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 2pe5_1_A DATA FIRST_RESID 2 DATA SEQUENCE KPVTLYDVAE YAGVSYQTVS RVVNQASHVS AKTREKVEAA MAELNYIPNR DATA SEQUENCE VAQQLAGKQL LLIGVATSSL ALHAPSQIVA AIKSRADQLG ASVVVSMVER DATA SEQUENCE SGVEACKAAV HNLLAQRVSG LIINYPLDDQ DAIAVEAACT NVPALFLDVS DATA SEQUENCE DQTPINSIIF SHEDGTRLGV EHLVALGHQQ IALLAGPLSS VSARLRLAGW DATA SEQUENCE HKYLTRNQIQ PIAEREGDWS AMSGFQQTMQ MLNEGIVPTA MLVANDQMAL DATA SEQUENCE GAMRAITESG LRVGADISVV GYDDTEDSSC YIPPLTTIKQ DFRLLGQTSV DATA SEQUENCE DRLLQLSQGQ AVKGNQLLPV SLVKRKTT 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.604 176.600 0.007 0.000 0.988 2 K CA 0.000 56.292 56.287 0.008 0.000 0.838 2 K CB 0.000 32.510 32.500 0.017 0.000 1.064 3 P HA 0.451 nan 4.420 nan 0.000 0.284 3 P C -0.712 176.605 177.300 0.028 0.000 1.292 3 P CA -0.868 62.232 63.100 0.000 0.000 0.800 3 P CB 0.545 32.231 31.700 -0.024 0.000 1.188 4 V N 0.738 120.681 119.914 0.048 0.000 2.479 4 V HA 0.156 4.276 4.120 0.000 0.000 0.281 4 V C 0.663 176.900 176.094 0.237 0.000 1.031 4 V CA 0.117 62.498 62.300 0.135 0.000 1.038 4 V CB -0.037 31.905 31.823 0.199 0.000 0.981 4 V HN 0.681 nan 8.190 nan 0.000 0.478 5 T N 5.058 119.714 114.554 0.169 0.000 2.944 5 T HA 0.381 4.731 4.350 0.000 0.000 0.284 5 T C 0.927 175.662 174.700 0.059 0.000 1.010 5 T CA -0.615 61.566 62.100 0.135 0.000 1.025 5 T CB 1.793 70.685 68.868 0.040 0.000 1.079 5 T HN 0.369 nan 8.240 nan 0.000 0.516 6 L N 0.592 121.791 121.223 -0.040 0.000 2.131 6 L HA 0.019 4.359 4.340 0.000 0.000 0.210 6 L C 1.966 178.840 176.870 0.007 0.000 1.092 6 L CA 1.618 56.364 54.840 -0.157 0.000 0.759 6 L CB -0.865 41.112 42.059 -0.136 0.000 0.903 6 L HN 0.749 nan 8.230 nan 0.000 0.435 7 Y N -1.441 118.877 120.300 0.031 0.000 2.574 7 Y HA -0.186 4.364 4.550 0.000 0.000 0.294 7 Y C 1.942 177.864 175.900 0.037 0.000 1.142 7 Y CA 0.223 58.354 58.100 0.052 0.000 1.314 7 Y CB 0.002 38.482 38.460 0.034 0.000 0.991 7 Y HN 0.263 nan 8.280 nan 0.000 0.555 8 D N -0.893 119.594 120.400 0.145 0.000 2.355 8 D HA -0.018 4.622 4.640 0.000 0.000 0.206 8 D C 1.859 178.183 176.300 0.040 0.000 1.010 8 D CA 0.599 54.650 54.000 0.085 0.000 0.875 8 D CB 0.480 41.315 40.800 0.058 0.000 0.966 8 D HN 0.151 nan 8.370 nan 0.000 0.512 9 V N 1.141 121.039 119.914 -0.027 0.000 3.306 9 V HA 0.029 4.149 4.120 0.000 0.000 0.264 9 V C 2.328 178.450 176.094 0.048 0.000 1.149 9 V CA 0.904 63.179 62.300 -0.042 0.000 1.143 9 V CB -0.131 31.557 31.823 -0.224 0.000 0.767 9 V HN 0.079 nan 8.190 nan 0.000 0.476 10 A N 2.013 124.883 122.820 0.084 0.000 1.841 10 A HA -0.146 4.174 4.320 0.000 0.000 0.214 10 A C 1.801 179.435 177.584 0.084 0.000 1.195 10 A CA 1.640 53.737 52.037 0.099 0.000 0.611 10 A CB -0.245 18.854 19.000 0.167 0.000 0.835 10 A HN 0.666 nan 8.150 nan 0.000 0.443 11 E N -2.014 118.246 120.200 0.100 0.000 2.411 11 E HA 0.296 4.647 4.350 0.000 0.000 0.204 11 E C 0.339 177.012 176.600 0.122 0.000 1.059 11 E CA -0.196 56.253 56.400 0.080 0.000 1.112 11 E CB -0.228 29.507 29.700 0.059 0.000 1.168 11 E HN 0.698 nan 8.360 nan 0.000 0.445 12 Y N 0.042 120.344 120.300 0.003 0.000 2.638 12 Y HA 0.478 5.028 4.550 0.000 0.000 0.275 12 Y C 1.982 177.878 175.900 -0.007 0.000 1.122 12 Y CA 0.588 58.688 58.100 -0.001 0.000 1.266 12 Y CB 0.218 38.678 38.460 -0.000 0.000 1.317 12 Y HN 0.179 nan 8.280 nan 0.000 0.501 13 A N -0.124 122.778 122.820 0.137 0.000 2.178 13 A HA 0.404 4.724 4.320 0.000 0.000 0.211 13 A C 1.675 179.250 177.584 -0.014 0.000 1.157 13 A CA 0.807 52.869 52.037 0.042 0.000 0.780 13 A CB -1.026 18.027 19.000 0.088 0.000 0.828 13 A HN 0.997 nan 8.150 nan 0.000 0.476 14 G N -0.978 107.817 108.800 -0.007 0.000 2.149 14 G HA2 -0.085 3.875 3.960 0.000 0.000 0.235 14 G HA3 -0.085 3.875 3.960 0.000 0.000 0.235 14 G C 0.304 175.195 174.900 -0.015 0.000 1.018 14 G CA 0.746 45.834 45.100 -0.020 0.000 0.728 14 G HN 1.640 nan 8.290 nan 0.000 0.508 15 V N -3.405 116.507 119.914 -0.004 0.000 3.426 15 V HA 0.994 5.115 4.120 0.000 0.000 0.305 15 V C 0.896 176.976 176.094 -0.024 0.000 1.350 15 V CA 0.339 62.627 62.300 -0.021 0.000 1.013 15 V CB 0.982 32.791 31.823 -0.022 0.000 1.191 15 V HN 1.324 nan 8.190 nan 0.000 0.479 16 S N -0.619 115.043 115.700 -0.063 0.000 2.677 16 S HA 0.474 4.944 4.470 0.000 0.000 0.290 16 S C 0.778 175.354 174.600 -0.040 0.000 1.124 16 S CA 0.216 58.341 58.200 -0.124 0.000 1.017 16 S CB 0.697 63.719 63.200 -0.297 0.000 1.215 16 S HN 1.183 nan 8.310 nan 0.000 0.524 17 Y N -1.329 119.020 120.300 0.082 0.000 2.314 17 Y HA 0.252 4.802 4.550 0.000 0.000 0.294 17 Y C 2.558 178.479 175.900 0.034 0.000 1.119 17 Y CA 0.872 59.020 58.100 0.080 0.000 1.179 17 Y CB -1.114 37.454 38.460 0.180 0.000 1.025 17 Y HN 0.589 nan 8.280 nan 0.000 0.541 18 Q N 1.589 121.338 119.800 -0.085 0.000 2.291 18 Q HA -0.096 4.244 4.340 0.000 0.000 0.206 18 Q C 1.809 177.810 176.000 0.001 0.000 0.976 18 Q CA 2.378 58.193 55.803 0.020 0.000 0.875 18 Q CB -0.565 28.123 28.738 -0.083 0.000 0.927 18 Q HN 0.680 nan 8.270 nan 0.000 0.450 19 T N -2.353 112.178 114.554 -0.038 0.000 2.812 19 T HA -0.059 4.291 4.350 0.000 0.000 0.264 19 T C 1.761 176.461 174.700 -0.000 0.000 1.042 19 T CA 1.135 63.223 62.100 -0.020 0.000 1.140 19 T CB -0.517 68.329 68.868 -0.035 0.000 0.870 19 T HN 0.096 nan 8.240 nan 0.000 0.445 20 V N 2.025 121.939 119.914 -0.001 0.000 2.515 20 V HA -0.134 3.986 4.120 0.000 0.000 0.250 20 V C 2.942 179.043 176.094 0.011 0.000 1.058 20 V CA 1.638 63.925 62.300 -0.020 0.000 1.064 20 V CB -1.104 30.667 31.823 -0.088 0.000 0.675 20 V HN 0.603 nan 8.190 nan 0.000 0.461 21 S N 0.106 115.831 115.700 0.042 0.000 2.382 21 S HA -0.236 4.234 4.470 0.000 0.000 0.228 21 S C 2.206 176.837 174.600 0.052 0.000 1.027 21 S CA 1.657 59.895 58.200 0.063 0.000 0.991 21 S CB -0.273 62.982 63.200 0.091 0.000 0.823 21 S HN 0.570 nan 8.310 nan 0.000 0.469 22 R N -0.160 120.365 120.500 0.042 0.000 2.119 22 R HA 0.062 4.403 4.340 0.000 0.000 0.222 22 R C 2.214 178.537 176.300 0.037 0.000 1.088 22 R CA 1.159 57.284 56.100 0.041 0.000 0.984 22 R CB -0.284 30.041 30.300 0.042 0.000 0.884 22 R HN 0.351 nan 8.270 nan 0.000 0.447 23 V N 0.642 120.576 119.914 0.033 0.000 2.237 23 V HA -0.236 3.885 4.120 0.000 0.000 0.245 23 V C 2.303 178.421 176.094 0.040 0.000 1.046 23 V CA 2.045 64.364 62.300 0.032 0.000 1.007 23 V CB -0.412 31.426 31.823 0.024 0.000 0.638 23 V HN 0.280 nan 8.190 nan 0.000 0.445 24 V N -1.700 118.245 119.914 0.053 0.000 2.809 24 V HA -0.106 4.014 4.120 0.000 0.000 0.256 24 V C 1.813 177.936 176.094 0.047 0.000 1.080 24 V CA 2.006 64.344 62.300 0.064 0.000 1.102 24 V CB -1.035 30.852 31.823 0.108 0.000 0.705 24 V HN 0.558 nan 8.190 nan 0.000 0.475 25 N N 0.107 118.832 118.700 0.042 0.000 2.368 25 N HA -0.075 4.665 4.740 0.000 0.000 0.176 25 N C 0.777 176.301 175.510 0.023 0.000 1.021 25 N CA 0.818 53.887 53.050 0.032 0.000 0.888 25 N CB 0.042 38.549 38.487 0.033 0.000 0.995 25 N HN 0.564 nan 8.380 nan 0.000 0.437 26 Q N -0.201 119.614 119.800 0.025 0.000 2.453 26 Q HA -0.228 4.112 4.340 0.000 0.000 0.330 26 Q C 0.184 176.190 176.000 0.010 0.000 1.417 26 Q CA 0.450 56.264 55.803 0.018 0.000 0.902 26 Q CB -1.169 27.577 28.738 0.014 0.000 1.154 26 Q HN 0.430 nan 8.270 nan 0.000 0.395 27 A N -0.988 121.840 122.820 0.013 0.000 1.881 27 A HA 0.232 4.552 4.320 0.000 0.000 0.210 27 A C 1.620 179.193 177.584 -0.018 0.000 1.239 27 A CA 1.269 53.309 52.037 0.005 0.000 0.629 27 A CB 0.162 19.172 19.000 0.017 0.000 0.906 27 A HN 0.502 nan 8.150 nan 0.000 0.460 28 S N -1.750 113.938 115.700 -0.019 0.000 3.393 28 S HA 0.263 4.733 4.470 0.000 0.000 0.209 28 S C 0.265 174.753 174.600 -0.187 0.000 0.897 28 S CA -0.390 57.747 58.200 -0.104 0.000 0.825 28 S CB -0.221 62.942 63.200 -0.062 0.000 0.898 28 S HN 0.585 nan 8.310 nan 0.000 0.615 29 H N 1.245 120.317 119.070 0.003 0.000 2.458 29 H HA 0.399 4.955 4.556 0.000 0.000 0.330 29 H C -0.792 174.538 175.328 0.002 0.000 1.111 29 H CA -0.271 55.778 56.048 0.002 0.000 1.245 29 H CB 1.310 31.072 29.762 -0.000 0.000 1.456 29 H HN 0.050 nan 8.280 nan 0.000 0.488 30 V N 3.435 123.420 119.914 0.118 0.000 2.229 30 V HA -0.045 4.075 4.120 0.000 0.000 0.245 30 V C 0.663 176.801 176.094 0.073 0.000 1.243 30 V CA -0.029 62.314 62.300 0.072 0.000 1.176 30 V CB -0.714 31.136 31.823 0.045 0.000 1.323 30 V HN 0.631 nan 8.190 nan 0.000 0.499 31 S N 5.030 120.769 115.700 0.065 0.000 3.829 31 S HA 0.460 4.930 4.470 0.000 0.000 0.250 31 S C 1.189 175.798 174.600 0.016 0.000 1.263 31 S CA 0.414 58.635 58.200 0.034 0.000 0.955 31 S CB -0.642 62.572 63.200 0.023 0.000 1.611 31 S HN 1.316 nan 8.310 nan 0.000 0.483 32 A N 2.590 125.420 122.820 0.016 0.000 5.938 32 A HA -0.265 4.055 4.320 0.000 0.000 0.284 32 A C 1.045 178.634 177.584 0.008 0.000 1.994 32 A CA 1.176 53.218 52.037 0.007 0.000 0.717 32 A CB -0.957 18.041 19.000 -0.003 0.000 1.191 32 A HN 0.560 nan 8.150 nan 0.000 0.377 33 K N -0.130 120.271 120.400 0.003 0.000 2.469 33 K HA 0.312 4.632 4.320 0.000 0.000 0.201 33 K C 1.343 177.944 176.600 0.001 0.000 1.028 33 K CA 1.096 57.385 56.287 0.003 0.000 1.170 33 K CB -0.365 32.135 32.500 0.001 0.000 0.874 33 K HN 0.657 nan 8.250 nan 0.000 0.507 34 T N -1.286 113.268 114.554 0.000 0.000 3.054 34 T HA -0.007 4.343 4.350 0.000 0.000 0.259 34 T C 1.630 176.333 174.700 0.005 0.000 1.092 34 T CA 0.254 62.354 62.100 -0.001 0.000 1.121 34 T CB -0.014 68.850 68.868 -0.008 0.000 0.912 34 T HN 0.159 nan 8.240 nan 0.000 0.489 35 R N 2.197 122.703 120.500 0.010 0.000 2.094 35 R HA -0.128 4.212 4.340 0.000 0.000 0.239 35 R C 2.322 178.633 176.300 0.017 0.000 1.137 35 R CA 1.937 58.046 56.100 0.015 0.000 0.943 35 R CB -0.560 29.751 30.300 0.018 0.000 0.850 35 R HN 0.480 nan 8.270 nan 0.000 0.433 36 E N 0.196 120.405 120.200 0.015 0.000 2.147 36 E HA -0.304 4.046 4.350 0.000 0.000 0.199 36 E C 1.733 178.346 176.600 0.021 0.000 1.005 36 E CA 1.706 58.117 56.400 0.017 0.000 0.810 36 E CB -0.054 29.654 29.700 0.013 0.000 0.736 36 E HN 0.365 nan 8.360 nan 0.000 0.460 37 K N -0.166 120.245 120.400 0.017 0.000 2.062 37 K HA -0.078 4.242 4.320 0.000 0.000 0.205 37 K C 2.077 178.701 176.600 0.040 0.000 1.051 37 K CA 1.115 57.415 56.287 0.022 0.000 0.941 37 K CB 0.208 32.712 32.500 0.007 0.000 0.719 37 K HN 0.038 nan 8.250 nan 0.000 0.440 38 V N 1.683 121.615 119.914 0.030 0.000 2.591 38 V HA -0.147 3.973 4.120 0.000 0.000 0.249 38 V C 2.091 178.205 176.094 0.033 0.000 1.053 38 V CA 1.373 63.691 62.300 0.030 0.000 1.068 38 V CB -0.267 31.563 31.823 0.011 0.000 0.689 38 V HN 0.298 nan 8.190 nan 0.000 0.462 39 E N 1.006 121.226 120.200 0.033 0.000 2.038 39 E HA -0.239 4.111 4.350 0.000 0.000 0.195 39 E C 2.359 178.986 176.600 0.045 0.000 1.000 39 E CA 1.758 58.180 56.400 0.036 0.000 0.803 39 E CB -0.429 29.290 29.700 0.031 0.000 0.750 39 E HN 0.564 nan 8.360 nan 0.000 0.448 40 A N 1.139 123.990 122.820 0.052 0.000 2.067 40 A HA 0.033 4.353 4.320 0.000 0.000 0.219 40 A C 2.311 179.956 177.584 0.102 0.000 1.158 40 A CA 1.544 53.621 52.037 0.067 0.000 0.661 40 A CB -0.306 18.732 19.000 0.064 0.000 0.801 40 A HN 0.260 nan 8.150 nan 0.000 0.452 41 A N 0.832 123.725 122.820 0.121 0.000 1.840 41 A HA -0.081 4.239 4.320 0.000 0.000 0.214 41 A C 2.313 179.903 177.584 0.010 0.000 1.198 41 A CA 1.854 53.996 52.037 0.175 0.000 0.608 41 A CB -0.686 18.442 19.000 0.214 0.000 0.839 41 A HN 0.741 nan 8.150 nan 0.000 0.443 42 M N -1.162 118.440 119.600 0.005 0.000 2.175 42 M HA 0.075 4.555 4.480 0.000 0.000 0.264 42 M C 2.058 