1.094 187 N CA 1.346 54.255 53.050 -0.235 0.000 0.921 187 N CB -0.607 37.758 38.487 -0.203 0.000 0.959 187 N HN 0.320 nan 8.380 nan 0.000 0.448 188 G N -1.168 107.326 108.800 -0.510 0.000 2.136 188 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.242 188 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.242 188 G C -0.133 174.267 174.900 -0.834 0.000 0.989 188 G CA 0.223 44.903 45.100 -0.700 0.000 0.682 188 G HN 0.763 nan 8.290 nan 0.000 0.522 189 N N 0.151 118.397 118.700 -0.758 0.000 2.817 189 N HA 0.464 5.204 4.740 -0.000 0.000 0.234 189 N C 0.919 176.111 175.510 -0.529 0.000 1.066 189 N CA -0.599 52.157 53.050 -0.490 0.000 0.926 189 N CB 0.043 38.369 38.487 -0.269 0.000 1.176 189 N HN 0.127 nan 8.380 nan 0.000 0.506 190 F N 1.647 121.453 119.950 -0.240 0.000 2.615 190 F HA 0.062 4.589 4.527 -0.000 0.000 0.297 190 F C 2.478 178.236 175.800 -0.070 0.000 1.124 190 F CA 0.548 58.420 58.000 -0.213 0.000 1.451 190 F CB -0.026 38.696 39.000 -0.462 0.000 1.103 190 F HN 0.386 nan 8.300 nan 0.000 0.569 191 K N 0.806 121.257 120.400 0.086 0.000 2.103 191 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 191 K C 1.846 178.480 176.600 0.057 0.000 1.052 191 K CA 1.681 58.018 56.287 0.083 0.000 0.945 191 K CB -0.954 31.580 32.500 0.057 0.000 0.722 191 K HN 0.486 nan 8.250 nan 0.000 0.443 192 E N -0.264 119.941 120.200 0.010 0.000 2.051 192 E HA -0.003 4.347 4.350 -0.000 0.000 0.189 192 E C 2.333 178.955 176.600 0.037 0.000 0.979 192 E CA 0.845 57.250 56.400 0.008 0.000 0.803 192 E CB -0.217 29.461 29.700 -0.036 0.000 0.761 192 E HN 0.439 nan 8.360 nan 0.000 0.451 193 A N 0.864 123.694 122.820 0.016 0.000 1.971 193 A HA -0.334 3.986 4.320 -0.000 0.000 0.222 193 A C 2.229 179.899 177.584 0.143 0.000 1.182 193 A CA 2.773 54.847 52.037 0.061 0.000 0.649 193 A CB -1.320 17.718 19.000 0.065 0.000 0.818 193 A HN 0.556 nan 8.150 nan 0.000 0.458 194 E N -0.123 120.162 120.200 0.142 0.000 2.076 194 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 194 E C 1.771 178.501 176.600 0.216 0.000 0.979 194 E CA 1.200 57.709 56.400 0.181 0.000 0.807 194 E CB -0.709 29.073 29.700 0.138 0.000 0.761 194 E HN 0.856 nan 8.360 nan 0.000 0.454 195 E N 0.232 120.516 120.200 0.141 0.000 2.051 195 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 195 E C 2.357 179.028 176.600 0.118 0.000 0.991 195 E CA 1.412 57.879 56.400 0.111 0.000 0.799 195 E CB -0.225 29.515 29.700 0.067 0.000 0.748 195 E HN 0.371 nan 8.360 nan 0.000 0.449 196 V N 1.299 121.285 119.914 0.120 0.000 2.255 196 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 196 V C 2.091 178.288 176.094 0.171 0.000 1.051 196 V CA 1.983 64.350 62.300 0.112 0.000 1.018 196 V CB -0.607 31.278 31.823 0.102 0.000 0.641 196 V HN 0.240 nan 8.190 nan 0.000 0.445 197 F N 1.973 121.998 119.950 0.125 0.000 2.120 197 F HA -0.244 4.283 4.527 -0.000 