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 3cgu_1_B DATA FIRST_RESID 100 DATA SEQUENCE VRILYQVGDS EEDLPVcAPN AVcSKIDLYE TPWIERQcRc PDGRTXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX cPSSLGVEDG HTIADKTRHY KMcQPVHKLP VcKHFRDYTW DATA SEQUENCE TLTTAAELNV TEQIVHcRcP RNSVTYLTKR EPIGNDSPGY RYLFAcSPLT DATA SEQUENCE RLRcQRKQPc KLFTVRKRQE FLDEVNINSL cQcPKGHRcP SHHTQSGVIA DATA SEQUENCE GESFLEDNIQ TYSGYcMAND 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 100 V HA 0.000 nan 4.120 nan 0.000 0.244 100 V C 0.000 176.099 176.094 0.009 0.000 1.182 100 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 100 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 101 R N 3.266 123.785 120.500 0.032 0.000 2.401 101 R HA 0.560 4.904 4.340 0.007 0.000 0.299 101 R C -0.912 175.403 176.300 0.026 0.000 1.064 101 R CA 0.052 56.175 56.100 0.040 0.000 1.000 101 R CB 0.390 30.738 30.300 0.080 0.000 0.973 101 R HN 0.664 nan 8.270 nan 0.000 0.438 102 I N 6.359 126.911 120.570 -0.031 0.000 2.382 102 I HA 0.249 4.423 4.170 0.007 0.000 0.286 102 I C -0.575 175.404 176.117 -0.232 0.000 1.002 102 I CA -0.707 60.514 61.300 -0.133 0.000 1.135 102 I CB 1.393 39.303 38.000 -0.150 0.000 1.288 102 I HN 0.361 nan 8.210 nan 0.000 0.448 103 L N 6.413 127.466 121.223 -0.283 0.000 2.322 103 L HA 0.570 4.914 4.340 0.007 0.000 0.269 103 L C -0.886 175.690 176.870 -0.489 0.000 1.012 103 L CA -0.792 53.880 54.840 -0.280 0.000 0.815 103 L CB 1.938 43.875 42.059 -0.204 0.000 1.295 103 L HN 0.391 nan 8.230 nan 0.000 0.438 104 Y N -0.809 119.480 120.300 -0.019 0.000 2.499 104 Y HA 0.220 4.774 4.550 0.006 0.000 0.347 104 Y C 0.835 176.726 175.900 -0.016 0.000 0.987 104 Y CA -0.770 57.327 58.100 -0.005 0.000 1.044 104 Y CB 1.512 39.968 38.460 -0.007 0.000 1.245 104 Y HN 0.582 nan 8.280 nan 0.000 0.461 105 Q N 0.531 120.414 119.800 0.139 0.000 2.451 105 Q HA 0.207 4.551 4.340 0.007 0.000 0.206 105 Q C -0.341 175.701 176.000 0.070 0.000 0.947 105 Q CA 0.495 56.343 55.803 0.076 0.000 0.937 105 Q CB 0.188 28.967 28.738 0.067 0.000 1.025 105 Q HN 0.393 nan 8.270 nan 0.000 0.511 106 V N -4.583 115.387 119.914 0.093 0.000 3.012 106 V HA 0.828 4.952 4.120 0.007 0.000 0.307 106 V C 0.495 176.605 176.094 0.026 0.000 1.166 106 V CA -0.470 61.858 62.300 0.048 0.000 0.974 106 V CB 1.009 32.851 31.823 0.032 0.000 1.040 106 V HN 0.348 nan 8.190 nan 0.000 0.428 107 G N 3.036 111.830 108.800 -0.010 0.000 2.574 107 G HA2 -0.182 3.782 3.960 0.007 0.000 0.286 107 G HA3 -0.182 3.782 3.960 0.007 0.000 0.286 107 G C 0.199 175.057 174.900 -0.069 0.000 1.212 107 G CA 1.339 46.406 45.100 -0.056 0.000 0.979 107 G HN 2.217 nan 8.290 nan 0.000 0.557 108 D N -1.297 118.984 120.400 -0.199 0.000 2.530 108 D HA 0.351 4.995 4.640 0.007 0.000 0.290 108 D C 0.569 176.490 176.300 -0.631 0.000 1.398 108 D CA 1.260 55.134 54.000 -0.210 0.000 0.848 108 D CB -0.429 40.321 40.800 -0.083 0.000 1.279 108 D HN 1.546 nan 8.370 nan 0.000 0.483 109 S N -0.887 114.235 115.700 -0.963 0.000 2.656 109 S HA 0.379 4.853 4.470 0.007 0.000 0.273 109 S C 0.458 174.545 174.600 -0.854 0.000 1.168 109 S CA -0.620 56.997 58.200 -0.973 0.000 0.817 109 S CB 2.143 65.118 63.200 -0.374 0.000 1.146 109 S HN -0.191 nan 8.310 nan 0.000 0.475 110 E N 0.543 120.521 120.200 -0.370 0.000 2.338 110 E HA -0.094 4.260 4.350 0.007 0.000 0.197 110 E C 1.484 178.037 176.600 -0.078 0.000 1.007 110 E CA 1.166 57.521 56.400 -0.075 0.000 0.849 110 E CB -0.179 29.545 29.700 0.040 0.000 0.774 110 E HN 0.774 nan 8.360 nan 0.000 0.506 111 E N 1.708 121.835 120.200 -0.122 0.000 2.152 111 E HA -0.151 4.203 4.350 0.007 0.000 0.192 111 E C 0.988 177.546 176.600 -0.069 0.000 0.983 111 E CA 1.292 57.645 56.400 -0.078 0.000 0.818 111 E CB -0.063 29.590 29.700 -0.078 0.000 0.758 111 E HN 0.100 nan 8.360 nan 0.000 0.467 112 D N -0.616 119.723 120.400 -0.102 0.000 2.269 112 D HA -0.003 4.641 4.640 0.007 0.000 0.208 112 D C -0.284 176.000 176.300 -0.026 0.000 0.963 112 D CA 0.208 54.167 54.000 -0.067 0.000 0.864 112 D CB 0.087 40.834 40.800 -0.088 0.000 0.936 112 D HN 0.142 nan 8.370 nan 0.000 0.505 113 L N 1.979 123.196 121.223 -0.010 0.000 2.456 113 L HA 0.199 4.543 4.340 0.007 0.000 0.272 113 L C -1.585 175.298 176.870 0.021 0.000 1.189 113 L CA -1.381 53.478 54.840 0.031 0.000 0.846 113 L CB -0.194 41.907 42.059 0.069 0.000 1.111 113 L HN -0.014 nan 8.230 nan 0.000 0.475 114 P HA 0.219 nan 4.420 nan 0.000 0.289 114 P C -0.895 176.418 177.300 0.022 0.000 1.299 114 P CA -0.441 62.671 63.100 0.020 0.000 0.766 114 P CB 0.829 32.542 31.700 0.021 0.000 1.226 115 V N -0.062 119.862 119.914 0.018 0.000 2.539 115 V HA 0.158 4.282 4.120 0.007 0.000 0.292 115 V C 0.551 176.655 176.094 0.017 0.000 1.045 115 V CA -0.456 61.854 62.300 0.017 0.000 0.945 115 V CB 1.053 32.884 31.823 0.013 0.000 0.993 115 V HN 0.661 nan 8.190 nan 0.000 0.464 116 c N 3.673 122.282 118.600 0.016 0.000 2.644 116 c HA 0.630 5.204 4.570 0.007 0.000 0.417 116 c C 1.048 175.143 174.090 0.008 0.000 1.304 116 c CA -0.615 55.721 56.329 0.012 0.000 2.035 116 c CB -0.253 42.263 42.510 0.010 0.000 2.673 116 c HN 1.021 nan 8.230 nan 0.000 0.602 117 A N 4.043 126.865 122.820 0.004 0.000 2.287 117 A HA 0.659 4.983 4.320 0.007 0.000 0.273 117 A C -2.291 175.288 177.584 -0.007 0.000 1.091 117 A CA -1.064 50.973 52.037 0.001 0.000 0.817 117 A CB -0.496 18.506 19.000 0.003 0.000 1.069 117 A HN 0.733 nan 8.150 nan 0.000 0.492 118 P HA -0.006 nan 4.420 nan 0.000 0.261 118 P C -0.287 176.992 177.300 -0.035 0.000 1.165 118 P CA 0.713 63.805 63.100 -0.014 0.000 0.759 118 P CB 0.061 31.755 31.700 -0.009 0.000 0.772 119 N N -1.114 117.563 118.700 -0.037 0.000 2.747 119 N HA -0.194 4.550 4.740 0.007 0.000 0.249 119 N C -0.108 175.355 175.510 -0.078 0.000 1.107 119 N CA 1.294 54.308 53.050 -0.061 0.000 0.707 119 N CB -1.477 36.958 38.487 -0.087 0.000 1.054 119 N HN 0.565 nan 8.380 nan 0.000 0.555 120 A N -0.424 122.364 122.820 -0.053 0.000 2.293 120 A HA 0.617 4.941 4.320 0.007 0.000 0.302 120 A C 0.649 178.201 177.584 -0.052 0.000 1.119 120 A CA -0.441 51.563 52.037 -0.056 0.000 0.823 120 A CB 1.127 20.109 19.000 -0.029 0.000 1.097 120 A HN 0.039 nan 8.150 nan 0.000 0.491 121 V N 1.851 121.719 119.914 -0.076 0.000 2.439 121 V HA 0.022 4.146 4.120 0.007 0.000 0.271 121 V C 1.377 177.464 176.094 -0.011 0.000 1.040 121 V CA 0.392 62.659 62.300 -0.055 0.000 1.002 121 V CB 0.208 31.976 31.823 -0.092 0.000 1.000 121 V HN 1.174 nan 8.190 nan 0.000 0.477 122 c N 2.293 120.896 118.600 0.004 0.000 2.551 122 c HA 0.340 4.914 4.570 0.007 0.000 0.277 122 c C 0.955 175.054 174.090 0.014 0.000 1.349 122 c CA -0.330 56.008 56.329 0.014 0.000 1.750 122 c CB -0.397 42.123 42.510 0.017 0.000 2.058 122 c HN 0.661 nan 8.230 nan 0.000 0.518 123 S N 0.203 115.906 115.700 0.006 0.000 2.546 123 S HA 0.507 4.981 4.470 0.007 0.000 0.272 123 S C -1.250 173.329 174.600 -0.035 0.000 1.140 123 S CA -0.408 57.786 58.200 -0.010 0.000 0.920 123 S CB 1.571 64.754 63.200 -0.028 0.000 1.083 123 S HN 0.539 nan 8.310 nan 0.000 0.476 124 K N 3.088 123.459 120.400 -0.048 