178.387 176.300 0.047 0.000 1.063 42 M CA 1.846 57.149 55.300 0.005 0.000 1.119 42 M CB -0.562 32.054 32.600 0.027 0.000 1.377 42 M HN 0.225 nan 8.290 nan 0.000 0.415 43 A N 0.465 123.310 122.820 0.042 0.000 2.119 43 A HA -0.111 4.209 4.320 0.000 0.000 0.217 43 A C 1.960 179.553 177.584 0.016 0.000 1.153 43 A CA 1.741 53.799 52.037 0.036 0.000 0.692 43 A CB -0.635 18.387 19.000 0.036 0.000 0.799 43 A HN 0.648 nan 8.150 nan 0.000 0.458 44 E N 0.084 120.284 120.200 -0.001 0.000 2.072 44 E HA -0.054 4.296 4.350 0.000 0.000 0.190 44 E C 1.123 177.687 176.600 -0.059 0.000 0.982 44 E CA 1.060 57.449 56.400 -0.019 0.000 0.803 44 E CB -0.243 29.456 29.700 -0.001 0.000 0.755 44 E HN 0.507 nan 8.360 nan 0.000 0.453 45 L N 1.236 122.399 121.223 -0.100 0.000 2.653 45 L HA 0.245 4.585 4.340 0.000 0.000 0.231 45 L C -0.237 176.623 176.870 -0.017 0.000 1.153 45 L CA 0.288 55.075 54.840 -0.088 0.000 0.933 45 L CB -1.486 40.480 42.059 -0.155 0.000 1.175 45 L HN 0.168 nan 8.230 nan 0.000 0.473 46 N N -0.550 118.152 118.700 0.003 0.000 2.652 46 N HA -0.354 4.386 4.740 0.000 0.000 0.281 46 N C -0.359 175.176 175.510 0.040 0.000 1.084 46 N CA 0.290 53.351 53.050 0.018 0.000 0.775 46 N CB -1.579 36.905 38.487 -0.005 0.000 0.923 46 N HN 0.481 nan 8.380 nan 0.000 0.558 47 Y N 2.197 122.469 120.300 -0.047 0.000 2.336 47 Y HA 0.552 5.102 4.550 0.000 0.000 0.335 47 Y C -0.250 175.630 175.900 -0.033 0.000 1.046 47 Y CA -0.978 57.096 58.100 -0.044 0.000 1.198 47 Y CB 0.618 39.051 38.460 -0.045 0.000 1.182 47 Y HN 0.365 nan 8.280 nan 0.000 0.502 48 I N 9.179 129.385 120.570 -0.607 0.000 2.382 48 I HA 0.334 4.504 4.170 0.000 0.000 0.286 48 I C -2.216 173.420 176.117 -0.801 0.000 1.002 48 I CA -2.286 58.694 61.300 -0.534 0.000 1.135 48 I CB 1.302 39.147 38.000 -0.258 0.000 1.288 48 I HN 0.543 nan 8.210 nan 0.000 0.448 49 P HA -0.061 nan 4.420 nan 0.000 0.260 49 P C -0.267 176.888 177.300 -0.242 0.000 1.207 49 P CA -0.081 62.767 63.100 -0.419 0.000 0.780 49 P CB 0.307 31.956 31.700 -0.086 0.000 0.789 50 N N 3.623 122.197 118.700 -0.209 0.000 2.347 50 N HA -0.122 4.619 4.740 0.000 0.000 0.278 50 N C 1.201 176.660 175.510 -0.085 0.000 1.367 50 N CA 0.376 53.349 53.050 -0.128 0.000 0.898 50 N CB 0.034 38.463 38.487 -0.097 0.000 1.203 50 N HN 0.359 nan 8.380 nan 0.000 0.491 51 R N 2.950 123.403 120.500 -0.079 0.000 2.280 51 R HA -0.009 4.331 4.340 0.000 0.000 0.207 51 R C 1.194 177.465 176.300 -0.047 0.000 1.043 51 R CA 0.549 56.615 56.100 -0.057 0.000 1.006 51 R CB 0.334 30.602 30.300 -0.054 0.000 0.885 51 R HN 0.417 nan 8.270 nan 0.000 0.467 52 V N 0.192 120.077 119.914 -0.050 0.000 2.407 52 V HA -0.089 4.031 4.120 0.000 0.000 0.245 52 V C 2.341 178.411 176.094 -0.040 0.000 1.041 52 V CA 1.729 64.004 62.300 -0.042 0.000 1.040 52 V CB -0.314 31.484 31.823 -0.042 0.000 0.671 52 V HN 0.441 nan 8.190 nan 0.000 0.455 53 A N -0.717 122.075 122.820 -0.046 0.000 1.930 53 A HA -0.254 4.066 4.320 0.000 0.000 0.217 53 A C 2.170 179.731 177.584 -0.038 0.000 1.175 53 A CA 1.710 53.719 52.037 -0.046 0.000 0.627 53 A CB -0.457 18.507 19.000 -0.059 0.000 0.815 53 A HN 0.600 nan 8.150 nan 0.000 0.443 54 Q N -1.009 118.771 119.800 -0.034 0.000 2.135 54 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 54 Q C 2.323 178.311 176.000 -0.021 0.000 0.981 54 Q CA 1.852 57.641 55.803 -0.022 0.000 0.856 54 Q CB -0.148 28.578 28.738 -0.020 0.000 0.902 54 Q HN 0.866 nan 8.270 nan 0.000 0.425 55 Q N 0.323 120.108 119.800 -0.025 0.000 2.020 55 Q HA -0.168 4.172 4.340 0.000 0.000 0.198 55 Q C 2.076 178.064 176.000 -0.021 0.000 0.974 55 Q CA 0.862 56.651 55.803 -0.023 0.000 0.829 55 Q CB -0.052 28.670 28.738 -0.027 0.000 0.894 55 Q HN 0.288 nan 8.270 nan 0.000 0.433 56 L N 0.739 121.947 121.223 -0.024 0.000 2.079 56 L HA -0.159 4.181 4.340 0.000 0.000 0.210 56 L C 2.222 179.081 176.870 -0.018 0.000 1.081 56 L CA 2.131 56.958 54.840 -0.021 0.000 0.752 56 L CB -0.811 41.234 42.059 -0.024 0.000 0.896 56 L HN 0.327 nan 8.230 nan 0.000 0.433 57 A N -1.057 121.752 122.820 -0.019 0.000 1.883 57 A HA 0.119 4.439 4.320 0.000 0.000 0.217 57 A C 1.799 179.379 177.584 -0.007 0.000 1.186 57 A CA 1.740 53.769 52.037 -0.013 0.000 0.624 57 A CB -0.907 18.084 19.000 -0.014 0.000 0.822 57 A HN 0.868 nan 8.150 nan 0.000 0.444 58 G N -1.827 106.968 108.800 -0.008 0.000 2.215 58 G HA2 -0.067 3.893 3.960 0.000 0.000 0.187 58 G HA3 -0.067 3.893 3.960 0.000 0.000 0.187 58 G C -0.016 174.882 174.900 -0.004 0.000 1.039 58 G CA 0.187 45.283 45.100 -0.005 0.000 0.771 58 G HN 0.572 nan 8.290 nan 0.000 0.507 59 K N 0.902 121.299 120.400 -0.005 0.000 2.472 59 K HA 0.249 4.570 4.320 0.000 0.000 0.280 59 K C 1.139 177.736 176.600 -0.006 0.000 1.028 59 K CA 0.011 56.296 56.287 -0.003 0.000 1.045 59 K CB 0.327 32.824 32.500 -0.004 0.000 0.902 59 K HN 0.297 nan 8.250 nan 0.000 0.478 60 Q N 3.856 123.654 119.800 -0.004 0.000 3.047 60 Q HA 0.136 4.476 4.340 0.000 0.000 0.273 60 Q C -0.708 175.287 176.000 -0.008 0.000 1.243 60 Q CA 0.009 55.808 55.803 -0.006 0.000 0.929 60 Q CB -0.909 27.826 28.738 -0.004 0.000 1.721 60 Q HN 0.364 nan 8.270 nan 0.000 0.471 61 L N -2.050 119.167 121.223 -0.011 0.000 2.292 61 L HA 0.427 4.767 4.340 0.000 0.000 0.284 61 L C -0.226 176.634 176.870 -0.016 0.000 1.065 61 L CA -0.996 53.836 54.840 -0.014 0.000 0.806 61 L CB 0.662 42.711 42.059 -0.016 0.000 1.175 61 L HN 0.178 nan 8.230 nan 0.000 0.431 62 L N 5.690 126.903 121.223 -0.016 0.000 2.295 62 L HA 0.350 4.690 4.340 0.000 0.000 0.288 62 L C -0.735 176.122 176.870 -0.022 0.000 1.079 62 L CA 0.029 54.858 54.840 -0.018 0.000 0.830 62 L CB 0.956 43.006 42.059 -0.016 0.000 1.200 62 L HN 0.739 nan 8.230 nan 0.000 0.438 63 L N 7.333 128.542 121.223 -0.025 0.000 2.316 63 L HA 0.457 4.797 4.340 0.000 0.000 0.280 63 L C -0.392 176.459 176.870 -0.032 0.000 1.006 63 L CA -0.475 54.348 54.840 -0.029 0.000 0.836 63 L CB 1.575 43.616 42.059 -0.030 0.000 1.221 63 L HN 0.507 nan 8.230 nan 0.000 0.418 64 I N 4.006 124.556 120.570 -0.034 0.000 2.472 64 I HA 0.330 4.500 4.170 0.000 0.000 0.290 64 I C 0.958 177.048 176.117 -0.044 0.000 1.016 64 I CA -0.203 61.074 61.300 -0.039 0.000 1.348 64 I CB 1.593 39.571 38.000 -0.037 0.000 1.417 64 I HN 0.639 nan 8.210 nan 0.000 0.521 65 G N 4.702 113.471 108.800 -0.052 0.000 2.417 65 G HA2 0.626 4.586 3.960 0.000 0.000 0.334 65 G HA3 0.626 4.586 3.960 0.000 0.000 0.334 65 G C -1.194 173.665 174.900 -0.067 0.000 1.150 65 G CA -0.350 44.715 45.100 -0.058 0.000 0.923 65 G HN 0.366 nan 8.290 nan 0.000 0.485 66 V N 0.760 120.635 119.914 -0.066 0.000 2.525 66 V HA 0.647 4.767 4.120 0.000 0.000 0.299 66 V C 0.124 176.174 176.094 -0.074 0.000 1.034 66 V CA -0.838 61.419 62.300 -0.072 0.000 0.863 66 V CB 1.492 33.279 31.823 -0.059 0.000 0.999 66 V HN 1.126 nan 8.190 nan 0.000 0.423 67 A N 3.317 126.086 122.820 -0.085 0.000 2.260 67 A HA 0.814 5.134 4.320 0.000 0.000 0.308 67 A C -0.045 177.500 177.584 -0.066 0.000 1.254 67 A CA -0.307 51.679 52.037 -0.085 0.000 0.874 67 A CB 1.124 20.073 19.000 -0.085 0.000 1.153 67 A HN 0.751 nan 8.150 nan 0.000 0.527 68 T N 1.501 116.007 114.554 -0.079 0.000 2.933 68 T HA 0.522 4.872 4.350 0.000 0.000 0.305 68 T C 0.218 174.887 174.700 -0.050 0.000 1.092 68 T CA -0.317 61.761 62.100 -0.037 0.000 1.008 68 T CB 0.890 69.735 68.868 -0.038 0.000 1.102 68 T HN 0.689 nan 8.240 nan 0.000 0.469 69 S N 2.161 117.890 115.700 0.049 0.000 2.563 69 S HA 0.152 4.622 4.470 0.000 0.000 0.269 69 S C 0.556 175.158 174.600 0.004 0.000 1.364 69 S CA -0.319 57.928 58.200 0.077 0.000 1.010 69 S CB 0.526 63.828 63.200 0.170 0.000 0.877 69 S HN 0.842 nan 8.310 nan 0.000 0.549 70 S N 0.465 116.171 115.700 0.010 0.000 2.575 70 S HA -0.007 4.463 4.470 0.000 0.000 0.295 70 S C 1.049 175.634 174.600 -0.025 0.000 1.267 70 S CA -0.472 57.723 58.200 -0.009 0.000 1.074 70 S CB -0.481 62.726 63.200 0.012 0.000 0.829 70 S HN 0.538 nan 8.310 nan 0.000 0.497 71 L N 4.717 125.915 121.223 -0.041 0.000 2.642 71 L HA -0.048 4.292 4.340 0.000 0.000 0.236 71 L C 2.471 179.305 176.870 -0.059 0.000 1.169 71 L CA 0.910 55.712 54.840 -0.063 0.000 0.851 71 L CB -0.659 41.362 42.059 -0.063 0.000 0.968 71 L HN 0.840 nan 8.230 nan 0.000 0.453 72 A N -0.094 122.707 122.820 -0.031 0.000 1.968 72 A HA 0.067 4.387 4.320 0.000 0.000 0.217 72 A C 1.250 178.828 177.584 -0.010 0.000 1.169 72 A CA 0.341 52.369 52.037 -0.015 0.000 0.638 72 A CB -0.276 18.728 19.000 0.006 0.000 0.812 72 A HN 0.262 nan 8.150 nan 0.000 0.446 73 L N -1.173 120.039 121.223 -0.018 0.000 2.473 73 L HA 0.115 4.455 4.340 0.000 0.000 0.268 73 L C 1.634 178.461 176.870 -0.072 0.000 1.215 73 L CA -0.178 54.649 54.840 -0.023 0.000 0.823 73 L CB 0.135 42.162 42.059 -0.053 0.000 1.099 73 L HN 0.524 nan 8.230 nan 0.000 0.483 74 H N 1.965 120.947 119.070 -0.146 0.000 2.312 74 H HA -0.171 4.385 4.556 0.000 0.000 0.299 74 H C 1.876 176.989 175.328 -0.358 0.000 1.051 74 H CA 2.221 58.150 56.048 -0.199 0.000 1.227 74 H CB 0.015 29.688 29.762 -0.149 0.000 1.389 74 H HN 0.762 nan 8.280 nan 0.000 0.524 75 A N 1.098 123.672 122.820 -0.409 0.000 1.903 75 A HA -0.188 4.132 4.320 0.000 0.000 0.219 75 A C -0.050 177.216 177.584 -0.529 0.000 1.191 75 A CA 2.258 53.853 52.037 -0.735 0.000 0.638 75 A CB -1.780 17.036 19.000 -0.306 0.000 0.823 75 A HN 0.597 nan 8.150 nan 0.000 0.451 76 P HA -0.205 nan 4.420 nan 0.000 0.215 76 P C 1.963 179.132 177.300 -0.219 0.000 1.157 76 P CA 2.358 65.345 63.100 -0.189 0.000 0.868 76 P CB -0.475 31.158 31.700 -0.112 0.000 0.788 77 S N 0.266 115.814 115.700 -0.253 0.000 2.359 77 S HA -0.271 4.199 4.470 0.000 0.000 0.222 77 S C 2.209 176.656 174.600 -0.256 0.000 1.038 77 S CA 1.302 59.368 58.200 -0.224 0.000 1.051 77 S CB -1.570 61.501 63.200 -0.214 0.000 0.944 77 S HN 0.073 nan 8.310 nan 0.000 0.433 78 Q N 0.917 120.465 119.800 -0.419 0.000 2.173 78 Q HA -0.108 4.232 4.340 0.000 0.000 0.208 78 Q C 2.373 178.256 176.000 -0.194 0.000 0.989 78 Q CA 1.788 57.361 55.803 -0.383 0.000 0.872 78 Q CB -0.594 27.713 28.738 -0.718 0.000 0.909 78 Q HN 0.705 nan 8.270 nan 0.000 0.420 79 I N -0.306 120.154 120.570 -0.183 0.000 2.193 79 I HA -0.222 3.948 4.170 0.000 0.000 0.240 79 I C 2.348 178.443 176.117 -0.038 0.000 1.084 79 I CA 0.658 61.936 61.300 -0.036 0.000 1.365 79 I CB -0.279 37.728 38.000 0.012 0.000 1.064 79 I HN -0.053 nan 8.210 nan 0.000 0.410 80 V N 1.120 120.993 119.914 -0.067 0.000 2.332 80 V HA -0.333 3.787 4.120 0.000 0.000 0.248 80 V C 2.754 178.818 176.094 -0.051 0.000 1.055 80 V CA 1.873 64.140 62.300 -0.055 0.000 1.038 80 V CB -1.392 30.392 31.823 -0.064 0.000 0.651 80 V HN 0.510 nan 8.190 nan 0.000 0.450 81 A N 0.359 123.139 122.820 -0.068 0.000 1.915 81 A HA -0.282 4.038 4.320 0.000 0.000 0.220 81 A C 2.359 179.925 177.584 -0.030 0.000 1.198 81 A CA 2.877 54.881 52.037 -0.055 0.000 0.647 81 A CB -0.879 18.076 19.000 -0.074 0.000 0.825 81 A HN 0.675 nan 8.150 nan 0.000 0.456 82 A N -1.117 121.694 122.820 -0.015 0.000 2.072 82 A HA 0.218 4.538 4.320 0.000 0.000 0.216 82 A C 2.051 179.634 177.584 -0.001 0.000 1.156 82 A CA 0.929 52.969 52.037 0.005 0.000 0.701 82 A CB -0.413 18.609 19.000 0.036 0.000 0.816 82 A HN 0.494 nan 8.150 nan 0.000 0.458 83 I N -0.474 120.091 120.570 -0.009 0.000 2.202 83 I HA -0.216 3.954 4.170 0.000 0.000 0.242 83 I C 2.354 178.459 176.117 -0.020 0.000 1.091 83 I CA 1.117 62.408 61.300 -0.015 0.000 1.368 83 I CB -0.176 37.811 38.000 -0.022 0.000 1.058 83 I HN 0.184 nan 8.210 nan 0.000 0.410 84 K N 0.185 120.571 120.400 -0.024 