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 1sxi_1_T DATA FIRST_RESID 60 DATA SEQUENCE TTTVGVIIPD ISNIFYAELA RGIEDIATXY KYNIILSNSD QNQDKELHLL DATA SEQUENCE NNXLGKQVDG IIFXSGNVTE EHVEELKKSP VPVVLAASIE STNQIPSVTI DATA SEQUENCE DYEQAAFDAV QSLIDSGHKN IAFVSGTLEE PINHAKKVKG YKRALTESGL DATA SEQUENCE PVRDSYIVEG DYTYDSGIEA VEKLLEEDEK PTAIFVGTDE XALGVIHGAQ DATA SEQUENCE DRGLNVPNDL EIIGFDNTRL STXVRPQLTS VVQPXYDIGA VAXRLLTKYX DATA SEQUENCE NKETVDSSIV QLPHRIEFRQ STK 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 60 T HA 0.000 nan 4.350 nan 0.000 0.228 60 T C 0.000 174.757 174.700 0.096 0.000 1.109 60 T CA 0.000 62.150 62.100 0.083 0.000 1.349 60 T CB 0.000 68.899 68.868 0.051 0.000 0.612 61 T N 3.233 117.854 114.554 0.111 0.000 2.923 61 T HA 0.310 4.660 4.350 0.001 0.000 0.320 61 T C 0.311 175.036 174.700 0.042 0.000 1.074 61 T CA 1.168 63.300 62.100 0.053 0.000 1.131 61 T CB 0.455 69.322 68.868 -0.001 0.000 1.058 61 T HN 0.547 nan 8.240 nan 0.000 0.535 62 T N 0.847 115.378 114.554 -0.038 0.000 2.900 62 T HA 0.643 4.994 4.350 0.001 0.000 0.295 62 T C -0.805 173.833 174.700 -0.104 0.000 1.044 62 T CA -0.713 61.367 62.100 -0.035 0.000 0.995 62 T CB 1.692 70.558 68.868 -0.004 0.000 1.072 62 T HN 1.032 nan 8.240 nan 0.000 0.473 63 V N 1.529 121.385 119.914 -0.096 0.000 2.789 63 V HA 0.889 5.009 4.120 0.001 0.000 0.311 63 V C 0.228 176.293 176.094 -0.048 0.000 1.073 63 V CA -0.102 62.134 62.300 -0.106 0.000 0.921 63 V CB 1.786 33.507 31.823 -0.171 0.000 1.009 63 V HN 1.407 nan 8.190 nan 0.000 0.426 64 G N 3.111 111.884 108.800 -0.045 0.000 2.412 64 G HA2 0.587 4.548 3.960 0.001 0.000 0.318 64 G HA3 0.587 4.548 3.960 0.001 0.000 0.318 64 G C -1.077 173.821 174.900 -0.003 0.000 1.146 64 G CA -0.318 44.767 45.100 -0.024 0.000 0.882 64 G HN 1.315 nan 8.290 nan 0.000 0.501 65 V N 3.744 123.668 119.914 0.017 0.000 2.447 65 V HA 0.472 4.592 4.120 0.001 0.000 0.292 65 V C -1.068 175.063 176.094 0.063 0.000 1.021 65 V CA -1.008 61.319 62.300 0.045 0.000 0.850 65 V CB 1.031 32.880 31.823 0.042 0.000 1.005 65 V HN 0.528 nan 8.190 nan 0.000 0.426 66 I N 8.187 128.824 120.570 0.113 0.000 2.315 66 I HA 0.477 4.648 4.170 0.001 0.000 0.291 66 I C 0.192 176.384 176.117 0.125 0.000 1.006 66 I CA -0.324 61.065 61.300 0.148 0.000 1.265 66 I CB 1.267 39.429 38.000 0.270 0.000 1.387 66 I HN 0.711 nan 8.210 nan 0.000 0.475 67 I N 5.005 125.600 120.570 0.041 0.000 2.603 67 I HA 0.529 4.699 4.170 0.001 0.000 0.300 67 I C -2.169 173.849 176.117 -0.164 0.000 1.017 67 I CA -2.145 59.113 61.300 -0.070 0.000 1.098 67 I CB 2.199 40.189 38.000 -0.016 0.000 1.279 67 I HN 0.150 nan 8.210 nan 0.000 0.437 68 P HA -0.148 nan 4.420 nan 0.000 0.214 68 P C -0.856 176.341 177.300 -0.172 0.000 1.163 68 P CA 1.652 64.513 63.100 -0.399 0.000 0.889 68 P CB -0.021 31.170 31.700 -0.849 0.000 0.790 69 D N -3.841 116.487 120.400 -0.120 0.000 2.722 69 D HA -0.006 4.635 4.640 0.001 0.000 0.231 69 D C -0.097 176.240 176.300 0.062 0.000 1.218 69 D CA -0.599 53.402 54.000 0.002 0.000 0.753 69 D CB 0.164 40.983 40.800 0.033 0.000 1.471 69 D HN -0.164 nan 8.370 nan 0.000 0.455 70 I N 1.328 121.934 120.570 0.059 0.000 3.111 70 I HA -0.071 4.100 4.170 0.001 0.000 0.272 70 I C 1.515 177.680 176.117 0.079 0.000 1.268 70 I CA 1.042 62.385 61.300 0.071 0.000 1.467 70 I CB -0.340 37.690 38.000 0.051 0.000 1.087 70 I HN 0.418 nan 8.210 nan 0.000 0.467 71 S N -0.058 115.692 115.700 0.082 0.000 2.383 71 S HA -0.135 4.336 4.470 0.001 0.000 0.227 71 S C 1.173 175.836 174.600 0.106 0.000 1.026 71 S CA 0.480 58.729 58.200 0.083 0.000 0.981 71 S CB -0.814 62.435 63.200 0.081 0.000 0.818 71 S HN 0.630 nan 8.310 nan 0.000 0.472 72 N N 1.419 120.207 118.700 0.147 0.000 2.406 72 N HA 0.068 4.809 4.740 0.001 0.000 0.265 72 N C 1.076 176.682 175.510 0.160 0.000 1.203 72 N CA -0.298 52.861 53.050 0.180 0.000 0.945 72 N CB 0.296 38.972 38.487 0.315 0.000 1.165 72 N HN 0.133 nan 8.380 nan 0.000 0.485 73 I N 5.188 125.827 120.570 0.115 0.000 2.236 73 I HA -0.253 3.918 4.170 0.001 0.000 0.249 73 I C 1.298 177.463 176.117 0.079 0.000 1.102 73 I CA 1.667 63.019 61.300 0.085 0.000 1.365 73 I CB -0.427 37.617 38.000 0.073 0.000 1.051 73 I HN 0.641 nan 8.210 nan 0.000 0.420 74 F N 0.193 120.099 119.950 -0.075 0.000 2.113 74 F HA -0.207 4.321 4.527 0.001 0.000 0.297 74 F C 2.057 177.759 175.800 -0.163 0.000 1.103 74 F CA 1.710 59.612 58.000 -0.163 0.000 1.248 74 F CB -0.640 38.175 39.000 -0.308 0.000 0.999 74 F HN 0.106 nan 8.300 nan 0.000 0.475 75 Y N 0.429 120.838 120.300 0.182 0.000 2.242 75 Y HA -0.053 4.498 4.550 0.001 0.000 0.291 75 Y C 2.594 178.472 175.900 -0.036 0.000 1.137 75 Y CA 0.969 59.106 58.100 0.062 0.000 1.181 75 Y CB -1.404 37.119 38.460 0.104 0.000 0.989 75 Y HN 0.175 nan 8.280 nan 0.000 0.527 76 A N 0.248 123.153 122.820 0.142 0.000 1.859 76 A HA -0.259 4.061 4.320 0.001 0.000 0.217 76 A C 2.157 179.739 177.584 -0.003 0.000 1.198 76 A CA 2.082 54.160 52.037 0.068 0.000 0.629 76 A CB -0.829 18.209 19.000 0.063 0.000 0.830 76 A HN 0.492 nan 8.150 nan 0.000 0.446 77 E N -0.675 119.487 120.200 -0.063 0.000 2.021 77 E HA -0.232 4.118 4.350 0.001 0.000 0.200 77 E C 2.087 178.609 176.600 -0.131 0.000 1.015 77 E CA 1.360 57.698 56.400 -0.103 0.000 0.824 77 E CB -0.387 29.220 29.700 -0.155 0.000 0.762 77 E HN 0.573 nan 8.360 nan 0.000 0.454 78 L N 0.664 121.730 121.223 -0.261 0.000 1.997 78 L HA -0.290 4.050 4.340 0.001 0.000 0.216 78 L C 2.443 179.268 176.870 -0.076 0.000 1.074 78 L CA 1.758 56.466 54.840 -0.220 0.000 0.763 78 L CB -0.337 41.514 42.059 -0.347 0.000 0.890 78 L HN 0.153 nan 8.230 nan 0.000 0.434 79 A N -0.562 122.246 122.820 -0.019 0.000 2.024 79 A HA -0.254 4.067 4.320 0.001 0.000 0.220 79 A C 2.358 179.950 177.584 0.012 0.000 1.164 79 A CA 1.679 53.728 52.037 0.020 0.000 0.643 79 A CB -0.636 18.395 19.000 0.051 0.000 0.806 79 A HN 0.467 nan 8.150 nan 0.000 0.451 80 R N -0.075 120.426 120.500 0.002 0.000 2.064 80 R HA -0.101 4.240 4.340 0.001 0.000 0.228 80 R C 2.377 178.689 176.300 0.021 0.000 1.144 80 R CA 2.059 58.167 56.100 0.013 0.000 0.932 80 R CB -1.545 28.759 30.300 0.007 0.000 0.833 80 R HN 0.392 nan 8.270 nan 0.000 0.429 81 G N 2.052 110.862 108.800 0.015 0.000 2.556 81 G HA2 -0.268 3.692 3.960 0.001 0.000 0.220 81 G HA3 -0.268 3.692 3.960 0.001 0.000 0.220 81 G C 1.749 176.658 174.900 0.015 0.000 1.156 81 G CA 1.306 46.432 45.100 0.043 0.000 0.766 81 G HN 0.428 nan 8.290 nan 0.000 0.583 82 I N 1.089 121.651 120.570 -0.014 0.000 2.530 82 I HA -0.146 4.025 4.170 0.001 0.000 0.257 82 I C 2.642 178.774 176.117 0.025 0.000 1.179 82 I CA 1.458 62.750 61.300 -0.014 0.000 1.440 82 I CB -0.173 37.823 38.000 -0.007 0.000 1.087 82 I HN 0.328 nan 8.210 nan 0.000 0.440 83 E N 1.174 121.396 120.200 0.038 0.000 2.276 83 E HA -0.169 4.181 4.350 0.001 0.000 0.193 83 E C 1.211 177.850 176.600 0.065 0.000 0.983 83 E CA 1.007 57.439 56.400 0.053 0.000 0.861 83 E CB 0.032 29.759 29.700 0.045 0.000 0.817 83 E HN 0.357 nan 8.360 nan 0.000 0.485 84 D N 0.444 120.887 120.400 0.072 0.000 2.224 84 D HA -0.018 4.622 4.640 0.001 0.000 0.205 84 D C 1.703 178.072 176.300 0.115 0.000 0.965 84 D CA 0.396 54.450 54.000 0.089 0.000 0.852 84 D CB 0.123 40.988 40.800 0.107 0.000 0.947 84 D HN 0.185 nan 8.370 nan 0.000 0.494 85 I N 0.324 120.963 120.570 0.114 0.000 2.716 85 I HA -0.012 4.158 4.170 0.001 0.000 0.259 85 I C 2.109 178.324 176.117 0.162 0.000 1.172 85 I CA 0.395 61.778 61.300 0.138 0.000 1.478 85 I CB -0.775 37.251 38.000 0.043 0.000 1.104 85 I HN -0.104 nan 8.210 nan 0.000 0.439 86 A N 0.677 123.572 122.820 0.125 0.000 1.845 86 A HA -0.165 4.156 4.320 0.001 0.000 0.215 86 A C 1.750 179.394 177.584 0.099 0.000 1.195 86 A CA 1.817 53.941 52.037 0.145 0.000 0.616 86 A CB -1.316 17.761 19.000 0.128 0.000 0.832 86 A HN 0.516 nan 8.150 nan 0.000 0.443 90 K N -1.386 118.879 120.400 -0.225 0.000 3.547 90 K HA -0.215 4.105 4.320 0.001 0.000 0.309 90 K C -0.570 176.011 176.600 -0.031 0.000 1.324 90 K CA 1.059 57.267 56.287 -0.131 0.000 0.988 90 K CB -2.045 30.377 32.500 -0.130 0.000 1.261 90 K HN 0.343 nan 8.250 nan 0.000 0.444 91 Y N 1.171 121.532 120.300 0.101 0.000 2.330 91 Y HA 0.179 4.729 4.550 0.001 0.000 0.341 91 Y C 1.207 177.134 175.900 0.044 0.000 1.278 91 Y CA -0.619 57.522 58.100 0.067 0.000 1.453 91 Y CB 0.296 38.792 38.460 0.060 0.000 1.342 91 Y HN -0.011 nan 8.280 nan 0.000 0.590 92 N N 1.221 120.059 118.700 0.229 0.000 2.421 92 N HA 0.470 5.211 4.740 0.001 0.000 0.285 92 N C -1.288 174.274 175.510 0.086 0.000 1.027 92 N CA -0.549 52.570 53.050 0.116 0.000 0.918 92 N CB 1.370 39.903 38.487 0.078 0.000 1.152 92 N HN 0.518 nan 8.380 nan 0.000 0.485 93 I N 3.334 123.944 120.570 0.067 0.000 2.439 93 I HA 0.398 4.568 