0.000 2.307 124 K HA 0.637 4.961 4.320 0.007 0.000 0.263 124 K C -1.400 175.048 176.600 -0.253 0.000 0.973 124 K CA -0.478 55.706 56.287 -0.171 0.000 0.846 124 K CB 0.604 33.056 32.500 -0.080 0.000 1.100 124 K HN 0.583 nan 8.250 nan 0.000 0.438 125 I N 3.269 123.599 120.570 -0.399 0.000 2.362 125 I HA 0.192 4.366 4.170 0.007 0.000 0.289 125 I C -0.710 174.989 176.117 -0.697 0.000 0.994 125 I CA -0.882 60.133 61.300 -0.474 0.000 1.158 125 I CB 1.757 39.560 38.000 -0.328 0.000 1.315 125 I HN 0.657 nan 8.210 nan 0.000 0.451 126 D N 6.554 126.326 120.400 -1.046 0.000 2.193 126 D HA 0.435 5.079 4.640 0.007 0.000 0.244 126 D C -0.208 175.680 176.300 -0.688 0.000 1.064 126 D CA -0.243 53.165 54.000 -0.986 0.000 0.845 126 D CB 1.382 41.275 40.800 -1.513 0.000 1.148 126 D HN 0.423 nan 8.370 nan 0.000 0.464 127 L N 3.484 124.453 121.223 -0.423 0.000 3.110 127 L HA 0.270 4.614 4.340 0.007 0.000 0.266 127 L C -0.641 176.155 176.870 -0.123 0.000 1.257 127 L CA -0.651 54.018 54.840 -0.286 0.000 1.038 127 L CB -0.057 41.809 42.059 -0.322 0.000 1.395 127 L HN 0.445 nan 8.230 nan 0.000 0.566 128 Y N 1.355 121.538 120.300 -0.195 0.000 2.323 128 Y HA 0.282 4.835 4.550 0.006 0.000 0.331 128 Y C 1.121 176.992 175.900 -0.047 0.000 1.092 128 Y CA -0.073 57.973 58.100 -0.090 0.000 1.150 128 Y CB 0.607 39.033 38.460 -0.056 0.000 1.200 128 Y HN 0.168 nan 8.280 nan 0.000 0.472 129 E N 0.899 120.939 120.200 -0.266 0.000 3.289 129 E HA -0.303 4.051 4.350 0.007 0.000 0.386 129 E C -0.490 176.096 176.600 -0.023 0.000 1.526 129 E CA 1.692 58.030 56.400 -0.104 0.000 1.519 129 E CB -1.424 28.299 29.700 0.038 0.000 1.657 129 E HN 0.683 nan 8.360 nan 0.000 0.479 130 T N 4.658 119.249 114.554 0.061 0.000 2.729 130 T HA 0.402 4.756 4.350 0.007 0.000 0.296 130 T C -2.355 172.397 174.700 0.086 0.000 0.928 130 T CA -0.958 61.181 62.100 0.065 0.000 1.045 130 T CB 0.967 69.889 68.868 0.090 0.000 0.902 130 T HN 0.047 nan 8.240 nan 0.000 0.500 131 P HA 0.090 nan 4.420 nan 0.000 0.263 131 P C -0.467 176.850 177.300 0.028 0.000 1.195 131 P CA -0.196 62.849 63.100 -0.091 0.000 0.762 131 P CB 0.285 31.923 31.700 -0.103 0.000 0.799 132 W N 3.347 124.598 121.300 -0.081 0.000 2.950 132 W HA 0.692 5.356 4.660 0.007 0.000 0.340 132 W C -1.779 174.672 176.519 -0.114 0.000 1.139 132 W CA -1.213 56.079 57.345 -0.089 0.000 1.188 132 W CB 0.861 30.277 29.460 -0.075 0.000 1.426 132 W HN 0.083 nan 8.180 nan 0.000 0.531 133 I N 1.884 122.603 120.570 0.248 0.000 2.410 133 I HA 0.164 4.338 4.170 0.007 0.000 0.286 133 I C -0.387 175.837 176.117 0.177 0.000 1.009 133 I CA -0.538 60.822 61.300 0.099 0.000 1.111 133 I CB 2.115 40.102 38.000 -0.022 0.000 1.262 133 I HN 0.462 nan 8.210 nan 0.000 0.443 134 E N 6.851 127.195 120.200 0.239 0.000 2.081 134 E HA 0.296 4.650 4.350 0.007 0.000 0.276 134 E C -0.590 176.013 176.600 0.006 0.000 0.950 134 E CA -0.874 55.602 56.400 0.127 0.000 0.776 134 E CB 0.860 30.727 29.700 0.277 0.000 1.094 134 E HN 0.381 nan 8.360 nan 0.000 0.402 135 R N 3.320 123.751 120.500 -0.115 0.000 2.449 135 R HA 0.029 4.373 4.340 0.007 0.000 0.296 135 R C 0.610 176.937 176.300 0.044 0.000 1.047 135 R CA 0.025 56.095 56.100 -0.050 0.000 1.018 135 R CB 0.825 31.078 30.300 -0.079 0.000 0.962 135 R HN 0.692 nan 8.270 nan 0.000 0.428 136 Q N 0.925 120.755 119.800 0.050 0.000 2.274 136 Q HA 0.098 4.442 4.340 0.007 0.000 0.198 136 Q C 0.952 176.991 176.000 0.065 0.000 0.955 136 Q CA 1.009 56.848 55.803 0.059 0.000 0.859 136 Q CB 0.300 29.064 28.738 0.044 0.000 0.956 136 Q HN 0.814 nan 8.270 nan 0.000 0.516 137 c N -1.105 117.529 118.600 0.056 0.000 3.312 137 c HA 0.668 5.242 4.570 0.007 0.000 0.332 137 c C -0.902 173.215 174.090 0.045 0.000 1.340 137 c CA -1.307 55.052 56.329 0.050 0.000 1.265 137 c CB 1.653 44.184 42.510 0.035 0.000 1.563 137 c HN 0.189 nan 8.230 nan 0.000 0.471 138 R N 0.534 121.058 120.500 0.040 0.000 2.254 138 R HA 0.532 4.876 4.340 0.007 0.000 0.318 138 R C -0.277 176.038 176.300 0.024 0.000 1.031 138 R CA -0.168 55.952 56.100 0.034 0.000 0.905 138 R CB 0.796 31.114 30.300 0.031 0.000 1.050 138 R HN 0.846 nan 8.270 nan 0.000 0.456 139 c N 5.422 124.035 118.600 0.022 0.000 2.642 139 c HA 0.100 4.674 4.570 0.007 0.000 0.420 139 c C -1.595 172.506 174.090 0.018 0.000 1.349 139 c CA -0.966 55.375 56.329 0.021 0.000 1.821 139 c CB -0.173 42.350 42.510 0.023 0.000 2.637 139 c HN 0.575 nan 8.230 nan 0.000 0.605 140 P HA 0.085 nan 4.420 nan 0.000 0.269 140 P C -0.149 177.160 177.300 0.016 0.000 1.263 140 P CA 0.263 63.371 63.100 0.015 0.000 0.813 140 P CB 0.282 31.989 31.700 0.013 0.000 0.868 141 D N 2.561 122.969 120.400 0.014 0.000 2.319 141 D HA 0.023 4.667 4.640 0.007 0.000 0.235 141 D C 1.320 177.628 176.300 0.014 0.000 1.304 141 D CA 0.594 54.602 54.000 0.014 0.000 0.894 141 D CB 0.383 41.189 40.800 0.011 0.000 1.183 141 D HN 0.341 nan 8.370 nan 0.000 0.472 142 G N 0.901 109.710 108.800 0.015 0.000 3.209 142 G HA2 0.324 4.288 3.960 0.007 0.000 0.274 142 G HA3 0.324 4.288 3.960 0.007 0.000 0.274 142 G C 0.165 175.075 174.900 0.017 0.000 0.850 142 G CA -0.147 44.961 45.100 0.014 0.000 1.907 142 G HN 0.152 nan 8.290 nan 0.000 0.591 143 R N -0.039 120.472 120.500 0.017 0.000 2.774 143 R HA 0.690 5.034 4.340 0.007 0.000 0.272 143 R C -0.730 175.575 176.300 0.009 0.000 1.000 143 R CA -0.707 55.404 56.100 0.019 0.000 0.906 143 R CB 2.264 32.587 30.300 0.037 0.000 1.227 143 R HN 0.324 nan 8.270 nan 0.000 0.468 261 P HA 0.206 nan 4.420 nan 0.000 0.266 261 P C 0.201 177.456 177.300 -0.075 0.000 1.193 261 P CA 0.506 63.523 63.100 -0.139 0.000 0.770 261 P CB 0.653 32.226 31.700 -0.211 0.000 0.836 262 S N -1.416 114.244 115.700 -0.066 0.000 2.787 262 S HA 0.065 4.539 4.470 0.007 0.000 0.255 262 S C 0.349 174.926 174.600 -0.038 0.000 1.051 262 S CA -0.289 57.883 58.200 -0.047 0.000 1.124 262 S CB -0.092 63.083 63.200 -0.041 0.000 1.104 262 S HN 0.631 nan 8.310 nan 0.000 0.623 263 S N 1.763 117.443 115.700 -0.034 0.000 2.558 263 S HA 0.256 4.730 4.470 0.007 0.000 0.288 263 S C 0.873 175.475 174.600 0.004 0.000 1.318 263 S CA -0.401 57.788 58.200 -0.017 0.000 1.056 263 S CB 0.216 63.408 63.200 -0.013 0.000 0.853 263 S HN 0.363 nan 8.310 nan 0.000 0.505 264 L N 2.516 123.737 121.223 -0.002 0.000 2.554 264 L HA 0.221 4.565 4.340 0.007 0.000 0.226 264 L C 1.633 178.560 176.870 0.096 0.000 1.137 264 L CA 0.279 55.115 54.840 -0.007 0.000 0.863 264 L CB -0.974 41.047 42.059 -0.062 0.000 0.985 264 L HN 0.911 nan 8.230 nan 0.000 0.451 265 G N -0.504 108.349 108.800 0.088 0.000 2.568 265 G HA2 0.385 4.349 3.960 0.007 0.000 0.293 265 G HA3 0.385 4.349 3.960 0.007 0.000 0.293 265 G C 0.225 175.158 174.900 0.055 0.000 1.347 265 G CA 0.181 45.341 45.100 0.100 0.000 1.039 265 G HN -0.079 nan 8.290 nan 0.000 0.523 266 V N -2.658 117.251 119.914 -0.008 0.000 2.988 266 V HA 0.404 4.527 4.120 0.007 0.000 0.356 266 V C 0.518 176.590 176.094 -0.036 0.000 1.380 266 V CA -0.111 62.140 62.300 -0.080 0.000 1.184 266 V CB 0.431 32.163 31.823 -0.152 0.000 1.204 266 V HN 0.436 nan 8.190 nan 0.000 0.530 267 E N 1.828 122.024 120.200 -0.007 0.000 2.415 267 E HA 0.001 4.355 4.350 0.007 0.000 0.197 267 E C 1.401 178.012 176.600 0.018 0.000 1.007 267 E CA 1.075 57.478 56.400 0.005 0.000 0.890 267 E CB 0.028 29.735 29.700 0.011 0.000 0.891 267 E HN 0.918 nan 8.360 nan 0.000 0.496 268 D N 0.417 120.834 120.400 0.029 0.000 2.378 268 D HA -0.031 4.613 4.640 0.007 0.000 0.227 268 D C 1.436 177.841 176.300 0.175 0.000 1.012 268 D CA 0.904 54.947 54.000 0.072 0.000 0.905 268 D CB -0.336 40.479 40.800 0.026 0.000 0.895 268 D HN 0.183 nan 8.370 nan 0.000 0.532 269 G N 0.202 109.036 108.800 0.057 0.000 2.189 269 G HA2 -0.352 3.612 3.960 0.007 0.000 0.267 269 G HA3 -0.352 3.612 3.960 0.007 0.000 0.267 269 G C 0.759 175.583 174.900 -0.126 0.000 0.975 269 G CA 0.582 45.642 45.100 -0.067 0.000 0.644 269 G HN 0.613 nan 8.290 nan 0.000 0.537 270 H N 0.187 119.200 119.070 -0.094 0.000 2.594 270 H HA 0.198 4.758 4.556 0.007 0.000 0.279 270 H C 0.217 175.502 175.328 -0.072 0.000 1.042 270 H CA 0.745 56.748 56.048 -0.076 0.000 1.177 270 H CB 0.769 30.501 29.762 -0.049 0.000 1.524 270 H HN 0.353 nan 8.280 nan 0.000 0.537 271 T N 2.056 116.614 114.554 0.007 0.000 2.823 271 T HA 0.438 4.792 4.350 0.007 0.000 0.279 271 T C 0.285 174.946 174.700 -0.066 0.000 0.998 271 T CA -0.494 61.581 62.100 -0.042 0.000 0.994 271 T CB 2.018 70.822 68.868 -0.106 0.000 0.960 271 T HN 0.081 nan 8.240 nan 0.000 0.448 272 I N 2.455 123.013 120.570 -0.020 0.000 2.362 272 I HA 0.557 4.731 4.170 0.007 0.000 0.289 272 I C 0.279 176.409 176.117 0.022 0.000 0.994 272 I CA -0.919 60.398 61.300 0.030 0.000 1.158 272 I CB 1.342 39.409 38.000 0.111 0.000 1.315 272 I HN 0.674 nan 8.210 nan 0.000 0.451 273 A N 4.464 127.253 122.820 -0.051 0.000 2.274 273 A HA 0.588 4.912 4.320 0.007 0.000 0.309 273 A C -0.845 176.821 177.584 0.136 0.000 1.226 273 A CA -0.257 51.734 52.037 -0.076 0.000 0.853 273 A CB 0.618 19.495 19.000 -0.205 0.000 1.146 273 A HN 0.712 nan 8.150 nan 0.000 0.518 274 D N 2.207 122.741 120.400 0.224 0.000 2.479 274 D HA 0.391 5.035 4.640 0.007 0.000 0.246 274 D C 0.392 176.826 176.300 0.224 0.000 1.336 274 D CA -0.261 53.908 54.000 0.282 0.000 0.967 274 D CB 0.334 41.429 40.800 0.492 0.000 1.275 274 D HN 0.649 nan 8.370 nan 0.000 0.577 275 K N 0.668 121.173 120.400 0.175 0.000 1.673 275 K HA -0.320 4.004 4.320 0.007 0.000 0.127 275 K C 1.065 177.733 176.600 0.113 0.000 1.035 275 K CA 1.973 58.345 56.287 0.142 0.000 0.314 275 K CB -1.439 31.152 32.500 0.151 0.000 0.670 275 K HN 0.471 nan 8.250 nan 0.000 0.842 276 T N 2.229 116.834 114.554 0.084 0.000 3.160 276 T HA 0.030 4.384 4.350 0.007 0.000 0.257 276 T C 0.282 174.934 174.700 -0.079 0.000 1.147 276 T CA 0.592 62.712 62.100 0.033 0.000 1.064 276 T CB 0.024 68.910 68.868 0.030 0.000 0.949 276 T HN 0.168 nan 8.240 nan 0.000 0.526 277 R N 0.438 120.902 120.500 -0.060 0.000 2.807 277 R HA 0.452 4.796 4.340 0.007 0.000 0.276 277 R C -1.111 175.113 176.300 -0.125 0.000 0.979 277 R CA -0.736 55.212 56.100 -0.254 0.000 0.928 277 R CB 1.578 31.629 30.300 -0.415 0.000 1.191 277 R HN 0.436 nan 8.270 nan 0.000 0.471 278 H N 1.263 120.022 119.070 -0.518 0.000 2.469 278 H HA 0.293 4.854 4.556 0.007 0.000 0.342 278 H C -1.026 173.918 175.328 -0.640 0.000 1.115 278 H CA -0.675 55.127 56.048 -0.411 0.000 1.204 278 H CB 1.660 31.277 29.762 -0.241 0.000 1.492 278 H HN 0.410 nan 8.280 nan 0.000 0.499 279 Y N 2.043 122.301 120.300 -0.070 0.000 2.335 279 Y HA 0.238 4.792 4.550 0.007 0.000 0.338 279 Y C 0.114 175.953 175.900 -0.102 0.000 0.977 279 Y CA -0.980 57.030 58.100 -0.150 0.000 1.114 279 Y CB 1.103 39.379 38.460 -0.305 0.000 1.182 279 Y HN 0.313 nan 8.280 nan 0.000 0.463 280 K N 4.752 125.176 120.400 0.040 0.000 2.159 280 K HA 0.541 4.865 4.320 0.007 0.000 0.266 280 K C -0.569 176.054 176.600 0.038 0.000 0.975 280 K CA -0.426 55.879 56.287 0.031 0.000 0.865 280 K CB 1.610 34.113 32.500 0.005 0.000 1.087 280 K HN 0.689 nan 8.250 nan 0.000 0.446 281 M N 1.095 120.734 119.600 0.066 0.000 2.662 281 M HA 0.264 4.748 4.480 0.007 0.000 0.310 281 M C 1.034 177.420 176.300 0.142 0.000 1.204 281 M CA -0.632 54.703 55.300 0.059 0.000 0.891 281 M CB 1.510 34.118 32.600 0.014 0.000 1.732 281 M HN 0.540 nan 8.290 nan 0.000 0.467 282 c N -0.342 118.318 118.600 0.099 0.000 2.466 282 c HA -0.015 4.559 4.570 0.007 0.000 0.278 282 c C 1.263 175.469 174.090 0.195 0.000 1.288 282 c CA 0.437 56.846 56.329 0.133 0.000 1.722 282 c CB -0.357 42.190 42.510 0.062 0.000 2.017 282 c HN 0.648 nan 8.230 nan 0.000 0.488 283 Q N 0.556 120.386 119.800 0.049 0.000 2.257 283 Q HA 0.360 4.704 4.340 0.007 0.000 0.262 283 Q C -2.599 173.231 176.000 -0.283 0.000 0.997 283 Q CA -1.879 53.880 55.803 -0.074 0.000 0.873 283 Q CB 0.635 29.346 28.738 -0.044 0.000 1.312 283 Q HN 0.148 nan 8.270 nan 0.000 0.450 284 P HA -0.107 nan 4.420 nan 0.000 0.267 284 P C 0.715 177.855 177.300 -0.266 0.000 1.200 284 P CA 0.084 62.882 63.100 -0.503 0.000 0.772 284 P CB 0.489 31.977 31.700 -0.352 0.000 0.855 285 V N -0.161 119.585 119.914 -0.279 0.000 2.809 285 V HA -0.196 3.928 4.120 0.007 0.000 0.256 285 V C 1.651 177.701 176.094 -0.075 0.000 1.080 285 V CA 1.505 63.705 62.300 -0.166 0.000 1.102 285 V CB -1.583 30.144 31.823 -0.161 0.000 0.705 285 V HN 0.479 nan 8.190 nan 0.000 0.475 286 H N 1.261 120.299 119.070 -0.053 0.000 2.489 286 H HA 0.073 4.633 4.556 0.007 0.000 0.293 286 H C 1.988 177.300 175.328 -0.027 0.000 1.066 286 H CA 1.243 57.271 56.048 -0.033 0.000 1.305 286 H CB -0.121 29.621 29.762 -0.033 0.000 1.386 286 H HN 0.424 nan 8.280 nan 0.000 0.551 287 K N 0.677 121.118 120.400 0.068 0.000 2.515 287 K HA 0.024 4.348 4.320 0.007 0.000 0.196 287 K C 0.483 177.102 176.600 0.031 0.000 1.038 287 K CA 0.240 56.547 56.287 0.033 0.000 0.967 287 K CB 0.004 32.503 32.500 -0.002 0.000 0.780 287 K HN 0.247 nan 8.250 nan 0.000 0.483 288 L N 2.884 124.132 121.223 0.042 0.000 2.307 288 L HA 0.255 4.599 4.340 0.007 0.000 0.284 288 L C -2.074 174.830 176.870 0.057 0.000 1.023 288 L CA -2.255 52.611 54.840 0.044 0.000 0.810 288 L CB 1.455 43.538 42.059 0.041 0.000 1.231 288 L HN -0.115 nan 8.230 nan 0.000 0.423 289 P HA -0.003 nan 4.420 nan 0.000 0.269 289 P C -0.687 176.641 177.300 0.047 0.000 1.217 289 P CA -0.201 62.926 63.100 0.044 0.000 0.783 289 P CB 0.752 32.479 31.700 0.045 0.000 0.898 290 V N 2.023 121.956 119.914 0.031 0.000 2.407 290 V HA 0.089 4.213 4.120 0.007 0.000 0.278 290 V C 0.754 176.853 176.094 0.008 0.000 1.037 290 V CA -0.451 61.865 62.300 0.026 0.000 0.900 290 V CB 1.123 32.956 31.823 0.016 0.000 0.983 290 V HN 0.712 nan 8.190 nan 0.000 0.459 291 c N 5.151 123.758 118.600 0.012 0.000 2.648 291 c HA 0.149 4.723 4.570 0.007 0.000 0.419 291 c C 1.626 175.693 174.090 -0.039 0.000 1.352 291 c CA 0.156 56.482 56.329 -0.005 0.000 1.816 291 c CB -0.205 42.304 42.510 -0.002 0.000 2.598 291 c HN 1.090 nan 8.230 nan 0.000 0.598 292 K N 1.867 122.205 120.400 -0.103 0.000 2.362 292 K HA 0.101 4.425 4.320 0.007 0.000 0.203 292 K C 0.533 177.040 176.600 -0.156 0.000 1.198 292 K CA -0.119 56.067 56.287 -0.169 0.000 0.908 292 K CB -0.088 32.240 32.500 -0.287 0.000 1.236 292 K HN 0.777 nan 8.250 nan 0.000 0.487 293 H N 1.284 120.341 119.070 -0.022 0.000 2.897 293 H HA -0.033 4.527 4.556 0.007 0.000 0.347 293 H C -0.228 175.077 175.328 -0.038 0.000 1.068 293 H CA 0.232 56.254 56.048 -0.043 0.000 1.426 293 H CB 0.063 29.747 29.762 -0.131 0.000 1.410 293 H HN 0.144 nan 8.280 nan 0.000 0.597 294 F N 1.330 121.303 119.950 0.039 0.000 2.467 294 F HA 0.319 4.850 4.527 0.006 0.000 0.362 294 F C 0.585 176.345 175.800 -0.068 0.000 1.090 294 F CA -1.288 56.704 58.000 -0.015 0.000 1.202 294 F CB 0.588 39.586 39.000 -0.004 0.000 1.113 294 F HN 0.395 nan 8.300 nan 0.000 0.541 295 R N 1.243 121.692 120.500 -0.085 0.000 3.656 295 R HA -0.184 4.160 4.340 0.007 0.000 0.297 295 R C -1.339 174.626 176.300 -0.558 0.000 1.166 295 R CA 0.449 56.375 56.100 -0.290 0.000 0.799 295 R CB -2.809 27.331 30.300 -0.266 0.000 1.285 295 R HN 0.801 nan 8.270 nan 0.000 0.477 296 D N 0.266 120.440 120.400 -0.376 0.000 2.390 296 D HA 0.080 4.724 4.640 0.007 0.000 0.249 296 D C 0.198 176.289 176.300 -0.349 0.000 1.144 296 D CA 0.116 53.887 54.000 -0.382 0.000 0.880 296 D CB 0.249 40.969 40.800 -0.133 0.000 1.182 296 D HN 0.146 nan 8.370 nan 0.000 0.451 297 Y N 1.213 121.421 120.300 -0.154 0.000 2.531 297 Y HA 0.021 4.575 4.550 0.007 0.000 0.347 297 Y C 2.044 177.880 175.900 -0.108 0.000 1.024 297 Y CA -0.396 57.600 58.100 -0.172 0.000 1.306 297 Y CB 1.003 39.348 38.460 -0.191 0.000 1.149 297 Y HN 0.345 nan 8.280 nan 0.000 0.527 298 T N 4.265 118.798 114.554 -0.036 0.000 2.746 298 T HA -0.120 4.234 4.350 0.007 0.000 0.267 298 T C -0.229 174.575 174.700 0.172 0.000 1.039 298 T CA 1.327 63.400 62.100 -0.044 0.000 1.142 298 T CB -0.021 68.666 68.868 -0.302 0.000 0.866 298 T HN 0.732 nan 8.240 nan 0.000 0.444 299 W N 0.031 121.435 121.300 0.173 0.000 3.066 299 W HA 0.589 5.253 4.660 0.006 0.000 0.330 299 W C -1.450 175.195 176.519 0.210 0.000 1.253 299 W CA -0.696 56.760 57.345 0.186 0.000 1.187 299 W CB 0.262 29.680 29.460 -0.070 0.000 1.434 299 W HN 0.020 nan 8.180 nan 0.000 0.572 300 T N 0.209 115.099 114.554 0.559 0.000 2.841 300 T HA 0.665 5.019 4.350 0.007 0.000 0.285 300 T C -1.551 173.352 174.700 0.340 0.000 0.991 300 T CA -0.641 61.690 62.100 0.384 0.000 0.966 300 T CB 1.445 70.451 68.868 0.231 0.000 0.962 300 T HN 0.859 nan 8.240 nan 0.000 0.438 301 L N 3.562 125.011 121.223 0.378 0.000 2.257 301 L HA 0.547 4.891 4.340 0.007 0.000 0.290 301 L C -0.271 176.764 176.870 0.276 0.000 1.044 301 L CA -0.167 54.839 54.840 0.277 0.000 0.810 301 L CB 1.089 43.308 42.059 0.267 0.000 1.193 301 L HN 0.868 nan 8.230 nan 0.000 0.425 302 T N 2.052 116.726 114.554 0.200 0.000 2.794 302 T HA 0.365 4.719 4.350 0.007 0.000 0.280 302 T C -0.297 174.512 174.700 0.182 0.000 0.987 302 T CA -0.381 61.823 62.100 0.173 0.000 0.993 302 T CB 1.442 70.374 68.868 0.107 0.000 0.939 302 T HN 0.529 nan 8.240 nan 0.000 0.449 303 T N 1.776 116.452 114.554 0.202 0.000 2.890 303 T HA 0.669 5.023 4.350 0.007 0.000 0.295 303 T C -0.418 174.341 174.700 0.097 0.000 0.993 303 T CA -0.503 61.706 62.100 0.182 0.000 0.979 303 T CB 0.490 69.527 68.868 0.282 0.000 0.967 303 T HN 0.775 nan 8.240 nan 0.000 0.441 304 A N 3.284 126.139 122.820 0.059 0.000 2.269 304 A HA 0.861 5.185 4.320 0.007 0.000 0.319 304 A C 1.431 179.017 177.584 0.004 0.000 1.110 304 A CA -0.028 52.016 52.037 0.012 0.000 0.847 304 A CB 0.518 19.526 19.000 0.012 0.000 1.161 304 A HN 1.122 nan 8.150 nan 0.000 0.497 305 A N -0.262 122.543 122.820 -0.024 0.000 1.855 305 A HA 0.007 4.331 4.320 0.007 0.000 0.213 305 A C 1.684 179.265 177.584 -0.006 0.000 1.195 305 A CA 1.539 53.562 52.037 -0.022 0.000 0.610 305 A CB -0.584 18.390 19.000 -0.044 0.000 0.837 305 A HN 0.862 nan 8.150 nan 0.000 0.444 306 E N -0.479 119.716 120.200 -0.008 0.000 2.285 306 E HA 0.059 4.413 4.350 0.007 0.000 0.194 306 E C -0.176 176.426 176.600 0.004 0.000 0.997 306 E CA -0.072 56.327 56.400 -0.002 0.000 0.845 306 E CB -0.084 29.613 29.700 -0.005 0.000 0.782 306 E HN 0.496 nan 8.360 nan 0.000 0.491 307 L N 2.381 123.609 121.223 0.009 0.000 2.349 307 L HA 0.065 4.409 4.340 0.007 0.000 0.275 307 L C 0.813 177.695 176.870 0.022 0.000 1.115 307 L CA -0.471 54.378 54.840 0.016 0.000 0.820 307 L CB 0.631 42.702 42.059 0.021 0.000 1.135 307 L HN 0.064 nan 8.230 nan 0.000 0.445 308 N N 1.570 120.282 118.700 0.020 0.000 2.501 308 N HA 0.063 4.807 4.740 0.007 0.000 0.195 308 N C -0.349 175.180 175.510 0.031 0.000 1.213 308 N CA 0.056 53.118 53.050 0.021 0.000 0.864 308 N CB 0.272 38.767 38.487 0.014 0.000 0.999 308 N HN 0.300 nan 8.380 nan 0.000 0.454 309 V N -0.851 119.086 119.914 0.039 0.000 3.188 309 V HA 0.679 4.803 4.120 0.007 0.000 0.305 309 V C -1.164 174.968 176.094 0.064 0.000 1.232 309 V CA -0.521 61.809 62.300 0.050 0.000 1.043 309 V CB 1.997 33.847 31.823 0.045 0.000 1.068 309 V HN 0.398 nan 8.190 nan 0.000 0.439 310 T N 1.068 115.669 114.554 0.077 0.000 2.930 310 T HA 0.775 5.129 4.350 0.007 0.000 0.290 310 T C -0.868 173.879 174.700 0.079 0.000 1.052 310 T CA -0.685 61.473 62.100 0.096 0.000 1.017 310 T CB 2.063 71.014 68.868 0.139 0.000 1.137 310 T HN 0.748 nan 8.240 nan 0.000 0.511 311 E N 0.603 120.851 120.200 0.080 0.000 2.256 311 E HA 0.290 4.644 4.350 0.007 0.000 0.268 311 E C -1.231 175.397 176.600 0.048 0.000 0.877 311 E CA -0.619 55.812 56.400 0.052 0.000 0.757 311 E CB 2.484 32.211 29.700 0.045 0.000 1.183 311 E HN 0.647 nan 8.360 nan 0.000 0.418 312 Q N 4.437 124.232 119.800 -0.008 0.000 2.368 312 Q HA 0.311 4.655 4.340 0.007 0.000 0.263 312 Q C -1.036 174.910 176.000 -0.090 0.000 1.009 312 Q CA -0.690 55.070 55.803 -0.071 0.000 0.818 312 Q CB 0.720 29.316 28.738 -0.237 0.000 1.239 312 Q HN 0.417 nan 8.270 nan 0.000 0.464 313 I N 4.312 124.868 120.570 -0.023 0.000 2.336 313 I HA 0.289 4.463 4.170 0.007 0.000 0.292 313 I C -0.065 175.986 176.117 -0.109 0.000 0.991 313 I CA -0.737 60.504 61.300 -0.098 0.000 1.227 313 I CB 1.397 39.327 38.000 -0.117 0.000 1.366 313 I HN 0.376 nan 8.210 nan 0.000 0.466 314 V N 6.757 126.578 119.914 -0.155 0.000 2.407 314 V HA 0.241 4.365 4.120 0.007 0.000 0.278 314 V C 1.082 177.095 176.094 -0.134 0.000 1.037 314 V CA -0.339 61.950 62.300 -0.018 0.000 0.900 314 V CB 0.986 32.800 31.823 -0.014 0.000 0.983 314 V HN 0.671 nan 8.190 nan 0.000 0.459 315 H N 2.846 122.006 119.070 0.150 0.000 2.729 315 H HA 0.266 4.826 4.556 0.007 0.000 0.263 315 H C 0.572 175.948 175.328 0.079 0.000 0.961 315 H CA 0.947 57.056 56.048 0.102 0.000 1.217 315 H CB 1.197 31.022 29.762 0.106 0.000 1.447 315 H HN 0.808 nan 8.280 nan 0.000 0.496 316 c N -0.407 118.307 118.600 0.190 0.000 3.216 316 c HA 0.574 5.148 4.570 0.007 0.000 0.346 316 c C -1.195 172.964 174.090 0.114 0.000 1.384 316 c CA -1.290 55.112 56.329 0.123 0.000 1.208 316 c CB 2.053 44.622 42.510 0.098 0.000 1.483 316 c HN 0.193 nan 8.230 nan 0.000 0.453 317 R N 0.350 120.901 120.500 0.086 0.000 2.514 317 R HA 0.672 5.016 4.340 0.007 0.000 0.301 317 R C -0.562 175.772 176.300 0.057 0.000 0.962 317 R CA -0.259 55.893 56.100 0.087 0.000 0.882 317 R CB 1.482 31.834 