0.000 0.300 197 F C 2.438 178.383 175.800 0.242 0.000 1.095 197 F CA 2.397 60.527 58.000 0.217 0.000 1.249 197 F CB -0.712 38.354 39.000 0.111 0.000 0.995 197 F HN 0.269 nan 8.300 nan 0.000 0.480 198 E N 1.031 121.331 120.200 0.166 0.000 2.038 198 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 198 E C 2.215 178.787 176.600 -0.047 0.000 1.000 198 E CA 1.868 58.302 56.400 0.057 0.000 0.803 198 E CB -0.989 28.779 29.700 0.115 0.000 0.750 198 E HN 0.618 nan 8.360 nan 0.000 0.448 199 R N -0.513 119.972 120.500 -0.026 0.000 2.152 199 R HA 0.077 4.416 4.340 -0.000 0.000 0.232 199 R C 2.499 178.713 176.300 -0.144 0.000 1.117 199 R CA 1.485 57.549 56.100 -0.061 0.000 0.981 199 R CB -0.301 29.980 30.300 -0.031 0.000 0.870 199 R HN 0.503 nan 8.270 nan 0.000 0.451 200 I N -0.871 119.570 120.570 -0.214 0.000 3.035 200 I HA 0.026 4.196 4.170 -0.000 0.000 0.271 200 I C 0.401 176.044 176.117 -0.790 0.000 1.190 200 I CA 0.555 61.575 61.300 -0.467 0.000 1.472 200 I CB 0.180 37.875 38.000 -0.507 0.000 1.116 200 I HN -0.089 nan 8.210 nan 0.000 0.443 201 F N 0.007 119.685 119.950 -0.454 0.000 2.835 201 F HA 0.692 5.219 4.527 -0.000 0.000 0.373 201 F C 0.839 176.435 175.800 -0.341 0.000 1.209 201 F CA -0.886 56.838 58.000 -0.460 0.000 1.082 201 F CB 0.408 38.939 39.000 -0.781 0.000 1.472 201 F HN -0.148 nan 8.300 nan 0.000 0.519 202 G N 1.618 110.424 108.800 0.010 0.000 2.797 202 G HA2 0.181 4.141 3.960 -0.000 0.000 0.192 202 G HA3 0.181 4.141 3.960 -0.000 0.000 0.192 202 G C -1.125 173.792 174.900 0.028 0.000 1.101 202 G CA -0.183 44.933 45.100 0.026 0.000 0.930 202 G HN 0.894 nan 8.290 nan 0.000 0.512 203 D N 0.090 120.517 120.400 0.045 0.000 3.496 203 D HA 0.296 4.936 4.640 -0.000 0.000 0.225 203 D C -0.579 175.747 176.300 0.043 0.000 1.490 203 D CA -0.397 53.623 54.000 0.032 0.000 1.147 203 D CB -0.087 40.718 40.800 0.009 0.000 1.335 203 D HN 0.398 nan 8.370 nan 0.000 0.720 213 K N 0.966 121.407 120.400 0.068 0.000 2.365 213 K HA 0.535 4.855 4.320 -0.000 0.000 0.268 213 K C 1.021 177.560 176.600 -0.102 0.000 1.173 213 K CA 1.084 57.369 56.287 -0.003 0.000 1.204 213 K CB -1.252 31.226 32.500 -0.036 0.000 0.832 213 K HN 1.761 nan 8.250 nan 0.000 0.481 214 L N 1.192 122.377 121.223 -0.063 0.000 2.738 214 L HA 0.524 4.863 4.340 -0.000 0.000 0.175 214 L C 3.062 179.926 176.870 -0.010 0.000 1.125 214 L CA 1.049 55.840 54.840 -0.081 0.000 0.857 214 L CB -1.218 40.865 42.059 0.039 0.000 1.300 214 L HN 1.212 nan 8.230 nan 0.000 0.499 215 L N -0.720 120.515 121.223 0.020 0.000 2.270 215 L HA -0.169 4.171 4.340 -0.000 0.000 0.217 215 L C 2.497 179.346 176.870 -0.036 0.000 1.107 215 L CA 3.267 58.110 54.840 0.005 0.000 0.772 215 L CB -1.467 40.605 42.059 0.022 0.000 0.902 215 L HN 0.776 nan 8.230 nan 0.000 0.439 216 M N -1.415 118.161 119.600 -0.041 0.000 2.115 216 M HA -0.026 4.454 4.480 -0.000 0.000 