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 1k2w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLDGKTALI TGSARGIGRA FAEAYVREGA RVAIADINLE AARATAAEIG DATA SEQUENCE PAACAIALDV TDQASIDRCV AELLDRWGSI DILVNNAALF DLAPIVEITR DATA SEQUENCE ESYDRLFAIN VSGTLFMMQA VARAMIAGGR GGKIINMASQ AGRRGEALVG DATA SEQUENCE VYCATKAAVI SLTQSAGLNL IRHGINVNAI APGVVDGEHW DGVDAKFADY DATA SEQUENCE ENLPRGEKKR QVGAAVPFGR MGRAEDLTGM AIFLATPEAD YIVAQTYNVD DATA SEQUENCE GGNWMS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 R N 0.870 121.338 120.500 -0.054 0.000 2.210 2 R HA 0.333 4.673 4.340 -0.000 0.000 0.203 2 R C 0.423 176.653 176.300 -0.117 0.000 1.010 2 R CA 0.840 56.897 56.100 -0.072 0.000 1.008 2 R CB 0.428 30.692 30.300 -0.060 0.000 0.923 2 R HN 0.494 nan 8.270 nan 0.000 0.469 3 L N 0.836 121.975 121.223 -0.140 0.000 3.141 3 L HA 0.214 4.554 4.340 -0.000 0.000 0.267 3 L C -0.231 176.553 176.870 -0.143 0.000 1.281 3 L CA -0.381 54.346 54.840 -0.188 0.000 1.037 3 L CB 0.491 42.369 42.059 -0.301 0.000 1.407 3 L HN 0.024 nan 8.230 nan 0.000 0.566 4 D N 1.485 121.823 120.400 -0.104 0.000 2.450 4 D HA 0.086 4.726 4.640 -0.000 0.000 0.247 4 D C 1.160 177.405 176.300 -0.092 0.000 1.162 4 D CA 1.478 55.428 54.000 -0.084 0.000 0.879 4 D CB 1.208 41.971 40.800 -0.061 0.000 1.163 4 D HN 0.487 nan 8.370 nan 0.000 0.472 5 G N 3.356 112.097 108.800 -0.097 0.000 2.143 5 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 5 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 5 G C 0.217 175.032 174.900 -0.142 0.000 0.991 5 G CA 0.332 45.369 45.100 -0.105 0.000 0.689 5 G HN 0.546 nan 8.290 nan 0.000 0.522 6 K N 0.187 120.482 120.400 -0.174 0.000 2.221 6 K HA 0.702 5.022 4.320 -0.000 0.000 0.243 6 K C 0.225 176.635 176.600 -0.316 0.000 0.968 6 K CA -0.116 56.044 56.287 -0.212 0.000 0.846 6 K CB 1.595 33.983 32.500 -0.187 0.000 1.141 6 K HN 0.288 nan 8.250 nan 0.000 0.434 7 T N -1.814 112.506 114.554 -0.390 0.000 2.856 7 T HA 0.764 5.114 4.350 -0.000 0.000 0.283 7 T C -0.775 173.712 174.700 -0.355 0.000 1.008 7 T CA -0.932 60.748 62.100 -0.699 0.000 0.997 7 T CB 1.662 69.810 68.868 -1.200 0.000 0.992 7 T HN 0.570 nan 8.240 nan 0.000 0.454 8 A N 3.523 126.198 122.820 -0.242 0.000 2.398 8 A HA 0.707 5.027 4.320 -0.000 0.000 0.301 8 A C -0.887 176.853 177.584 0.259 0.000 1.041 8 A CA -0.914 51.182 52.037 0.100 0.000 0.711 8 A CB 1.407 20.584 19.000 0.295 0.000 1.240 8 A HN 1.058 nan 8.150 nan 0.000 0.420 9 L N 4.026 125.422 121.223 0.288 0.000 2.272 9 L HA 0.670 5.010 4.340 -0.000 0.000 0.289 9 L C -1.378 175.588 176.870 0.160 0.000 1.032 9 L CA -0.667 54.338 54.840 0.274 0.000 0.810 9 L CB 0.524 42.724 42.059 0.235 0.000 1.205 9 L HN 0.664 nan 8.230 nan 0.000 0.422 10 I N 4.491 125.135 