30.300 0.085 0.000 1.143 317 R HN 0.874 nan 8.270 nan 0.000 0.452 318 c N 3.983 122.615 118.600 0.053 0.000 2.652 318 c HA 0.257 4.831 4.570 0.007 0.000 0.412 318 c C -1.385 172.731 174.090 0.043 0.000 1.294 318 c CA -1.006 55.343 56.329 0.033 0.000 2.127 318 c CB -0.167 42.359 42.510 0.027 0.000 2.691 318 c HN 0.599 nan 8.230 nan 0.000 0.615 319 P HA 0.217 nan 4.420 nan 0.000 0.272 319 P C -0.579 176.744 177.300 0.038 0.000 1.240 319 P CA -0.313 62.805 63.100 0.031 0.000 0.791 319 P CB 0.400 32.112 31.700 0.020 0.000 0.978 320 R N 1.611 122.132 120.500 0.036 0.000 2.644 320 R HA -0.122 4.222 4.340 0.007 0.000 0.265 320 R C 1.218 177.541 176.300 0.039 0.000 0.985 320 R CA 0.941 57.064 56.100 0.038 0.000 1.097 320 R CB -1.104 29.215 30.300 0.031 0.000 0.931 320 R HN 0.820 nan 8.270 nan 0.000 0.419 321 N N -0.952 117.774 118.700 0.045 0.000 2.908 321 N HA -0.381 4.363 4.740 0.007 0.000 0.227 321 N C -0.264 175.279 175.510 0.055 0.000 0.834 321 N CA 1.471 54.550 53.050 0.048 0.000 1.118 321 N CB -1.243 37.267 38.487 0.038 0.000 1.008 321 N HN 0.771 nan 8.380 nan 0.000 0.623 322 S N 0.566 116.298 115.700 0.053 0.000 2.558 322 S HA 0.372 4.846 4.470 0.007 0.000 0.288 322 S C -0.034 174.614 174.600 0.080 0.000 1.318 322 S CA -0.118 58.119 58.200 0.061 0.000 1.056 322 S CB 1.387 64.619 63.200 0.053 0.000 0.853 322 S HN 0.372 nan 8.310 nan 0.000 0.505 323 V N 4.143 124.116 119.914 0.099 0.000 2.815 323 V HA 0.699 4.823 4.120 0.007 0.000 0.314 323 V C 0.494 176.676 176.094 0.147 0.000 1.064 323 V CA -0.202 62.173 62.300 0.126 0.000 0.952 323 V CB 2.308 34.212 31.823 0.135 0.000 1.020 323 V HN 1.176 nan 8.190 nan 0.000 0.439 324 T N 2.434 117.063 114.554 0.126 0.000 2.899 324 T HA 0.692 5.046 4.350 0.007 0.000 0.284 324 T C -0.814 174.021 174.700 0.225 0.000 1.004 324 T CA -0.191 61.931 62.100 0.036 0.000 1.043 324 T CB 1.296 70.048 68.868 -0.194 0.000 1.013 324 T HN 0.933 nan 8.240 nan 0.000 0.518 325 Y N -0.061 120.299 120.300 0.099 0.000 2.571 325 Y HA 0.642 5.196 4.550 0.006 0.000 0.341 325 Y C -1.155 174.745 175.900 0.000 0.000 1.076 325 Y CA -1.842 56.328 58.100 0.116 0.000 1.029 325 Y CB 1.011 39.492 38.460 0.036 0.000 1.308 325 Y HN 0.830 nan 8.280 nan 0.000 0.461 326 L N 2.228 123.421 121.223 -0.050 0.000 2.416 326 L HA 0.296 4.640 4.340 0.007 0.000 0.272 326 L C 0.625 177.379 176.870 -0.192 0.000 1.161 326 L CA 0.604 55.087 54.840 -0.595 0.000 0.845 326 L CB 1.468 43.204 42.059 -0.538 0.000 1.119 326 L HN 1.133 nan 8.230 nan 0.000 0.464 327 T N 3.377 117.755 114.554 -0.294 0.000 3.125 327 T HA 0.184 4.538 4.350 0.007 0.000 0.252 327 T C 0.241 174.890 174.700 -0.085 0.000 0.981 327 T CA 0.084 62.150 62.100 -0.057 0.000 1.069 327 T CB 0.251 69.098 68.868 -0.034 0.000 1.091 327 T HN 0.574 nan 8.240 nan 0.000 0.460 328 K N 0.510 120.793 120.400 -0.195 0.000 2.480 328 K HA 0.595 4.918 4.320 0.007 0.000 0.258 328 K C -1.707 174.720 176.600 -0.288 0.000 0.990 328 K CA -0.945 55.227 56.287 -0.192 0.000 0.857 328 K CB 2.111 34.519 32.500 -0.154 0.000 1.384 328 K HN 0.022 nan 8.250 nan 0.000 0.446 329 R N 2.513 122.840 120.500 -0.289 0.000 2.507 329 R HA 0.146 4.490 4.340 0.007 0.000 0.298 329 R C -1.377 174.726 176.300 -0.327 0.000 1.087 329 R CA -0.382 55.462 56.100 -0.426 0.000 0.917 329 R CB 1.118 31.093 30.300 -0.542 0.000 1.173 329 R HN 0.803 nan 8.270 nan 0.000 0.472 330 E N 4.039 124.078 120.200 -0.268 0.000 2.244 330 E HA 0.578 4.932 4.350 0.007 0.000 0.266 330 E C -2.682 173.882 176.600 -0.060 0.000 0.914 330 E CA -2.602 53.709 56.400 -0.148 0.000 0.794 330 E CB 2.171 31.788 29.700 -0.137 0.000 1.210 330 E HN 0.172 nan 8.360 nan 0.000 0.414 331 P HA 0.059 nan 4.420 nan 0.000 0.271 331 P C 0.119 177.419 177.300 -0.000 0.000 1.218 331 P CA -0.164 62.974 63.100 0.063 0.000 0.780 331 P CB 0.705 32.434 31.700 0.049 0.000 0.901 332 I N 1.036 121.595 120.570 -0.017 0.000 2.761 332 I HA 0.041 4.215 4.170 0.007 0.000 0.261 332 I C 0.858 176.961 176.117 -0.023 0.000 1.198 332 I CA 1.110 62.396 61.300 -0.024 0.000 1.482 332 I CB -0.707 37.274 38.000 -0.032 0.000 1.100 332 I HN 0.662 nan 8.210 nan 0.000 0.445 333 G N 1.090 109.874 108.800 -0.028 0.000 2.880 333 G HA2 -0.330 3.634 3.960 0.007 0.000 0.617 333 G HA3 -0.330 3.634 3.960 0.007 0.000 0.617 333 G C -0.007 174.880 174.900 -0.022 0.000 1.493 333 G CA 0.127 45.214 45.100 -0.022 0.000 0.916 333 G HN 0.690 nan 8.290 nan 0.000 0.553 334 N N -1.829 116.860 118.700 -0.018 0.000 1.382 334 N HA -0.261 4.483 4.740 0.007 0.000 0.172 334 N C 0.993 176.492 175.510 -0.018 0.000 0.860 334 N CA 2.207 55.248 53.050 -0.015 0.000 1.083 334 N CB -1.011 37.469 38.487 -0.011 0.000 1.396 334 N HN 1.115 nan 8.380 nan 0.000 0.475 335 D N -0.060 120.330 120.400 -0.016 0.000 2.366 335 D HA 0.144 4.788 4.640 0.007 0.000 0.205 335 D C 0.021 176.308 176.300 -0.021 0.000 1.022 335 D CA 0.593 54.584 54.000 -0.016 0.000 0.868 335 D CB 0.052 40.845 40.800 -0.011 0.000 0.953 335 D HN 0.470 nan 8.370 nan 0.000 0.514 336 S N 0.183 115.867 115.700 -0.026 0.000 2.449 336 S HA 0.680 5.154 4.470 0.007 0.000 0.310 336 S C -2.925 171.641 174.600 -0.058 0.000 1.096 336 S CA -1.401 56.779 58.200 -0.034 0.000 1.095 336 S CB 1.964 65.150 63.200 -0.023 0.000 1.007 336 S HN -0.163 nan 8.310 nan 0.000 0.474 337 P HA 0.743 nan 4.420 nan 0.000 0.284 337 P C 0.371 177.562 177.300 -0.182 0.000 1.253 337 P CA 0.101 63.123 63.100 -0.129 0.000 0.800 337 P CB 1.149 32.783 31.700 -0.109 0.000 0.961 338 G N 0.632 109.229 108.800 -0.338 0.000 2.359 338 G HA2 0.287 4.251 3.960 0.007 0.000 0.293 338 G HA3 0.287 4.251 3.960 0.007 0.000 0.293 338 G C -2.087 172.470 174.900 -0.572 0.000 1.300 338 G CA -0.752 44.084 45.100 -0.439 0.000 0.888 338 G HN 0.352 nan 8.290 nan 0.000 0.541 339 Y N -0.814 119.472 120.300 -0.024 0.000 2.659 339 Y HA 0.859 5.413 4.550 0.006 0.000 0.333 339 Y C 0.575 176.381 175.900 -0.157 0.000 1.064 339 Y CA -1.045 56.960 58.100 -0.159 0.000 1.141 339 Y CB 2.308 40.561 38.460 -0.346 0.000 1.316 339 Y HN 0.604 nan 8.280 nan 0.000 0.509 340 R N 0.773 121.217 120.500 -0.092 0.000 2.483 340 R HA 0.426 4.770 4.340 0.007 0.000 0.303 340 R C -2.276 173.861 176.300 -0.273 0.000 0.987 340 R CA -0.560 55.488 56.100 -0.086 0.000 0.881 340 R CB 0.714 30.979 30.300 -0.058 0.000 1.177 340 R HN 0.645 nan 8.270 nan 0.000 0.451 341 Y N 4.306 124.566 120.300 -0.067 0.000 2.320 341 Y HA 0.331 4.885 4.550 0.007 0.000 0.334 341 Y C -0.140 175.656 175.900 -0.173 0.000 1.055 341 Y CA -0.664 57.317 58.100 -0.199 0.000 1.143 341 Y CB 1.228 39.515 38.460 -0.288 0.000 1.193 341 Y HN 0.205 nan 8.280 nan 0.000 0.477 342 L N 4.928 125.966 121.223 -0.308 0.000 2.322 342 L HA 0.458 4.802 4.340 0.007 0.000 0.281 342 L C -0.919 175.655 176.870 -0.494 0.000 1.014 342 L CA -0.908 53.698 54.840 -0.390 0.000 0.815 342 L CB 0.714 42.290 42.059 -0.804 0.000 1.247 342 L HN 0.520 nan 8.230 nan 0.000 0.421 343 F N 1.476 121.228 119.950 -0.330 0.000 2.508 343 F HA 0.791 5.321 4.527 0.006 0.000 0.325 343 F C 0.450 175.948 175.800 -0.504 0.000 1.090 343 F CA -0.596 57.106 58.000 -0.495 0.000 