4.170 0.001 0.000 0.283 93 I C -1.315 174.821 176.117 0.032 0.000 1.023 93 I CA -0.684 60.644 61.300 0.048 0.000 1.100 93 I CB 0.650 38.685 38.000 0.059 0.000 1.238 93 I HN 0.531 nan 8.210 nan 0.000 0.445 94 I N 8.418 129.000 120.570 0.019 0.000 2.310 94 I HA 0.209 4.379 4.170 0.001 0.000 0.287 94 I C -0.088 176.038 176.117 0.015 0.000 1.073 94 I CA -0.404 60.904 61.300 0.013 0.000 1.216 94 I CB 0.894 38.895 38.000 0.001 0.000 1.415 94 I HN 0.447 nan 8.210 nan 0.000 0.480 95 L N 6.127 127.364 121.223 0.022 0.000 2.418 95 L HA 0.551 4.891 4.340 0.001 0.000 0.265 95 L C 0.197 177.081 176.870 0.024 0.000 1.143 95 L CA 0.572 55.428 54.840 0.027 0.000 0.809 95 L CB 1.523 43.600 42.059 0.031 0.000 1.124 95 L HN 0.745 nan 8.230 nan 0.000 0.456 96 S N 3.251 118.968 115.700 0.029 0.000 2.552 96 S HA 0.407 4.878 4.470 0.001 0.000 0.272 96 S C -0.805 173.816 174.600 0.035 0.000 1.150 96 S CA -0.971 57.246 58.200 0.028 0.000 0.849 96 S CB 1.545 64.758 63.200 0.021 0.000 1.113 96 S HN 0.722 nan 8.310 nan 0.000 0.458 97 N N -0.087 118.634 118.700 0.034 0.000 2.405 97 N HA 0.566 5.307 4.740 0.001 0.000 0.269 97 N C -0.102 175.434 175.510 0.044 0.000 1.249 97 N CA -0.334 52.736 53.050 0.033 0.000 0.974 97 N CB 1.694 40.200 38.487 0.031 0.000 1.204 97 N HN 0.678 nan 8.380 nan 0.000 0.565 98 S N -0.796 114.927 115.700 0.037 0.000 2.760 98 S HA 0.097 4.568 4.470 0.001 0.000 0.263 98 S C -0.668 173.955 174.600 0.038 0.000 1.007 98 S CA -0.363 57.869 58.200 0.054 0.000 1.358 98 S CB 0.481 63.724 63.200 0.073 0.000 1.228 98 S HN 0.669 nan 8.310 nan 0.000 0.684 99 D N 1.959 122.374 120.400 0.024 0.000 3.059 99 D HA -0.235 4.405 4.640 0.001 0.000 0.222 99 D C 0.193 176.505 176.300 0.021 0.000 1.185 99 D CA 1.459 55.473 54.000 0.024 0.000 0.904 99 D CB -0.846 39.971 40.800 0.028 0.000 1.122 99 D HN 0.618 nan 8.370 nan 0.000 0.410 100 Q N -1.828 117.977 119.800 0.008 0.000 2.493 100 Q HA -0.268 4.072 4.340 0.001 0.000 0.260 100 Q C 0.218 176.233 176.000 0.025 0.000 0.905 100 Q CA 1.322 57.127 55.803 0.002 0.000 1.140 100 Q CB -2.149 26.599 28.738 0.016 0.000 1.435 100 Q HN 0.840 nan 8.270 nan 0.000 0.581 101 N N -0.453 118.271 118.700 0.039 0.000 2.508 101 N HA 0.185 4.926 4.740 0.001 0.000 0.285 101 N C 1.292 176.847 175.510 0.075 0.000 1.144 101 N CA 0.094 53.171 53.050 0.045 0.000 0.978 101 N CB 0.859 39.366 38.487 0.033 0.000 1.180 101 N HN 0.144 nan 8.380 nan 0.000 0.484 102 Q N 1.632 121.477 119.800 0.076 0.000 2.002 102 Q HA -0.266 4.075 4.340 0.001 0.000 0.204 102 Q C 0.389 176.455 176.000 0.110 0.000 0.988 102 Q CA 1.381 57.255 55.803 0.118 0.000 0.843 102 Q CB -0.512 28.279 28.738 0.088 0.000 0.908 102 Q HN 0.688 nan 8.270 nan 0.000 0.420 103 D N 1.685 122.120 120.400 0.058 0.000 2.212 103 D HA -0.167 4.474 4.640 0.001 0.000 0.197 103 D C 1.923 178.272 176.300 0.081 0.000 1.004 103 D CA 1.736 55.758 54.000 0.037 0.000 0.864 103 D CB -0.212 40.584 40.800 -0.006 0.000 1.027 103 D HN 0.276 nan 8.370 nan 0.000 0.455 104 K N 0.640 121.088 120.400 0.080 0.000 2.127 104 K HA -0.253 4.068 4.320 0.001 0.000 0.212 104 K C 2.046 178.745 176.600 0.166 0.000 1.050 104 K CA 1.249 57.618 56.287 0.137 0.000 0.929 104 K CB -0.300 32.260 32.500 0.100 0.000 0.715 104 K HN 0.298 nan 8.250 nan 0.000 0.457 105 E N 0.660 120.969 120.200 0.183 0.000 2.233 105 E HA -0.203 4.148 4.350 0.001 0.000 0.199 105 E C 1.806 178.580 176.600 0.290 0.000 1.004 105 E CA 0.987 57.566 56.400 0.298 0.000 0.819 105 E CB 0.071 30.010 29.700 0.399 0.000 0.738 105 E HN 0.321 nan 8.360 nan 0.000 0.478 106 L N -1.298 120.010 121.223 0.141 0.000 2.609 106 L HA 0.037 4.378 4.340 0.001 0.000 0.230 106 L C 2.216 179.090 176.870 0.007 0.000 1.064 106 L CA 0.338 55.174 54.840 -0.006 0.000 0.873 106 L CB -0.076 41.889 42.059 -0.156 0.000 1.139 106 L HN 0.119 nan 8.230 nan 0.000 0.490 107 H N 0.543 119.595 119.070 -0.030 0.000 2.290 107 H HA -0.190 4.366 4.556 0.001 0.000 0.298 107 H C 1.779 177.088 175.328 -0.033 0.000 1.087 107 H CA 2.427 58.457 56.048 -0.030 0.000 1.291 107 H CB -0.109 29.645 29.762 -0.013 0.000 1.369 107 H HN 0.228 nan 8.280 nan 0.000 0.492 108 L N -0.086 121.111 121.223 -0.043 0.000 2.551 108 L HA -0.027 4.313 4.340 0.001 0.000 0.228 108 L C 1.956 178.752 176.870 -0.125 0.000 1.153 108 L CA 0.556 55.331 54.840 -0.107 0.000 0.851 108 L CB -0.390 41.671 42.059 0.004 0.000 0.959 108 L HN 0.313 nan 8.230 nan 0.000 0.451 109 L N -1.034 120.108 121.223 -0.136 0.000 2.509 109 L HA 0.072 4.413 4.340 0.001 0.000 0.222 109 L C 1.842 178.603 176.870 -0.182 0.000 1.123 109 L CA 0.977 55.690 54.840 -0.211 0.000 0.856 109 L CB -0.443 41.431 42.059 -0.308 0.000 0.985 109 L HN 0.318 nan 8.230 nan 0.000 0.456 110 N N -1.344 117.254 118.700 -0.170 0.000 2.463 110 N HA 0.041 4.781 4.740 0.001 0.000 0.183 110 N C 0.310 175.717 175.510 -0.172 0.000 1.064 110 N CA 0.025 52.983 53.050 -0.154 0.000 0.879 110 N CB 0.386 38.797 38.487 -0.127 0.000 1.148 110 N HN 0.428 nan 8.380 nan 0.000 0.451 114 G N -0.668 108.096 108.800 -0.060 0.000 2.958 114 G HA2 0.090 4.051 3.960 0.001 0.000 0.225 114 G HA3 0.090 4.051 3.960 0.001 0.000 0.225 114 G C 1.050 175.926 174.900 -0.040 0.000 1.036 114 G CA -0.005 45.066 45.100 -0.048 0.000 0.880 114 G HN 0.123 nan 8.290 nan 0.000 0.557 115 K N 0.669 121.043 120.400 -0.043 0.000 2.372 115 K HA 0.210 4.531 4.320 0.001 0.000 0.200 115 K C -0.091 176.492 176.600 -0.028 0.000 1.022 115 K CA -0.192 56.076 56.287 -0.032 0.000 1.125 115 K CB 0.443 32.923 32.500 -0.034 0.000 0.855 115 K HN 0.182 nan 8.250 nan 0.000 0.524 116 Q N 0.646 120.427 119.800 -0.032 0.000 2.422 116 Q HA -0.128 4.212 4.340 0.001 0.000 0.313 116 Q C -0.981 175.000 176.000 -0.032 0.000 1.308 116 Q CA 0.468 56.254 55.803 -0.029 0.000 0.841 116 Q CB -1.046 27.681 28.738 -0.019 0.000 0.948 116 Q HN 0.254 nan 8.270 nan 0.000 0.307 117 V N -0.586 119.303 119.914 -0.042 0.000 2.851 117 V HA 0.430 4.551 4.120 0.001 0.000 0.307 117 V C -0.125 175.933 176.094 -0.059 0.000 1.129 117 V CA -0.602 61.667 62.300 -0.052 0.000 0.932 117 V CB 2.237 34.026 31.823 -0.056 0.000 1.024 117 V HN 0.468 nan 8.190 nan 0.000 0.426 118 D N 2.740 123.097 120.400 -0.072 0.000 2.346 118 D HA 0.457 5.097 4.640 0.001 0.000 0.206 118 D C 0.868 177.123 176.300 -0.076 0.000 1.001 118 D CA 1.395 55.352 54.000 -0.072 0.000 0.871 118 D CB 0.690 41.440 40.800 -0.083 0.000 0.943 118 D HN 1.072 nan 8.370 nan 0.000 0.518 119 G N -0.340 108.408 108.800 -0.087 0.000 2.684 119 G HA2 0.672 4.632 3.960 0.001 0.000 0.290 119 G HA3 0.672 4.632 3.960 0.001 0.000 0.290 119 G C -1.614 173.247 174.900 -0.065 0.000 1.425 119 G CA -0.765 44.293 45.100 -0.071 0.000 0.822 119 G HN 0.028 nan 8.290 nan 0.000 0.482 120 I N -0.082 120.461 120.570 -0.045 0.000 2.686 120 I HA 0.434 4.605 4.170 0.001 0.000 0.295 120 I C -0.851 175.278 176.117 0.019 0.000 1.114 120 I CA -0.755 60.525 61.300 -0.034 0.000 1.038 120 I CB 2.810 40.761 38.000 -0.082 0.000 1.238 120 I HN 0.222 nan 8.210 nan 0.000 0.420 121 I N 5.282 125.882 120.570 0.051 0.000 2.371 121 I HA 0.318 4.488 4.170 0.001 0.000 0.282 121 I C -0.344 175.891 176.117 0.198 0.000 1.031 121 I CA -0.257 61.103 61.300 0.099 0.000 1.180 121 I CB 0.806 38.844 38.000 0.063 0.000 1.336 121 I HN 0.471 nan 8.210 nan 0.000 0.467 125 G N 0.880 109.509 108.800 -0.285 0.000 3.062 125 G HA2 0.349 4.309 3.960 0.001 0.000 0.228 125 G HA3 0.349 4.309 3.960 0.001 0.000 0.228 125 G C -0.108 174.709 174.900 -0.138 0.000 1.094 125 G CA 0.217 45.240 45.100 -0.128 0.000 0.782 125 G HN 0.851 nan 8.290 nan 0.000 0.541 126 N N -0.224 118.353 118.700 -0.207 0.000 3.127 126 N HA 0.125 4.866 4.740 0.001 0.000 0.239 126 N C -1.559 173.801 175.510 -0.251 0.000 1.200 126 N CA -0.387 52.564 53.050 -0.165 0.000 0.924 126 N CB 1.327 39.770 38.487 -0.073 0.000 1.583 126 N HN -0.155 nan 8.380 nan 0.000 0.645 127 V N 3.403 123.177 119.914 -0.233 0.000 2.284 127 V HA 0.310 4.431 4.120 0.001 0.000 0.260 127 V C 0.525 176.609 176.094 -0.016 0.000 1.084 127 V CA -0.307 61.841 62.300 -0.254 0.000 0.894 127 V CB 0.075 31.803 31.823 -0.158 0.000 1.119 127 V HN 0.720 nan 8.190 nan 0.000 0.484 128 T N 3.419 118.060 114.554 0.146 0.000 2.855 128 T HA -0.006 4.345 4.350 0.001 0.000 0.322 128 T C 1.438 176.250 174.700 0.186 0.000 1.088 128 T CA -0.153 62.071 62.100 0.207 0.000 1.104 128 T CB 0.564 69.594 68.868 0.269 0.000 0.996 128 T HN 0.846 nan 8.240 nan 0.000 0.549 129 E N 0.939 121.206 120.200 0.112 0.000 2.515 129 E HA -0.177 4.174 4.350 0.001 0.000 0.201 129 E C 1.281 177.930 176.600 0.081 0.000 1.071 129 E CA 0.873 57.323 56.400 0.083 0.000 0.880 129 E CB -0.025 29.706 29.700 0.053 0.000 0.828 129 E HN 0.712 nan 8.360 nan 0.000 0.540 130 E N 0.621 120.879 120.200 0.097 0.000 2.060 