0.261 216 M C 2.368 178.606 176.300 -0.103 0.000 1.079 216 M CA 1.714 56.997 55.300 -0.029 0.000 1.143 216 M CB -0.051 32.551 32.600 0.004 0.000 1.332 216 M HN 0.433 nan 8.290 nan 0.000 0.421 217 I N 1.446 121.898 120.570 -0.196 0.000 2.248 217 I HA -0.338 3.831 4.170 -0.000 0.000 0.248 217 I C 2.258 178.077 176.117 -0.497 0.000 1.107 217 I CA 1.573 62.682 61.300 -0.318 0.000 1.373 217 I CB -0.571 37.231 38.000 -0.329 0.000 1.055 217 I HN 0.487 nan 8.210 nan 0.000 0.418 218 I N -1.995 118.194 120.570 -0.635 0.000 2.454 218 I HA -0.216 3.954 4.170 -0.000 0.000 0.254 218 I C 2.605 178.560 176.117 -0.271 0.000 1.156 218 I CA 1.183 62.114 61.300 -0.615 0.000 1.433 218 I CB -0.662 37.077 38.000 -0.435 0.000 1.082 218 I HN 0.066 nan 8.210 nan 0.000 0.432 219 S N 0.730 116.336 115.700 -0.157 0.000 2.368 219 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 219 S C 2.027 176.635 174.600 0.013 0.000 1.029 219 S CA 1.506 59.680 58.200 -0.044 0.000 0.988 219 S CB -0.090 63.123 63.200 0.023 0.000 0.838 219 S HN 0.504 nan 8.310 nan 0.000 0.462 220 Q N 1.059 120.873 119.800 0.023 0.000 1.993 220 Q HA 0.003 4.343 4.340 -0.000 0.000 0.202 220 Q C 2.699 178.745 176.000 0.076 0.000 0.984 220 Q CA 2.389 58.255 55.803 0.104 0.000 0.837 220 Q CB -0.720 28.018 28.738 0.000 0.000 0.902 220 Q HN 0.592 nan 8.270 nan 0.000 0.423 221 K N 0.740 121.139 120.400 -0.002 0.000 2.074 221 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 221 K C 1.853 178.532 176.600 0.131 0.000 1.048 221 K CA 2.330 58.668 56.287 0.085 0.000 0.926 221 K CB -2.140 30.352 32.500 -0.015 0.000 0.713 221 K HN 0.606 nan 8.250 nan 0.000 0.444 222 D N -0.047 120.354 120.400 0.001 0.000 2.104 222 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 222 D C 2.097 178.251 176.300 -0.242 0.000 0.994 222 D CA 1.912 55.868 54.000 -0.074 0.000 0.830 222 D CB -0.859 39.884 40.800 -0.095 0.000 0.959 222 D HN 0.497 nan 8.370 nan 0.000 0.452 223 T N -0.635 113.825 114.554 -0.157 0.000 3.129 223 T HA 0.220 4.570 4.350 -0.000 0.000 0.251 223 T C 0.235 174.820 174.700 -0.191 0.000 1.117 223 T CA 0.020 61.976 62.100 -0.239 0.000 1.034 223 T CB -0.210 68.609 68.868 -0.082 0.000 0.968 223 T HN 0.400 nan 8.240 nan 0.000 0.526 224 F N 1.025 120.786 119.950 -0.315 0.000 3.100 224 F HA -0.180 4.347 4.527 -0.000 0.000 0.283 224 F C 0.653 176.381 175.800 -0.120 0.000 0.900 224 F CA -0.087 57.603 58.000 -0.518 0.000 1.010 224 F CB -2.876 35.623 39.000 -0.835 0.000 1.029 224 F HN 0.373 nan 8.300 nan 0.000 0.637 225 H N 0.558 119.675 119.070 0.077 0.000 2.966 225 H HA 0.279 4.835 4.556 -0.000 0.000 0.217 225 H C 1.417 176.839 175.328 0.157 0.000 1.906 225 H CA 0.454 56.589 56.048 0.145 0.000 1.351 225 H CB 0.006 29.897 29.762 0.215 0.000 1.722 225 H HN 0.195 nan 8.280 nan 0.000 0.562 226 S N 2.391 118.134 115.700 0.072 0.000 2.711 226 S HA 0.011 4.481 