0.000 2.097 84 K HA -0.143 4.177 4.320 0.000 0.000 0.206 84 K C 2.318 178.906 176.600 -0.020 0.000 1.049 84 K CA 1.313 57.584 56.287 -0.025 0.000 0.933 84 K CB -0.275 32.207 32.500 -0.030 0.000 0.717 84 K HN 0.207 nan 8.250 nan 0.000 0.442 85 S N 0.940 116.631 115.700 -0.016 0.000 2.335 85 S HA -0.152 4.318 4.470 0.000 0.000 0.217 85 S C 2.077 176.671 174.600 -0.009 0.000 1.032 85 S CA 1.278 59.472 58.200 -0.011 0.000 0.985 85 S CB -0.052 63.144 63.200 -0.007 0.000 0.896 85 S HN 0.182 nan 8.310 nan 0.000 0.445 86 R N 1.533 122.029 120.500 -0.007 0.000 2.120 86 R HA 0.192 4.532 4.340 0.000 0.000 0.234 86 R C 2.092 178.385 176.300 -0.010 0.000 1.123 86 R CA 1.771 57.867 56.100 -0.007 0.000 0.975 86 R CB -1.176 29.122 30.300 -0.004 0.000 0.866 86 R HN 0.404 nan 8.270 nan 0.000 0.446 87 A N 0.534 123.346 122.820 -0.014 0.000 1.877 87 A HA -0.140 4.180 4.320 0.000 0.000 0.216 87 A C 1.766 179.341 177.584 -0.015 0.000 1.186 87 A CA 1.821 53.848 52.037 -0.016 0.000 0.620 87 A CB -0.711 18.277 19.000 -0.020 0.000 0.822 87 A HN 0.392 nan 8.150 nan 0.000 0.443 88 D N -0.817 119.574 120.400 -0.016 0.000 2.133 88 D HA -0.202 4.438 4.640 0.000 0.000 0.195 88 D C 2.020 178.313 176.300 -0.012 0.000 0.997 88 D CA 1.612 55.603 54.000 -0.015 0.000 0.840 88 D CB -0.389 40.402 40.800 -0.015 0.000 0.947 88 D HN 0.675 nan 8.370 nan 0.000 0.452 89 Q N -0.384 119.410 119.800 -0.010 0.000 2.234 89 Q HA -0.099 4.241 4.340 0.000 0.000 0.206 89 Q C 1.615 177.610 176.000 -0.008 0.000 0.980 89 Q CA 0.885 56.683 55.803 -0.008 0.000 0.869 89 Q CB 0.047 28.782 28.738 -0.006 0.000 0.912 89 Q HN 0.319 nan 8.270 nan 0.000 0.436 90 L N -1.656 119.561 121.223 -0.010 0.000 2.640 90 L HA 0.310 4.650 4.340 0.000 0.000 0.230 90 L C 1.015 177.879 176.870 -0.011 0.000 1.123 90 L CA 0.272 55.106 54.840 -0.010 0.000 0.900 90 L CB 0.585 42.638 42.059 -0.010 0.000 1.146 90 L HN 0.344 nan 8.230 nan 0.000 0.484 91 G N 0.939 109.732 108.800 -0.012 0.000 2.182 91 G HA2 -0.196 3.764 3.960 0.000 0.000 0.248 91 G HA3 -0.196 3.764 3.960 0.000 0.000 0.248 91 G C 0.138 175.029 174.900 -0.015 0.000 1.042 91 G CA 0.107 45.200 45.100 -0.013 0.000 0.775 91 G HN 0.471 nan 8.290 nan 0.000 0.501 92 A N -0.006 122.804 122.820 -0.016 0.000 2.304 92 A HA 0.897 5.217 4.320 0.000 0.000 0.323 92 A C 0.608 178.179 177.584 -0.021 0.000 1.195 92 A CA 0.573 52.599 52.037 -0.019 0.000 0.826 92 A CB 1.051 20.039 19.000 -0.019 0.000 1.184 92 A HN 1.823 nan 8.150 nan 0.000 0.496 93 S N 0.765 116.451 115.700 -0.024 0.000 2.672 93 S HA 0.751 5.221 4.470 0.000 0.000 0.276 93 S C -0.382 174.201 174.600 -0.029 0.000 1.207 93 S CA -0.606 57.578 58.200 -0.026 0.000 1.002 93 S CB 1.433 64.616 63.200 -0.028 0.000 0.998 93 S HN 0.869 nan 8.310 nan 0.000 0.542 94 V N 1.247 121.143 119.914 -0.031 0.000 2.623 94 V HA 0.543 4.663 4.120 0.000 0.000 0.304 94 V C -0.837 175.235 176.094 -0.036 0.000 1.054 94 V CA -0.780 61.499 62.300 -0.034 0.000 0.882 94 V CB 1.812 33.614 31.823 -0.034 0.000 1.002 94 V HN 0.842 nan 8.190 nan 0.000 0.424 95 V N 6.762 126.652 119.914 -0.039 0.000 2.384 95 V HA 0.668 4.788 4.120 0.000 0.000 0.287 95 V C -0.362 175.705 176.094 -0.044 0.000 1.020 95 V CA -0.276 62.000 62.300 -0.040 0.000 0.850 95 V CB 1.850 33.650 31.823 -0.039 0.000 0.987 95 V HN 0.749 nan 8.190 nan 0.000 0.436 96 V N 6.357 126.244 119.914 -0.044 0.000 2.539 96 V HA 0.769 4.889 4.120 0.000 0.000 0.292 96 V C -0.021 176.044 176.094 -0.050 0.000 1.045 96 V CA 0.364 62.634 62.300 -0.049 0.000 0.945 96 V CB 2.072 33.865 31.823 -0.049 0.000 0.993 96 V HN 1.022 nan 8.190 nan 0.000 0.464 97 S N 7.053 122.719 115.700 -0.057 0.000 2.707 97 S HA 0.530 5.000 4.470 0.000 0.000 0.303 97 S C -0.690 173.862 174.600 -0.079 0.000 1.132 97 S CA -0.675 57.489 58.200 -0.059 0.000 1.046 97 S CB 1.023 64.191 63.200 -0.053 0.000 1.004 97 S HN 0.894 nan 8.310 nan 0.000 0.483 98 M N 5.337 124.890 119.600 -0.079 0.000 2.233 98 M HA 0.454 4.934 4.480 0.000 0.000 0.355 98 M C -0.781 175.436 176.300 -0.137 0.000 1.191 98 M CA -0.665 54.577 55.300 -0.097 0.000 1.101 98 M CB 0.943 33.501 32.600 -0.069 0.000 1.592 98 M HN 0.501 nan 8.290 nan 0.000 0.461 99 V N 2.620 122.403 119.914 -0.219 0.000 2.350 99 V HA 0.366 4.486 4.120 0.000 0.000 0.276 99 V C 0.120 176.100 176.094 -0.191 0.000 1.028 99 V CA -0.430 61.683 62.300 -0.312 0.000 0.860 99 V CB 0.762 32.127 31.823 -0.762 0.000 0.990 99 V HN 0.985 nan 8.190 nan 0.000 0.453 100 E N 2.764 122.901 120.200 -0.104 0.000 2.152 100 E HA 0.189 4.539 4.350 0.000 0.000 0.195 100 E C 0.637 177.241 176.600 0.008 0.000 0.934 100 E CA -0.233 56.148 56.400 -0.030 0.000 0.869 100 E CB 0.286 29.974 29.700 -0.020 0.000 0.842 100 E HN 0.660 nan 8.360 nan 0.000 0.472 101 R N 1.632 122.131 120.500 -0.002 0.000 2.758 101 R HA 0.088 4.428 4.340 0.000 0.000 0.263 101 R C -0.121 176.232 176.300 0.087 0.000 1.010 101 R CA 0.046 56.165 56.100 0.031 0.000 1.114 101 R CB 0.460 30.768 30.300 0.015 0.000 0.985 101 R HN 0.036 nan 8.270 nan 0.000 0.439 102 S N 0.350 116.115 115.700 0.108 0.000 2.632 102 S HA 0.645 5.115 4.470 0.000 0.000 0.271 102 S C 0.339 175.039 174.600 0.166 0.000 1.260 102 S CA -0.168 58.130 58.200 0.163 0.000 1.010 102 S CB 1.673 64.937 63.200 0.106 0.000 0.965 102 S HN 0.913 nan 8.310 nan 0.000 0.534 103 G N -0.290 108.625 108.800 0.193 0.000 2.710 103 G HA2 -0.151 3.809 3.960 0.000 0.000 0.668 103 G HA3 -0.151 3.809 3.960 0.000 0.000 0.668 103 G C 0.306 175.333 174.900 0.212 0.000 1.320 103 G CA -0.450 44.735 45.100 0.142 0.000 0.860 103 G HN 0.836 nan 8.290 nan 0.000 0.538 104 V N -0.333 119.664 119.914 0.139 0.000 2.407 104 V HA -0.017 4.103 4.120 0.000 0.000 0.245 104 V C 2.608 178.783 176.094 0.135 0.000 1.041 104 V CA 2.419 64.809 62.300 0.151 0.000 1.040 104 V CB -0.602 31.275 31.823 0.091 0.000 0.671 104 V HN 0.690 nan 8.190 nan 0.000 0.455 105 E N 0.860 121.114 120.200 0.091 0.000 2.171 105 E HA -0.224 4.126 4.350 0.000 0.000 0.197 105 E C 2.348 178.980 176.600 0.053 0.000 0.997 105 E CA 1.590 58.026 56.400 0.061 0.000 0.810 105 E CB -0.433 29.290 29.700 0.039 0.000 0.738 105 E HN 0.603 nan 8.360 nan 0.000 0.467 106 A N 0.651 123.511 122.820 0.067 0.000 1.877 106 A HA -0.210 4.110 4.320 0.000 0.000 0.216 106 A C 2.580 180.157 177.584 -0.012 0.000 1.186 106 A CA 1.586 53.635 52.037 0.020 0.000 0.620 106 A CB -1.100 17.912 19.000 0.019 0.000 0.822 106 A HN 0.443 nan 8.150 nan 0.000 0.443 107 C N -0.720 118.609 119.300 0.047 0.000 2.450 107 C HA 0.007 4.467 4.460 0.000 0.000 0.279 107 C C 2.657 177.687 174.990 0.067 0.000 1.335 107 C CA 1.191 60.231 59.018 0.036 0.000 1.749 107 C CB -1.057 26.850 27.740 0.279 0.000 1.963 107 C HN 0.512 nan 8.230 nan 0.000 0.501 108 K N 0.917 121.370 120.400 0.089 0.000 2.009 108 K HA -0.141 4.179 4.320 0.000 0.000 0.210 108 K C 2.288 178.932 176.600 0.074 0.000 1.049 108 K CA 1.818 58.156 56.287 0.083 0.000 0.929 108 K CB -0.786 31.759 32.500 0.074 0.000 0.714 108 K HN 0.574 nan 8.250 nan 0.000 0.440 109 A N 1.311 124.156 122.820 0.042 0.000 1.908 109 A HA -0.164 4.156 4.320 0.000 0.000 0.218 109 A C 2.399 180.017 177.584 0.057 0.000 1.181 109 A CA 2.277 54.332 52.037 0.030 0.000 0.627 109 A CB -0.688 18.300 19.000 -0.020 0.000 0.818 109 A HN 0.382 nan 8.150 nan 0.000 0.445 110 A N -0.446 122.380 122.820 0.009 0.000 1.873 110 A HA -0.093 4.228 4.320 0.000 0.000 0.218 110 A C 2.245 179.835 177.584 0.010 0.000 1.193 110 A CA 2.121 54.149 52.037 -0.015 0.000 0.629 110 A CB -1.186 17.767 19.000 -0.078 0.000 0.826 110 A HN 0.513 nan 8.150 nan 0.000 0.447 111 V N 0.345 120.273 119.914 0.022 0.000 2.332 111 V HA -0.324 3.796 4.120 0.000 0.000 0.248 111 V C 2.565 178.682 176.094 0.038 0.000 1.055 111 V CA 2.320 64.632 62.300 0.020 0.000 1.038 111 V CB -1.173 30.672 31.823 0.036 0.000 0.651 111 V HN 0.829 nan 8.190 nan 0.000 0.450 112 H N 2.268 121.332 119.070 -0.009 0.000 2.265 112 H HA -0.203 4.353 4.556 0.000 0.000 0.295 112 H C 2.072 177.391 175.328 -0.015 0.000 1.084 112 H CA 2.269 58.312 56.048 -0.008 0.000 1.261 112 H CB -0.433 29.326 29.762 -0.004 0.000 1.360 112 H HN 0.648 nan 8.280 nan 0.000 0.487 113 N N 0.508 119.300 118.700 0.153 0.000 2.449 113 N HA -0.076 4.664 4.740 0.000 0.000 0.191 113 N C 1.517 177.011 175.510 -0.027 0.000 1.161 113 N CA 0.123 53.211 53.050 0.063 0.000 0.863 113 N CB -0.094 38.477 38.487 0.139 0.000 0.980 113 N HN 0.270 nan 8.380 nan 0.000 0.458 114 L N 0.080 121.277 121.223 -0.044 0.000 2.513 114 L HA 0.239 4.580 4.340 0.000 0.000 0.222 114 L C 1.738 178.563 176.870 -0.075 0.000 1.096 114 L CA 0.372 55.180 54.840 -0.053 0.000 0.857 114 L CB -0.191 41.840 42.059 -0.047 0.000 1.026 114 L HN 0.048 nan 8.230 nan 0.000 0.469 115 L N -0.787 120.369 121.223 -0.111 0.000 2.202 115 L HA 0.172 4.512 4.340 0.000 0.000 0.205 115 L C 2.588 179.380 176.870 -0.130 0.000 1.083 115 L CA 1.489 56.257 54.840 -0.120 0.000 0.790 115 L CB -1.634 40.337 42.059 -0.146 0.000 0.942 115 L HN 0.252 nan 8.230 nan 0.000 0.452 116 A N -0.590 122.128 122.820 -0.169 0.000 1.908 116 A HA -0.246 4.074 4.320 0.000 0.000 0.218 116 A C 2.030 179.568 177.584 -0.077 0.000 1.181 116 A CA 1.445 53.405 52.037 -0.129 0.000 0.627 116 A CB -0.474 18.453 19.000 -0.122 0.000 0.818 116 A HN 0.561 nan 8.150 nan 0.000 0.445 117 Q N -1.459 118.301 119.800 -0.066 0.000 2.541 117 Q HA -0.029 4.311 4.340 0.000 0.000 0.215 117 Q C -0.255 175.716 176.000 -0.049 0.000 0.977 117 Q CA 0.182 55.955 55.803 -0.050 0.000 0.934 117 Q CB 0.071 28.782 28.738 -0.045 0.000 0.988 117 Q HN 0.418 nan 8.270 nan 0.000 0.521 118 R N -0.035 120.431 120.500 -0.056 0.000 3.423 118 R HA -0.132 4.208 4.340 0.000 0.000 0.271 118 R C -0.131 176.144 176.300 -0.042 0.000 1.093 118 R CA 0.744 56.815 56.100 -0.048 0.000 0.730 118 R CB -2.917 27.358 30.300 -0.041 0.000 1.190 118 R HN 0.332 nan 8.270 nan 0.000 0.437 119 V N -0.819 119.068 119.914 -0.045 0.000 3.032 119 V HA 0.166 4.286 4.120 0.000 0.000 0.307 119 V C 1.350 177.422 176.094 -0.036 0.000 1.097 119 V CA 0.504 62.779 62.300 -0.041 0.000 1.191 119 V CB 1.608 33.403 31.823 -0.046 0.000 0.964 119 V HN 0.455 nan 8.190 nan 0.000 0.494 120 S N 2.073 117.754 115.700 -0.032 0.000 2.738 120 S HA 0.655 5.125 4.470 0.000 0.000 0.227 120 S C 0.522 175.106 174.600 -0.027 0.000 1.311 120 S CA 0.082 58.266 58.200 -0.026 0.000 1.249 120 S CB -0.831 62.356 63.200 -0.022 0.000 1.030 120 S HN 2.681 nan 8.310 nan 0.000 0.512 121 G N 1.172 109.952 108.800 -0.033 0.000 2.742 121 G HA2 0.160 4.120 3.960 0.000 0.000 0.686 121 G HA3 0.160 4.120 3.960 0.000 0.000 0.686 121 G C -1.137 173.730 174.900 -0.055 0.000 1.220 121 G CA -0.702 44.375 45.100 -0.038 0.000 0.783 121 G HN 1.179 nan 8.290 nan 0.000 0.646 122 L N -0.279 120.898 121.223 -0.078 0.000 2.401 122 L HA 0.864 5.204 4.340 0.000 0.000 0.266 122 L C 0.106 176.885 176.870 -0.152 0.000 0.991 122 L CA -1.432 53.345 54.840 -0.105 0.000 0.818 122 L CB 2.179 44.173 42.059 -0.109 0.000 1.321 122 L HN 0.491 nan 8.230 nan 0.000 0.413 123 I N 3.972 124.462 120.570 -0.135 0.000 2.312 123 I HA 0.280 4.450 4.170 0.000 0.000 0.291 123 I C -0.227 175.779 176.117 -0.186 0.000 1.031 123 I CA -0.332 60.878 61.300 -0.150 0.000 1.293 123 I CB 1.255 39.203 38.000 -0.086 0.000 1.403 123 I HN 0.451 nan 8.210 nan 0.000 0.484 124 I N 5.976 126.358 120.570 -0.313 0.000 2.310 124 I HA 0.148 4.318 4.170 0.000 0.000 0.287 124 I C 0.219 176.292 176.117 -0.072 0.000 1.073 124 I CA 0.049 61.184 61.300 -0.275 0.000 1.216 124 I CB 0.187 37.824 38.000 -0.604 0.000 