130 E HA -0.077 4.273 4.350 0.001 0.000 0.189 130 E C 1.698 178.315 176.600 0.029 0.000 0.974 130 E CA 1.062 57.480 56.400 0.032 0.000 0.808 130 E CB -0.235 29.455 29.700 -0.018 0.000 0.768 130 E HN 0.436 nan 8.360 nan 0.000 0.453 131 H N -0.499 118.609 119.070 0.064 0.000 2.353 131 H HA -0.149 4.408 4.556 0.001 0.000 0.298 131 H C 2.124 177.488 175.328 0.059 0.000 1.103 131 H CA 2.169 58.271 56.048 0.089 0.000 1.293 131 H CB -0.511 29.370 29.762 0.199 0.000 1.372 131 H HN 0.208 nan 8.280 nan 0.000 0.501 132 V N -0.990 119.036 119.914 0.188 0.000 2.307 132 V HA -0.210 3.911 4.120 0.001 0.000 0.245 132 V C 2.033 178.159 176.094 0.053 0.000 1.045 132 V CA 2.216 64.579 62.300 0.105 0.000 1.024 132 V CB -0.617 31.256 31.823 0.083 0.000 0.651 132 V HN 0.438 nan 8.190 nan 0.000 0.449 133 E N 0.427 120.651 120.200 0.041 0.000 2.150 133 E HA -0.209 4.142 4.350 0.001 0.000 0.193 133 E C 2.138 178.737 176.600 -0.001 0.000 0.985 133 E CA 1.529 57.938 56.400 0.015 0.000 0.814 133 E CB -0.068 29.639 29.700 0.012 0.000 0.752 133 E HN 0.810 nan 8.360 nan 0.000 0.466 134 E N -0.384 119.811 120.200 -0.007 0.000 2.474 134 E HA -0.042 4.309 4.350 0.001 0.000 0.194 134 E C 1.421 177.999 176.600 -0.038 0.000 1.041 134 E CA -0.042 56.339 56.400 -0.032 0.000 0.874 134 E CB 0.439 30.104 29.700 -0.058 0.000 0.914 134 E HN 0.186 nan 8.360 nan 0.000 0.498 135 L N 0.585 121.799 121.223 -0.016 0.000 2.556 135 L HA 0.120 4.461 4.340 0.001 0.000 0.226 135 L C 1.712 178.564 176.870 -0.031 0.000 1.089 135 L CA 0.947 55.769 54.840 -0.030 0.000 0.864 135 L CB 0.320 42.381 42.059 0.004 0.000 1.067 135 L HN -0.209 nan 8.230 nan 0.000 0.477 136 K N -0.388 120.002 120.400 -0.017 0.000 2.487 136 K HA 0.018 4.339 4.320 0.001 0.000 0.192 136 K C 0.844 177.425 176.600 -0.033 0.000 1.027 136 K CA 0.415 56.687 56.287 -0.025 0.000 1.054 136 K CB 0.243 32.736 32.500 -0.012 0.000 0.824 136 K HN 0.267 nan 8.250 nan 0.000 0.510 137 K N -0.483 119.896 120.400 -0.035 0.000 2.402 137 K HA 0.085 4.405 4.320 0.001 0.000 0.204 137 K C 0.424 176.997 176.600 -0.046 0.000 1.056 137 K CA -0.180 56.085 56.287 -0.036 0.000 1.069 137 K CB 1.096 33.577 32.500 -0.032 0.000 0.888 137 K HN -0.098 nan 8.250 nan 0.000 0.546 138 S N 1.635 117.302 115.700 -0.055 0.000 2.580 138 S HA 0.071 4.541 4.470 0.001 0.000 0.266 138 S C -1.584 172.979 174.600 -0.062 0.000 1.354 138 S CA -0.978 57.183 58.200 -0.066 0.000 1.008 138 S CB 0.598 63.749 63.200 -0.082 0.000 0.898 138 S HN -0.055 nan 8.310 nan 0.000 0.555 139 P HA 0.134 nan 4.420 nan 0.000 0.218 139 P C -0.196 177.070 177.300 -0.056 0.000 1.151 139 P CA 0.224 63.292 63.100 -0.053 0.000 0.850 139 P CB -0.163 31.508 31.700 -0.050 0.000 0.801 140 V N -3.841 116.034 119.914 -0.064 0.000 2.716 140 V HA 0.555 4.676 4.120 0.001 0.000 0.304 140 V C -2.691 173.358 176.094 -0.075 0.000 1.053 140 V CA -2.863 59.398 62.300 -0.064 0.000 0.984 140 V CB 0.406 32.189 31.823 -0.066 0.000 1.021 140 V HN -0.179 nan 8.190 nan 0.000 0.467 141 P HA 0.362 nan 4.420 nan 0.000 0.271 141 P C -0.824 176.439 177.300 -0.061 0.000 1.220 141 P CA 0.050 63.093 63.100 -0.095 0.000 0.768 141 P CB 0.961 32.646 31.700 -0.024 0.000 0.848 142 V N 4.942 124.809 119.914 -0.078 0.000 2.495 142 V HA 0.420 4.540 4.120 0.001 0.000 0.298 142 V C -0.144 175.972 176.094 0.036 0.000 1.031 142 V CA -0.676 61.612 62.300 -0.020 0.000 0.871 142 V CB 2.284 34.086 31.823 -0.034 0.000 0.988 142 V HN 0.278 nan 8.190 nan 0.000 0.432 143 V N 6.858 126.825 119.914 0.089 0.000 2.540 143 V HA 0.565 4.686 4.120 0.001 0.000 0.302 143 V C -0.516 175.659 176.094 0.135 0.000 1.035 143 V CA -0.503 61.872 62.300 0.124 0.000 0.873 143 V CB 1.819 33.723 31.823 0.136 0.000 0.992 143 V HN 0.756 nan 8.190 nan 0.000 0.428 144 L N 6.497 127.799 121.223 0.132 0.000 2.290 144 L HA 0.698 5.039 4.340 0.001 0.000 0.284 144 L C 0.434 177.368 176.870 0.107 0.000 1.078 144 L CA -0.120 54.795 54.840 0.124 0.000 0.815 144 L CB 1.418 43.532 42.059 0.092 0.000 1.162 144 L HN 0.772 nan 8.230 nan 0.000 0.435 145 A N 3.653 126.538 122.820 0.109 0.000 2.291 145 A HA 0.665 4.986 4.320 0.001 0.000 0.311 145 A C 0.706 178.390 177.584 0.167 0.000 1.224 145 A CA 0.126 52.231 52.037 0.114 0.000 0.821 145 A CB 1.106 20.161 19.000 0.092 0.000 1.172 145 A HN 1.154 nan 8.150 nan 0.000 0.494 146 A N 1.937 124.875 122.820 0.197 0.000 2.860 146 A HA -0.046 4.275 4.320 0.001 0.000 0.267 146 A C 0.432 178.184 177.584 0.280 0.000 1.421 146 A CA 1.236 53.456 52.037 0.305 0.000 0.831 146 A CB -2.235 17.005 19.000 0.400 0.000 1.041 146 A HN 1.618 nan 8.150 nan 0.000 0.623 147 S N -1.160 114.634 115.700 0.158 0.000 2.536 147 S HA 0.735 5.206 4.470 0.001 0.000 0.271 147 S C -0.174 174.415 174.600 -0.018 0.000 1.134 147 S CA -0.118 58.094 58.200 0.020 0.000 0.897 147 S CB 1.819 64.984 63.200 -0.059 0.000 1.094 147 S HN 1.330 nan 8.310 nan 0.000 0.473 148 I N 0.036 120.546 120.570 -0.101 0.000 2.648 148 I HA 0.892 5.062 4.170 0.001 0.000 0.304 148 I C -0.658 175.413 176.117 -0.077 0.000 1.009 148 I CA -0.908 60.349 61.300 -0.070 0.000 1.114 148 I CB 1.819 39.759 38.000 -0.099 0.000 1.293 148 I HN 0.653 nan 8.210 nan 0.000 0.449 149 E N 2.309 122.492 120.200 -0.028 0.000 2.279 149 E HA 0.283 4.633 4.350 0.001 0.000 0.252 149 E C 0.447 177.051 176.600 0.007 0.000 0.894 149 E CA -0.519 55.875 56.400 -0.010 0.000 0.785 149 E CB 1.788 31.500 29.700 0.019 0.000 1.237 149 E HN 0.729 nan 8.360 nan 0.000 0.418 150 S N 2.741 118.444 115.700 0.005 0.000 2.399 150 S HA -0.385 4.086 4.470 0.001 0.000 0.235 150 S C 1.599 176.214 174.600 0.025 0.000 1.063 150 S CA 2.240 60.450 58.200 0.017 0.000 1.070 150 S CB -1.455 61.763 63.200 0.029 0.000 0.904 150 S HN 0.665 nan 8.310 nan 0.000 0.456 151 T N 1.238 115.809 114.554 0.028 0.000 2.622 151 T HA -0.082 4.268 4.350 0.001 0.000 0.266 151 T C 0.979 175.696 174.700 0.029 0.000 1.047 151 T CA 1.222 63.340 62.100 0.029 0.000 1.159 151 T CB -0.686 68.200 68.868 0.030 0.000 0.863 151 T HN 0.530 nan 8.240 nan 0.000 0.422 152 N N 0.026 118.745 118.700 0.032 0.000 3.069 152 N HA -0.133 4.607 4.740 0.001 0.000 0.246 152 N C 0.518 176.047 175.510 0.031 0.000 1.121 152 N CA 0.700 53.771 53.050 0.035 0.000 0.772 152 N CB -1.176 37.332 38.487 0.035 0.000 1.108 152 N HN 0.598 nan 8.380 nan 0.000 0.548 153 Q N 0.465 120.281 119.800 0.027 0.000 2.263 153 Q HA 0.332 4.673 4.340 0.001 0.000 0.196 153 Q C 0.968 176.973 176.000 0.008 0.000 0.965 153 Q CA 0.311 56.123 55.803 0.015 0.000 0.851 153 Q CB 0.598 29.344 28.738 0.014 0.000 0.948 153 Q HN 0.551 nan 8.270 nan 0.000 0.516 154 I N 2.823 123.405 120.570 0.020 0.000 2.396 154 I HA 0.266 4.437 4.170 0.001 0.000 0.289 154 I C -2.312 173.831 176.117 0.043 0.000 1.056 154 I CA -2.500 58.812 61.300 0.019 0.000 1.365 154 I CB 1.026 39.055 38.000 0.049 0.000 1.407 154 I HN 0.099 nan 8.210 nan 0.000 0.509 155 P HA 0.011 nan 4.420 nan 0.000 0.266 155 P C -1.354 176.010 177.300 0.108 0.000 1.186 155 P CA 0.241 63.403 63.100 0.103 0.000 0.767 155 P CB 0.540 32.351 31.700 0.184 0.000 0.820 156 S N 0.730 116.494 115.700 0.106 0.000 2.550 156 S HA 0.609 5.080 4.470 0.001 0.000 0.270 156 S C -1.264 173.392 174.600 0.094 0.000 1.145 156 S CA -0.847 57.412 58.200 0.099 0.000 0.852 156 S CB 1.515 64.768 63.200 0.088 0.000 1.119 156 S HN 0.310 nan 8.310 nan 0.000 0.465 157 V N 2.358 122.328 119.914 0.092 0.000 2.577 157 V HA 0.917 5.037 4.120 0.001 0.000 0.303 157 V C -0.412 175.743 176.094 0.102 0.000 1.042 157 V CA 0.887 63.234 62.300 0.080 0.000 0.872 157 V CB 1.128 32.982 31.823 0.052 0.000 0.998 157 V HN 1.669 nan 8.190 nan 0.000 0.423 158 T N 4.355 118.974 114.554 0.107 0.000 2.649 158 T HA 0.550 4.900 4.350 0.001 0.000 0.305 158 T C -0.388 174.348 174.700 0.060 0.000 1.409 158 T CA -0.218 61.958 62.100 0.127 0.000 1.021 158 T CB 0.900 69.929 68.868 0.269 0.000 1.726 158 T HN 1.185 nan 8.240 nan 0.000 0.475 159 I N -1.319 119.215 120.570 -0.059 0.000 3.062 159 I HA 0.662 4.832 4.170 0.001 0.000 0.316 159 I C -0.384 175.681 176.117 -0.086 0.000 1.041 159 I CA -0.818 60.418 61.300 -0.106 0.000 1.069 159 I CB 1.114 38.980 38.000 -0.225 0.000 1.300 159 I HN 0.577 nan 8.210 nan 0.000 0.518 160 D N 1.529 121.916 120.400 -0.021 0.000 2.688 160 D HA 0.079 4.719 4.640 0.001 0.000 0.228 160 D C 0.916 177.191 176.300 -0.041 0.000 1.116 160 D CA 0.007 54.026 54.000 0.032 0.000 1.023 160 D CB -0.380 40.482 40.800 0.103 0.000 1.100 160 D HN 0.566 nan 8.370 nan 0.000 0.487 161 Y N 0.532 120.827 120.300 -0.008 0.000 2.133 161 Y HA -0.254 4.296 4.550 0.001 0.000 0.279 161 Y C 2.366 178.270 175.900 0.007 0.000 1.209 161 Y CA 1.488 59.596 58.100 0.012 0.000 1.152 161 Y CB -0.022 38.416 38.460 -0.036 0.000 0.961 161 Y HN 0.328 nan 8.280 nan 0.000 