4.470 -0.000 0.000 0.237 226 S C -0.202 174.080 174.600 -0.530 0.000 0.971 226 S CA 0.095 58.123 58.200 -0.287 0.000 0.964 226 S CB -0.618 62.294 63.200 -0.480 0.000 0.775 226 S HN 0.399 nan 8.310 nan 0.000 0.540 227 F N 1.442 121.546 119.950 0.258 0.000 2.949 227 F HA 0.368 4.895 4.527 -0.000 0.000 0.376 227 F C -0.283 175.703 175.800 0.309 0.000 1.205 227 F CA -1.196 56.931 58.000 0.212 0.000 1.155 227 F CB 1.101 40.221 39.000 0.201 0.000 1.495 227 F HN 0.208 nan 8.300 nan 0.000 0.551 228 F N -0.225 119.786 119.950 0.101 0.000 3.212 228 F HA 0.302 4.829 4.527 -0.000 0.000 0.320 228 F C -1.073 174.777 175.800 0.083 0.000 1.265 228 F CA -0.331 57.698 58.000 0.048 0.000 0.816 228 F CB -0.487 38.461 39.000 -0.087 0.000 1.725 228 F HN 0.179 nan 8.300 nan 0.000 0.476 229 Q N 1.346 121.176 119.800 0.050 0.000 2.413 229 Q HA 0.252 4.592 4.340 -0.000 0.000 0.276 229 Q C 0.235 176.359 176.000 0.206 0.000 1.099 229 Q CA -0.685 55.201 55.803 0.138 0.000 0.814 229 Q CB 1.547 30.375 28.738 0.151 0.000 1.379 229 Q HN 0.428 nan 8.270 nan 0.000 0.436 230 H N 0.909 119.979 119.070 -0.001 0.000 2.547 230 H HA 0.097 4.653 4.556 -0.000 0.000 0.274 230 H C -0.427 174.861 175.328 -0.067 0.000 1.024 230 H CA 0.016 56.048 56.048 -0.026 0.000 1.155 230 H CB -0.253 29.418 29.762 -0.151 0.000 1.344 230 H HN 0.419 nan 8.280 nan 0.000 0.598 231 F N 2.626 122.580 119.950 0.007 0.000 2.752 231 F HA 0.160 4.687 4.527 0.000 0.000 0.332 231 F C 0.889 176.681 175.800 -0.013 0.000 1.188 231 F CA -0.497 57.449 58.000 -0.090 0.000 1.296 231 F CB -0.070 38.927 39.000 -0.004 0.000 1.526 231 F HN 0.128 nan 8.300 nan 0.000 0.576 232 S N -0.982 114.756 115.700 0.064 0.000 2.593 232 S HA -0.042 4.428 4.470 -0.000 0.000 0.269 232 S C 1.152 175.757 174.600 0.008 0.000 1.334 232 S CA -0.519 57.669 58.200 -0.019 0.000 1.015 232 S CB 0.624 63.648 63.200 -0.293 0.000 0.912 232 S HN 0.468 nan 8.310 nan 0.000 0.541 233 Y N 2.435 122.690 120.300 -0.076 0.000 2.165 233 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 233 Y C 2.136 177.983 175.900 -0.088 0.000 1.155 233 Y CA 2.224 60.285 58.100 -0.064 0.000 1.164 233 Y CB -0.729 37.697 38.460 -0.058 0.000 0.978 233 Y HN 0.834 nan 8.280 nan 0.000 0.513 234 N N -1.582 117.052 118.700 -0.110 0.000 2.244 234 N HA -0.188 4.552 4.740 -0.000 0.000 0.183 234 N C 1.326 176.748 175.510 -0.147 0.000 1.016 234 N CA 0.767 53.712 53.050 -0.176 0.000 0.866 234 N CB -0.203 38.199 38.487 -0.142 0.000 0.980 234 N HN 0.401 nan 8.380 nan 0.000 0.430 235 H N 0.723 119.729 119.070 -0.108 0.000 2.457 235 H HA -0.035 4.520 4.556 -0.000 0.000 0.294 235 H C 1.996 177.241 175.328 -0.138 0.000 1.064 235 H CA 0.675 56.648 56.048 -0.125 0.000 1.330 235 H CB -0.143 29.509 29.762 -0.183 0.000 1.395 235 H HN 0.312 nan 8.280 nan 0.000 0.541 236 M N -0.495 119.062 119.600 -0.072 0.000 2.123 236 