0.945 343 F CB 2.118 40.626 39.000 -0.820 0.000 1.156 343 F HN 0.525 nan 8.300 nan 0.000 0.463 344 A N 0.724 123.232 122.820 -0.520 0.000 2.485 344 A HA 0.783 5.106 4.320 0.007 0.000 0.292 344 A C -1.421 175.853 177.584 -0.516 0.000 1.147 344 A CA -0.689 51.057 52.037 -0.486 0.000 0.750 344 A CB 0.838 19.565 19.000 -0.455 0.000 1.331 344 A HN 0.813 nan 8.150 nan 0.000 0.419 345 c N 1.460 119.923 118.600 -0.228 0.000 2.401 345 c HA 0.647 5.221 4.570 0.007 0.000 0.365 345 c C 1.288 175.469 174.090 0.153 0.000 1.250 345 c CA -0.344 55.953 56.329 -0.055 0.000 2.131 345 c CB 0.408 42.904 42.510 -0.023 0.000 2.445 345 c HN 0.930 nan 8.230 nan 0.000 0.550 346 S N 2.912 118.751 115.700 0.232 0.000 2.564 346 S HA 0.357 4.831 4.470 0.007 0.000 0.278 346 S C -2.681 171.991 174.600 0.119 0.000 1.333 346 S CA -0.722 57.627 58.200 0.248 0.000 1.048 346 S CB 0.089 63.387 63.200 0.164 0.000 0.900 346 S HN 0.603 nan 8.310 nan 0.000 0.505 347 P HA 0.190 nan 4.420 nan 0.000 0.271 347 P C 0.219 177.525 177.300 0.010 0.000 1.216 347 P CA -0.599 62.517 63.100 0.025 0.000 0.771 347 P CB 0.339 32.026 31.700 -0.022 0.000 0.864 348 L N 0.256 121.484 121.223 0.007 0.000 2.616 348 L HA 0.395 4.739 4.340 0.007 0.000 0.229 348 L C 0.709 177.573 176.870 -0.010 0.000 1.110 348 L CA 0.434 55.276 54.840 0.003 0.000 0.884 348 L CB -1.077 40.988 42.059 0.009 0.000 1.115 348 L HN 0.267 nan 8.230 nan 0.000 0.481 349 T N 0.925 115.467 114.554 -0.020 0.000 2.900 349 T HA 0.623 4.977 4.350 0.007 0.000 0.295 349 T C -0.705 173.967 174.700 -0.046 0.000 1.044 349 T CA -0.798 61.285 62.100 -0.029 0.000 0.995 349 T CB 1.268 70.120 68.868 -0.028 0.000 1.072 349 T HN 0.466 nan 8.240 nan 0.000 0.473 350 R N 3.623 124.096 120.500 -0.045 0.000 2.196 350 R HA 0.682 5.026 4.340 0.007 0.000 0.340 350 R C -0.492 175.769 176.300 -0.064 0.000 1.043 350 R CA -0.812 55.254 56.100 -0.056 0.000 0.883 350 R CB 0.395 30.668 30.300 -0.044 0.000 1.078 350 R HN 0.338 nan 8.270 nan 0.000 0.462 351 L N 1.677 122.846 121.223 -0.089 0.000 2.400 351 L HA 0.423 4.767 4.340 0.007 0.000 0.264 351 L C 0.106 176.927 176.870 -0.082 0.000 1.061 351 L CA -0.818 53.964 54.840 -0.096 0.000 0.799 351 L CB 1.104 43.071 42.059 -0.152 0.000 1.240 351 L HN 0.553 nan 8.230 nan 0.000 0.461 352 R N 0.921 121.380 120.500 -0.068 0.000 2.340 352 R HA 0.218 4.562 4.340 0.007 0.000 0.300 352 R C -0.907 175.356 176.300 -0.061 0.000 1.069 352 R CA -0.407 55.664 56.100 -0.049 0.000 0.984 352 R CB 0.303 30.586 30.300 -0.028 0.000 1.003 352 R HN 0.636 nan 8.270 nan 0.000 0.459 353 c N 3.596 122.166 118.600 -0.050 0.000 2.648 353 c HA 0.057 4.631 4.570 0.007 0.000 0.415 353 c C 0.951 175.022 174.090 -0.031 0.000 1.366 353 c CA -0.220 56.078 56.329 -0.052 0.000 1.756 353 c CB -0.392 42.093 42.510 -0.041 0.000 2.549 353 c HN 0.545 nan 8.230 nan 0.000 0.597 354 Q N 2.174 121.956 119.800 -0.030 0.000 2.288 354 Q HA 0.210 4.554 4.340 0.007 0.000 0.254 354 Q C 0.498 176.503 176.000 0.009 0.000 0.932 354 Q CA -0.166 55.634 55.803 -0.006 0.000 0.902 354 Q CB 0.703 29.445 28.738 0.006 0.000 1.203 354 Q HN 0.611 nan 8.270 nan 0.000 0.415 355 R N 2.416 122.919 120.500 0.004 0.000 2.538 355 R HA -0.220 4.124 4.340 0.007 0.000 0.273 355 R C 0.444 176.761 176.300 0.027 0.000 0.967 355 R CA 1.557 57.657 56.100 -0.000 0.000 1.101 355 R CB 0.179 30.473 30.300 -0.011 0.000 0.908 355 R HN 0.877 nan 8.270 nan 0.000 0.411 356 K N 0.861 121.289 120.400 0.047 0.000 3.576 356 K HA -0.247 4.077 4.320 0.007 0.000 0.266 356 K C -0.611 176.116 176.600 0.211 0.000 0.969 356 K CA 1.600 57.934 56.287 0.079 0.000 1.137 356 K CB -0.889 31.634 32.500 0.039 0.000 1.294 356 K HN 0.836 nan 8.250 nan 0.000 0.536 357 Q N 2.272 122.168 119.800 0.160 0.000 2.259 357 Q HA 0.477 4.821 4.340 0.007 0.000 0.249 357 Q C -2.470 173.563 176.000 0.056 0.000 0.914 357 Q CA -1.814 54.072 55.803 0.138 0.000 0.904 357 Q CB 1.287 30.066 28.738 0.069 0.000 1.213 357 Q HN -0.019 nan 8.270 nan 0.000 0.428 358 P HA -0.029 nan 4.420 nan 0.000 0.268 358 P C 0.268 177.398 177.300 -0.284 0.000 1.205 358 P CA -0.361 62.417 63.100 -0.538 0.000 0.771 358 P CB 0.845 32.196 31.700 -0.581 0.000 0.858 359 c N 1.094 119.532 118.600 -0.270 0.000 2.611 359 c HA 0.390 4.964 4.570 0.007 0.000 0.282 359 c C 0.763 174.718 174.090 -0.225 0.000 1.321 359 c CA 0.186 56.405 56.329 -0.183 0.000 1.747 359 c CB -1.076 41.368 42.510 -0.110 0.000 2.124 359 c HN 0.409 nan 8.230 nan 0.000 0.531 360 K N 0.454 120.687 120.400 -0.278 0.000 2.427 360 K HA 0.738 5.062 4.320 0.007 0.000 0.252 360 K C -1.618 174.707 176.600 -0.458 0.000 0.931 360 K CA -0.499 55.557 56.287 -0.386 0.000 0.793 360 K CB 1.452 33.714 32.500 -0.397 0.000 1.211 360 K HN 0.293 nan 8.250 nan 0.000 0.426 361 L N 4.604 125.503 121.223 -0.539 0.000 2.341 361 L HA 0.625 4.969 4.340 0.007 0.000 0.278 361 L C -1.660 174.931 176.870 -0.465 0.000 1.005 361 L CA -0.256 54.335 54.840 -0.416 0.000 0.818 361 L CB 0.697 42.502 42.059 -0.422 0.000 1.259 361 L HN 0.568 nan 8.230 nan 0.000 0.418 362 F N 2.420 122.393 119.950 0.038 0.000 2.444 362 F HA 0.536 5.067 4.527 0.007 0.000 0.342 362 F C 0.225 176.099 175.800 0.123 0.000 1.121 362 F CA -0.531 57.528 58.000 0.098 0.000 0.997 362 F CB 2.083 41.181 39.000 0.162 0.000 1.130 362 F HN 0.290 nan 8.300 nan 0.000 0.454 363 T N 3.452 118.151 114.554 0.242 0.000 2.842 363 T HA 0.409 4.763 4.350 0.007 0.000 0.308 363 T C -0.495 174.300 174.700 0.159 0.000 1.041 363 T CA -0.543 61.666 62.100 0.182 0.000 0.964 363 T CB 0.886 69.845 68.868 0.152 0.000 0.972 363 T HN 0.210 nan 8.240 nan 0.000 0.460 364 V N 4.675 124.673 119.914 0.139 0.000 2.385 364 V HA 0.444 4.568 4.120 0.007 0.000 0.269 364 V C 0.499 176.636 176.094 0.071 0.000 1.043 364 V CA -0.690 61.661 62.300 0.085 0.000 0.906 364 V CB 0.715 32.564 31.823 0.044 0.000 0.995 364 V HN 0.665 nan 8.190 nan 0.000 0.467 365 R N 4.435 124.970 120.500 0.059 0.000 2.343 365 R HA 0.408 4.752 4.340 0.007 0.000 0.320 365 R C -0.386 175.924 176.300 0.016 0.000 0.956 365 R CA -0.725 55.396 56.100 0.034 0.000 0.836 365 R CB 0.929 31.242 30.300 0.022 0.000 1.151 365 R HN 0.604 nan 8.270 nan 0.000 0.450 366 K N 4.251 124.655 120.400 0.007 0.000 2.262 366 K HA 0.118 4.442 4.320 0.007 0.000 0.288 366 K C 0.829 177.419 176.600 -0.016 0.000 1.090 366 K CA -0.515 55.773 56.287 0.001 0.000 0.918 366 K CB 0.831 33.328 32.500 -0.006 0.000 1.139 366 K HN 0.392 nan 8.250 nan 0.000 0.462 367 R N 1.733 122.227 120.500 -0.009 0.000 2.070 367 R HA -0.088 4.256 4.340 0.007 0.000 0.227 367 R C 1.115 177.423 176.300 0.013 0.000 1.147 367 R CA 1.600 57.694 56.100 -0.011 0.000 0.924 367 R CB -0.127 30.192 30.300 0.031 0.000 0.827 367 R HN 0.749 nan 8.270 nan 0.000 0.431 368 Q N -1.658 118.154 119.800 0.021 0.000 2.857 368 Q HA 0.259 4.603 4.340 0.007 0.000 0.319 368 Q C 0.533 176.482 176.000 -0.086 0.000 0.963 368 Q CA -0.670 55.126 55.803 -0.013 0.000 0.770 368 Q CB 0.977 29.732 28.738 0.028 0.000 1.492 368 Q HN -0.002 nan 8.270 nan 0.000 0.493 369 E N -0.081 119.992 120.200 -0.211 0.000 2.171 369 E HA -0.124 4.230 4.350 