1.415 124 I HN 0.657 nan 8.210 nan 0.000 0.480 125 N N 6.273 124.977 118.700 0.006 0.000 3.229 125 N HA 0.155 4.895 4.740 0.000 0.000 0.275 125 N C -1.392 174.228 175.510 0.182 0.000 1.225 125 N CA -0.299 52.798 53.050 0.079 0.000 1.119 125 N CB 0.462 38.974 38.487 0.042 0.000 1.392 125 N HN 0.429 nan 8.380 nan 0.000 0.520 126 Y N 2.525 122.855 120.300 0.049 0.000 2.470 126 Y HA 0.447 4.997 4.550 0.000 0.000 0.341 126 Y C -2.622 173.341 175.900 0.105 0.000 1.021 126 Y CA -2.475 55.665 58.100 0.067 0.000 1.025 126 Y CB 1.778 40.274 38.460 0.060 0.000 1.266 126 Y HN 0.299 nan 8.280 nan 0.000 0.448 127 P HA 0.204 nan 4.420 nan 0.000 0.271 127 P C -1.298 175.801 177.300 -0.336 0.000 1.226 127 P CA 0.156 63.110 63.100 -0.243 0.000 0.765 127 P CB 1.086 32.667 31.700 -0.197 0.000 0.835 128 L N 3.837 124.984 121.223 -0.127 0.000 2.516 128 L HA 0.335 4.676 4.340 0.000 0.000 0.267 128 L C -0.090 176.738 176.870 -0.071 0.000 0.957 128 L CA -0.474 54.317 54.840 -0.082 0.000 0.860 128 L CB 1.486 43.563 42.059 0.029 0.000 1.265 128 L HN 0.213 nan 8.230 nan 0.000 0.403 129 D N 1.524 121.883 120.400 -0.068 0.000 2.368 129 D HA 0.080 4.720 4.640 0.000 0.000 0.240 129 D C 0.739 176.996 176.300 -0.073 0.000 1.169 129 D CA -0.116 53.847 54.000 -0.061 0.000 0.906 129 D CB 0.921 41.694 40.800 -0.047 0.000 1.187 129 D HN 0.454 nan 8.370 nan 0.000 0.435 130 D N 0.612 120.968 120.400 -0.073 0.000 2.127 130 D HA -0.202 4.438 4.640 0.000 0.000 0.190 130 D C 1.732 177.976 176.300 -0.093 0.000 1.000 130 D CA 1.425 55.370 54.000 -0.092 0.000 0.839 130 D CB -0.098 40.661 40.800 -0.069 0.000 0.955 130 D HN 0.454 nan 8.370 nan 0.000 0.446 131 Q N -0.149 119.615 119.800 -0.060 0.000 2.226 131 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 131 Q C 1.431 177.407 176.000 -0.040 0.000 0.975 131 Q CA 0.954 56.730 55.803 -0.046 0.000 0.866 131 Q CB 0.192 28.914 28.738 -0.028 0.000 0.915 131 Q HN 0.297 nan 8.270 nan 0.000 0.440 132 D N -0.185 120.192 120.400 -0.037 0.000 2.137 132 D HA -0.069 4.571 4.640 0.000 0.000 0.202 132 D C 1.748 178.035 176.300 -0.022 0.000 0.970 132 D CA 1.083 55.078 54.000 -0.008 0.000 0.837 132 D CB -0.111 40.692 40.800 0.006 0.000 0.981 132 D HN 0.228 nan 8.370 nan 0.000 0.475 133 A N 1.637 124.391 122.820 -0.110 0.000 1.917 133 A HA -0.181 4.139 4.320 0.000 0.000 0.219 133 A C 2.279 179.674 177.584 -0.315 0.000 1.182 133 A CA 1.094 52.940 52.037 -0.318 0.000 0.633 133 A CB -0.668 18.033 19.000 -0.499 0.000 0.819 133 A HN 0.198 nan 8.150 nan 0.000 0.448 134 I N -0.515 119.946 120.570 -0.181 0.000 2.315 134 I HA -0.208 3.962 4.170 0.000 0.000 0.248 134 I C 2.861 178.966 176.117 -0.020 0.000 1.117 134 I CA 1.393 62.630 61.300 -0.104 0.000 1.404 134 I CB -1.264 36.694 38.000 -0.070 0.000 1.071 134 I HN 0.359 nan 8.210 nan 0.000 0.419 135 A N 0.852 123.672 122.820 0.001 0.000 1.969 135 A HA -0.062 4.259 4.320 0.000 0.000 0.218 135 A C 2.510 180.144 177.584 0.083 0.000 1.169 135 A CA 1.205 53.265 52.037 0.038 0.000 0.635 135 A CB -0.675 18.346 19.000 0.035 0.000 0.810 135 A HN 0.246 nan 8.150 nan 0.000 0.445 136 V N 0.220 120.211 119.914 0.130 0.000 2.283 136 V HA -0.213 3.907 4.120 0.000 0.000 0.243 136 V C 2.586 178.843 176.094 0.271 0.000 1.039 136 V CA 2.253 64.692 62.300 0.232 0.000 1.016 136 V CB -0.690 31.357 31.823 0.374 0.000 0.650 136 V HN 0.794 nan 8.190 nan 0.000 0.449 137 E N 1.596 122.011 120.200 0.359 0.000 2.147 137 E HA -0.272 4.079 4.350 0.000 0.000 0.199 137 E C 1.941 178.629 176.600 0.146 0.000 1.005 137 E CA 2.218 58.798 56.400 0.299 0.000 0.810 137 E CB -0.530 29.304 29.700 0.223 0.000 0.736 137 E HN 0.507 nan 8.360 nan 0.000 0.460 138 A N 0.995 123.875 122.820 0.100 0.000 1.858 138 A HA 0.012 4.332 4.320 0.000 0.000 0.216 138 A C 2.539 180.161 177.584 0.064 0.000 1.190 138 A CA 2.254 54.330 52.037 0.066 0.000 0.617 138 A CB -1.250 17.779 19.000 0.048 0.000 0.827 138 A HN 0.503 nan 8.150 nan 0.000 0.443 139 A N -1.251 121.614 122.820 0.074 0.000 2.131 139 A HA -0.091 4.229 4.320 0.000 0.000 0.220 139 A C 1.341 178.955 177.584 0.050 0.000 1.158 139 A CA 1.126 53.202 52.037 0.065 0.000 0.665 139 A CB -1.204 17.843 19.000 0.078 0.000 0.795 139 A HN 0.553 nan 8.150 nan 0.000 0.460 140 C N 2.703 122.036 119.300 0.055 0.000 2.896 140 C HA 0.259 4.720 4.460 0.000 0.000 0.499 140 C C 0.735 175.739 174.990 0.022 0.000 1.022 140 C CA -0.542 58.494 59.018 0.031 0.000 1.127 140 C CB -2.493 25.270 27.740 0.038 0.000 1.452 140 C HN 0.499 nan 8.230 nan 0.000 0.580 141 T N 3.492 118.054 114.554 0.013 0.000 2.831 141 T HA 0.033 4.383 4.350 0.000 0.000 0.291 141 T C 0.908 175.610 174.700 0.003 0.000 0.981 141 T CA 0.174 62.280 62.100 0.009 0.000 1.174 141 T CB 0.016 68.886 68.868 0.004 0.000 0.929 141 T HN 0.760 nan 8.240 nan 0.000 0.532 142 N N -1.257 117.448 118.700 0.008 0.000 2.815 142 N HA -0.176 4.565 4.740 0.000 0.000 0.247 142 N C -0.004 175.508 175.510 0.002 0.000 1.030 142 N CA 1.329 54.381 53.050 0.005 0.000 0.881 142 N CB -2.048 36.439 38.487 -0.000 0.000 1.134 142 N HN 0.795 nan 8.380 nan 0.000 0.582 143 V N -3.292 116.624 119.914 0.003 0.000 2.604 143 V HA 0.808 4.928 4.120 0.000 0.000 0.305 143 V C -2.600 173.497 176.094 0.005 0.000 1.043 143 V CA -2.213 60.085 62.300 -0.003 0.000 0.888 143 V CB 2.509 34.323 31.823 -0.015 0.000 0.995 143 V HN -0.217 nan 8.190 nan 0.000 0.429 144 P HA 0.530 nan 4.420 nan 0.000 0.276 144 P C -0.414 176.886 177.300 -0.000 0.000 1.235 144 P CA 0.188 63.296 63.100 0.013 0.000 0.772 144 P CB 1.134 32.839 31.700 0.008 0.000 0.871 145 A N 3.525 126.363 122.820 0.028 0.000 2.312 145 A HA 0.646 4.967 4.320 0.000 0.000 0.326 145 A C -1.030 176.556 177.584 0.002 0.000 1.172 145 A CA -0.545 51.468 52.037 -0.040 0.000 0.821 145 A CB 0.354 19.351 19.000 -0.005 0.000 1.166 145 A HN 0.548 nan 8.150 nan 0.000 0.493 146 L N 2.469 123.624 121.223 -0.113 0.000 2.343 146 L HA 0.709 5.049 4.340 0.000 0.000 0.278 146 L C -1.574 175.234 176.870 -0.103 0.000 0.996 146 L CA -0.299 54.534 54.840 -0.013 0.000 0.831 146 L CB 0.613 42.662 42.059 -0.017 0.000 1.232 146 L HN 0.556 nan 8.230 nan 0.000 0.413 147 F N 5.065 125.022 119.950 0.012 0.000 2.379 147 F HA 0.431 4.958 4.527 0.000 0.000 0.332 147 F C 0.949 176.760 175.800 0.017 0.000 1.096 147 F CA -0.361 57.651 58.000 0.021 0.000 1.105 147 F CB 1.300 40.313 39.000 0.023 0.000 1.189 147 F HN 0.370 nan 8.300 nan 0.000 0.515 148 L N 0.808 122.139 121.223 0.181 0.000 2.993 148 L HA 0.208 4.548 4.340 0.000 0.000 0.264 148 L C -0.061 176.885 176.870 0.126 0.000 1.154 148 L CA 0.382 55.290 54.840 0.113 0.000 0.972 148 L CB 0.429 42.527 42.059 0.065 0.000 1.373 148 L HN 0.516 nan 8.230 nan 0.000 0.564 149 D N 1.120 121.612 120.400 0.153 0.000 2.938 149 D HA 0.270 4.910 4.640 0.000 0.000 0.369 149 D C -0.417 175.936 176.300 0.087 0.000 1.301 149 D CA 0.142 54.209 54.000 0.112 0.000 0.805 149 D CB 0.553 41.412 40.800 0.099 0.000 1.161 149 D HN -0.019 nan 8.370 nan 0.000 0.474 150 V N -2.520 117.444 119.914 0.085 0.000 3.155 150 V HA 0.745 4.865 4.120 0.000 0.000 0.313 150 V C 0.336 176.436 176.094 0.012 0.000 1.162 150 V CA -0.929 61.385 62.300 0.023 0.000 1.048 150 V CB 1.438 33.250 31.823 -0.019 0.000 1.092 150 V HN 0.029 nan 8.190 nan 0.000 0.447 151 S N 0.210 115.900 115.700 -0.016 0.000 2.617 151 S HA 0.224 4.694 4.470 0.000 0.000 0.269 151 S C 0.963 175.583 174.600 0.034 0.000 1.292 151 S CA 0.270 58.470 58.200 -0.001 0.000 1.010 151 S CB 0.977 64.164 63.200 -0.022 0.000 0.944 151 S HN 1.049 nan 8.310 nan 0.000 0.536 152 D N 2.370 122.824 120.400 0.090 0.000 2.182 152 D HA -0.196 4.444 4.640 0.000 0.000 0.201 152 D C 1.434 177.758 176.300 0.040 0.000 0.986 152 D CA 1.441 55.489 54.000 0.081 0.000 0.847 152 D CB -0.470 40.400 40.800 0.116 0.000 0.942 152 D HN 0.717 nan 8.370 nan 0.000 0.467 153 Q N 0.063 119.882 119.800 0.032 0.000 2.311 153 Q HA 0.040 4.380 4.340 0.000 0.000 0.203 153 Q C 0.254 176.246 176.000 -0.014 0.000 0.954 153 Q CA 0.597 56.406 55.803 0.010 0.000 0.885 153 Q CB -0.015 28.730 28.738 0.011 0.000 0.963 153 Q HN 0.192 nan 8.270 nan 0.000 0.471 154 T N 4.053 118.590 114.554 -0.028 0.000 2.829 154 T HA 0.053 4.403 4.350 0.000 0.000 0.293 154 T C -2.149 172.512 174.700 -0.066 0.000 0.970 154 T CA -0.849 61.212 62.100 -0.065 0.000 1.168 154 T CB 0.625 69.431 68.868 -0.104 0.000 0.911 154 T HN 0.098 nan 8.240 nan 0.000 0.535 155 P HA 0.192 nan 4.420 nan 0.000 0.220 155 P C -0.284 176.978 177.300 -0.064 0.000 1.778 155 P CA -0.171 62.898 63.100 -0.051 0.000 0.912 155 P CB -0.491 31.185 31.700 -0.040 0.000 1.861 156 I N -2.298 118.224 120.570 -0.081 0.000 3.516 156 I HA 0.517 4.687 4.170 0.000 0.000 0.302 156 I C -0.739 175.391 176.117 0.022 0.000 1.143 156 I CA -1.671 59.596 61.300 -0.056 0.000 1.003 156 I CB 0.794 38.673 38.000 -0.200 0.000 1.347 156 I HN -0.236 nan 8.210 nan 0.000 0.486 157 N N 2.482 121.249 118.700 0.111 0.000 2.475 157 N HA 0.340 5.080 4.740 0.000 0.000 0.267 157 N C -0.521 175.091 175.510 0.171 0.000 1.169 157 N CA 0.109 53.235 53.050 0.126 0.000 0.947 157 N CB 0.702 39.268 38.487 0.132 0.000 1.061 157 N HN 0.698 nan 8.380 nan 0.000 0.466 158 S N 1.140 116.900 115.700 0.100 0.000 2.543 158 S HA 0.586 5.056 4.470 0.000 0.000 0.271 158 S C -0.695 173.931 174.600 0.044 0.000 1.148 158 S CA -0.965 57.295 58.200 0.100 0.000 0.914 158 S CB 1.130 64.381 63.200 0.084 0.000 1.096 158 S HN 0.371 nan 8.310 nan 0.000 0.471 159 I N 3.434 124.019 120.570 0.024 0.000 2.406 159 I HA 0.574 4.744 4.170 0.000 0.000 0.290 159 I C -0.526 175.566 176.117 -0.042 0.000 0.999 159 I CA -0.974 60.303 61.300 -0.040 0.000 1.124 159 I CB 1.503 39.452 38.000 -0.086 0.000 1.289 159 I HN 0.819 nan 8.210 nan 0.000 0.441 160 I N 1.178 121.717 120.570 -0.052 0.000 2.969 160 I HA 0.564 4.734 4.170 0.000 0.000 0.307 160 I C -0.976 175.098 176.117 -0.072 0.000 1.149 160 I CA -0.880 60.418 61.300 -0.004 0.000 1.008 160 I CB 2.019 40.087 38.000 0.114 0.000 1.232 160 I HN 0.180 nan 8.210 nan 0.000 0.435 161 F N 1.364 121.367 119.950 0.089 0.000 2.450 161 F HA 0.212 4.739 4.527 0.000 0.000 0.339 161 F C 1.435 177.293 175.800 0.096 0.000 1.146 161 F CA 0.169 58.211 58.000 0.070 0.000 1.267 161 F CB 1.168 40.207 39.000 0.065 0.000 1.178 161 F HN 0.552 nan 8.300 nan 0.000 0.585 162 S N 1.777 117.623 115.700 0.244 0.000 2.686 162 S HA -0.003 4.467 4.470 0.000 0.000 0.324 162 S C 0.990 175.654 174.600 0.108 0.000 1.172 162 S CA -0.509 57.743 58.200 0.087 0.000 1.127 162 S CB -0.779 62.443 63.200 0.036 0.000 1.338 162 S HN 0.688 nan 8.310 nan 0.000 0.547 163 H N 2.392 121.542 119.070 0.134 0.000 2.462 163 H HA 0.143 4.699 4.556 0.000 0.000 0.292 163 H C 1.770 177.143 175.328 0.075 0.000 1.049 163 H CA 1.236 57.339 56.048 0.093 0.000 1.334 163 H CB -0.182 29.572 29.762 -0.014 0.000 1.404 163 H HN 0.590 nan 8.280 nan 0.000 0.544 164 E N 0.936 120.902 120.200 -0.389 0.000 2.049 164 E HA -0.195 4.155 4.350 0.000 0.000 0.198 164 E C 1.590 178.183 176.600 -0.011 0.000 1.007 164 E CA 1.855 58.191 56.400 -0.107 0.000 0.809 164 E CB -0.213 29.401 29.700 -0.143 0.000 0.749 164 E HN 0.520 nan 8.360 nan 0.000 0.450 165 D N -0.879 119.499 120.400 -0.036 0.000 2.117 165 D HA -0.096 4.544 4.640 0.000 0.000 0.197 165 D C 1.865 178.150 176.300 -0.025 0.000 0.987 165 D CA 1.342 55.312 54.000 -0.049 0.000 0.829 165 D CB -0.745 40.040 40.800 -0.026 0.000 0.961 165 D HN 0.361 nan 8.370 nan 0.000 0.460 166 G N 0.630 109.475 108.800 0.075 0.000 2.491 166 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 