0.512 162 E N -0.028 120.271 120.200 0.165 0.000 2.150 162 E HA -0.196 4.155 4.350 0.001 0.000 0.193 162 E C 1.953 178.613 176.600 0.100 0.000 0.985 162 E CA 0.880 57.349 56.400 0.115 0.000 0.814 162 E CB 0.042 29.788 29.700 0.077 0.000 0.752 162 E HN 0.485 nan 8.360 nan 0.000 0.466 163 Q N -0.147 119.681 119.800 0.048 0.000 2.137 163 Q HA 0.009 4.349 4.340 0.001 0.000 0.198 163 Q C 2.018 178.078 176.000 0.100 0.000 0.960 163 Q CA 1.087 56.934 55.803 0.073 0.000 0.847 163 Q CB -0.239 28.572 28.738 0.120 0.000 0.915 163 Q HN 0.283 nan 8.270 nan 0.000 0.448 164 A N 1.028 123.728 122.820 -0.200 0.000 1.883 164 A HA -0.173 4.147 4.320 0.001 0.000 0.217 164 A C 2.298 179.968 177.584 0.143 0.000 1.186 164 A CA 2.215 54.128 52.037 -0.205 0.000 0.624 164 A CB -0.830 17.984 19.000 -0.310 0.000 0.822 164 A HN 0.380 nan 8.150 nan 0.000 0.444 165 A N -1.453 121.536 122.820 0.282 0.000 1.940 165 A HA -0.048 4.272 4.320 0.001 0.000 0.219 165 A C 2.057 179.631 177.584 -0.017 0.000 1.176 165 A CA 1.702 53.884 52.037 0.242 0.000 0.631 165 A CB -0.667 18.515 19.000 0.303 0.000 0.814 165 A HN 0.730 nan 8.150 nan 0.000 0.446 166 F N 1.160 121.081 119.950 -0.048 0.000 2.074 166 F HA -0.131 4.396 4.527 0.001 0.000 0.293 166 F C 1.856 177.601 175.800 -0.092 0.000 1.116 166 F CA 2.006 59.965 58.000 -0.068 0.000 1.212 166 F CB -0.292 38.701 39.000 -0.013 0.000 0.998 166 F HN 0.212 nan 8.300 nan 0.000 0.471 167 D N 0.942 121.500 120.400 0.263 0.000 2.149 167 D HA -0.252 4.389 4.640 0.001 0.000 0.194 167 D C 2.316 178.562 176.300 -0.089 0.000 1.001 167 D CA 1.614 55.692 54.000 0.130 0.000 0.849 167 D CB -0.879 40.055 40.800 0.223 0.000 0.939 167 D HN 0.421 nan 8.370 nan 0.000 0.449 168 A N 0.902 123.603 122.820 -0.198 0.000 1.829 168 A HA -0.182 4.139 4.320 0.001 0.000 0.216 168 A C 2.550 179.874 177.584 -0.432 0.000 1.207 168 A CA 2.837 54.649 52.037 -0.375 0.000 0.622 168 A CB -1.237 17.322 19.000 -0.735 0.000 0.846 168 A HN 0.214 nan 8.150 nan 0.000 0.447 169 V N -2.325 117.207 119.914 -0.637 0.000 2.546 169 V HA -0.288 3.832 4.120 0.001 0.000 0.254 169 V C 2.159 178.051 176.094 -0.337 0.000 1.076 169 V CA 2.521 64.564 62.300 -0.429 0.000 1.087 169 V CB -1.020 30.607 31.823 -0.327 0.000 0.674 169 V HN 0.604 nan 8.190 nan 0.000 0.470 170 Q N 0.964 120.507 119.800 -0.428 0.000 2.230 170 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 170 Q C 2.525 178.412 176.000 -0.189 0.000 0.963 170 Q CA 1.780 57.334 55.803 -0.416 0.000 0.866 170 Q CB -0.012 28.329 28.738 -0.662 0.000 0.931 170 Q HN 0.928 nan 8.270 nan 0.000 0.452 171 S N -0.426 115.204 115.700 -0.115 0.000 2.406 171 S HA -0.046 4.424 4.470 0.001 0.000 0.228 171 S C 1.972 176.578 174.600 0.010 0.000 1.020 171 S CA 0.488 58.687 58.200 -0.002 0.000 0.965 171 S CB -0.299 62.980 63.200 0.132 0.000 0.798 171 S HN 0.367 nan 8.310 nan 0.000 0.488 172 L N 0.592 121.801 121.223 -0.022 0.000 2.240 172 L HA 0.063 4.403 4.340 0.001 0.000 0.211 172 L C 2.404 179.337 176.870 0.105 0.000 1.106 172 L CA 0.407 55.262 54.840 0.025 0.000 0.793 172 L CB -0.451 41.520 42.059 -0.146 0.000 0.927 172 L HN 0.289 nan 8.230 nan 0.000 0.446 173 I N 0.033 120.602 120.570 -0.002 0.000 2.202 173 I HA -0.248 3.922 4.170 0.001 0.000 0.242 173 I C 2.102 178.226 176.117 0.011 0.000 1.091 173 I CA 1.409 62.710 61.300 0.002 0.000 1.368 173 I CB -1.035 36.913 38.000 -0.086 0.000 1.058 173 I HN 0.253 nan 8.210 nan 0.000 0.410 174 D N 0.885 121.278 120.400 -0.012 0.000 2.182 174 D HA -0.124 4.517 4.640 0.001 0.000 0.201 174 D C 2.136 178.435 176.300 -0.002 0.000 0.986 174 D CA 1.106 55.097 54.000 -0.014 0.000 0.847 174 D CB -0.020 40.766 40.800 -0.024 0.000 0.942 174 D HN 0.200 nan 8.370 nan 0.000 0.467 175 S N -1.028 114.696 115.700 0.041 0.000 2.607 175 S HA 0.199 4.670 4.470 0.001 0.000 0.224 175 S C 1.578 176.152 174.600 -0.043 0.000 0.969 175 S CA 0.670 58.890 58.200 0.033 0.000 0.927 175 S CB 0.500 63.793 63.200 0.155 0.000 0.772 175 S HN 0.468 nan 8.310 nan 0.000 0.533 176 G N 1.233 110.017 108.800 -0.026 0.000 2.144 176 G HA2 -0.184 3.777 3.960 0.001 0.000 0.218 176 G HA3 -0.184 3.777 3.960 0.001 0.000 0.218 176 G C -0.155 174.687 174.900 -0.097 0.000 0.988 176 G CA -0.476 44.580 45.100 -0.073 0.000 0.659 176 G HN 0.544 nan 8.290 nan 0.000 0.522 177 H N -0.185 118.882 119.070 -0.005 0.000 2.562 177 H HA 0.474 5.031 4.556 0.001 0.000 0.352 177 H C 0.986 176.322 175.328 0.013 0.000 1.125 177 H CA 0.491 56.545 56.048 0.011 0.000 1.379 177 H CB 1.854 31.625 29.762 0.016 0.000 1.464 177 H HN 0.136 nan 8.280 nan 0.000 0.563 178 K N 1.003 121.501 120.400 0.162 0.000 2.424 178 K HA 0.084 4.404 4.320 0.001 0.000 0.200 178 K C -0.029 176.663 176.600 0.153 0.000 1.279 178 K CA 0.207 56.559 56.287 0.109 0.000 0.918 178 K CB 0.421 32.964 32.500 0.071 0.000 1.287 178 K HN 0.375 nan 8.250 nan 0.000 0.502 179 N N 1.827 120.651 118.700 0.208 0.000 2.719 179 N HA 0.162 4.902 4.740 0.001 0.000 0.243 179 N C -1.184 174.485 175.510 0.264 0.000 1.104 179 N CA 0.016 53.252 53.050 0.310 0.000 0.981 179 N CB 0.353 39.028 38.487 0.313 0.000 1.290 179 N HN 0.034 nan 8.380 nan 0.000 0.513 180 I N 0.887 121.626 120.570 0.281 0.000 2.339 180 I HA 0.538 4.708 4.170 0.001 0.000 0.290 180 I C 0.740 177.048 176.117 0.319 0.000 0.994 180 I CA -1.214 60.215 61.300 0.215 0.000 1.191 180 I CB 0.471 38.597 38.000 0.211 0.000 1.343 180 I HN 0.210 nan 8.210 nan 0.000 0.458 181 A N 6.844 129.691 122.820 0.045 0.000 2.239 181 A HA 0.819 5.140 4.320 0.001 0.000 0.303 181 A C -0.982 176.689 177.584 0.144 0.000 1.114 181 A CA -0.496 51.535 52.037 -0.011 0.000 0.871 181 A CB 1.356 20.172 19.000 -0.307 0.000 1.201 181 A HN 0.728 nan 8.150 nan 0.000 0.506 182 F N 0.146 119.947 119.950 -0.249 0.000 2.607 182 F HA 0.526 5.054 4.527 0.001 0.000 0.322 182 F C -1.589 174.017 175.800 -0.322 0.000 1.176 182 F CA -0.838 56.908 58.000 -0.423 0.000 0.977 182 F CB 1.567 39.920 39.000 -1.077 0.000 1.242 182 F HN 0.347 nan 8.300 nan 0.000 0.465 183 V N 5.483 125.201 119.914 -0.326 0.000 2.347 183 V HA 0.420 4.540 4.120 0.001 0.000 0.280 183 V C -0.167 175.458 176.094 -0.781 0.000 1.021 183 V CA -0.259 61.735 62.300 -0.511 0.000 0.847 183 V CB 1.198 32.867 31.823 -0.258 0.000 0.990 183 V HN 0.778 nan 8.190 nan 0.000 0.444 184 S N 3.593 118.680 115.700 -1.023 0.000 2.726 184 S HA 0.867 5.338 4.470 0.001 0.000 0.308 184 S C 0.402 174.712 174.600 -0.483 0.000 1.115 184 S CA 0.145 57.838 58.200 -0.845 0.000 0.965 184 S CB 1.832 64.349 63.200 -1.138 0.000 1.145 184 S HN 0.889 nan 8.310 nan 0.000 0.532 185 G N 0.120 108.698 108.800 -0.370 0.000 2.510 185 G HA2 0.397 4.358 3.960 0.001 0.000 0.280 185 G HA3 0.397 4.358 3.960 0.001 0.000 0.280 185 G C -0.642 173.952 174.900 -0.510 0.000 1.386 185 G CA -0.493 44.227 45.100 -0.632 0.000 1.047 185 G HN 0.745 nan 8.290 nan 0.000 0.527 186 T N 1.323 115.520 114.554 -0.596 0.000 2.666 186 T HA -0.032 4.318 4.350 0.001 0.000 0.265 186 T C 1.712 176.314 174.700 -0.163 0.000 1.009 186 T CA 0.181 62.101 62.100 -0.301 0.000 1.238 186 T CB 0.158 68.898 68.868 -0.213 0.000 0.969 186 T HN 0.311 nan 8.240 nan 0.000 0.515 187 L N 2.464 123.612 121.223 -0.125 0.000 2.353 187 L HA -0.092 4.248 4.340 0.001 0.000 0.220 187 L C 2.394 179.320 176.870 0.093 0.000 1.133 187 L CA 0.894 55.717 54.840 -0.030 0.000 0.798 187 L CB -0.235 41.804 42.059 -0.033 0.000 0.922 187 L HN 0.558 nan 8.230 nan 0.000 0.445 188 E N 0.322 120.549 120.200 0.045 0.000 2.268 188 E HA -0.095 4.255 4.350 0.001 0.000 0.195 188 E C 0.341 177.033 176.600 0.153 0.000 0.995 188 E CA 0.512 56.971 56.400 0.097 0.000 0.836 188 E CB -0.245 29.469 29.700 0.023 0.000 0.763 188 E HN 0.569 nan 8.360 nan 0.000 0.491 189 E N 2.030 122.253 120.200 0.038 0.000 2.257 189 E HA 0.047 4.397 4.350 0.001 0.000 0.278 189 E C -1.823 174.609 176.600 -0.281 0.000 1.049 189 E CA -1.726 54.642 56.400 -0.054 0.000 0.876 189 E CB 0.840 30.510 29.700 -0.049 0.000 1.035 189 E HN -0.125 nan 8.360 nan 0.000 0.419 190 P HA -0.293 nan 4.420 nan 0.000 0.219 190 P C 1.395 178.297 177.300 -0.664 0.000 1.161 190 P CA 1.049 63.705 63.100 -0.740 0.000 0.909 190 P CB 0.072 31.626 31.700 -0.244 0.000 0.793 191 I N -0.956 119.355 120.570 -0.431 0.000 2.381 191 I HA -0.302 3.869 4.170 0.001 0.000 0.255 191 I C 1.292 177.201 176.117 -0.346 0.000 1.140 191 I CA 2.130 63.163 61.300 -0.445 0.000 1.404 191 I CB -0.645 37.061 38.000 -0.490 0.000 1.075 191 I HN 0.063 nan 8.210 nan 0.000 0.433 192 N N -0.862 117.664 118.700 -0.291 0.000 2.420 192 N HA -0.104 4.636 4.740 0.001 0.000 0.185 192 N C 1.833 177.310 175.510 -0.056 0.000 1.033 192 N CA 0.725 53.697 53.050 -0.130 0.000 0.879 192 N CB -0.246 38.190 38.487 -0.085 0.000 1.071 192 N HN 0.531 nan 8.380 nan 0.000 