0.007 0.000 0.197 369 E C 0.130 176.368 176.600 -0.603 0.000 0.997 369 E CA 1.526 57.625 56.400 -0.501 0.000 0.810 369 E CB 0.039 29.261 29.700 -0.797 0.000 0.738 369 E HN 0.498 nan 8.360 nan 0.000 0.467 370 F N -0.312 119.657 119.950 0.033 0.000 2.805 370 F HA 0.290 4.818 4.527 0.002 0.000 0.317 370 F C -0.522 175.302 175.800 0.040 0.000 1.146 370 F CA -0.818 57.202 58.000 0.033 0.000 1.265 370 F CB 1.162 40.179 39.000 0.028 0.000 0.992 370 F HN -0.079 nan 8.300 nan 0.000 0.511 371 L N 1.147 122.460 121.223 0.150 0.000 2.482 371 L HA 0.568 4.912 4.340 0.007 0.000 0.269 371 L C -1.493 175.429 176.870 0.087 0.000 0.967 371 L CA -0.361 54.556 54.840 0.127 0.000 0.851 371 L CB 1.002 43.141 42.059 0.133 0.000 1.242 371 L HN -0.144 nan 8.230 nan 0.000 0.404 372 D N 3.223 123.676 120.400 0.089 0.000 2.299 372 D HA 0.500 5.144 4.640 0.007 0.000 0.243 372 D C -1.027 175.320 176.300 0.079 0.000 0.982 372 D CA -0.195 53.849 54.000 0.074 0.000 0.924 372 D CB 2.122 42.971 40.800 0.082 0.000 1.238 372 D HN 0.576 nan 8.370 nan 0.000 0.484 373 E N 0.706 120.946 120.200 0.067 0.000 2.241 373 E HA 0.418 4.772 4.350 0.007 0.000 0.263 373 E C -1.681 174.972 176.600 0.088 0.000 0.882 373 E CA -0.692 55.753 56.400 0.076 0.000 0.769 373 E CB 1.501 31.231 29.700 0.050 0.000 1.185 373 E HN 0.072 nan 8.360 nan 0.000 0.415 374 V N 5.177 125.159 119.914 0.113 0.000 2.328 374 V HA 0.283 4.407 4.120 0.007 0.000 0.278 374 V C 0.014 176.196 176.094 0.145 0.000 1.021 374 V CA -0.789 61.598 62.300 0.145 0.000 0.838 374 V CB 1.167 33.107 31.823 0.195 0.000 0.999 374 V HN 0.660 nan 8.190 nan 0.000 0.447 375 N N 4.739 123.520 118.700 0.135 0.000 2.419 375 N HA 0.464 5.208 4.740 0.007 0.000 0.264 375 N C -0.792 174.762 175.510 0.073 0.000 1.031 375 N CA -0.283 52.828 53.050 0.102 0.000 0.951 375 N CB 2.332 40.876 38.487 0.096 0.000 1.101 375 N HN 0.693 nan 8.380 nan 0.000 0.488 376 I N 2.391 122.973 120.570 0.020 0.000 2.354 376 I HA 0.286 4.460 4.170 0.007 0.000 0.286 376 I C -0.955 175.052 176.117 -0.183 0.000 1.007 376 I CA -0.678 60.540 61.300 -0.137 0.000 1.167 376 I CB 0.523 38.452 38.000 -0.119 0.000 1.320 376 I HN 0.331 nan 8.210 nan 0.000 0.458 377 N N 4.474 123.012 118.700 -0.271 0.000 2.455 377 N HA 0.280 5.024 4.740 0.007 0.000 0.280 377 N C -0.949 174.384 175.510 -0.294 0.000 1.055 377 N CA -0.359 52.535 53.050 -0.260 0.000 0.961 377 N CB 1.404 39.684 38.487 -0.345 0.000 1.121 377 N HN 0.509 nan 8.380 nan 0.000 0.476 378 S N 2.304 117.882 115.700 -0.204 0.000 2.410 378 S HA 0.234 4.708 4.470 0.007 0.000 0.304 378 S C 1.186 175.684 174.600 -0.170 0.000 1.095 378 S CA -0.570 57.521 58.200 -0.182 0.000 1.089 378 S CB 0.391 63.519 63.200 -0.120 0.000 0.968 378 S HN 0.448 nan 8.310 nan 0.000 0.480 379 L N 1.863 122.969 121.223 -0.196 0.000 2.249 379 L HA 0.212 4.556 4.340 0.007 0.000 0.207 379 L C 0.839 177.626 176.870 -0.138 0.000 1.090 379 L CA 0.149 54.885 54.840 -0.173 0.000 0.802 379 L CB 0.002 41.939 42.059 -0.202 0.000 0.947 379 L HN 0.795 nan 8.230 nan 0.000 0.453 380 c N -3.467 115.057 118.600 -0.128 0.000 3.259 380 c HA 0.502 5.076 4.570 0.007 0.000 0.344 380 c C -0.854 173.187 174.090 -0.082 0.000 1.401 380 c CA -1.166 55.097 56.329 -0.110 0.000 1.219 380 c CB 1.320 43.754 42.510 -0.127 0.000 1.521 380 c HN 0.175 nan 8.230 nan 0.000 0.455 381 Q N 0.642 120.404 119.800 -0.064 0.000 2.303 381 Q HA 0.568 4.912 4.340 0.007 0.000 0.257 381 Q C -0.315 175.673 176.000 -0.020 0.000 0.941 381 Q CA 0.012 55.792 55.803 -0.038 0.000 0.931 381 Q CB 0.735 29.454 28.738 -0.031 0.000 1.215 381 Q HN 0.913 nan 8.270 nan 0.000 0.437 382 c N 6.906 125.505 118.600 -0.001 0.000 2.657 382 c HA 0.273 4.847 4.570 0.007 0.000 0.420 382 c C -1.808 172.319 174.090 0.062 0.000 1.323 382 c CA -0.764 55.584 56.329 0.032 0.000 1.894 382 c CB -0.477 42.069 42.510 0.061 0.000 2.681 382 c HN 0.779 nan 8.230 nan 0.000 0.613 383 P HA 0.090 nan 4.420 nan 0.000 0.269 383 P C -0.478 176.905 177.300 0.138 0.000 1.217 383 P CA -0.130 63.046 63.100 0.127 0.000 0.783 383 P CB 0.462 32.271 31.700 0.182 0.000 0.898 384 K N 1.547 121.979 120.400 0.054 0.000 2.382 384 K HA 0.354 4.678 4.320 0.007 0.000 0.275 384 K C 1.134 177.664 176.600 -0.118 0.000 1.009 384 K CA 1.167 57.447 56.287 -0.012 0.000 0.970 384 K CB -0.888 31.600 32.500 -0.019 0.000 0.934 384 K HN 0.694 nan 8.250 nan 0.000 0.479 385 G N 2.531 111.224 108.800 -0.179 0.000 2.141 385 G HA2 -0.218 3.746 3.960 0.007 0.000 0.242 385 G HA3 -0.218 3.746 3.960 0.007 0.000 0.242 385 G C -0.544 173.976 174.900 -0.635 0.000 0.982 385 G CA 0.409 45.288 45.100 -0.368 0.000 0.662 385 G HN 0.776 nan 8.290 nan 0.000 0.527 386 H N -1.100 117.973 119.070 0.005 0.000 3.012 386 H HA 0.746 5.306 4.556 0.007 0.000 0.367 386 H C 0.060 175.393 175.328 0.007 0.000 1.211 386 H CA -0.825 55.228 56.048 0.009 0.000 1.139 386 H CB 1.288 31.057 29.762 0.012 0.000 1.838 386 H HN 0.512 nan 8.280 nan 0.000 0.550 387 R N 0.663 121.250 120.500 0.145 0.000 2.686 387 R HA 0.667 5.011 4.340 0.007 0.000 0.283 387 R C -1.208 175.133 176.300 0.067 0.000 0.978 387 R CA -0.784 55.364 56.100 0.079 0.000 0.897 387 R CB 1.190 31.521 30.300 0.051 0.000 1.192 387 R HN 0.510 nan 8.270 nan 0.000 0.457 388 c N 3.865 122.490 118.600 0.043 0.000 2.536 388 c HA 0.459 5.033 4.570 0.007 0.000 0.396 388 c C -1.629 172.486 174.090 0.042 0.000 1.279 388 c CA -1.302 55.044 56.329 0.029 0.000 2.148 388 c CB -0.074 42.432 42.510 -0.007 0.000 2.584 388 c HN 0.701 nan 8.230 nan 0.000 0.579 389 P HA 0.096 nan 4.420 nan 0.000 0.269 389 P C 0.192 177.574 177.300 0.137 0.000 1.215 389 P CA 0.324 63.458 63.100 0.058 0.000 0.780 389 P CB 0.727 32.456 31.700 0.048 0.000 0.898 390 S N 0.250 116.009 115.700 0.099 0.000 2.475 390 S HA 0.020 4.494 4.470 0.007 0.000 0.224 390 S C 0.912 175.708 174.600 0.326 0.000 1.042 390 S CA 0.036 58.354 58.200 0.197 0.000 0.935 390 S CB -0.572 62.726 63.200 0.163 0.000 0.801 390 S HN 0.760 nan 8.310 nan 0.000 0.509 391 H N 0.007 119.117 119.070 0.067 0.000 2.894 391 H HA 0.399 4.959 4.556 0.007 0.000 0.368 391 H C 0.791 175.671 175.328 -0.748 0.000 1.181 391 H CA -0.168 55.742 56.048 -0.231 0.000 1.146 391 H CB 0.372 30.009 29.762 -0.210 0.000 1.839 391 H HN 0.326 nan 8.280 nan 0.000 0.557 392 H N 0.576 119.025 119.070 -1.034 0.000 2.529 392 H HA -0.048 4.512 4.556 0.006 0.000 0.277 392 H C 0.704 175.610 175.328 -0.704 0.000 0.999 392 H CA 1.423 56.695 56.048 -1.292 0.000 1.256 392 H CB -0.178 28.755 29.762 -1.382 0.000 1.402 392 H HN 0.618 nan 8.280 nan 0.000 0.566 393 T N -2.097 112.069 114.554 -0.647 0.000 3.065 393 T HA 0.005 4.359 4.350 0.007 0.000 0.252 393 T C 1.030 175.601 174.700 -0.214 0.000 1.099 393 T CA -0.325 61.573 62.100 -0.338 0.000 1.063 393 T CB 0.179 68.898 68.868 -0.249 0.000 0.948 393 T HN 0.310 nan 8.240 nan 0.000 0.506 394 Q N 1.949 121.481 119.800 -0.446 0.000 2.349 394 Q HA 0.175 4.519 4.340 0.007 0.000 0.287 394 Q C -0.577 175.312 176.000 -0.186 0.000 1.044 394 Q CA -0.132 55.435 55.803 -0.394 0.000 0.918 394 Q CB 0.406 28.693 28.738 -0.752 0.000 1.242 394 Q HN 0.347 