166 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 166 G C 1.714 176.746 174.900 0.220 0.000 1.180 166 G CA 2.372 47.569 45.100 0.161 0.000 0.774 166 G HN 0.413 nan 8.290 nan 0.000 0.562 167 T N -1.216 113.450 114.554 0.188 0.000 2.904 167 T HA 0.019 4.369 4.350 0.000 0.000 0.267 167 T C 2.171 176.942 174.700 0.117 0.000 1.059 167 T CA 1.141 63.363 62.100 0.204 0.000 1.137 167 T CB -0.101 68.812 68.868 0.075 0.000 0.879 167 T HN 0.308 nan 8.240 nan 0.000 0.467 168 R N 0.449 120.818 120.500 -0.218 0.000 2.096 168 R HA -0.052 4.288 4.340 0.000 0.000 0.229 168 R C 2.326 178.514 176.300 -0.186 0.000 1.134 168 R CA 1.278 57.014 56.100 -0.608 0.000 0.917 168 R CB -0.636 29.133 30.300 -0.884 0.000 0.832 168 R HN 0.222 nan 8.270 nan 0.000 0.430 169 L N 0.358 121.513 121.223 -0.114 0.000 2.082 169 L HA -0.253 4.087 4.340 0.000 0.000 0.223 169 L C 2.398 179.285 176.870 0.030 0.000 1.086 169 L CA 2.496 57.310 54.840 -0.043 0.000 0.793 169 L CB -1.827 40.194 42.059 -0.064 0.000 0.896 169 L HN 0.588 nan 8.230 nan 0.000 0.441 170 G N -1.576 107.280 108.800 0.093 0.000 2.434 170 G HA2 -0.136 3.824 3.960 0.000 0.000 0.214 170 G HA3 -0.136 3.824 3.960 0.000 0.000 0.214 170 G C 1.726 176.725 174.900 0.164 0.000 1.202 170 G CA 1.000 46.191 45.100 0.153 0.000 0.788 170 G HN 0.282 nan 8.290 nan 0.000 0.539 171 V N 0.767 120.781 119.914 0.166 0.000 2.255 171 V HA -0.183 3.937 4.120 0.000 0.000 0.247 171 V C 2.557 178.719 176.094 0.113 0.000 1.051 171 V CA 2.248 64.629 62.300 0.135 0.000 1.018 171 V CB -0.598 31.351 31.823 0.209 0.000 0.641 171 V HN 0.475 nan 8.190 nan 0.000 0.445 172 E N -1.208 119.047 120.200 0.090 0.000 2.331 172 E HA -0.269 4.081 4.350 0.000 0.000 0.199 172 E C 1.955 178.618 176.600 0.105 0.000 1.008 172 E CA 1.361 57.806 56.400 0.076 0.000 0.843 172 E CB -0.002 29.709 29.700 0.018 0.000 0.761 172 E HN 0.862 nan 8.360 nan 0.000 0.507 173 H N -0.645 118.438 119.070 0.021 0.000 2.334 173 H HA 0.106 4.662 4.556 0.000 0.000 0.315 173 H C 2.007 177.360 175.328 0.042 0.000 1.056 173 H CA 0.680 56.742 56.048 0.023 0.000 1.418 173 H CB -0.293 29.476 29.762 0.012 0.000 1.464 173 H HN 0.016 nan 8.280 nan 0.000 0.587 174 L N 0.274 121.516 121.223 0.031 0.000 2.103 174 L HA -0.234 4.106 4.340 0.000 0.000 0.215 174 L C 2.535 179.437 176.870 0.053 0.000 1.080 174 L CA 1.491 56.309 54.840 -0.037 0.000 0.764 174 L CB -0.476 41.537 42.059 -0.075 0.000 0.890 174 L HN 0.327 nan 8.230 nan 0.000 0.435 175 V N -0.432 119.510 119.914 0.046 0.000 2.453 175 V HA -0.170 3.950 4.120 0.000 0.000 0.247 175 V C 2.498 178.608 176.094 0.026 0.000 1.048 175 V CA 1.670 64.008 62.300 0.063 0.000 1.049 175 V CB 0.033 31.895 31.823 0.065 0.000 0.672 175 V HN 0.454 nan 8.190 nan 0.000 0.457 176 A N -0.645 122.169 122.820 -0.011 0.000 2.121 176 A HA -0.007 4.313 4.320 0.000 0.000 0.218 176 A C 1.822 179.369 177.584 -0.061 0.000 1.154 176 A CA 0.970 52.988 52.037 -0.032 0.000 0.679 176 A CB -0.322 18.658 19.000 -0.033 0.000 0.795 176 A HN 0.453 nan 8.150 nan 0.000 0.458 177 L N -0.613 120.567 121.223 -0.071 0.000 2.612 177 L HA 0.171 4.511 4.340 0.000 0.000 0.230 177 L C 1.237 178.053 176.870 -0.091 0.000 1.140 177 L CA 1.211 56.015 54.840 -0.060 0.000 0.896 177 L CB -1.465 40.587 42.059 -0.012 0.000 1.065 177 L HN 0.605 nan 8.230 nan 0.000 0.447 178 G N 1.126 109.886 108.800 -0.067 0.000 2.462 178 G HA2 -0.242 3.718 3.960 0.000 0.000 0.283 178 G HA3 -0.242 3.718 3.960 0.000 0.000 0.283 178 G C -0.144 174.620 174.900 -0.226 0.000 1.043 178 G CA -0.082 44.952 45.100 -0.111 0.000 1.300 178 G HN 0.456 nan 8.290 nan 0.000 0.518 179 H N 0.034 119.085 119.070 -0.032 0.000 2.679 179 H HA 0.473 5.029 4.556 0.000 0.000 0.360 179 H C 0.724 176.042 175.328 -0.017 0.000 1.105 179 H CA -0.442 55.590 56.048 -0.027 0.000 1.196 179 H CB 2.263 32.005 29.762 -0.034 0.000 1.636 179 H HN 0.498 nan 8.280 nan 0.000 0.531 180 Q N 0.545 120.407 119.800 0.102 0.000 2.445 180 Q HA 0.092 4.432 4.340 0.000 0.000 0.257 180 Q C -0.080 175.951 176.000 0.051 0.000 0.806 180 Q CA -0.011 55.828 55.803 0.060 0.000 0.987 180 Q CB 1.235 29.990 28.738 0.028 0.000 1.248 180 Q HN 0.410 nan 8.270 nan 0.000 0.542 181 Q N 1.352 121.187 119.800 0.058 0.000 2.664 181 Q HA 0.258 4.598 4.340 0.000 0.000 0.223 181 Q C -0.795 175.224 176.000 0.031 0.000 1.298 181 Q CA 0.471 56.296 55.803 0.037 0.000 0.965 181 Q CB 0.184 28.940 28.738 0.031 0.000 1.510 181 Q HN 0.330 nan 8.270 nan 0.000 0.567 182 I N 0.810 121.377 120.570 -0.004 0.000 2.493 182 I HA 0.524 4.694 4.170 0.000 0.000 0.298 182 I C -0.021 176.046 176.117 -0.084 0.000 0.998 182 I CA -0.753 60.510 61.300 -0.061 0.000 1.137 182 I CB 1.869 39.821 38.000 -0.079 0.000 1.310 182 I HN 0.342 nan 8.210 nan 0.000 0.445 183 A N 6.678 129.423 122.820 -0.125 0.000 2.322 183 A HA 0.936 5.256 4.320 0.000 0.000 0.327 183 A C -0.976 176.467 177.584 -0.234 0.000 1.134 183 A CA -0.591 51.365 52.037 -0.135 0.000 0.831 183 A CB 1.129 20.067 19.000 -0.104 0.000 1.288 183 A HN 0.636 nan 8.150 nan 0.000 0.472 184 L N 0.396 121.487 121.223 -0.221 0.000 2.362 184 L HA 0.614 4.954 4.340 0.000 0.000 0.271 184 L C -1.304 175.445 176.870 -0.201 0.000 1.002 184 L CA -0.810 53.824 54.840 -0.343 0.000 0.818 184 L CB 1.901 43.783 42.059 -0.295 0.000 1.298 184 L HN 0.535 nan 8.230 nan 0.000 0.420 185 L N 2.654 123.752 121.223 -0.207 0.000 2.415 185 L HA 0.790 5.130 4.340 0.000 0.000 0.268 185 L C -0.293 176.649 176.870 0.121 0.000 0.984 185 L CA -0.226 54.588 54.840 -0.044 0.000 0.853 185 L CB 1.200 43.234 42.059 -0.042 0.000 1.215 185 L HN 0.717 nan 8.230 nan 0.000 0.419 186 A N 3.039 125.929 122.820 0.116 0.000 2.269 186 A HA 0.889 5.209 4.320 0.000 0.000 0.327 186 A C 0.440 177.924 177.584 -0.167 0.000 1.112 186 A CA -0.071 52.039 52.037 0.122 0.000 0.865 186 A CB 0.585 19.643 19.000 0.096 0.000 1.227 186 A HN 0.834 nan 8.150 nan 0.000 0.498 187 G N -0.390 108.173 108.800 -0.395 0.000 2.684 187 G HA2 0.482 4.442 3.960 0.000 0.000 0.255 187 G HA3 0.482 4.442 3.960 0.000 0.000 0.255 187 G C -2.494 171.992 174.900 -0.690 0.000 1.219 187 G CA -1.081 43.405 45.100 -1.022 0.000 0.901 187 G HN 0.562 nan 8.290 nan 0.000 0.548 188 P HA 0.039 nan 4.420 nan 0.000 0.267 188 P C 0.688 177.847 177.300 -0.236 0.000 1.209 188 P CA -0.428 62.439 63.100 -0.389 0.000 0.763 188 P CB 1.328 32.836 31.700 -0.319 0.000 0.816 189 L N 3.849 124.983 121.223 -0.147 0.000 2.450 189 L HA -0.165 4.175 4.340 0.000 0.000 0.224 189 L C 2.531 179.364 176.870 -0.061 0.000 1.149 189 L CA 1.878 56.661 54.840 -0.095 0.000 0.816 189 L CB -1.224 40.797 42.059 -0.064 0.000 0.932 189 L HN 0.441 nan 8.230 nan 0.000 0.449 190 S N -2.316 113.354 115.700 -0.049 0.000 2.399 190 S HA -0.100 4.370 4.470 0.000 0.000 0.231 190 S C 1.361 175.954 174.600 -0.012 0.000 1.022 190 S CA 0.750 58.935 58.200 -0.025 0.000 0.983 190 S CB -0.471 62.726 63.200 -0.005 0.000 0.803 190 S HN 0.434 nan 8.310 nan 0.000 0.480 191 S N 0.578 116.298 115.700 0.033 0.000 2.499 191 S HA 0.360 4.830 4.470 0.000 0.000 0.275 191 S C 1.187 175.817 174.600 0.050 0.000 1.257 191 S CA -0.560 57.702 58.200 0.104 0.000 1.050 191 S CB 1.045 64.460 63.200 0.359 0.000 0.937 191 S HN 0.251 nan 8.310 nan 0.000 0.490 192 V N 5.386 125.306 119.914 0.010 0.000 2.231 192 V HA -0.157 3.963 4.120 0.000 0.000 0.248 192 V C 2.770 178.842 176.094 -0.037 0.000 1.054 192 V CA 2.457 64.741 62.300 -0.027 0.000 1.015 192 V CB -1.358 30.445 31.823 -0.033 0.000 0.638 192 V HN 0.951 nan 8.190 nan 0.000 0.444 193 S N -0.712 115.001 115.700 0.023 0.000 2.400 193 S HA -0.210 4.261 4.470 0.000 0.000 0.232 193 S C 2.099 176.695 174.600 -0.006 0.000 1.025 193 S CA 1.468 59.670 58.200 0.004 0.000 0.993 193 S CB -0.412 62.837 63.200 0.081 0.000 0.808 193 S HN 0.652 nan 8.310 nan 0.000 0.478 194 A N 1.618 124.510 122.820 0.119 0.000 1.877 194 A HA -0.113 4.207 4.320 0.000 0.000 0.216 194 A C 2.223 179.712 177.584 -0.158 0.000 1.186 194 A CA 1.420 53.459 52.037 0.003 0.000 0.620 194 A CB -0.508 18.438 19.000 -0.089 0.000 0.822 194 A HN 0.586 nan 8.150 nan 0.000 0.443 195 R N -0.653 119.770 120.500 -0.129 0.000 2.090 195 R HA 0.064 4.404 4.340 0.000 0.000 0.228 195 R C 2.053 178.232 176.300 -0.202 0.000 1.110 195 R CA 1.142 57.162 56.100 -0.134 0.000 0.973 195 R CB -0.496 29.750 30.300 -0.089 0.000 0.869 195 R HN 0.493 nan 8.270 nan 0.000 0.440 196 L N 0.450 121.492 121.223 -0.301 0.000 2.079 196 L HA -0.188 4.152 4.340 0.000 0.000 0.210 196 L C 2.579 179.185 176.870 -0.440 0.000 1.081 196 L CA 1.506 56.014 54.840 -0.553 0.000 0.752 196 L CB -0.373 41.089 42.059 -0.995 0.000 0.896 196 L HN 0.166 nan 8.230 nan 0.000 0.433 197 R N -0.301 119.915 120.500 -0.473 0.000 2.073 197 R HA -0.097 4.244 4.340 0.000 0.000 0.229 197 R C 2.320 178.075 176.300 -0.909 0.000 1.120 197 R CA 0.955 56.603 56.100 -0.752 0.000 0.967 197 R CB -0.439 29.274 30.300 -0.978 0.000 0.862 197 R HN 0.314 nan 8.270 nan 0.000 0.436 198 L N 0.761 121.651 121.223 -0.555 0.000 1.989 198 L HA -0.218 4.122 4.340 0.000 0.000 0.211 198 L C 2.531 179.317 176.870 -0.140 0.000 1.071 198 L CA 1.557 56.253 54.840 -0.239 0.000 0.749 198 L CB -0.473 41.539 42.059 -0.078 0.000 0.890 198 L HN 0.236 nan 8.230 nan 0.000 0.431 199 A N -0.182 122.598 122.820 -0.066 0.000 1.865 199 A HA -0.212 4.108 4.320 0.000 0.000 0.217 199 A C 2.289 179.943 177.584 0.116 0.000 1.191 199 A CA 1.882 53.968 52.037 0.081 0.000 0.623 199 A CB -1.508 17.519 19.000 0.044 0.000 0.826 199 A HN 0.538 nan 8.150 nan 0.000 0.444 200 G N -1.704 107.141 108.800 0.075 0.000 2.450 200 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 200 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 200 G C 1.356 176.434 174.900 0.297 0.000 1.130 200 G CA 0.960 46.178 45.100 0.196 0.000 0.760 200 G HN 0.559 nan 8.290 nan 0.000 0.557 201 W N 0.603 121.967 121.300 0.107 0.000 2.352 201 W HA 0.012 4.672 4.660 0.000 0.000 0.322 201 W C 2.472 179.046 176.519 0.092 0.000 1.208 201 W CA 1.027 58.408 57.345 0.060 0.000 1.286 201 W CB -1.472 27.932 29.460 -0.093 0.000 1.167 201 W HN 0.447 nan 8.180 nan 0.000 0.469 202 H N -0.146 119.116 119.070 0.321 0.000 2.265 202 H HA -0.254 4.302 4.556 0.000 0.000 0.293 202 H C 2.276 177.671 175.328 0.113 0.000 1.089 202 H CA 2.499 58.651 56.048 0.173 0.000 1.244 202 H CB -0.297 29.534 29.762 0.115 0.000 1.355 202 H HN -0.029 nan 8.280 nan 0.000 0.485 203 K N 0.374 120.899 120.400 0.207 0.000 2.015 203 K HA -0.284 4.036 4.320 0.000 0.000 0.220 203 K C 1.812 178.371 176.600 -0.069 0.000 1.055 203 K CA 2.271 58.550 56.287 -0.012 0.000 0.951 203 K CB -0.382 32.036 32.500 -0.136 0.000 0.725 203 K HN 0.333 nan 8.250 nan 0.000 0.449 204 Y N 0.554 120.945 120.300 0.153 0.000 2.395 204 Y HA -0.035 4.515 4.550 0.000 0.000 0.293 204 Y C 2.086 178.059 175.900 0.122 0.000 1.123 204 Y CA 0.653 58.831 58.100 0.130 0.000 1.227 204 Y CB 0.093 38.637 38.460 0.140 0.000 1.012 204 Y HN 0.077 nan 8.280 nan 0.000 0.552 205 L N -0.875 120.506 121.223 0.263 0.000 2.093 205 L HA -0.224 4.116 4.340 0.000 0.000 0.208 205 L C 2.228 179.175 176.870 0.128 0.000 1.085 205 L CA 1.569 56.517 54.840 0.179 0.000 0.755 205 L CB -0.637 41.521 42.059 0.164 0.000 0.904 205 L HN 0.225 nan 8.230 nan 0.000 0.435 206 T N -1.131 113.490 114.554 0.112 0.000 2.737 206 T HA -0.182 4.168 4.350 0.000 0.000 0.265 206 T C 1.930 176.659 174.700 0.047 0.000 1.038 206 T CA 0.893 63.031 62.100 0.063 0.000 1.144 206 T CB -0.215 68.677 68.868 0.040 0.000 0.866 206 T HN 0.220 nan 8.240 