0.437 193 H N 0.056 119.128 119.070 0.003 0.000 2.495 193 H HA 0.223 4.779 4.556 0.001 0.000 0.287 193 H C 1.536 176.883 175.328 0.032 0.000 1.033 193 H CA 1.119 57.184 56.048 0.027 0.000 1.307 193 H CB 0.148 29.913 29.762 0.004 0.000 1.401 193 H HN 0.174 nan 8.280 nan 0.000 0.555 194 A N 1.197 123.938 122.820 -0.133 0.000 1.942 194 A HA 0.078 4.399 4.320 0.001 0.000 0.209 194 A C 2.076 179.663 177.584 0.005 0.000 1.214 194 A CA 0.223 52.283 52.037 0.039 0.000 0.686 194 A CB 0.302 19.273 19.000 -0.048 0.000 0.871 194 A HN 0.104 nan 8.150 nan 0.000 0.460 195 K N 0.151 120.511 120.400 -0.067 0.000 2.214 195 K HA 0.226 4.546 4.320 0.001 0.000 0.210 195 K C 1.768 178.395 176.600 0.045 0.000 1.036 195 K CA 0.878 57.161 56.287 -0.006 0.000 0.958 195 K CB -0.735 31.740 32.500 -0.040 0.000 0.973 195 K HN 0.307 nan 8.250 nan 0.000 0.466 196 K N 1.008 121.412 120.400 0.006 0.000 1.969 196 K HA -0.086 4.235 4.320 0.001 0.000 0.216 196 K C 2.129 178.772 176.600 0.072 0.000 1.048 196 K CA 1.582 57.889 56.287 0.032 0.000 0.948 196 K CB -0.571 31.914 32.500 -0.025 0.000 0.726 196 K HN -0.170 nan 8.250 nan 0.000 0.442 197 V N 1.801 121.827 119.914 0.186 0.000 2.277 197 V HA -0.343 3.778 4.120 0.001 0.000 0.253 197 V C 2.228 178.477 176.094 0.258 0.000 1.067 197 V CA 1.977 64.464 62.300 0.312 0.000 1.047 197 V CB -0.471 31.577 31.823 0.375 0.000 0.649 197 V HN 0.301 nan 8.190 nan 0.000 0.447 198 K N 0.520 121.033 120.400 0.189 0.000 2.044 198 K HA -0.137 4.184 4.320 0.001 0.000 0.210 198 K C 2.112 178.811 176.600 0.166 0.000 1.049 198 K CA 1.653 58.036 56.287 0.161 0.000 0.927 198 K CB -1.193 31.379 32.500 0.119 0.000 0.713 198 K HN 0.532 nan 8.250 nan 0.000 0.443 199 G N -0.800 108.103 108.800 0.172 0.000 2.408 199 G HA2 -0.294 3.667 3.960 0.001 0.000 0.217 199 G HA3 -0.294 3.667 3.960 0.001 0.000 0.217 199 G C 1.560 176.589 174.900 0.215 0.000 1.150 199 G CA 0.976 46.212 45.100 0.228 0.000 0.776 199 G HN 0.453 nan 8.290 nan 0.000 0.542 200 Y N 1.369 121.669 120.300 -0.001 0.000 2.145 200 Y HA -0.064 4.487 4.550 0.001 0.000 0.286 200 Y C 2.764 178.669 175.900 0.009 0.000 1.145 200 Y CA 2.212 60.265 58.100 -0.079 0.000 1.148 200 Y CB -0.083 38.238 38.460 -0.231 0.000 0.981 200 Y HN 0.097 nan 8.280 nan 0.000 0.507 201 K N 0.025 120.425 120.400 -0.000 0.000 2.148 201 K HA -0.174 4.146 4.320 0.001 0.000 0.204 201 K C 2.314 178.898 176.600 -0.027 0.000 1.050 201 K CA 1.329 57.566 56.287 -0.083 0.000 0.942 201 K CB -0.198 32.364 32.500 0.103 0.000 0.724 201 K HN 0.288 nan 8.250 nan 0.000 0.446 202 R N 0.844 121.398 120.500 0.091 0.000 2.096 202 R HA -0.111 4.230 4.340 0.001 0.000 0.235 202 R C 2.145 178.572 176.300 0.212 0.000 1.127 202 R CA 1.295 57.497 56.100 0.171 0.000 0.968 202 R CB -0.130 30.314 30.300 0.241 0.000 0.861 202 R HN 0.176 nan 8.270 nan 0.000 0.440 203 A N 0.885 123.758 122.820 0.089 0.000 1.855 203 A HA -0.131 4.189 4.320 0.001 0.000 0.215 203 A C 2.116 179.588 177.584 -0.187 0.000 1.191 203 A CA 1.259 53.147 52.037 -0.248 0.000 0.613 203 A CB -0.643 17.998 19.000 -0.598 0.000 0.829 203 A HN 0.307 nan 8.150 nan 0.000 0.442 204 L N -0.027 121.054 121.223 -0.238 0.000 1.990 204 L HA -0.232 4.108 4.340 0.001 0.000 0.213 204 L C 3.074 179.889 176.870 -0.091 0.000 1.072 204 L CA 2.236 56.962 54.840 -0.190 0.000 0.755 204 L CB -1.072 40.825 42.059 -0.270 0.000 0.889 204 L HN 0.656 nan 8.230 nan 0.000 0.432 205 T N -3.611 110.908 114.554 -0.058 0.000 2.821 205 T HA -0.221 4.129 4.350 0.001 0.000 0.267 205 T C 1.678 176.386 174.700 0.014 0.000 1.046 205 T CA 1.146 63.238 62.100 -0.014 0.000 1.139 205 T CB -0.393 68.477 68.868 0.004 0.000 0.871 205 T HN 0.319 nan 8.240 nan 0.000 0.454 206 E N 0.837 121.066 120.200 0.049 0.000 2.401 206 E HA -0.026 4.325 4.350 0.001 0.000 0.199 206 E C 0.934 177.561 176.600 0.045 0.000 1.023 206 E CA 0.594 57.043 56.400 0.081 0.000 0.859 206 E CB 0.001 29.820 29.700 0.199 0.000 0.780 206 E HN 0.510 nan 8.360 nan 0.000 0.523 207 S N -1.411 114.293 115.700 0.006 0.000 2.730 207 S HA 0.235 4.706 4.470 0.001 0.000 0.244 207 S C 0.691 175.284 174.600 -0.011 0.000 1.022 207 S CA 0.287 58.482 58.200 -0.008 0.000 1.014 207 S CB 1.536 64.714 63.200 -0.036 0.000 0.963 207 S HN 0.419 nan 8.310 nan 0.000 0.540 208 G N 1.849 110.644 108.800 -0.009 0.000 2.153 208 G HA2 -0.238 3.722 3.960 0.001 0.000 0.252 208 G HA3 -0.238 3.722 3.960 0.001 0.000 0.252 208 G C -0.032 174.859 174.900 -0.015 0.000 0.994 208 G CA -0.003 45.092 45.100 -0.009 0.000 0.698 208 G HN 0.476 nan 8.290 nan 0.000 0.521 209 L N 1.843 123.050 121.223 -0.026 0.000 2.350 209 L HA 0.414 4.754 4.340 0.001 0.000 0.275 209 L C -1.156 175.695 176.870 -0.032 0.000 1.099 209 L CA -2.029 52.795 54.840 -0.026 0.000 0.808 209 L CB 1.056 43.095 42.059 -0.034 0.000 1.149 209 L HN 0.003 nan 8.230 nan 0.000 0.442 210 P HA 0.079 nan 4.420 nan 0.000 0.271 210 P C -0.897 176.380 177.300 -0.038 0.000 1.216 210 P CA -0.181 62.898 63.100 -0.035 0.000 0.776 210 P CB 1.357 33.028 31.700 -0.047 0.000 0.881 211 V N 5.220 125.118 119.914 -0.026 0.000 2.435 211 V HA 0.535 4.655 4.120 0.001 0.000 0.290 211 V C 0.535 176.636 176.094 0.011 0.000 1.030 211 V CA -0.355 61.951 62.300 0.009 0.000 0.881 211 V CB 1.271 33.108 31.823 0.024 0.000 0.983 211 V HN 0.738 nan 8.190 nan 0.000 0.445 212 R N 2.848 123.371 120.500 0.038 0.000 2.668 212 R HA 0.393 4.734 4.340 0.001 0.000 0.272 212 R C -0.209 176.150 176.300 0.098 0.000 1.019 212 R CA -0.661 55.443 56.100 0.006 0.000 0.894 212 R CB 1.204 31.424 30.300 -0.134 0.000 1.228 212 R HN 0.686 nan 8.270 nan 0.000 0.460 213 D N 0.540 120.987 120.400 0.080 0.000 2.289 213 D HA -0.130 4.510 4.640 0.001 0.000 0.207 213 D C 1.103 177.470 176.300 0.112 0.000 0.966 213 D CA 0.979 55.042 54.000 0.104 0.000 0.868 213 D CB 0.226 41.064 40.800 0.063 0.000 0.943 213 D HN 0.595 nan 8.370 nan 0.000 0.514 214 S N -0.622 115.134 115.700 0.094 0.000 2.420 214 S HA -0.255 4.216 4.470 0.001 0.000 0.237 214 S C 1.407 176.183 174.600 0.294 0.000 1.023 214 S CA 0.566 58.846 58.200 0.133 0.000 0.991 214 S CB -0.815 62.442 63.200 0.095 0.000 0.792 214 S HN 0.290 nan 8.310 nan 0.000 0.488 215 Y N 1.295 121.633 120.300 0.063 0.000 2.511 215 Y HA 0.486 5.036 4.550 0.001 0.000 0.279 215 Y C 0.618 176.550 175.900 0.055 0.000 1.157 215 Y CA -1.471 56.680 58.100 0.086 0.000 1.300 215 Y CB -0.061 38.498 38.460 0.166 0.000 1.052 215 Y HN 0.294 nan 8.280 nan 0.000 0.529 216 I N 0.820 121.486 120.570 0.161 0.000 2.371 216 I HA 0.275 4.446 4.170 0.001 0.000 0.282 216 I C -0.643 175.405 176.117 -0.115 0.000 1.031 216 I CA -0.491 60.800 61.300 -0.015 0.000 1.180 216 I CB 0.871 38.902 38.000 0.052 0.000 1.336 216 I HN -0.375 nan 8.210 nan 0.000 0.467 217 V N 5.638 125.425 119.914 -0.211 0.000 2.975 217 V HA 0.440 4.561 4.120 0.001 0.000 0.318 217 V C 0.097 176.003 176.094 -0.313 0.000 1.077 217 V CA -0.635 61.541 62.300 -0.207 0.000 1.000 217 V CB 2.342 34.068 31.823 -0.163 0.000 1.066 217 V HN 0.634 nan 8.190 nan 0.000 0.452 218 E N 0.000 120.051 120.200 -0.249 0.000 2.299 218 E HA 0.733 5.083 4.350 0.001 0.000 0.265 218 E C -0.402 176.052 176.600 -0.244 0.000 0.911 218 E CA -0.523 55.708 56.400 -0.281 0.000 0.789 218 E CB 2.426 31.985 29.700 -0.234 0.000 1.246 218 E HN 0.898 nan 8.360 nan 0.000 0.427 219 G N 0.370 109.001 108.800 -0.281 0.000 2.695 219 G HA2 0.281 4.241 3.960 0.001 0.000 0.290 219 G HA3 0.281 4.241 3.960 0.001 0.000 0.290 219 G C -0.961 173.751 174.900 -0.312 0.000 1.410 219 G CA -0.716 44.243 45.100 -0.235 0.000 0.844 219 G HN 0.586 nan 8.290 nan 0.000 0.478 220 D N -1.570 118.695 120.400 -0.224 0.000 2.460 220 D HA 0.100 4.740 4.640 0.001 0.000 0.229 220 D C 0.326 176.557 176.300 -0.116 0.000 1.170 220 D CA -0.774 53.078 54.000 -0.245 0.000 0.827 220 D CB -0.665 40.071 40.800 -0.106 0.000 0.973 220 D HN 0.667 nan 8.370 nan 0.000 0.496 221 Y N -0.898 119.375 120.300 -0.046 0.000 4.786 221 Y HA -0.288 4.262 4.550 0.001 0.000 0.243 221 Y C 0.129 176.040 175.900 0.018 0.000 1.027 221 Y CA 0.530 58.617 58.100 -0.022 0.000 2.052 221 Y CB -2.214 36.247 38.460 0.001 0.000 1.578 221 Y HN 0.330 nan 8.280 nan 0.000 0.655 222 T N -3.151 111.487 114.554 0.141 0.000 2.792 222 T HA 0.334 4.685 4.350 0.001 0.000 0.280 222 T C 0.451 175.228 174.700 0.129 0.000 0.990 222 T CA -0.254 61.928 62.100 0.137 0.000 0.960 222 T CB 1.503 70.432 68.868 0.101 0.000 0.939 222 T HN 0.239 nan 8.240 nan 0.000 0.439 223 Y N 3.100 123.431 120.300 0.051 0.000 2.205 223 Y HA -0.372 4.178 4.550 0.001 0.000 0.277 223 Y C 1.772 177.692 175.900 0.032 0.000 1.251 223 Y CA 2.562 60.691 58.100 0.050 0.000 1.154 223 Y CB -0.328 38.164 38.460 0.053 0.000 0.949 223 Y HN 0.796 nan 8.280 nan 0.000 0.524 224 D N -0.686 119.723 