nan 8.270 nan 0.000 0.405 395 S N 1.431 117.076 115.700 -0.091 0.000 2.562 395 S HA 0.389 4.863 4.470 0.007 0.000 0.281 395 S C 0.690 175.279 174.600 -0.018 0.000 1.333 395 S CA 0.320 58.498 58.200 -0.036 0.000 1.052 395 S CB 0.984 64.175 63.200 -0.014 0.000 0.884 395 S HN 0.966 nan 8.310 nan 0.000 0.506 396 G N 1.082 109.895 108.800 0.022 0.000 2.168 396 G HA2 -0.162 3.802 3.960 0.007 0.000 0.197 396 G HA3 -0.162 3.802 3.960 0.007 0.000 0.197 396 G C -0.266 174.722 174.900 0.147 0.000 0.997 396 G CA -0.185 44.957 45.100 0.070 0.000 0.658 396 G HN 0.736 nan 8.290 nan 0.000 0.513 397 V N 1.031 121.015 119.914 0.117 0.000 2.709 397 V HA 0.812 4.936 4.120 0.007 0.000 0.308 397 V C -0.042 176.173 176.094 0.201 0.000 1.062 397 V CA -0.811 61.601 62.300 0.188 0.000 0.901 397 V CB 1.786 33.665 31.823 0.094 0.000 1.003 397 V HN 0.442 nan 8.190 nan 0.000 0.425 398 I N 1.714 122.448 120.570 0.274 0.000 2.957 398 I HA 0.864 5.038 4.170 0.007 0.000 0.310 398 I C 0.471 176.754 176.117 0.278 0.000 1.063 398 I CA -1.089 60.355 61.300 0.240 0.000 1.033 398 I CB 1.505 39.605 38.000 0.166 0.000 1.230 398 I HN 0.631 nan 8.210 nan 0.000 0.447 399 A N 1.826 124.756 122.820 0.183 0.000 2.488 399 A HA 0.583 4.907 4.320 0.007 0.000 0.249 399 A C 0.809 178.359 177.584 -0.057 0.000 1.083 399 A CA 0.487 52.502 52.037 -0.037 0.000 0.768 399 A CB -0.571 18.399 19.000 -0.050 0.000 1.017 399 A HN 1.019 nan 8.150 nan 0.000 0.496 400 G N 1.252 109.961 108.800 -0.152 0.000 3.199 400 G HA2 0.431 4.395 3.960 0.007 0.000 0.184 400 G HA3 0.431 4.395 3.960 0.007 0.000 0.184 400 G C -0.088 174.757 174.900 -0.092 0.000 1.974 400 G CA -0.114 44.945 45.100 -0.069 0.000 0.885 400 G HN 0.651 nan 8.290 nan 0.000 0.575 401 E N -0.014 120.133 120.200 -0.088 0.000 2.221 401 E HA 0.610 4.964 4.350 0.007 0.000 0.268 401 E C -0.919 175.666 176.600 -0.025 0.000 0.933 401 E CA -0.466 55.902 56.400 -0.054 0.000 0.809 401 E CB 1.877 31.553 29.700 -0.039 0.000 1.190 401 E HN 0.153 nan 8.360 nan 0.000 0.406 402 S N 1.347 117.071 115.700 0.040 0.000 2.501 402 S HA 0.550 5.024 4.470 0.007 0.000 0.301 402 S C -0.731 174.016 174.600 0.246 0.000 1.096 402 S CA -0.662 57.590 58.200 0.086 0.000 1.063 402 S CB 0.726 63.956 63.200 0.050 0.000 1.042 402 S HN 0.451 nan 8.310 nan 0.000 0.494 403 F N 3.383 123.315 119.950 -0.030 0.000 2.676 403 F HA 0.316 4.848 4.527 0.008 0.000 0.371 403 F C 0.252 176.015 175.800 -0.061 0.000 1.141 403 F CA -0.854 57.068 58.000 -0.129 0.000 1.133 403 F CB 0.292 39.162 39.000 -0.218 0.000 1.376 403 F HN 0.471 nan 8.300 nan 0.000 0.491 404 L N 2.999 124.200 121.223 -0.037 0.000 2.046 404 L HA -0.151 4.193 4.340 0.007 0.000 0.208 404 L C 2.520 179.209 176.870 -0.301 0.000 1.077 404 L CA 1.456 56.224 54.840 -0.121 0.000 0.747 404 L CB -0.481 41.563 42.059 -0.024 0.000 0.896 404 L HN 0.582 nan 8.230 nan 0.000 0.432 405 E N -0.116 119.772 120.200 -0.519 0.000 2.097 405 E HA -0.284 4.070 4.350 0.007 0.000 0.196 405 E C 1.068 177.340 176.600 -0.547 0.000 1.000 405 E CA 1.571 57.651 56.400 -0.533 0.000 0.804 405 E CB -0.042 29.311 29.700 -0.578 0.000 0.740 405 E HN 0.380 nan 8.360 nan 0.000 0.454 406 D N -0.047 119.845 120.400 -0.846 0.000 2.388 406 D HA 0.050 4.694 4.640 0.007 0.000 0.221 406 D C -0.353 175.841 176.300 -0.177 0.000 1.133 406 D CA -0.069 53.692 54.000 -0.399 0.000 0.831 406 D CB -0.332 40.308 40.800 -0.267 0.000 0.962 406 D HN 0.166 nan 8.370 nan 0.000 0.502 407 N N 0.530 119.122 118.700 -0.180 0.000 2.725 407 N HA -0.206 4.538 4.740 0.007 0.000 0.249 407 N C 0.072 175.573 175.510 -0.015 0.000 1.103 407 N CA 0.679 53.683 53.050 -0.076 0.000 0.707 407 N CB -1.546 36.908 38.487 -0.055 0.000 1.043 407 N HN 0.505 nan 8.380 nan 0.000 0.553 408 I N -2.404 118.178 120.570 0.020 0.000 2.562 408 I HA 0.617 4.791 4.170 0.007 0.000 0.301 408 I C -0.133 176.021 176.117 0.061 0.000 1.003 408 I CA -0.935 60.412 61.300 0.079 0.000 1.127 408 I CB 2.030 40.128 38.000 0.163 0.000 1.304 408 I HN -0.177 nan 8.210 nan 0.000 0.446 409 Q N 4.214 124.028 119.800 0.023 0.000 2.275 409 Q HA 0.438 4.782 4.340 0.007 0.000 0.266 409 Q C -1.042 174.864 176.000 -0.157 0.000 1.002 409 Q CA -0.419 55.330 55.803 -0.091 0.000 0.761 409 Q CB 1.849 30.521 28.738 -0.111 0.000 1.255 409 Q HN 0.927 nan 8.270 nan 0.000 0.446 410 T N 0.851 115.284 114.554 -0.202 0.000 2.929 410 T HA 0.740 5.094 4.350 0.007 0.000 0.284 410 T C -0.715 173.804 174.700 -0.301 0.000 1.014 410 T CA -0.332 61.705 62.100 -0.105 0.000 1.051 410 T CB 0.772 69.635 68.868 -0.008 0.000 1.028 410 T HN 0.440 nan 8.240 nan 0.000 0.485 411 Y N 0.232 120.614 120.300 0.136 0.000 2.457 411 Y HA 0.533 5.086 4.550 0.006 0.000 0.343 411 Y C 0.223 176.255 175.900 0.221 0.000 0.994 411 Y CA -0.982 57.224 58.100 0.176 0.000 1.031 411 Y CB 2.479 41.054 38.460 0.191 0.000 1.246 411 Y HN 0.964 nan 8.280 nan 0.000 0.449 412 S N 0.730 116.605 115.700 0.293 0.000 2.472 412 S HA 0.858 5.332 4.470 0.007 0.000 0.303 412 S C -0.148 174.498 174.600 0.076 0.000 1.099 412 S CA -0.817 57.439 58.200 0.094 0.000 1.077 412 S CB 1.676 64.845 63.200 -0.052 0.000 1.031 412 S HN 0.954 nan 8.310 nan 0.000 0.487 413 G N 1.269 110.033 108.800 -0.059 0.000 2.371 413 G HA2 0.624 4.588 3.960 0.007 0.000 0.326 413 G HA3 0.624 4.588 3.960 0.007 0.000 0.326 413 G C -1.487 173.229 174.900 -0.307 0.000 1.127 413 G CA -0.702 44.400 45.100 0.004 0.000 0.885 413 G HN 0.642 nan 8.290 nan 0.000 0.477 414 Y N -0.383 119.942 120.300 0.040 0.000 2.562 414 Y HA 0.369 4.922 4.550 0.007 0.000 0.343 414 Y C 0.662 176.554 175.900 -0.013 0.000 1.025 414 Y CA -0.861 57.240 58.100 0.003 0.000 1.082 414 Y CB 1.578 40.036 38.460 -0.003 0.000 1.264 414 Y HN 0.535 nan 8.280 nan 0.000 0.478 415 c N 2.712 121.381 118.600 0.114 0.000 2.596 415 c HA 0.247 4.821 4.570 0.007 0.000 0.414 415 c C 0.388 174.481 174.090 0.005 0.000 1.396 415 c CA -0.070 56.275 56.329 0.026 0.000 1.698 415 c CB -1.441 41.035 42.510 -0.055 0.000 2.572 415 c HN 0.604 nan 8.230 nan 0.000 0.604 416 M N 2.701 122.332 119.600 0.053 0.000 2.724 416 M HA 0.609 5.093 4.480 0.007 0.000 0.310 416 M C 0.131 176.540 176.300 0.182 0.000 1.217 416 M CA -0.253 55.091 55.300 0.073 0.000 0.894 416 M CB 1.360 34.000 32.600 0.067 0.000 1.719 416 M HN 0.716 nan 8.290 nan 0.000 0.479 417 A N 2.675 125.600 122.820 0.175 0.000 2.522 417 A HA 0.262 4.586 4.320 0.007 0.000 0.256 417 A C -0.128 177.526 177.584 0.117 0.000 1.086 417 A CA -0.139 52.028 52.037 0.216 0.000 0.763 417 A CB -0.772 18.301 19.000 0.121 0.000 1.024 417 A HN 0.809 nan 8.150 nan 0.000 0.502 418 N N 2.205 120.946 118.700 0.067 0.000 2.453 418 N HA 0.193 4.936 4.740 0.007 0.000 0.253 418 N C 0.298 175.811 175.510 0.006 0.000 1.252 418 N CA 0.887 53.946 53.050 0.015 0.000 0.917 418 N CB 0.218 38.677 38.487 -0.047 0.000 1.117 418 N HN 0.840 nan 8.380 nan 0.000 0.442 419 D N 0.000 120.405 120.400 0.008 0.000 6.856 419 D HA 0.000 4.644 4.640 0.007 0.000 0.175 419 D CA 0.000 54.003 54.000 0.006 0.000 0.868 419 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 419 D HN 0.000 nan 8.370 nan 0.000 0.683