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 236 M C 1.661 177.848 176.300 -0.189 0.000 1.069 236 M CA 1.262 56.472 55.300 -0.150 0.000 1.133 236 M CB 0.118 32.577 32.600 -0.235 0.000 1.356 236 M HN 0.067 nan 8.290 nan 0.000 0.415 237 M N 0.501 119.930 119.600 -0.285 0.000 2.159 237 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 237 M C 1.750 177.990 176.300 -0.100 0.000 1.063 237 M CA 1.734 56.893 55.300 -0.234 0.000 1.110 237 M CB -1.472 30.933 32.600 -0.326 0.000 1.374 237 M HN 0.350 nan 8.290 nan 0.000 0.411 238 E N 0.102 120.262 120.200 -0.066 0.000 2.012 238 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 238 E C 2.076 178.702 176.600 0.043 0.000 1.007 238 E CA 1.005 57.404 56.400 -0.001 0.000 0.816 238 E CB -0.188 29.530 29.700 0.031 0.000 0.762 238 E HN 0.341 nan 8.360 nan 0.000 0.451 239 K N 0.703 121.122 120.400 0.033 0.000 2.074 239 K HA -0.162 4.157 4.320 -0.000 0.000 0.209 239 K C 2.169 178.833 176.600 0.106 0.000 1.048 239 K CA 1.140 57.462 56.287 0.058 0.000 0.926 239 K CB -0.421 32.084 32.500 0.008 0.000 0.713 239 K HN 0.275 nan 8.250 nan 0.000 0.444 240 I N 0.770 121.385 120.570 0.076 0.000 2.353 240 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 240 I C 2.268 178.603 176.117 0.362 0.000 1.119 240 I CA 1.075 62.484 61.300 0.181 0.000 1.417 240 I CB -0.192 37.888 38.000 0.133 0.000 1.078 240 I HN 0.126 nan 8.210 nan 0.000 0.421 241 K N 0.789 121.349 120.400 0.266 0.000 2.148 241 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 241 K C 2.341 179.087 176.600 0.244 0.000 1.050 241 K CA 1.746 58.185 56.287 0.252 0.000 0.942 241 K CB -0.120 32.415 32.500 0.058 0.000 0.724 241 K HN 0.386 nan 8.250 nan 0.000 0.446 242 S N 0.213 116.053 115.700 0.235 0.000 2.383 242 S HA -0.208 4.262 4.470 -0.000 0.000 0.227 242 S C 2.032 176.898 174.600 0.443 0.000 1.026 242 S CA 0.839 59.202 58.200 0.271 0.000 0.981 242 S CB -0.564 62.783 63.200 0.246 0.000 0.818 242 S HN 0.447 nan 8.310 nan 0.000 0.472 243 Y N 2.670 123.149 120.300 0.297 0.000 2.263 243 Y HA 0.054 4.604 4.550 -0.000 0.000 0.292 243 Y C 2.112 178.219 175.900 0.345 0.000 1.130 243 Y CA 1.074 59.345 58.100 0.286 0.000 1.179 243 Y CB -0.496 38.095 38.460 0.218 0.000 0.998 243 Y HN 0.126 nan 8.280 nan 0.000 0.532 244 V N 1.173 121.225 119.914 0.230 0.000 2.594 244 V HA -0.330 3.789 4.120 -0.000 0.000 0.253 244 V C 1.838 177.975 176.094 0.072 0.000 1.069 244 V CA 2.216 64.580 62.300 0.108 0.000 1.082 244 V CB -0.909 31.096 31.823 0.303 0.000 0.680 244 V HN 0.506 nan 8.190 nan 0.000 0.469 245 N N -1.047 117.734 118.700 0.136 0.000 2.188 245 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 245 N C 1.823 177.334 175.510 0.002 0.000 1.018 245 N CA 1.233 54.315 53.050 0.053 0.000 0.858 245 N CB -0.177 38.317 38.487 0.011 0.000 0.989 245 N HN 0.491 nan 8.380 nan 0.000 0.426 246 Y N 0.952 121.201 120.300 -0.085 0.000 2.092 246 Y HA -0.161 4.390 4.550 0.001 0.000 0.282 246 Y C 2.472 178.303 175.900 -0.115 0.000 1.126 246 Y CA 0.645 58.694 58.100 -0.086 0.000 1.111 246 Y CB -0.960 37.443 38.460 -0.096 0.000 0.987 246 Y HN -0.172 nan 8.280 nan 0.000 0.489 247 V N 0.089 119.988 119.914 -0.024 0.000 2.231 247 V HA -0.337 3.782 4.120 -0.000 0.000 0.250 247 V C 2.397 178.482 176.094 -0.015 0.000 1.058 247 V CA 1.874 64.129 62.300 -0.074 0.000 1.022 247 V CB -1.136 30.579 31.823 -0.180 0.000 0.640 247 V HN 0.339 nan 8.190 nan 0.000 0.445 248 L N 1.024 122.243 121.223 -0.006 0.000 2.021 248 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 248 L C 2.746 179.617 176.870 0.002 0.000 1.074 248 L CA 2.749 57.594 54.840 0.008 0.000 0.760 248 L CB -0.998 41.076 42.059 0.024 0.000 0.889 248 L HN 0.628 nan 8.230 nan 0.000 0.433 249 S N -1.410 114.287 115.700 -0.006 0.000 2.345 249 S HA -0.249 4.221 4.470 -0.000 0.000 0.219 249 S C 1.966 176.571 174.600 0.008 0.000 1.031 249 S CA 0.983 59.177 58.200 -0.010 0.000 0.984 249 S CB -0.871 62.307 63.200 -0.037 0.000 0.874 249 S HN 0.603 nan 8.310 nan 0.000 0.451 250 E N 1.881 122.092 120.200 0.018 0.000 2.253 250 E HA -0.221 4.129 4.350 -0.000 0.000 0.202 250 E C 1.265 177.886 176.600 0.035 0.000 1.014 250 E CA 1.652 58.070 56.400 0.031 0.000 0.823 250 E CB -0.339 29.384 29.700 0.039 0.000 0.736 250 E HN 0.745 nan 8.360 nan 0.000 0.478 251 K N 0.042 120.460 120.400 0.031 0.000 2.896 251 K HA 0.288 4.607 4.320 -0.000 0.000 0.210 251 K C 0.784 177.408 176.600 0.040 0.000 1.116 251 K CA 0.112 56.425 56.287 0.044 0.000 1.050 251 K CB 0.336 32.862 32.500 0.044 0.000 0.812 251 K HN 0.041 nan 8.250 nan 0.000 0.462 252 S N -0.398 115.321 115.700 0.031 0.000 2.503 252 S HA 0.019 4.489 4.470 -0.000 0.000 0.215 252 S C 1.540 176.161 174.600 0.035 0.000 1.003 252 S CA 0.777 58.992 58.200 0.025 0.000 0.910 252 S CB 0.485 63.692 63.200 0.012 0.000 0.790 252 S HN 0.531 nan 8.310 nan 0.000 0.514 253 S N 1.129 116.855 115.700 0.044 0.000 2.540 253 S HA 0.134 4.604 4.470 -0.000 0.000 0.218 253 S C 0.728 175.374 174.600 0.076 0.000 0.977 253 S CA -0.088 58.141 58.200 0.048 0.000 0.918 253 S CB 0.238 63.465 63.200 0.045 0.000 0.806 253 S HN 0.456 nan 8.310 nan 0.000 0.496 254 T N 2.332 116.941 114.554 0.093 0.000 2.933 254 T HA 0.037 4.387 4.350 -0.000 0.000 0.306 254 T C 0.948 175.732 174.700 0.140 0.000 1.045 254 T CA -0.115 62.071 62.100 0.143 0.000 1.143 254 T CB -0.240 68.721 68.868 0.155 0.000 1.003 254 T HN 0.206 nan 8.240 nan 0.000 0.540 255 F N 5.259 125.191 119.950 -0.029 0.000 2.280 255 F HA -0.291 4.236 4.527 -0.000 0.000 0.302 255 F C 1.947 177.608 175.800 -0.232 0.000 1.247 255 F CA 2.385 60.259 58.000 -0.211 0.000 1.277 255 F CB -1.301 37.380 39.000 -0.532 0.000 0.903 255 F HN 0.586 nan 8.300 nan 0.000 0.576 256 L N -0.237 120.553 121.223 -0.720 