nan 0.000 0.434 207 R N 1.046 121.568 120.500 0.037 0.000 2.316 207 R HA -0.031 4.309 4.340 0.000 0.000 0.232 207 R C 0.730 177.076 176.300 0.077 0.000 1.137 207 R CA 0.987 57.112 56.100 0.041 0.000 1.012 207 R CB -0.190 30.128 30.300 0.030 0.000 0.859 207 R HN 0.386 nan 8.270 nan 0.000 0.474 208 N N 0.011 118.766 118.700 0.092 0.000 2.275 208 N HA 0.034 4.774 4.740 0.000 0.000 0.236 208 N C -0.973 174.574 175.510 0.062 0.000 1.154 208 N CA -0.178 52.923 53.050 0.084 0.000 0.866 208 N CB 0.906 39.456 38.487 0.105 0.000 1.093 208 N HN -0.060 nan 8.380 nan 0.000 0.515 209 Q N 0.155 119.985 119.800 0.051 0.000 2.439 209 Q HA -0.174 4.166 4.340 0.000 0.000 0.325 209 Q C -1.163 174.861 176.000 0.040 0.000 1.372 209 Q CA 0.812 56.638 55.803 0.038 0.000 0.909 209 Q CB -1.459 27.297 28.738 0.029 0.000 1.167 209 Q HN 0.491 nan 8.270 nan 0.000 0.418 210 I N 0.301 120.901 120.570 0.050 0.000 2.533 210 I HA 0.300 4.470 4.170 0.000 0.000 0.290 210 I C -0.038 176.111 176.117 0.052 0.000 1.056 210 I CA -0.994 60.336 61.300 0.049 0.000 1.057 210 I CB 2.032 40.066 38.000 0.056 0.000 1.240 210 I HN 0.027 nan 8.210 nan 0.000 0.423 211 Q N 6.582 126.407 119.800 0.040 0.000 2.271 211 Q HA 0.420 4.760 4.340 0.000 0.000 0.258 211 Q C -2.404 173.619 176.000 0.039 0.000 0.936 211 Q CA -1.622 54.206 55.803 0.042 0.000 0.909 211 Q CB 1.258 30.011 28.738 0.026 0.000 1.253 211 Q HN 0.325 nan 8.270 nan 0.000 0.440 212 P HA 0.058 nan 4.420 nan 0.000 0.282 212 P C 0.170 177.480 177.300 0.016 0.000 1.262 212 P CA -0.037 63.079 63.100 0.027 0.000 0.773 212 P CB 0.604 32.332 31.700 0.046 0.000 0.879 213 I N 0.145 120.714 120.570 -0.002 0.000 3.001 213 I HA 0.220 4.390 4.170 0.000 0.000 0.268 213 I C 0.622 176.733 176.117 -0.011 0.000 1.267 213 I CA 0.389 61.686 61.300 -0.005 0.000 1.472 213 I CB -0.183 37.812 38.000 -0.008 0.000 1.089 213 I HN 0.191 nan 8.210 nan 0.000 0.468 214 A N 1.045 123.854 122.820 -0.019 0.000 2.574 214 A HA 0.704 5.024 4.320 0.000 0.000 0.297 214 A C -1.082 176.489 177.584 -0.022 0.000 1.062 214 A CA -0.486 51.537 52.037 -0.022 0.000 0.686 214 A CB 1.582 20.560 19.000 -0.038 0.000 1.285 214 A HN 0.302 nan 8.150 nan 0.000 0.403 215 E N 1.290 121.486 120.200 -0.006 0.000 2.265 215 E HA 0.558 4.909 4.350 0.000 0.000 0.262 215 E C -0.960 175.636 176.600 -0.008 0.000 0.889 215 E CA -0.645 55.757 56.400 0.004 0.000 0.789 215 E CB 0.910 30.649 29.700 0.065 0.000 1.221 215 E HN 0.629 nan 8.360 nan 0.000 0.414 216 R N 2.990 123.475 120.500 -0.025 0.000 2.837 216 R HA 0.410 4.750 4.340 0.000 0.000 0.271 216 R C -0.821 175.457 176.300 -0.036 0.000 0.993 216 R CA -0.897 55.184 56.100 -0.032 0.000 0.931 216 R CB 1.639 31.912 30.300 -0.046 0.000 1.206 216 R HN 0.582 nan 8.270 nan 0.000 0.474 217 E N 0.712 120.884 120.200 -0.047 0.000 2.129 217 E HA 0.428 4.778 4.350 0.000 0.000 0.268 217 E C -0.479 176.063 176.600 -0.096 0.000 0.900 217 E CA -0.491 55.865 56.400 -0.073 0.000 0.755 217 E CB 1.476 31.134 29.700 -0.069 0.000 1.117 217 E HN 0.740 nan 8.360 nan 0.000 0.410 218 G N 2.274 110.991 108.800 -0.138 0.000 2.568 218 G HA2 0.196 4.156 3.960 0.000 0.000 0.293 218 G HA3 0.196 4.156 3.960 0.000 0.000 0.293 218 G C -0.116 174.645 174.900 -0.230 0.000 1.347 218 G CA -0.287 44.727 45.100 -0.142 0.000 1.039 218 G HN 0.700 nan 8.290 nan 0.000 0.523 219 D N -3.377 116.915 120.400 -0.180 0.000 2.673 219 D HA 0.064 4.704 4.640 0.000 0.000 0.278 219 D C 0.484 176.744 176.300 -0.067 0.000 1.393 219 D CA -0.806 53.072 54.000 -0.203 0.000 0.805 219 D CB -0.676 40.094 40.800 -0.050 0.000 1.110 219 D HN 0.691 nan 8.370 nan 0.000 0.476 220 W N -0.051 121.283 121.300 0.057 0.000 0.780 220 W HA -0.324 4.337 4.660 0.000 0.000 0.221 220 W C 0.831 177.389 176.519 0.066 0.000 0.931 220 W CA 0.627 58.012 57.345 0.067 0.000 0.348 220 W CB -1.817 27.686 29.460 0.071 0.000 1.927 220 W HN 0.238 nan 8.180 nan 0.000 1.236 221 S N 1.366 117.212 115.700 0.243 0.000 2.572 221 S HA 0.611 5.081 4.470 0.000 0.000 0.279 221 S C 1.053 175.730 174.600 0.128 0.000 1.341 221 S CA 0.029 58.328 58.200 0.165 0.000 1.043 221 S CB 1.823 65.097 63.200 0.122 0.000 0.887 221 S HN 0.698 nan 8.310 nan 0.000 0.516 222 A N 3.068 125.949 122.820 0.101 0.000 1.930 222 A HA -0.028 4.292 4.320 0.000 0.000 0.217 222 A C 2.053 179.694 177.584 0.095 0.000 1.175 222 A CA 1.593 53.674 52.037 0.073 0.000 0.627 222 A CB -0.832 18.181 19.000 0.023 0.000 0.815 222 A HN 0.894 nan 8.150 nan 0.000 0.443 223 M N 0.984 120.637 119.600 0.088 0.000 2.117 223 M HA -0.135 4.345 4.480 0.000 0.000 0.262 223 M C 2.388 178.791 176.300 0.173 0.000 1.065 223 M CA 2.312 57.689 55.300 0.129 0.000 1.114 223 M CB -0.653 31.999 32.600 0.086 0.000 1.361 223 M HN 0.567 nan 8.290 nan 0.000 0.408 224 S N -0.811 114.953 115.700 0.108 0.000 2.348 224 S HA -0.055 4.415 4.470 0.000 0.000 0.221 224 S C 2.250 176.886 174.600 0.060 0.000 1.033 224 S CA 1.310 59.551 58.200 0.068 0.000 1.010 224 S CB -1.821 61.398 63.200 0.031 0.000 0.891 224 S HN 0.557 nan 8.310 nan 0.000 0.442 225 G N 0.574 109.417 108.800 0.072 0.000 2.517 225 G HA2 -0.180 3.780 3.960 0.000 0.000 0.222 225 G HA3 -0.180 3.780 3.960 0.000 0.000 0.222 225 G C 1.108 176.060 174.900 0.086 0.000 1.109 225 G CA 1.043 46.180 45.100 0.063 0.000 0.746 225 G HN 0.556 nan 8.290 nan 0.000 0.576 226 F N 1.857 121.795 119.950 -0.020 0.000 2.025 226 F HA -0.047 4.480 4.527 0.000 0.000 0.291 226 F C 3.100 178.887 175.800 -0.021 0.000 1.150 226 F CA 1.950 59.936 58.000 -0.024 0.000 1.166 226 F CB -0.790 38.196 39.000 -0.023 0.000 0.995 226 F HN 0.343 nan 8.300 nan 0.000 0.474 227 Q N -0.273 119.393 119.800 -0.223 0.000 2.297 227 Q HA -0.259 4.081 4.340 0.000 0.000 0.208 227 Q C 1.906 177.779 176.000 -0.213 0.000 0.981 227 Q CA 1.605 57.211 55.803 -0.328 0.000 0.876 227 Q CB -0.651 28.052 28.738 -0.060 0.000 0.921 227 Q HN 0.498 nan 8.270 nan 0.000 0.446 228 Q N 0.948 120.673 119.800 -0.125 0.000 2.123 228 Q HA -0.048 4.292 4.340 0.000 0.000 0.199 228 Q C 1.680 177.607 176.000 -0.122 0.000 0.966 228 Q CA 2.132 57.876 55.803 -0.097 0.000 0.845 228 Q CB -0.093 28.610 28.738 -0.058 0.000 0.907 228 Q HN 0.514 nan 8.270 nan 0.000 0.439 229 T N -0.138 114.326 114.554 -0.150 0.000 2.942 229 T HA -0.003 4.347 4.350 0.000 0.000 0.265 229 T C 1.537 176.122 174.700 -0.191 0.000 1.062 229 T CA 0.687 62.701 62.100 -0.142 0.000 1.139 229 T CB 0.003 68.807 68.868 -0.107 0.000 0.883 229 T HN 0.162 nan 8.240 nan 0.000 0.468 230 M N 1.382 120.791 119.600 -0.319 0.000 2.099 230 M HA 0.008 4.488 4.480 0.000 0.000 0.262 230 M C 2.270 178.454 176.300 -0.194 0.000 1.067 230 M CA 1.433 56.541 55.300 -0.319 0.000 1.124 230 M CB -1.022 31.254 32.600 -0.541 0.000 1.353 230 M HN 0.273 nan 8.290 nan 0.000 0.410 231 Q N -0.259 119.438 119.800 -0.172 0.000 2.437 231 Q HA -0.148 4.192 4.340 0.000 0.000 0.210 231 Q C 1.910 177.860 176.000 -0.084 0.000 0.972 231 Q CA 1.224 56.962 55.803 -0.109 0.000 0.903 231 Q CB -0.139 28.545 28.738 -0.089 0.000 0.967 231 Q HN 0.661 nan 8.270 nan 0.000 0.486 232 M N -2.142 117.404 119.600 -0.090 0.000 2.325 232 M HA 0.011 4.491 4.480 0.000 0.000 0.265 232 M C 1.470 177.732 176.300 -0.063 0.000 1.094 232 M CA 1.286 56.545 55.300 -0.069 0.000 1.161 232 M CB -0.035 32.525 32.600 -0.067 0.000 1.358 232 M HN 0.002 nan 8.290 nan 0.000 0.446 233 L N 0.862 122.040 121.223 -0.075 0.000 2.217 233 L HA -0.046 4.294 4.340 0.000 0.000 0.211 233 L C 1.538 178.377 176.870 -0.053 0.000 1.107 233 L CA 0.815 55.619 54.840 -0.061 0.000 0.783 233 L CB -0.860 41.160 42.059 -0.066 0.000 0.919 233 L HN 0.406 nan 8.230 nan 0.000 0.442 234 N N -0.211 118.452 118.700 -0.062 0.000 2.457 234 N HA -0.113 4.627 4.740 0.000 0.000 0.180 234 N C 1.631 177.118 175.510 -0.038 0.000 1.050 234 N CA 0.585 53.606 53.050 -0.048 0.000 0.906 234 N CB 0.122 38.576 38.487 -0.055 0.000 0.968 234 N HN 0.321 nan 8.380 nan 0.000 0.445 235 E N -1.101 119.075 120.200 -0.040 0.000 2.107 235 E HA 0.044 4.394 4.350 0.000 0.000 0.191 235 E C 1.077 177.662 176.600 -0.026 0.000 0.982 235 E CA 0.993 57.374 56.400 -0.031 0.000 0.809 235 E CB 0.113 29.794 29.700 -0.032 0.000 0.756 235 E HN 0.422 nan 8.360 nan 0.000 0.459 236 G N -0.013 108.771 108.800 -0.027 0.000 2.551 236 G HA2 -0.159 3.801 3.960 0.000 0.000 0.186 236 G HA3 -0.159 3.801 3.960 0.000 0.000 0.186 236 G C -0.005 174.882 174.900 -0.021 0.000 1.002 236 G CA -0.338 44.749 45.100 -0.022 0.000 0.723 236 G HN 0.036 nan 8.290 nan 0.000 0.481 237 I N 2.154 122.709 120.570 -0.025 0.000 2.618 237 I HA 0.413 4.583 4.170 0.000 0.000 0.284 237 I C 0.717 176.818 176.117 -0.026 0.000 1.146 237 I CA -0.188 61.098 61.300 -0.024 0.000 1.425 237 I CB 1.517 39.501 38.000 -0.027 0.000 1.383 237 I HN 0.412 nan 8.210 nan 0.000 0.562 238 V N 5.598 125.500 119.914 -0.020 0.000 2.558 238 V HA 0.473 4.593 4.120 0.000 0.000 0.261 238 V C -2.320 173.768 176.094 -0.009 0.000 0.958 238 V CA -1.294 60.996 62.300 -0.017 0.000 0.852 238 V CB 0.318 32.133 31.823 -0.012 0.000 1.067 238 V HN 0.560 nan 8.190 nan 0.000 0.468 239 P HA 0.272 nan 4.420 nan 0.000 0.282 239 P C 0.789 178.104 177.300 0.024 0.000 1.286 239 P CA 0.707 63.806 63.100 -0.002 0.000 0.777 239 P CB 0.827 32.509 31.700 -0.030 0.000 1.184 240 T N -4.894 109.703 114.554 0.072 0.000 3.010 240 T HA 0.559 4.909 4.350 0.000 0.000 0.257 240 T C 0.442 175.214 174.700 0.120 0.000 1.020 240 T CA 0.035 62.229 62.100 0.157 0.000 0.938 240 T CB -0.077 68.922 68.868 0.219 0.000 1.049 240 T HN 0.648 nan 8.240 nan 0.000 0.522 241 A N 1.469 124.246 122.820 -0.072 0.000 2.549 241 A HA 0.804 5.124 4.320 0.000 0.000 0.297 241 A C -0.936 176.535 177.584 -0.188 0.000 1.061 241 A CA -1.067 50.805 52.037 -0.274 0.000 0.690 241 A CB 1.427 20.026 19.000 -0.669 0.000 1.287 241 A HN 0.314 nan 8.150 nan 0.000 0.402 242 M N 1.611 121.102 119.600 -0.182 0.000 2.528 242 M HA 0.546 5.026 4.480 0.000 0.000 0.321 242 M C -1.289 174.857 176.300 -0.257 0.000 1.153 242 M CA -0.413 54.768 55.300 -0.199 0.000 0.951 242 M CB 1.698 34.215 32.600 -0.138 0.000 1.705 242 M HN 0.540 nan 8.290 nan 0.000 0.451 243 L N 2.376 123.340 121.223 -0.432 0.000 2.313 243 L HA 0.672 5.012 4.340 0.000 0.000 0.283 243 L C -0.887 175.630 176.870 -0.588 0.000 1.013 243 L CA -0.791 53.696 54.840 -0.588 0.000 0.816 243 L CB 1.909 43.232 42.059 -1.226 0.000 1.236 243 L HN 0.423 nan 8.230 nan 0.000 0.419 244 V N 1.871 121.735 119.914 -0.082 0.000 2.680 244 V HA 0.413 4.533 4.120 0.000 0.000 0.309 244 V C 0.826 177.222 176.094 0.503 0.000 1.052 244 V CA -0.408 61.978 62.300 0.143 0.000 0.908 244 V CB 1.714 33.597 31.823 0.100 0.000 1.001 244 V HN 0.875 nan 8.190 nan 0.000 0.431 245 A N 3.321 126.441 122.820 0.500 0.000 2.067 245 A HA 0.039 4.359 4.320 0.000 0.000 0.219 245 A C 0.800 178.660 177.584 0.460 0.000 1.158 245 A CA 1.731 54.017 52.037 0.415 0.000 0.661 245 A CB -0.519 18.598 19.000 0.195 0.000 0.801 245 A HN 1.066 nan 8.150 nan 0.000 0.452 246 N N -2.750 116.217 118.700 0.446 0.000 2.823 246 N HA 0.128 4.868 4.740 0.000 0.000 0.251 246 N C -0.944 174.748 175.510 0.304 0.000 1.392 246 N CA -0.302 52.997 53.050 0.414 0.000 0.864 246 N CB 0.044 38.807 38.487 0.459 0.000 1.481 246 N HN -0.165 nan 8.380 nan 0.000 0.508 247 D N 0.188 120.738 120.400 0.249 0.000 2.178 247 D HA -0.134 4.506 4.640 0.000 0.000 0.201 247 D C 1.278 177.733 176.300 0.258 0.000 0.980 247 D CA 1.590 55.745 54.000 0.258 0.000 0.842 247 D CB 0.173 41.103 40.800 0.216 0.000 0.948 247 D HN 0.585 nan 8.370 nan 0.000 0.472 248 Q N -0.307 