120.400 0.016 0.000 2.084 224 D HA -0.164 4.476 4.640 0.001 0.000 0.196 224 D C 2.411 178.632 176.300 -0.131 0.000 0.985 224 D CA 1.989 55.938 54.000 -0.085 0.000 0.826 224 D CB -0.345 40.474 40.800 0.031 0.000 0.978 224 D HN 0.563 nan 8.370 nan 0.000 0.456 225 S N -0.055 115.595 115.700 -0.083 0.000 2.419 225 S HA -0.104 4.366 4.470 0.001 0.000 0.235 225 S C 2.174 176.695 174.600 -0.131 0.000 1.019 225 S CA 1.272 59.413 58.200 -0.099 0.000 0.982 225 S CB -0.799 62.344 63.200 -0.094 0.000 0.789 225 S HN 0.263 nan 8.310 nan 0.000 0.490 226 G N 1.803 110.510 108.800 -0.154 0.000 2.408 226 G HA2 -0.015 3.946 3.960 0.001 0.000 0.217 226 G HA3 -0.015 3.946 3.960 0.001 0.000 0.217 226 G C 1.363 176.150 174.900 -0.188 0.000 1.150 226 G CA 0.823 45.822 45.100 -0.168 0.000 0.776 226 G HN 0.568 nan 8.290 nan 0.000 0.542 227 I N 0.574 120.998 120.570 -0.244 0.000 2.233 227 I HA -0.090 4.080 4.170 0.001 0.000 0.243 227 I C 2.720 178.764 176.117 -0.121 0.000 1.093 227 I CA 0.896 62.082 61.300 -0.190 0.000 1.380 227 I CB -0.156 37.717 38.000 -0.211 0.000 1.067 227 I HN 0.148 nan 8.210 nan 0.000 0.413 228 E N 1.383 121.516 120.200 -0.113 0.000 2.058 228 E HA -0.264 4.086 4.350 0.001 0.000 0.194 228 E C 2.342 178.890 176.600 -0.088 0.000 0.997 228 E CA 1.569 57.918 56.400 -0.085 0.000 0.801 228 E CB -0.521 29.132 29.700 -0.079 0.000 0.746 228 E HN 0.506 nan 8.360 nan 0.000 0.450 229 A N 1.417 124.173 122.820 -0.108 0.000 1.927 229 A HA -0.199 4.121 4.320 0.001 0.000 0.220 229 A C 2.617 180.143 177.584 -0.098 0.000 1.185 229 A CA 2.124 54.092 52.037 -0.115 0.000 0.639 229 A CB -0.726 18.187 19.000 -0.144 0.000 0.820 229 A HN 0.165 nan 8.150 nan 0.000 0.451 230 V N -0.413 119.447 119.914 -0.090 0.000 2.535 230 V HA -0.111 4.009 4.120 0.001 0.000 0.246 230 V C 2.297 178.358 176.094 -0.054 0.000 1.045 230 V CA 1.424 63.680 62.300 -0.073 0.000 1.058 230 V CB -0.706 31.078 31.823 -0.064 0.000 0.689 230 V HN 0.484 nan 8.190 nan 0.000 0.461 231 E N 0.958 121.127 120.200 -0.052 0.000 2.171 231 E HA -0.296 4.055 4.350 0.001 0.000 0.197 231 E C 2.142 178.724 176.600 -0.029 0.000 0.997 231 E CA 1.768 58.147 56.400 -0.036 0.000 0.810 231 E CB -0.093 29.584 29.700 -0.037 0.000 0.738 231 E HN 0.600 nan 8.360 nan 0.000 0.467 232 K N 1.156 121.534 120.400 -0.037 0.000 2.044 232 K HA -0.025 4.296 4.320 0.001 0.000 0.204 232 K C 2.172 178.763 176.600 -0.016 0.000 1.049 232 K CA 0.767 57.038 56.287 -0.026 0.000 0.945 232 K CB -0.477 32.001 32.500 -0.037 0.000 0.724 232 K HN 0.036 nan 8.250 nan 0.000 0.440 233 L N 0.801 122.001 121.223 -0.037 0.000 2.191 233 L HA -0.086 4.255 4.340 0.001 0.000 0.212 233 L C 2.162 179.014 176.870 -0.029 0.000 1.103 233 L CA 0.894 55.706 54.840 -0.047 0.000 0.769 233 L CB -0.317 41.673 42.059 -0.115 0.000 0.908 233 L HN 0.206 nan 8.230 nan 0.000 0.438 234 L N -1.009 120.200 121.223 -0.024 0.000 2.313 234 L HA -0.086 4.254 4.340 0.001 0.000 0.214 234 L C 2.199 179.077 176.870 0.012 0.000 1.119 234 L CA 0.478 55.313 54.840 -0.008 0.000 0.809 234 L CB -0.327 41.725 42.059 -0.010 0.000 0.933 234 L HN 0.214 nan 8.230 nan 0.000 0.449 235 E N 0.066 120.274 120.200 0.014 0.000 2.481 235 E HA -0.029 4.321 4.350 0.001 0.000 0.195 235 E C 0.507 177.131 176.600 0.040 0.000 1.047 235 E CA 0.121 56.534 56.400 0.022 0.000 0.867 235 E CB 0.061 29.769 29.700 0.013 0.000 0.858 235 E HN 0.285 nan 8.360 nan 0.000 0.513 236 E N 1.395 121.632 120.200 0.062 0.000 2.436 236 E HA -0.092 4.258 4.350 0.001 0.000 0.262 236 E C 0.913 177.571 176.600 0.095 0.000 1.063 236 E CA 0.117 56.580 56.400 0.104 0.000 0.944 236 E CB 0.516 30.337 29.700 0.200 0.000 0.950 236 E HN -0.137 nan 8.360 nan 0.000 0.444 237 D N 2.469 122.920 120.400 0.084 0.000 2.106 237 D HA -0.202 4.438 4.640 0.001 0.000 0.191 237 D C -0.240 176.109 176.300 0.081 0.000 0.997 237 D CA 1.252 55.290 54.000 0.063 0.000 0.834 237 D CB 0.313 41.139 40.800 0.043 0.000 0.956 237 D HN 0.517 nan 8.370 nan 0.000 0.448 238 E N 0.647 120.921 120.200 0.123 0.000 2.121 238 E HA 0.122 4.472 4.350 0.001 0.000 0.255 238 E C -0.640 176.095 176.600 0.225 0.000 0.906 238 E CA -0.479 56.011 56.400 0.150 0.000 0.745 238 E CB 0.644 30.426 29.700 0.137 0.000 1.155 238 E HN 0.045 nan 8.360 nan 0.000 0.424 239 K N 3.967 124.448 120.400 0.134 0.000 2.489 239 K HA 0.090 4.410 4.320 0.001 0.000 0.278 239 K C -2.308 174.342 176.600 0.083 0.000 1.000 239 K CA -1.090 55.248 56.287 0.085 0.000 1.012 239 K CB 0.017 32.546 32.500 0.049 0.000 0.903 239 K HN 0.255 nan 8.250 nan 0.000 0.485 240 P HA 0.047 nan 4.420 nan 0.000 0.276 240 P C 0.420 177.728 177.300 0.014 0.000 1.244 240 P CA -0.381 62.671 63.100 -0.079 0.000 0.801 240 P CB 0.798 32.248 31.700 -0.417 0.000 1.006 241 T N -2.504 112.106 114.554 0.093 0.000 3.069 241 T HA 0.580 4.931 4.350 0.001 0.000 0.252 241 T C 0.293 175.065 174.700 0.120 0.000 1.053 241 T CA -0.136 62.061 62.100 0.162 0.000 0.964 241 T CB -0.126 68.903 68.868 0.268 0.000 1.005 241 T HN 0.488 nan 8.240 nan 0.000 0.532 242 A N 0.855 123.657 122.820 -0.029 0.000 2.540 242 A HA 0.718 5.039 4.320 0.001 0.000 0.297 242 A C -1.346 176.196 177.584 -0.069 0.000 1.056 242 A CA -0.907 51.027 52.037 -0.173 0.000 0.700 242 A CB 1.127 19.770 19.000 -0.596 0.000 1.280 242 A HN 0.411 nan 8.150 nan 0.000 0.398 243 I N 1.848 122.406 120.570 -0.020 0.000 2.509 243 I HA 0.473 4.643 4.170 0.001 0.000 0.293 243 I C -1.226 174.991 176.117 0.167 0.000 1.020 243 I CA -0.569 60.756 61.300 0.041 0.000 1.088 243 I CB 2.045 40.040 38.000 -0.009 0.000 1.267 243 I HN 0.679 nan 8.210 nan 0.000 0.430 244 F N 7.538 127.523 119.950 0.058 0.000 2.426 244 F HA 0.639 5.166 4.527 0.001 0.000 0.348 244 F C -0.765 175.165 175.800 0.216 0.000 1.124 244 F CA -0.819 57.236 58.000 0.092 0.000 1.008 244 F CB 1.052 40.076 39.000 0.041 0.000 1.139 244 F HN 0.040 nan 8.300 nan 0.000 0.452 245 V N 5.003 124.815 119.914 -0.170 0.000 2.850 245 V HA 0.560 4.680 4.120 0.001 0.000 0.315 245 V C 0.834 176.659 176.094 -0.447 0.000 1.064 245 V CA -0.231 61.931 62.300 -0.230 0.000 0.979 245 V CB 1.466 33.249 31.823 -0.067 0.000 1.039 245 V HN 0.895 nan 8.190 nan 0.000 0.452 246 G N 0.554 109.211 108.800 -0.238 0.000 3.233 246 G HA2 0.390 4.351 3.960 0.001 0.000 0.234 246 G HA3 0.390 4.351 3.960 0.001 0.000 0.234 246 G C 0.393 175.256 174.900 -0.061 0.000 1.137 246 G CA 0.773 45.743 45.100 -0.217 0.000 0.763 246 G HN 0.858 nan 8.290 nan 0.000 0.549 247 T N -2.641 111.919 114.554 0.010 0.000 3.041 247 T HA 0.313 4.664 4.350 0.001 0.000 0.321 247 T C -0.186 174.552 174.700 0.064 0.000 1.184 247 T CA -0.460 61.657 62.100 0.028 0.000 1.050 247 T CB 1.998 70.875 68.868 0.016 0.000 1.159 247 T HN -0.180 nan 8.240 nan 0.000 0.469 248 D N 1.615 122.061 120.400 0.078 0.000 2.123 248 D HA -0.017 4.623 4.640 0.001 0.000 0.196 248 D C 0.985 177.348 176.300 0.106 0.000 0.992 248 D CA 1.244 55.296 54.000 0.088 0.000 0.833 248 D CB -0.028 40.826 40.800 0.089 0.000 0.954 248 D HN 0.834 nan 8.370 nan 0.000 0.455 252 L N 1.443 122.748 121.223 0.137 0.000 2.042 252 L HA -0.016 4.324 4.340 0.001 0.000 0.210 252 L C 2.602 179.642 176.870 0.284 0.000 1.076 252 L CA 2.620 57.589 54.840 0.214 0.000 0.749 252 L CB -0.658 41.636 42.059 0.391 0.000 0.893 252 L HN 0.549 nan 8.230 nan 0.000 0.432 253 G N -1.702 107.173 108.800 0.125 0.000 2.432 253 G HA2 -0.172 3.789 3.960 0.001 0.000 0.219 253 G HA3 -0.172 3.789 3.960 0.001 0.000 0.219 253 G C 1.642 176.430 174.900 -0.186 0.000 1.135 253 G CA 0.920 45.760 45.100 -0.433 0.000 0.767 253 G HN 0.268 nan 8.290 nan 0.000 0.550 254 V N 0.889 120.747 119.914 -0.094 0.000 2.307 254 V HA -0.111 4.009 4.120 0.001 0.000 0.245 254 V C 2.750 178.815 176.094 -0.048 0.000 1.045 254 V CA 1.401 63.657 62.300 -0.073 0.000 1.024 254 V CB -0.346 31.444 31.823 -0.056 0.000 0.651 254 V HN 0.383 nan 8.190 nan 0.000 0.449 255 I N -0.963 119.575 120.570 -0.053 0.000 2.069 255 I HA -0.302 3.869 4.170 0.001 0.000 0.237 255 I C 2.560 178.644 176.117 -0.055 0.000 1.053 255 I CA 1.835 63.087 61.300 -0.080 0.000 1.311 255 I CB -0.709 37.192 38.000 -0.164 0.000 1.030 255 I HN 0.394 nan 8.210 nan 0.000 0.398 256 H N 0.571 119.663 119.070 0.036 0.000 2.260 256 H HA -0.226 4.331 4.556 0.001 0.000 0.288 256 H C 2.262 177.594 175.328 0.006 0.000 1.094 256 H CA 2.016 58.093 56.048 0.048 0.000 1.197 256 H CB -1.191 28.642 29.762 0.119 0.000 1.346 256 H HN 0.456 nan 8.280 nan 0.000 0.486 257 G N 0.323 109.179 108.800 0.094 0.000 2.469 257 G HA2 -0.258 3.702 3.960 0.001 0.000 0.219 257 G HA3 -0.258 3.702 3.960 0.001 0.000 0.219 257 G C 2.008 176.921 174.900 0.021 0.000 1.150 257 G CA 1.795 46.910 45.100 0.025 0.000 0.763 257 G HN 0.589 nan 8.290 nan 0.000 0.561 258 A N 0.202 123.029 122.820 0.012 0.000 