0.000 2.077 256 L HA -0.350 3.990 4.340 -0.000 0.000 0.231 256 L C 2.503 179.095 176.870 -0.463 0.000 1.100 256 L CA 3.073 57.457 54.840 -0.759 0.000 0.819 256 L CB -1.115 40.719 42.059 -0.375 0.000 0.913 256 L HN 0.657 nan 8.230 nan 0.000 0.446 257 M N -1.087 118.494 119.600 -0.031 0.000 2.132 257 M HA -0.183 4.297 4.480 -0.000 0.000 0.263 257 M C 2.252 178.525 176.300 -0.045 0.000 1.065 257 M CA 1.971 57.342 55.300 0.119 0.000 1.122 257 M CB -0.494 32.259 32.600 0.255 0.000 1.365 257 M HN 0.207 nan 8.290 nan 0.000 0.411 258 K N -0.384 119.966 120.400 -0.082 0.000 2.009 258 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 258 K C 1.888 178.402 176.600 -0.142 0.000 1.049 258 K CA 1.738 57.978 56.287 -0.077 0.000 0.929 258 K CB -0.405 32.072 32.500 -0.038 0.000 0.714 258 K HN 0.429 nan 8.250 nan 0.000 0.440 259 A N 0.924 123.570 122.820 -0.290 0.000 1.908 259 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 259 A C 2.319 179.748 177.584 -0.257 0.000 1.181 259 A CA 2.021 53.859 52.037 -0.331 0.000 0.627 259 A CB -0.906 17.691 19.000 -0.673 0.000 0.818 259 A HN 0.506 nan 8.150 nan 0.000 0.445 260 A N -0.164 122.492 122.820 -0.272 0.000 1.908 260 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 260 A C 2.509 180.030 177.584 -0.104 0.000 1.181 260 A CA 2.273 54.195 52.037 -0.193 0.000 0.627 260 A CB -1.018 17.875 19.000 -0.179 0.000 0.818 260 A HN 1.102 nan 8.150 nan 0.000 0.445 261 A N -0.566 122.210 122.820 -0.073 0.000 1.930 261 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 261 A C 2.380 179.936 177.584 -0.046 0.000 1.175 261 A CA 2.667 54.679 52.037 -0.041 0.000 0.627 261 A CB -0.933 18.053 19.000 -0.023 0.000 0.815 261 A HN 0.735 nan 8.150 nan 0.000 0.443 262 K N -0.521 119.843 120.400 -0.061 0.000 2.113 262 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 262 K C 1.958 178.529 176.600 -0.048 0.000 1.047 262 K CA 1.943 58.200 56.287 -0.051 0.000 0.928 262 K CB -1.539 30.926 32.500 -0.058 0.000 0.716 262 K HN 0.369 nan 8.250 nan 0.000 0.446 263 V N 0.194 120.070 119.914 -0.063 0.000 2.548 263 V HA -0.089 4.031 4.120 -0.000 0.000 0.249 263 V C 2.060 178.129 176.094 -0.041 0.000 1.055 263 V CA 1.186 63.453 62.300 -0.055 0.000 1.065 263 V CB 0.231 32.011 31.823 -0.071 0.000 0.681 263 V HN 0.408 nan 8.190 nan 0.000 0.462 264 V N 0.696 120.587 119.914 -0.038 0.000 3.458 264 V HA 0.089 4.209 4.120 -0.000 0.000 0.318 264 V C 0.328 176.410 176.094 -0.020 0.000 1.182 264 V CA 0.738 63.022 62.300 -0.026 0.000 1.303 264 V CB -0.634 31.177 31.823 -0.020 0.000 1.073 264 V HN 0.642 nan 8.190 nan 0.000 0.418 265 E N 0.000 120.187 120.200 -0.022 0.000 2.725 265 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 265 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 265 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 265 E HN 0.000 nan 8.360 nan 0.000 0.440