119.619 119.800 0.210 0.000 2.046 248 Q HA -0.011 4.329 4.340 0.000 0.000 0.200 248 Q C 2.334 178.401 176.000 0.112 0.000 0.975 248 Q CA 0.855 56.754 55.803 0.159 0.000 0.836 248 Q CB -0.096 28.738 28.738 0.160 0.000 0.896 248 Q HN 0.336 nan 8.270 nan 0.000 0.428 249 M N 0.236 119.930 119.600 0.157 0.000 2.175 249 M HA -0.092 4.388 4.480 0.000 0.000 0.264 249 M C 2.424 178.769 176.300 0.074 0.000 1.063 249 M CA 1.140 56.509 55.300 0.115 0.000 1.119 249 M CB -0.390 32.285 32.600 0.125 0.000 1.377 249 M HN 0.222 nan 8.290 nan 0.000 0.415 250 A N 0.933 123.808 122.820 0.091 0.000 1.903 250 A HA -0.234 4.086 4.320 0.000 0.000 0.219 250 A C 2.116 179.675 177.584 -0.042 0.000 1.191 250 A CA 1.833 53.901 52.037 0.053 0.000 0.638 250 A CB -1.004 18.063 19.000 0.112 0.000 0.823 250 A HN 0.455 nan 8.150 nan 0.000 0.451 251 L N 0.067 121.200 121.223 -0.150 0.000 1.990 251 L HA -0.118 4.222 4.340 0.000 0.000 0.213 251 L C 2.437 179.209 176.870 -0.164 0.000 1.072 251 L CA 2.686 57.293 54.840 -0.388 0.000 0.755 251 L CB -1.206 40.498 42.059 -0.592 0.000 0.889 251 L HN 0.315 nan 8.230 nan 0.000 0.432 252 G N -1.443 107.334 108.800 -0.039 0.000 2.422 252 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 252 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 252 G C 1.603 176.608 174.900 0.175 0.000 1.146 252 G CA 0.943 46.104 45.100 0.102 0.000 0.769 252 G HN 0.710 nan 8.290 nan 0.000 0.547 253 A N 1.043 123.907 122.820 0.073 0.000 1.859 253 A HA -0.136 4.184 4.320 0.000 0.000 0.217 253 A C 2.476 180.084 177.584 0.041 0.000 1.198 253 A CA 2.200 54.260 52.037 0.038 0.000 0.629 253 A CB -0.512 18.491 19.000 0.006 0.000 0.830 253 A HN 0.381 nan 8.150 nan 0.000 0.446 254 M N -1.533 118.072 119.600 0.008 0.000 2.082 254 M HA -0.206 4.275 4.480 0.000 0.000 0.258 254 M C 2.448 178.768 176.300 0.033 0.000 1.069 254 M CA 1.855 57.155 55.300 0.001 0.000 1.102 254 M CB -0.425 32.148 32.600 -0.046 0.000 1.336 254 M HN 0.365 nan 8.290 nan 0.000 0.404 255 R N 0.581 121.110 120.500 0.048 0.000 2.097 255 R HA -0.190 4.150 4.340 0.000 0.000 0.236 255 R C 2.208 178.651 176.300 0.237 0.000 1.135 255 R CA 2.255 58.410 56.100 0.091 0.000 0.934 255 R CB -0.803 29.505 30.300 0.013 0.000 0.846 255 R HN 0.452 nan 8.270 nan 0.000 0.431 256 A N 1.093 124.136 122.820 0.372 0.000 1.892 256 A HA -0.188 4.132 4.320 0.000 0.000 0.218 256 A C 2.391 180.015 177.584 0.067 0.000 1.188 256 A CA 1.748 53.896 52.037 0.185 0.000 0.631 256 A CB -0.655 18.283 19.000 -0.104 0.000 0.822 256 A HN 0.373 nan 8.150 nan 0.000 0.447 257 I N -0.530 120.066 120.570 0.044 0.000 2.127 257 I HA -0.271 3.899 4.170 0.000 0.000 0.241 257 I C 2.689 178.826 176.117 0.032 0.000 1.075 257 I CA 1.954 63.267 61.300 0.020 0.000 1.334 257 I CB -0.776 37.232 38.000 0.013 0.000 1.040 257 I HN 0.314 nan 8.210 nan 0.000 0.405 258 T N 0.158 114.739 114.554 0.045 0.000 2.643 258 T HA -0.178 4.172 4.350 0.000 0.000 0.264 258 T C 1.706 176.435 174.700 0.048 0.000 1.045 258 T CA 1.330 63.454 62.100 0.039 0.000 1.155 258 T CB -0.351 68.536 68.868 0.032 0.000 0.863 258 T HN 0.393 nan 8.240 nan 0.000 0.420 259 E N 1.068 121.316 120.200 0.080 0.000 2.265 259 E HA -0.079 4.271 4.350 0.000 0.000 0.196 259 E C 2.471 179.109 176.600 0.064 0.000 0.996 259 E CA 0.790 57.241 56.400 0.086 0.000 0.832 259 E CB -0.149 29.644 29.700 0.155 0.000 0.756 259 E HN 0.355 nan 8.360 nan 0.000 0.491 260 S N -0.682 115.047 115.700 0.049 0.000 2.345 260 S HA -0.015 4.455 4.470 0.000 0.000 0.219 260 S C 1.436 176.046 174.600 0.016 0.000 1.031 260 S CA 1.204 59.417 58.200 0.021 0.000 0.984 260 S CB 0.274 63.475 63.200 0.001 0.000 0.874 260 S HN 0.495 nan 8.310 nan 0.000 0.451 261 G N 0.217 109.028 108.800 0.017 0.000 2.542 261 G HA2 0.160 4.120 3.960 0.000 0.000 0.223 261 G HA3 0.160 4.120 3.960 0.000 0.000 0.223 261 G C -0.926 173.981 174.900 0.012 0.000 1.041 261 G CA -0.769 44.339 45.100 0.014 0.000 0.928 261 G HN 0.217 nan 8.290 nan 0.000 0.558 262 L N -0.340 120.891 121.223 0.014 0.000 2.434 262 L HA 0.646 4.986 4.340 0.000 0.000 0.260 262 L C 0.309 177.189 176.870 0.016 0.000 0.983 262 L CA -1.017 53.831 54.840 0.013 0.000 0.820 262 L CB 1.641 43.706 42.059 0.010 0.000 1.361 262 L HN 0.092 nan 8.230 nan 0.000 0.410 263 R N 1.014 121.524 120.500 0.017 0.000 2.296 263 R HA 0.370 4.710 4.340 0.000 0.000 0.323 263 R C -0.662 175.653 176.300 0.024 0.000 1.067 263 R CA -0.576 55.536 56.100 0.020 0.000 0.946 263 R CB 0.613 30.925 30.300 0.019 0.000 0.991 263 R HN 0.326 nan 8.270 nan 0.000 0.448 264 V N 3.591 123.520 119.914 0.025 0.000 2.694 264 V HA 0.021 4.141 4.120 0.000 0.000 0.306 264 V C 1.545 177.660 176.094 0.035 0.000 1.054 264 V CA 1.817 64.133 62.300 0.027 0.000 1.161 264 V CB 0.647 32.486 31.823 0.026 0.000 0.916 264 V HN 1.157 nan 8.190 nan 0.000 0.490 265 G N 4.391 113.215 108.800 0.041 0.000 4.794 265 G HA2 -0.232 3.728 3.960 0.000 0.000 0.275 265 G HA3 -0.232 3.728 3.960 0.000 0.000 0.275 265 G C 1.116 176.055 174.900 0.064 0.000 1.648 265 G CA 0.506 45.638 45.100 0.054 0.000 1.154 265 G HN 1.371 nan 8.290 nan 0.000 0.680 266 A N 0.036 122.884 122.820 0.047 0.000 1.877 266 A HA 0.092 4.412 4.320 0.000 0.000 0.216 266 A C 1.961 179.569 177.584 0.040 0.000 1.186 266 A CA 2.795 54.855 52.037 0.039 0.000 0.620 266 A CB -0.588 18.426 19.000 0.024 0.000 0.822 266 A HN 0.554 nan 8.150 nan 0.000 0.443 267 D N -0.810 119.612 120.400 0.036 0.000 2.149 267 D HA 0.133 4.773 4.640 0.000 0.000 0.206 267 D C 0.444 176.772 176.300 0.048 0.000 0.967 267 D CA 0.965 54.984 54.000 0.032 0.000 0.848 267 D CB 0.068 40.880 40.800 0.020 0.000 0.998 267 D HN 0.441 nan 8.370 nan 0.000 0.474 268 I N 0.584 121.181 120.570 0.046 0.000 2.517 268 I HA 0.157 4.327 4.170 0.000 0.000 0.280 268 I C -0.327 175.808 176.117 0.030 0.000 1.061 268 I CA -0.457 60.869 61.300 0.043 0.000 1.091 268 I CB 1.995 40.002 38.000 0.011 0.000 1.205 268 I HN -0.303 nan 8.210 nan 0.000 0.459 269 S N 3.759 119.481 115.700 0.037 0.000 2.589 269 S HA 0.541 5.011 4.470 0.000 0.000 0.265 269 S C 0.021 174.590 174.600 -0.052 0.000 1.342 269 S CA -0.373 57.826 58.200 -0.002 0.000 1.005 269 S CB 1.434 64.623 63.200 -0.019 0.000 0.909 269 S HN 0.371 nan 8.310 nan 0.000 0.555 270 V N 1.706 121.608 119.914 -0.020 0.000 2.841 270 V HA 0.536 4.656 4.120 0.000 0.000 0.310 270 V C -0.954 175.147 176.094 0.011 0.000 1.090 270 V CA -0.721 61.568 62.300 -0.018 0.000 0.930 270 V CB 2.123 33.951 31.823 0.007 0.000 1.014 270 V HN 0.624 nan 8.190 nan 0.000 0.425 271 V N 2.465 122.386 119.914 0.011 0.000 2.443 271 V HA 0.778 4.898 4.120 0.000 0.000 0.293 271 V C 0.633 176.799 176.094 0.119 0.000 1.021 271 V CA -0.142 62.191 62.300 0.056 0.000 0.848 271 V CB 1.389 33.249 31.823 0.062 0.000 0.998 271 V HN 1.002 nan 8.190 nan 0.000 0.424 272 G N 2.264 111.146 108.800 0.136 0.000 2.532 272 G HA2 0.546 4.506 3.960 0.000 0.000 0.291 272 G HA3 0.546 4.506 3.960 0.000 0.000 0.291 272 G C -1.730 173.330 174.900 0.266 0.000 1.349 272 G CA -0.404 44.820 45.100 0.207 0.000 1.038 272 G HN 0.570 nan 8.290 nan 0.000 0.518 273 Y N -0.652 119.730 120.300 0.137 0.000 2.362 273 Y HA 0.435 4.985 4.550 0.000 0.000 0.326 273 Y C -0.036 175.891 175.900 0.044 0.000 1.083 273 Y CA -0.374 57.780 58.100 0.090 0.000 1.073 273 Y CB 2.119 40.670 38.460 0.152 0.000 1.211 273 Y HN 0.670 nan 8.280 nan 0.000 0.433 274 D N 1.464 121.806 120.400 -0.097 0.000 1.910 274 D HA -0.146 4.495 4.640 0.000 0.000 0.253 274 D C -0.672 175.523 176.300 -0.176 0.000 0.499 274 D CA 1.249 55.195 54.000 -0.089 0.000 0.990 274 D CB -0.773 40.104 40.800 0.128 0.000 1.485 274 D HN 0.624 nan 8.370 nan 0.000 0.780 275 D N 1.385 121.710 120.400 -0.124 0.000 2.927 275 D HA -0.139 4.501 4.640 0.000 0.000 0.236 275 D C -0.285 175.979 176.300 -0.060 0.000 1.163 275 D CA 1.466 55.397 54.000 -0.116 0.000 0.801 275 D CB -1.057 39.649 40.800 -0.158 0.000 0.975 275 D HN 0.399 nan 8.370 nan 0.000 0.413 276 T N -1.328 113.185 114.554 -0.068 0.000 2.860 276 T HA 0.217 4.567 4.350 0.000 0.000 0.299 276 T C 1.445 176.086 174.700 -0.099 0.000 1.045 276 T CA -0.104 61.947 62.100 -0.082 0.000 1.071 276 T CB 1.337 70.047 68.868 -0.264 0.000 0.985 276 T HN 0.274 nan 8.240 nan 0.000 0.537 277 E N 0.804 120.984 120.200 -0.034 0.000 2.114 277 E HA -0.220 4.130 4.350 0.000 0.000 0.199 277 E C 1.391 177.910 176.600 -0.135 0.000 1.008 277 E CA 1.880 58.249 56.400 -0.051 0.000 0.810 277 E CB -0.120 29.583 29.700 0.004 0.000 0.739 277 E HN 0.718 nan 8.360 nan 0.000 0.456 278 D N -0.569 119.722 120.400 -0.181 0.000 2.312 278 D HA -0.112 4.529 4.640 0.000 0.000 0.211 278 D C 1.976 177.865 176.300 -0.686 0.000 0.964 278 D CA 1.012 54.843 54.000 -0.282 0.000 0.877 278 D CB -0.258 40.448 40.800 -0.156 0.000 0.924 278 D HN 0.122 nan 8.370 nan 0.000 0.515 279 S N 0.251 115.524 115.700 -0.711 0.000 2.399 279 S HA -0.178 4.292 4.470 0.000 0.000 0.231 279 S C 1.905 176.187 174.600 -0.530 0.000 1.022 279 S CA 1.268 58.907 58.200 -0.935 0.000 0.983 279 S CB -0.593 62.378 63.200 -0.382 0.000 0.803 279 S HN 0.269 nan 8.310 nan 0.000 0.480 280 S N -0.613 114.902 115.700 -0.309 0.000 2.555 280 S HA 0.088 4.558 4.470 0.000 0.000 0.230 280 S C 1.202 175.731 174.600 -0.118 0.000 0.978 280 S CA 0.399 58.502 58.200 -0.160 0.000 0.934 280 S CB -0.883 62.251 63.200 -0.109 0.000 0.766 280 S HN 0.643 nan 8.310 nan 0.000 0.533 281 C N 0.779 119.983 119.300 -0.161 0.000 3.240 281 C HA 0.484 4.944 4.460 0.000 0.000 0.271 281 C C -0.207 174.820 174.990 0.061 0.000 1.534 281 C CA -1.185 57.805 59.018 -0.047 0.000 1.796 281 C CB -1.501 26.216 27.740 -0.039 0.000 2.892 281 C HN 0.461 nan 8.230 nan 0.000 0.566 282 Y N 1.252 121.552 120.300 0.000 0.000 2.385 282 Y HA 0.323 4.873 4.550 0.000 0.000 0.346 282 Y C 0.648 176.552 175.900 0.006 0.000 1.270 282 Y CA -0.434 57.668 58.100 0.003 0.000 1.472 282 Y CB 0.183 38.647 38.460 0.006 0.000 1.354 282 Y HN 0.122 nan 8.280 nan 0.000 0.611 283 I N 5.254 125.926 120.570 0.169 0.000 2.330 283 I HA 0.237 4.407 4.170 0.000 0.000 0.286 283 I C -2.044 174.112 176.117 0.066 0.000 1.025 283 I CA -1.879 59.475 61.300 0.089 0.000 1.197 283 I CB 0.897 38.930 38.000 0.054 0.000 1.358 283 I HN 0.365 nan 8.210 nan 0.000 0.467 284 P HA 0.346 nan 4.420 nan 0.000 0.276 284 P C -2.697 174.663 177.300 0.100 0.000 1.261 284 P CA -1.993 61.150 63.100 0.071 0.000 0.800 284 P CB -0.224 31.508 31.700 0.054 0.000 1.066 285 P HA 0.050 nan 4.420 nan 0.000 0.262 285 P C -0.258 177.088 177.300 0.078 0.000 1.182 285 P CA 0.174 63.314 63.100 0.065 0.000 0.761 285 P CB 0.097 31.808 31.700 0.020 0.000 0.795 286 L N 4.503 125.791 121.223 0.109 0.000 2.331 286 L HA 0.284 4.624 4.340 0.000 0.000 0.278 286 L C -0.061 176.841 176.870 0.053 0.000 1.106 286 L CA 0.336 55.255 54.840 0.131 0.000 0.824 286 L CB 0.402 42.633 42.059 0.288 0.000 1.142 286 L HN 0.289 nan 8.230 nan 0.000 0.443 287 T N 3.550 118.130 114.554 0.043 0.000 2.870 287 T HA 0.434 4.784 4.350 0.000 0.000 0.300 287 T C 0.112 174.806 174.700 -0.011 0.000 0.989 287 T CA -0.176 61.921 62.100 -0.004 0.000 1.139 287 T CB 0.836 69.704 68.868 -0.000 0.000 0.920 287 T HN 0.833 nan 8.240 nan 0.000 0.537 288 T N 1.300 115.815 114.554 -0.065 0.000 2.711 288 T HA 0.521 4.871 4.350 0.000 0.000 0.302 288 T C -1.666 172.928 174.700 -0.176 0.000 1.373 288 T CA -0.832 61.222 62.100 -0.076 0.000 1.000 288 T CB 0.943 69.784 68.868 -0.045 0.000 1.483 288 T HN 0.383 nan 8.240 nan 0.000 0.499 289 I N 3.085 123.483 120.570 -0.286 0.000 2.328 289 I HA 