1.902 258 A HA -0.078 4.242 4.320 0.001 0.000 0.217 258 A C 2.371 179.968 177.584 0.022 0.000 1.181 258 A CA 1.912 53.953 52.037 0.007 0.000 0.623 258 A CB -0.369 18.629 19.000 -0.003 0.000 0.818 258 A HN 0.482 nan 8.150 nan 0.000 0.443 259 Q N -0.463 119.360 119.800 0.037 0.000 2.083 259 Q HA -0.136 4.205 4.340 0.001 0.000 0.198 259 Q C 0.968 177.000 176.000 0.054 0.000 0.969 259 Q CA 1.200 57.032 55.803 0.048 0.000 0.838 259 Q CB -0.276 28.502 28.738 0.067 0.000 0.900 259 Q HN 0.565 nan 8.270 nan 0.000 0.436 260 D N 0.283 120.723 120.400 0.066 0.000 2.403 260 D HA -0.086 4.554 4.640 0.001 0.000 0.227 260 D C 0.969 177.288 176.300 0.031 0.000 0.995 260 D CA 0.728 54.760 54.000 0.053 0.000 0.928 260 D CB 0.127 40.959 40.800 0.054 0.000 0.887 260 D HN 0.096 nan 8.370 nan 0.000 0.529 261 R N -0.870 119.645 120.500 0.026 0.000 2.577 261 R HA 0.209 4.550 4.340 0.001 0.000 0.344 261 R C 0.910 177.221 176.300 0.018 0.000 1.037 261 R CA 0.164 56.275 56.100 0.018 0.000 1.102 261 R CB 1.122 31.428 30.300 0.011 0.000 1.313 261 R HN 0.096 nan 8.270 nan 0.000 0.561 262 G N 1.299 110.112 108.800 0.022 0.000 2.176 262 G HA2 -0.263 3.698 3.960 0.001 0.000 0.253 262 G HA3 -0.263 3.698 3.960 0.001 0.000 0.253 262 G C 0.014 174.926 174.900 0.020 0.000 0.979 262 G CA -0.086 45.026 45.100 0.021 0.000 0.641 262 G HN 0.189 nan 8.290 nan 0.000 0.530 263 L N 0.483 121.719 121.223 0.021 0.000 2.416 263 L HA 0.631 4.971 4.340 0.001 0.000 0.262 263 L C 0.445 177.328 176.870 0.022 0.000 1.093 263 L CA -0.868 53.984 54.840 0.020 0.000 0.801 263 L CB 1.276 43.345 42.059 0.017 0.000 1.191 263 L HN 0.208 nan 8.230 nan 0.000 0.459 264 N N 0.851 119.565 118.700 0.022 0.000 2.491 264 N HA 0.272 5.013 4.740 0.001 0.000 0.274 264 N C -1.522 174.003 175.510 0.024 0.000 1.023 264 N CA -0.374 52.689 53.050 0.023 0.000 0.902 264 N CB 1.602 40.102 38.487 0.022 0.000 1.267 264 N HN 0.217 nan 8.380 nan 0.000 0.503 265 V N 5.524 125.450 119.914 0.019 0.000 2.498 265 V HA 0.349 4.470 4.120 0.001 0.000 0.279 265 V C -1.290 174.819 176.094 0.026 0.000 1.048 265 V CA -0.999 61.314 62.300 0.022 0.000 0.967 265 V CB 1.476 33.303 31.823 0.008 0.000 0.988 265 V HN 0.620 nan 8.190 nan 0.000 0.473 266 P HA 0.163 nan 4.420 nan 0.000 0.272 266 P C 0.328 177.663 177.300 0.059 0.000 1.408 266 P CA -0.007 63.124 63.100 0.052 0.000 0.996 266 P CB 0.429 32.165 31.700 0.060 0.000 1.481 267 N N 0.490 119.216 118.700 0.042 0.000 2.467 267 N HA -0.023 4.717 4.740 0.001 0.000 0.184 267 N C 0.276 175.810 175.510 0.040 0.000 1.106 267 N CA 0.789 53.861 53.050 0.037 0.000 0.892 267 N CB 0.362 38.864 38.487 0.025 0.000 0.969 267 N HN 0.189 nan 8.380 nan 0.000 0.454 268 D N -0.412 120.016 120.400 0.046 0.000 2.415 268 D HA 0.243 4.883 4.640 0.001 0.000 0.269 268 D C 0.024 176.362 176.300 0.064 0.000 1.099 268 D CA 0.119 54.148 54.000 0.047 0.000 0.865 268 D CB 1.636 42.456 40.800 0.033 0.000 1.359 268 D HN -0.013 nan 8.370 nan 0.000 0.506 269 L N 1.749 123.010 121.223 0.062 0.000 2.541 269 L HA 0.294 4.635 4.340 0.001 0.000 0.266 269 L C -0.971 175.932 176.870 0.056 0.000 0.966 269 L CA -0.341 54.534 54.840 0.058 0.000 0.871 269 L CB 2.251 44.325 42.059 0.025 0.000 1.232 269 L HN -0.252 nan 8.230 nan 0.000 0.408 270 E N 4.012 124.254 120.200 0.069 0.000 2.313 270 E HA 0.548 4.898 4.350 0.001 0.000 0.272 270 E C -0.935 175.661 176.600 -0.007 0.000 1.038 270 E CA -0.578 55.848 56.400 0.043 0.000 0.863 270 E CB 2.693 32.441 29.700 0.080 0.000 1.060 270 E HN 0.452 nan 8.360 nan 0.000 0.402 271 I N -0.249 120.336 120.570 0.024 0.000 2.692 271 I HA 0.459 4.630 4.170 0.001 0.000 0.293 271 I C -1.452 174.713 176.117 0.081 0.000 1.200 271 I CA -0.486 60.841 61.300 0.044 0.000 1.036 271 I CB 1.333 39.351 38.000 0.031 0.000 1.258 271 I HN 0.439 nan 8.210 nan 0.000 0.421 272 I N 4.419 125.077 120.570 0.147 0.000 2.750 272 I HA 0.854 5.025 4.170 0.001 0.000 0.308 272 I C 0.588 176.846 176.117 0.234 0.000 1.016 272 I CA -0.807 60.599 61.300 0.177 0.000 1.098 272 I CB 2.100 40.215 38.000 0.192 0.000 1.279 272 I HN 0.908 nan 8.210 nan 0.000 0.454 273 G N 2.170 111.076 108.800 0.177 0.000 2.816 273 G HA2 0.671 4.631 3.960 0.001 0.000 0.288 273 G HA3 0.671 4.631 3.960 0.001 0.000 0.288 273 G C -1.994 173.036 174.900 0.217 0.000 1.334 273 G CA -0.316 44.883 45.100 0.164 0.000 0.978 273 G HN 0.322 nan 8.290 nan 0.000 0.493 274 F N -0.107 119.865 119.950 0.038 0.000 2.551 274 F HA 0.514 5.041 4.527 0.001 0.000 0.316 274 F C 0.414 176.198 175.800 -0.027 0.000 1.089 274 F CA -0.164 57.851 58.000 0.025 0.000 0.915 274 F CB 2.141 41.135 39.000 -0.010 0.000 1.186 274 F HN 0.623 nan 8.300 nan 0.000 0.456 275 D N 1.465 121.848 120.400 -0.029 0.000 2.732 275 D HA -0.224 4.416 4.640 0.001 0.000 0.245 275 D C -0.157 176.179 176.300 0.060 0.000 0.855 275 D CA 1.234 55.297 54.000 0.105 0.000 1.838 275 D CB -0.898 40.019 40.800 0.194 0.000 1.321 275 D HN 0.652 nan 8.370 nan 0.000 0.656 276 N N 0.391 119.110 118.700 0.032 0.000 2.932 276 N HA -0.137 4.603 4.740 0.001 0.000 0.247 276 N C -0.588 174.946 175.510 0.039 0.000 1.101 276 N CA 1.641 54.693 53.050 0.005 0.000 0.672 276 N CB -1.219 37.240 38.487 -0.046 0.000 0.985 276 N HN 0.676 nan 8.380 nan 0.000 0.561 277 T N -2.129 112.465 114.554 0.067 0.000 2.881 277 T HA 0.399 4.750 4.350 0.001 0.000 0.278 277 T C 1.738 176.457 174.700 0.032 0.000 0.982 277 T CA -0.092 62.041 62.100 0.055 0.000 0.989 277 T CB 1.151 70.068 68.868 0.081 0.000 1.058 277 T HN 0.417 nan 8.240 nan 0.000 0.529 278 R N 0.422 120.934 120.500 0.020 0.000 2.261 278 R HA -0.051 4.289 4.340 0.001 0.000 0.236 278 R C 1.988 178.301 176.300 0.022 0.000 1.141 278 R CA 1.011 57.119 56.100 0.014 0.000 1.001 278 R CB -0.818 29.487 30.300 0.008 0.000 0.866 278 R HN 0.628 nan 8.270 nan 0.000 0.468 279 L N 1.987 123.230 121.223 0.034 0.000 2.156 279 L HA -0.090 4.251 4.340 0.001 0.000 0.208 279 L C 1.900 178.795 176.870 0.042 0.000 1.095 279 L CA 1.601 56.466 54.840 0.041 0.000 0.770 279 L CB -0.242 41.852 42.059 0.058 0.000 0.914 279 L HN 0.422 nan 8.230 nan 0.000 0.439 280 S N -1.754 113.968 115.700 0.037 0.000 2.595 280 S HA -0.038 4.433 4.470 0.001 0.000 0.235 280 S C 0.854 175.466 174.600 0.021 0.000 0.974 280 S CA 0.362 58.580 58.200 0.030 0.000 0.942 280 S CB -0.903 62.310 63.200 0.022 0.000 0.766 280 S HN 0.577 nan 8.310 nan 0.000 0.536 284 R N 2.014 122.511 120.500 -0.005 0.000 2.473 284 R HA 0.608 4.948 4.340 0.001 0.000 0.303 284 R C -2.856 173.429 176.300 -0.024 0.000 1.002 284 R CA -1.693 54.409 56.100 0.002 0.000 0.884 284 R CB 2.147 32.464 30.300 0.028 0.000 1.173 284 R HN 0.657 nan 8.270 nan 0.000 0.464 285 P HA 0.072 nan 4.420 nan 0.000 0.272 285 P C -0.570 176.731 177.300 0.001 0.000 1.240 285 P CA -0.414 62.688 63.100 0.002 0.000 0.791 285 P CB 0.929 32.636 31.700 0.012 0.000 0.978 286 Q N 0.602 120.410 119.800 0.014 0.000 2.271 286 Q HA 0.087 4.427 4.340 0.001 0.000 0.273 286 Q C 0.045 176.056 176.000 0.018 0.000 1.051 286 Q CA -0.417 55.395 55.803 0.016 0.000 0.901 286 Q CB 0.210 28.961 28.738 0.021 0.000 1.174 286 Q HN 0.332 nan 8.270 nan 0.000 0.385 287 L N 3.642 124.873 121.223 0.013 0.000 2.584 287 L HA -0.017 4.323 4.340 0.001 0.000 0.272 287 L C -0.231 176.646 176.870 0.012 0.000 1.195 287 L CA 0.992 55.842 54.840 0.016 0.000 0.920 287 L CB 0.541 42.611 42.059 0.019 0.000 1.173 287 L HN 0.451 nan 8.230 nan 0.000 0.489 288 T N 4.833 119.397 114.554 0.017 0.000 2.779 288 T HA 0.404 4.754 4.350 0.001 0.000 0.296 288 T C 0.051 174.717 174.700 -0.057 0.000 0.938 288 T CA -0.141 61.946 62.100 -0.023 0.000 1.119 288 T CB 0.229 69.112 68.868 0.025 0.000 0.891 288 T HN 0.782 nan 8.240 nan 0.000 0.526 289 S N 1.779 117.410 115.700 -0.116 0.000 2.632 289 S HA 0.525 4.996 4.470 0.001 0.000 0.289 289 S C -0.328 174.140 174.600 -0.221 0.000 1.115 289 S CA -0.792 57.341 58.200 -0.112 0.000 0.889 289 S CB 1.678 64.841 63.200 -0.062 0.000 1.116 289 S HN 0.449 nan 8.310 nan 0.000 0.486 290 V N 2.576 122.320 119.914 -0.282 0.000 2.405 290 V HA 0.170 4.290 4.120 0.001 0.000 0.264 290 V C -0.069 175.784 176.094 -0.402 0.000 1.048 290 V CA -0.384 61.653 62.300 -0.438 0.000 0.966 290 V CB 0.791 32.110 31.823 -0.840 0.000 1.015 290 V HN 0.670 nan 8.190 nan 0.000 0.477 291 V N 6.061 125.827 119.914 -0.246 0.000 2.485 291 V HA 0.092 4.212 4.120 0.001 0.000 0.287 291 V C 0.358 176.385 176.094 -0.113 0.000 1.022 291 V CA 0.247 62.459 62.300 -0.147 0.000 1.067 291 V CB 0.935 32.699 31.823 -0.100 0.000 0.967 291 V HN 0.940 nan 8.190 nan 0.000 0.479 292 Q N 6.469 126.239 119.800 -0.051 0.000 2.348 292 Q HA 0.427 4.767 4.340 0.001 0.000 0.265 292 Q C -2.353 173.673 176.000 0.044 0.000 0.998 292 Q CA -1.655 54.157 55.803 0.014 0.000 0.831 292 Q CB 1.907 30.725 28.738 0.133 0.000 1.251 292 Q HN 0.563 nan 8.270 nan 0.000 0.456 296 D N 1.597 121.996 120.400 -0.001 0.000 2.149 296 D HA -0.033 4.608 4.640 0.001 0.000 0.201 296 D C 2.052 178.300 176.300 -0.086 0.000 0.972 296 D CA 1.944 55.912 54.000 -0.054 0.000 0.835 296 D CB -0.002 40.834 40.800 0.059 0.000 0.966 296 D HN 0.513 nan 8.370 nan 0.000 0.476 297 I N 0.935 121.477 120.570 -0.047 0.000 2.163 297 I HA -0.221 3.950 4.170 0.001 0.000 0.243 297 I C 2.387 178.463 176.117 -0.068 0.000 1.085 297 I CA 1.506 62.793 61.300 -0.022 0.000 1.347 297 I CB -0.464 37.547 38.000 0.020 0.000 1.044 297 I HN 0.066 nan 8.210 nan 0.000 0.408 298 G N 0.198 108.920 108.800 -0.130 0.000 2.524 298 G HA2 -0.267 3.693 3.960 0.001 0.000 0.215 298 G HA3 -0.267 3.693 3.960 0.001 0.000 0.215 298 G C 1.848 176.614 174.900 -0.223 0.000 1.239 298 G CA 0.983 45.984 45.100 -0.164 0.000 0.798 298 G HN 0.495 nan 8.290 nan 0.000 0.557 299 A N -0.218 122.357 122.820 -0.408 0.000 1.944 299 A HA -0.156 4.164 4.320 0.001 0.000 0.222 299 A C 2.585 180.064 177.584 -0.175 0.000 1.237 299 A CA 2.709 54.524 52.037 -0.370 0.000 0.668 299 A CB -0.935 17.759 19.000 -0.509 0.000 0.830 299 A HN 0.441 nan 8.150 nan 0.000 0.471 300 V N -0.673 119.166 119.914 -0.125 0.000 2.591 300 V HA 0.093 4.213 4.120 0.001 0.000 0.249 300 V C 1.899 177.954 176.094 -0.065 0.000 1.053 300 V CA 0.681 62.940 62.300 -0.068 0.000 1.068 300 V CB -1.436 30.368 31.823 -0.033 0.000 0.689 300 V HN 0.736 nan 8.190 nan 0.000 0.462 304 L N 1.541 122.679 121.223 -0.143 0.000 2.034 304 L HA 0.109 4.449 4.340 0.001 0.000 0.203 304 L C 1.873 178.592 176.870 -0.252 0.000 1.074 304 L CA 1.850 56.564 54.840 -0.210 0.000 0.748 304 L CB -0.669 41.307 42.059 -0.138 0.000 0.905 304 L HN 0.330 nan 8.230 nan 0.000 0.439 305 L N -0.415 120.754 121.223 -0.089 0.000 2.211 305 L HA -0.245 4.096 4.340 0.001 0.000 0.216 305 L C 2.067 178.916 176.870 -0.034 0.000 1.092 305 L CA 2.538 57.392 54.840 0.022 0.000 0.767 305 L CB -1.257 40.797 42.059 -0.008 0.000 0.894 305 L HN 0.417 nan 8.230 nan 0.000 0.437 306 T N -1.182 113.311 114.554 -0.102 0.000 3.043 306 T HA -0.062 4.288 4.350 0.001 0.000 0.263 306 T C 1.815 176.484 174.700 -0.051 0.000 1.094 306 T CA 0.851 62.915 62.100 -0.060 0.000 1.127 306 T CB -0.021 68.848 68.868 0.001 0.000 0.905 306 T HN 0.383 nan 8.240 nan 0.000 0.490 307 K N 0.144 120.448 120.400 -0.160 0.000 2.097 307 K HA 0.020 4.340 4.320 0.001 0.000 0.205 307 K C 0.536 177.076 176.600 -0.100 0.000 1.050 307 K CA 0.771 56.952 56.287 -0.176 0.000 0.938 307 K CB -0.073 32.234 32.500 -0.321 0.000 0.718 307 K HN 0.453 nan 8.250 nan 0.000 0.442 311 K N 0.257 120.698 120.400 0.068 0.000 3.130 311 K HA -0.237 4.084 4.320 0.001 0.000 0.282 311 K C -0.563 176.072 176.600 0.059 0.000 1.145 311 K CA 1.042 57.370 56.287 0.069 0.000 0.831 311 K CB -1.257 31.271 32.500 0.047 0.000 1.226 311 K HN 0.425 nan 8.250 nan 0.000 0.478 312 E N 1.100 121.328 120.200 0.046 0.000 2.349 312 E HA 0.118 4.469 4.350 0.001 0.000 0.262 312 E C 0.559 177.173 176.600 0.023 0.000 1.088 312 E CA 0.076 56.489 56.400 0.022 0.000 0.899 312 E CB 0.789 30.487 29.700 -0.003 0.000 1.044 312 E HN 0.254 nan 8.360 nan 0.000 0.420 313 T N -1.708 112.855 114.554 0.015 0.000 2.897 313 T HA 0.380 4.730 4.350 0.001 0.000 0.294 313 T C -0.238 174.455 174.700 -0.013 0.000 1.004 313 T CA -0.803 61.310 62.100 0.023 0.000 1.106 313 T CB 0.719 69.601 68.868 0.024 0.000 0.949 313 T HN 0.097 nan 8.240 nan 0.000 0.520 314 V N 4.614 124.534 119.914 0.010 0.000 2.488 314 V HA 0.247 4.368 4.120 0.001 0.000 0.293 314 V C 1.202 177.318 176.094 0.037 0.000 1.027 314 V CA -0.708 61.579 62.300 -0.023 0.000 0.862 314 V CB 1.283 33.048 31.823 -0.096 0.000 1.008 314 V HN 1.126 nan 8.190 nan 0.000 0.428 315 D N 3.603 124.016 120.400 0.022 0.000 2.084 315 D HA -0.106 4.534 4.640 0.001 0.000 0.194 315 D C 0.913 177.241 176.300 0.046 0.000 0.990 315 D CA 1.528 55.548 54.000 0.033 0.000 0.826 315 D CB 0.407 41.220 40.800 0.022 0.000 0.971 315 D HN 0.628 nan 8.370 nan 0.000 0.453 316 S N -1.170 114.556 115.700 0.043 0.000 2.472 316 S HA 0.486 4.957 4.470 0.001 0.000 0.303 316 S C 0.200 174.848 174.600 0.081 0.000 1.099 316 S CA -0.766 57.467 58.200 0.055 0.000 1.077 316 S CB 2.081 65.306 63.200 0.042 0.000 1.031 316 S HN 0.065 nan 8.310 nan 0.000 0.487 317 S N 1.353 117.118 115.700 0.108 0.000 2.511 317 S HA 0.263 4.734 4.470 0.001 0.000 0.214 317 S C 0.502 175.176 174.600 0.124 0.000 0.997 317 S CA -0.390 57.909 58.200 0.166 0.000 0.908 317 S CB -0.270 63.034 63.200 0.175 0.000 0.803 317 S HN 0.829 nan 8.310 nan 0.000 0.504 318 I N 0.236 120.859 120.570 0.088 0.000 2.420 318 I HA 0.593 4.764 4.170 0.001 0.000 0.282 318 I C -0.811 175.346 176.117 0.066 0.000 1.019 318 I CA -0.867 60.479 61.300 0.078 0.000 1.130 318 I CB 0.396 38.438 38.000 0.069 0.000 1.262 318 I HN -0.286 nan 8.210 nan 0.000 0.454 319 V N 5.844 125.797 119.914 0.064 0.000 2.612 319 V HA 0.434 4.554 4.120 0.001 0.000 0.301 319 V C 0.028 176.158 176.094 0.060 0.000 1.046 319 V CA -0.455 61.877 62.300 0.053 0.000 0.946 319 V CB 2.086 33.933 31.823 0.040 0.000 1.003 319 V HN 0.788 nan 8.190 nan 0.000 0.459 320 Q N 3.079 122.911 119.800 0.054 0.000 2.320 320 Q HA 0.541 4.882 4.340 0.001 0.000 0.268 320 Q C -1.452 174.578 176.000 0.050 0.000 1.023 320 Q CA -0.391 55.449 55.803 0.060 0.000 0.744 320 Q CB 1.661 30.439 28.738 0.067 0.000 1.246 320 Q HN 0.629 nan 8.270 nan 0.000 0.462 321 L N 5.599 126.850 121.223 0.047 0.000 2.312 321 L HA 0.489 4.830 4.340 0.001 0.000 0.281 321 L C -1.900 174.999 176.870 0.049 0.000 1.070 321 L CA -2.019 52.844 54.840 0.038 0.000 0.805 321 L CB 0.744 42.822 42.059 0.032 0.000 1.174 321 L HN 0.435 nan 8.230 nan 0.000 0.434 322 P HA 0.003 nan 4.420 nan 0.000 0.265 322 P C -1.021 176.270 177.300 -0.015 0.000 1.193 322 P CA 0.218 63.310 63.100 -0.013 0.000 0.765 322 P CB 0.384 32.051 31.700 -0.056 0.000 0.823 323 H N 2.774 121.809 119.070 -0.057 0.000 2.649 323 H HA 0.743 5.299 4.556 0.001 0.000 0.337 323 H C -0.154 175.123 175.328 -0.086 0.000 1.282 323 H CA -0.894 55.097 56.048 -0.096 0.000 1.333 323 H CB 2.087 31.769 29.762 -0.134 0.000 1.787 323 H HN 0.445 nan 8.280 nan 0.000 0.632 324 R N 0.516 120.962 120.500 -0.090 0.000 2.753 324 R HA 0.266 4.606 4.340 0.001 0.000 0.272 324 R C -1.763 174.450 176.300 -0.144 0.000 1.034 324 R CA -0.591 55.430 56.100 -0.132 0.000 0.869 324 R CB 1.788 32.020 30.300 -0.114 0.000 1.264 324 R HN 0.722 nan 8.270 nan 0.000 0.481 325 I N 2.369 122.821 120.570 -0.197 0.000 2.331 325 I HA 0.198 4.368 4.170 0.001 0.000 0.292 325 I C -0.016 175.781 176.117 -0.533 0.000 0.998 325 I CA -0.591 60.443 61.300 -0.444 0.000 1.267 325 I CB 1.637 39.210 38.000 -0.711 0.000 1.386 325 I HN 0.482 nan 8.210 nan 0.000 0.476 326 E N 6.957 126.881 120.200 -0.460 0.000 2.028 326 E HA 0.318 4.669 4.350 0.001 0.000 0.266 326 E C -1.213 175.188 176.600 -0.332 0.000 0.962 326 E CA -0.437 55.794 56.400 -0.282 0.000 0.784 326 E CB 0.151 29.763 29.700 -0.147 0.000 1.114 326 E HN 0.192 nan 8.360 nan 0.000 0.414 327 F N 4.139 124.082 119.950 -0.011 0.000 2.443 327 F HA 0.358 4.886 4.527 0.001 0.000 0.353 327 F C 1.425 177.225 175.800 -0.001 0.000 1.101 327 F CA -0.068 57.929 58.000 -0.005 0.000 1.226 327 F CB 0.590 39.586 39.000 -0.005 0.000 1.140 327 F HN 0.321 nan 8.300 nan 0.000 0.557 328 R N 1.587 122.183 120.500 0.160 0.000 2.893 328 R HA 0.321 4.661 4.340 0.001 0.000 0.108 328 R C 0.873 177.232 176.300 0.100 0.000 0.889 328 R CA -0.474 55.683 56.100 0.096 0.000 0.627 328 R CB -0.324 30.005 30.300 0.049 0.000 0.778 328 R HN 0.368 nan 8.270 nan 0.000 0.360 329 Q N 0.864 120.704 119.800 0.067 0.000 2.304 329 Q HA 0.059 4.400 4.340 0.001 0.000 0.204 329 Q C 1.665 177.699 176.000 0.058 0.000 0.936 329 Q CA 1.568 57.405 55.803 0.057 0.000 0.878 329 Q CB -0.225 28.536 28.738 0.038 0.000 0.983 329 Q HN 0.649 nan 8.270 nan 0.000 0.516 330 S N -0.734 114.995 115.700 0.050 0.000 2.547 330 S HA -0.090 4.380 4.470 0.001 0.000 0.255 330 S C 0.411 175.052 174.600 0.068 0.000 0.977 330 S CA 0.824 59.051 58.200 0.046 0.000 0.960 330 S CB -0.415 62.805 63.200 0.033 0.000 0.746 330 S HN 0.144 nan 8.310 nan 0.000 0.532 331 T N 1.480 116.092 114.554 0.096 0.000 2.912 331 T HA 0.405 4.755 4.350 0.001 0.000 0.299 331 T C -0.327 174.431 174.700 0.098 0.000 1.052 331 T CA -0.897 61.274 62.100 0.119 0.000 0.996 331 T CB 2.058 71.038 68.868 0.187 0.000 1.070 331 T HN 0.164 nan 8.240 nan 0.000 0.465 332 K N 0.000 120.446 120.400 0.077 0.000 2.780 332 K HA 0.000 4.320 4.320 0.001 0.000 0.191 332 K CA 0.000 56.308 56.287 0.035 0.000 0.838 332 K CB 0.000 32.518 32.500 0.031 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543