0.375 4.545 4.170 0.000 0.000 0.287 289 I C 0.414 176.244 176.117 -0.479 0.000 1.012 289 I CA -0.680 60.348 61.300 -0.454 0.000 1.195 289 I CB 1.025 38.521 38.000 -0.839 0.000 1.350 289 I HN 0.660 nan 8.210 nan 0.000 0.464 290 K N 6.561 126.749 120.400 -0.353 0.000 2.402 290 K HA 0.057 4.377 4.320 0.000 0.000 0.285 290 K C -0.189 176.123 176.600 -0.480 0.000 1.054 290 K CA 0.138 56.220 56.287 -0.341 0.000 1.001 290 K CB 0.489 32.856 32.500 -0.222 0.000 0.946 290 K HN 0.567 nan 8.250 nan 0.000 0.473 291 Q N 3.962 123.355 119.800 -0.679 0.000 2.456 291 Q HA 0.039 4.379 4.340 0.000 0.000 0.252 291 Q C -1.202 174.158 176.000 -1.066 0.000 1.042 291 Q CA -0.515 54.586 55.803 -1.171 0.000 0.766 291 Q CB 1.053 28.931 28.738 -1.434 0.000 1.196 291 Q HN 0.586 nan 8.270 nan 0.000 0.504 292 D N 3.882 124.003 120.400 -0.466 0.000 2.482 292 D HA -0.043 4.597 4.640 0.000 0.000 0.244 292 D C 0.361 176.741 176.300 0.135 0.000 1.242 292 D CA 0.297 54.240 54.000 -0.095 0.000 1.097 292 D CB -0.043 40.791 40.800 0.057 0.000 1.109 292 D HN 0.562 nan 8.370 nan 0.000 0.510 293 F N 1.605 121.645 119.950 0.148 0.000 2.120 293 F HA -0.240 4.287 4.527 0.000 0.000 0.300 293 F C 2.649 178.531 175.800 0.137 0.000 1.095 293 F CA 1.019 59.133 58.000 0.190 0.000 1.249 293 F CB -0.140 38.903 39.000 0.071 0.000 0.995 293 F HN 0.287 nan 8.300 nan 0.000 0.480 294 R N 0.559 121.219 120.500 0.267 0.000 2.083 294 R HA -0.203 4.137 4.340 0.000 0.000 0.237 294 R C 2.159 178.531 176.300 0.120 0.000 1.137 294 R CA 1.392 57.582 56.100 0.151 0.000 0.951 294 R CB -0.623 29.738 30.300 0.101 0.000 0.851 294 R HN 0.274 nan 8.270 nan 0.000 0.434 295 L N 0.800 122.099 121.223 0.127 0.000 1.971 295 L HA -0.188 4.153 4.340 0.000 0.000 0.215 295 L C 2.132 179.029 176.870 0.045 0.000 1.072 295 L CA 1.847 56.735 54.840 0.080 0.000 0.758 295 L CB -0.898 41.215 42.059 0.090 0.000 0.889 295 L HN 0.386 nan 8.230 nan 0.000 0.433 296 L N -0.088 121.177 121.223 0.071 0.000 2.013 296 L HA -0.119 4.221 4.340 0.000 0.000 0.212 296 L C 2.310 179.185 176.870 0.008 0.000 1.073 296 L CA 2.393 57.208 54.840 -0.041 0.000 0.753 296 L CB -1.575 40.481 42.059 -0.004 0.000 0.890 296 L HN 0.340 nan 8.230 nan 0.000 0.432 297 G N -1.345 107.496 108.800 0.068 0.000 2.432 297 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 297 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 297 G C 1.478 176.386 174.900 0.014 0.000 1.135 297 G CA 0.685 45.808 45.100 0.038 0.000 0.767 297 G HN 0.545 nan 8.290 nan 0.000 0.550 298 Q N 0.621 120.431 119.800 0.018 0.000 2.046 298 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 298 Q C 2.514 178.509 176.000 -0.008 0.000 0.975 298 Q CA 2.137 57.943 55.803 0.005 0.000 0.836 298 Q CB -0.713 28.032 28.738 0.011 0.000 0.896 298 Q HN 0.442 nan 8.270 nan 0.000 0.428 299 T N 0.452 114.995 114.554 -0.018 0.000 2.777 299 T HA -0.056 4.294 4.350 0.000 0.000 0.266 299 T C 2.195 176.876 174.700 -0.032 0.000 1.040 299 T CA 1.209 63.291 62.100 -0.031 0.000 1.141 299 T CB -0.309 68.526 68.868 -0.055 0.000 0.868 299 T HN 0.188 nan 8.240 nan 0.000 0.444 300 S N 1.031 116.711 115.700 -0.033 0.000 2.368 300 S HA -0.147 4.324 4.470 0.000 0.000 0.226 300 S C 2.311 176.896 174.600 -0.025 0.000 1.044 300 S CA 1.361 59.543 58.200 -0.029 0.000 1.062 300 S CB -0.667 62.518 63.200 -0.025 0.000 0.931 300 S HN 0.322 nan 8.310 nan 0.000 0.440 301 V N 1.908 121.810 119.914 -0.021 0.000 2.343 301 V HA -0.177 3.943 4.120 0.000 0.000 0.247 301 V C 1.994 178.077 176.094 -0.018 0.000 1.051 301 V CA 1.944 64.232 62.300 -0.020 0.000 1.036 301 V CB -0.823 30.989 31.823 -0.017 0.000 0.654 301 V HN 0.369 nan 8.190 nan 0.000 0.451 302 D N -0.361 120.029 120.400 -0.017 0.000 2.097 302 D HA -0.151 4.489 4.640 0.000 0.000 0.195 302 D C 2.321 178.613 176.300 -0.015 0.000 0.989 302 D CA 1.271 55.263 54.000 -0.015 0.000 0.827 302 D CB -0.225 40.567 40.800 -0.014 0.000 0.966 302 D HN 0.276 nan 8.370 nan 0.000 0.456 303 R N 0.022 120.512 120.500 -0.017 0.000 2.070 303 R HA -0.050 4.290 4.340 0.000 0.000 0.233 303 R C 2.306 178.599 176.300 -0.012 0.000 1.137 303 R CA 0.719 56.812 56.100 -0.013 0.000 0.945 303 R CB -0.615 29.677 30.300 -0.013 0.000 0.845 303 R HN 0.121 nan 8.270 nan 0.000 0.430 304 L N 0.505 121.719 121.223 -0.017 0.000 2.137 304 L HA -0.231 4.109 4.340 0.000 0.000 0.213 304 L C 1.881 178.741 176.870 -0.016 0.000 1.085 304 L CA 1.367 56.196 54.840 -0.019 0.000 0.760 304 L CB -0.261 41.779 42.059 -0.030 0.000 0.893 304 L HN 0.289 nan 8.230 nan 0.000 0.434 305 L N -0.820 120.394 121.223 -0.015 0.000 2.005 305 L HA -0.214 4.126 4.340 0.000 0.000 0.207 305 L C 2.575 179.440 176.870 -0.009 0.000 1.072 305 L CA 1.852 56.684 54.840 -0.013 0.000 0.744 305 L CB -1.246 40.805 42.059 -0.013 0.000 0.895 305 L HN 0.442 nan 8.230 nan 0.000 0.433 306 Q N -0.775 119.020 119.800 -0.008 0.000 2.077 306 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 306 Q C 2.194 178.192 176.000 -0.003 0.000 0.989 306 Q CA 1.214 57.013 55.803 -0.005 0.000 0.853 306 Q CB -0.168 28.567 28.738 -0.005 0.000 0.907 306 Q HN 0.355 nan 8.270 nan 0.000 0.418 307 L N 0.236 121.458 121.223 -0.002 0.000 2.079 307 L HA -0.193 4.147 4.340 0.000 0.000 0.210 307 L C 2.439 179.309 176.870 0.000 0.000 1.081 307 L CA 1.617 56.458 54.840 0.002 0.000 0.752 307 L CB -0.966 41.096 42.059 0.005 0.000 0.896 307 L HN 0.297 nan 8.230 nan 0.000 0.433 308 S N -0.325 115.372 115.700 -0.005 0.000 2.387 308 S HA -0.201 4.269 4.470 0.000 0.000 0.226 308 S C 1.815 176.413 174.600 -0.004 0.000 1.026 308 S CA 1.319 59.515 58.200 -0.006 0.000 0.972 308 S CB 0.058 63.252 63.200 -0.011 0.000 0.814 308 S HN 0.695 nan 8.310 nan 0.000 0.477 309 Q N -0.718 119.080 119.800 -0.004 0.000 2.389 309 Q HA 0.343 4.683 4.340 0.000 0.000 0.204 309 Q C 1.458 177.458 176.000 -0.001 0.000 0.944 309 Q CA 0.945 56.746 55.803 -0.003 0.000 0.908 309 Q CB -0.100 28.636 28.738 -0.004 0.000 1.002 309 Q HN 0.538 nan 8.270 nan 0.000 0.493 310 G N 0.574 109.374 108.800 0.000 0.000 2.231 310 G HA2 -0.304 3.656 3.960 0.000 0.000 0.206 310 G HA3 -0.304 3.656 3.960 0.000 0.000 0.206 310 G C -0.066 174.835 174.900 0.002 0.000 0.996 310 G CA -0.068 45.033 45.100 0.002 0.000 0.645 310 G HN 0.348 nan 8.290 nan 0.000 0.498 311 Q N 1.290 121.090 119.800 0.000 0.000 2.413 311 Q HA 0.384 4.724 4.340 0.000 0.000 0.298 311 Q C 0.982 176.983 176.000 0.002 0.000 1.186 311 Q CA 0.357 56.160 55.803 0.000 0.000 1.014 311 Q CB -0.074 28.663 28.738 -0.001 0.000 1.130 311 Q HN 0.888 nan 8.270 nan 0.000 0.410 312 A N 4.619 127.441 122.820 0.002 0.000 2.897 312 A HA 0.237 4.557 4.320 0.000 0.000 0.287 312 A C -0.008 177.578 177.584 0.004 0.000 1.748 312 A CA -0.305 51.734 52.037 0.004 0.000 1.397 312 A CB -0.186 18.817 19.000 0.004 0.000 1.049 312 A HN 0.544 nan 8.150 nan 0.000 0.592 313 V N 2.539 122.456 119.914 0.005 0.000 2.592 313 V HA 0.162 4.283 4.120 0.000 0.000 0.278 313 V C 0.329 176.428 176.094 0.008 0.000 1.087 313 V CA -0.841 61.462 62.300 0.004 0.000 1.282 313 V CB -0.342 31.482 31.823 0.001 0.000 1.543 313 V HN 0.614 nan 8.190 nan 0.000 0.606 314 K N 1.795 122.201 120.400 0.011 0.000 2.219 314 K HA 0.592 4.912 4.320 0.000 0.000 0.258 314 K C 1.023 177.633 176.600 0.016 0.000 1.008 314 K CA 1.036 57.333 56.287 0.016 0.000 0.928 314 K CB 1.309 33.818 32.500 0.016 0.000 0.983 314 K HN 0.748 nan 8.250 nan 0.000 0.484 315 G N 1.460 110.273 108.800 0.023 0.000 2.513 315 G HA2 -0.243 3.717 3.960 0.000 0.000 0.227 315 G HA3 -0.243 3.717 3.960 0.000 0.000 0.227 315 G C -0.669 174.245 174.900 0.023 0.000 1.176 315 G CA -0.253 44.859 45.100 0.019 0.000 0.967 315 G HN 0.671 nan 8.290 nan 0.000 0.587 316 N N 0.802 119.512 118.700 0.016 0.000 2.319 316 N HA 0.574 5.314 4.740 0.000 0.000 0.305 316 N C -0.860 174.654 175.510 0.006 0.000 1.103 316 N CA -0.162 52.898 53.050 0.017 0.000 0.815 316 N CB 1.948 40.446 38.487 0.018 0.000 1.288 316 N HN 0.861 nan 8.380 nan 0.000 0.493 317 Q N 2.777 122.576 119.800 -0.001 0.000 2.285 317 Q HA 0.394 4.734 4.340 0.000 0.000 0.269 317 Q C -1.631 174.349 176.000 -0.034 0.000 1.030 317 Q CA -0.695 55.096 55.803 -0.019 0.000 0.788 317 Q CB 1.507 30.228 28.738 -0.029 0.000 1.266 317 Q HN 0.486 nan 8.270 nan 0.000 0.438 318 L N 3.228 124.432 121.223 -0.032 0.000 2.322 318 L HA 0.492 4.832 4.340 0.000 0.000 0.279 318 L C -1.022 175.811 176.870 -0.062 0.000 1.036 318 L CA -0.376 54.443 54.840 -0.036 0.000 0.807 318 L CB 1.474 43.525 42.059 -0.013 0.000 1.226 318 L HN 0.598 nan 8.230 nan 0.000 0.433 319 L N 4.830 125.994 121.223 -0.097 0.000 2.334 319 L HA 0.639 4.979 4.340 0.000 0.000 0.276 319 L C -2.159 174.759 176.870 0.080 0.000 1.014 319 L CA -1.851 52.923 54.840 -0.109 0.000 0.815 319 L CB 1.436 43.216 42.059 -0.465 0.000 1.268 319 L HN 0.401 nan 8.230 nan 0.000 0.428 320 P HA 0.315 nan 4.420 nan 0.000 0.272 320 P C -1.117 176.269 177.300 0.142 0.000 1.223 320 P CA -0.259 62.898 63.100 0.094 0.000 0.784 320 P CB 0.834 32.561 31.700 0.045 0.000 0.923 321 V N -1.329 118.609 119.914 0.040 0.000 3.141 321 V HA 0.881 5.001 4.120 0.000 0.000 0.312 321 V C -0.651 175.383 176.094 -0.101 0.000 1.157 321 V CA -0.771 61.486 62.300 -0.072 0.000 1.041 321 V CB 2.027 33.762 31.823 -0.147 0.000 1.071 321 V HN 0.526 nan 8.190 nan 0.000 0.441 322 S N 1.247 116.852 115.700 -0.159 0.000 2.632 322 S HA 0.796 5.266 4.470 0.000 0.000 0.289 322 S C -0.969 173.525 174.600 -0.176 0.000 1.115 322 S CA -0.614 57.505 58.200 -0.136 0.000 0.889 322 S CB 1.793 64.924 63.200 -0.115 0.000 1.116 322 S HN 1.221 nan 8.310 nan 0.000 0.486 323 L N 2.682 123.814 121.223 -0.152 0.000 2.264 323 L HA 0.544 4.884 4.340 0.000 0.000 0.287 323 L C -0.665 176.110 176.870 -0.159 0.000 1.039 323 L CA -0.637 54.093 54.840 -0.183 0.000 0.829 323 L CB 0.765 42.700 42.059 -0.208 0.000 1.211 323 L HN 0.585 nan 8.230 nan 0.000 0.427 324 V N 2.587 122.409 119.914 -0.154 0.000 2.387 324 V HA 0.330 4.450 4.120 0.000 0.000 0.260 324 V C 0.408 176.434 176.094 -0.114 0.000 1.054 324 V CA -0.632 61.598 62.300 -0.117 0.000 0.967 324 V CB -0.154 31.608 31.823 -0.103 0.000 1.036 324 V HN 0.685 nan 8.190 nan 0.000 0.481 325 K N 4.720 125.064 120.400 -0.093 0.000 2.315 325 K HA 0.354 4.674 4.320 0.000 0.000 0.291 325 K C 0.034 176.620 176.600 -0.023 0.000 1.074 325 K CA -0.132 56.115 56.287 -0.068 0.000 0.936 325 K CB 0.989 33.477 32.500 -0.020 0.000 1.049 325 K HN 0.726 nan 8.250 nan 0.000 0.471 326 R N 1.348 121.842 120.500 -0.011 0.000 3.091 326 R HA 0.293 4.633 4.340 0.000 0.000 0.197 326 R C 0.154 176.475 176.300 0.035 0.000 1.554 326 R CA -0.231 55.873 56.100 0.007 0.000 0.895 326 R CB 0.565 30.865 30.300 0.001 0.000 2.235 326 R HN 0.219 nan 8.270 nan 0.000 0.512 327 K N 0.450 120.874 120.400 0.040 0.000 2.896 327 K HA 0.170 4.490 4.320 0.000 0.000 0.210 327 K C -0.461 176.172 176.600 0.056 0.000 1.116 327 K CA 0.239 56.554 56.287 0.047 0.000 1.050 327 K CB 1.325 33.848 32.500 0.038 0.000 0.812 327 K HN 0.635 nan 8.250 nan 0.000 0.462 328 T N -2.437 112.156 114.554 0.065 0.000 3.228 328 T HA 0.076 4.426 4.350 0.000 0.000 0.278 328 T C 0.585 175.329 174.700 0.074 0.000 1.014 328 T CA -0.372 61.767 62.100 0.064 0.000 0.904 328 T CB 0.087 68.993 68.868 0.063 0.000 1.110 328 T HN 0.126 nan 8.240 nan 0.000 0.541 329 T N 0.000 114.612 114.554 0.096 0.000 3.816 329 T HA 0.000 4.350 4.350 0.000 0.000 0.228 329 T CA 0.000 62.175 62.100 0.124 0.000 1.349 329 T CB 0.000 69.004 68.868 0.226 0.000 0.612 329 T HN 0.000 nan 8.240 nan 0.000 0.658