120.570 0.124 0.000 2.382 10 I HA 0.205 4.374 4.170 -0.000 0.000 0.285 10 I C 0.429 176.577 176.117 0.051 0.000 1.007 10 I CA -0.509 60.834 61.300 0.073 0.000 1.142 10 I CB 1.995 40.016 38.000 0.036 0.000 1.289 10 I HN 0.562 nan 8.210 nan 0.000 0.453 11 T N 1.711 116.291 114.554 0.043 0.000 2.907 11 T HA 0.418 4.768 4.350 -0.000 0.000 0.298 11 T C 1.120 175.821 174.700 0.002 0.000 1.017 11 T CA 0.191 62.306 62.100 0.023 0.000 1.118 11 T CB 1.398 70.281 68.868 0.024 0.000 0.948 11 T HN 1.063 nan 8.240 nan 0.000 0.531 12 G N 2.197 110.993 108.800 -0.007 0.000 2.249 12 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.273 12 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.273 12 G C 0.570 175.446 174.900 -0.041 0.000 1.036 12 G CA 0.360 45.445 45.100 -0.024 0.000 0.824 12 G HN 1.666 nan 8.290 nan 0.000 0.504 13 S N -1.682 114.001 115.700 -0.028 0.000 2.634 13 S HA 0.582 5.052 4.470 -0.000 0.000 0.221 13 S C 2.135 176.717 174.600 -0.030 0.000 0.952 13 S CA 0.878 59.054 58.200 -0.040 0.000 0.930 13 S CB 0.876 64.065 63.200 -0.017 0.000 0.780 13 S HN 1.509 nan 8.310 nan 0.000 0.498 14 A N 1.702 124.507 122.820 -0.025 0.000 1.969 14 A HA 0.189 4.509 4.320 -0.000 0.000 0.218 14 A C 1.306 178.876 177.584 -0.024 0.000 1.169 14 A CA 0.575 52.602 52.037 -0.017 0.000 0.635 14 A CB -0.023 18.969 19.000 -0.013 0.000 0.810 14 A HN 0.587 nan 8.150 nan 0.000 0.445 15 R N -4.244 116.232 120.500 -0.040 0.000 2.906 15 R HA 0.523 4.863 4.340 -0.000 0.000 0.258 15 R C 0.747 177.001 176.300 -0.076 0.000 1.156 15 R CA -0.497 55.576 56.100 -0.045 0.000 0.996 15 R CB 0.359 30.639 30.300 -0.033 0.000 1.259 15 R HN 0.593 nan 8.270 nan 0.000 0.462 16 G N 0.813 109.570 108.800 -0.071 0.000 2.574 16 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.282 16 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.282 16 G C 0.813 175.613 174.900 -0.166 0.000 1.257 16 G CA 0.411 45.450 45.100 -0.101 0.000 0.956 16 G HN 0.558 nan 8.290 nan 0.000 0.560 17 I N 1.669 122.093 120.570 -0.243 0.000 2.286 17 I HA -0.088 4.082 4.170 -0.000 0.000 0.248 17 I C 3.063 178.773 176.117 -0.678 0.000 1.115 17 I CA 1.802 62.830 61.300 -0.454 0.000 1.392 17 I CB -0.745 36.966 38.000 -0.482 0.000 1.065 17 I HN 0.653 nan 8.210 nan 0.000 0.418 18 G N 0.722 109.257 108.800 -0.441 0.000 2.442 18 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 18 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 18 G C 1.788 176.568 174.900 -0.200 0.000 1.141 18 G CA 0.756 45.661 45.100 -0.325 0.000 0.763 18 G HN 0.323 nan 8.290 nan 0.000 0.554 19 R N 0.474 120.883 120.500 -0.151 0.000 2.115 19 R HA 0.159 4.499 4.340 -0.000 0.000 0.226 19 R C 2.785 179.056 176.300 -0.048 0.000 1.100 19 R CA 1.302 57.359 56.100 -0.072 0.000 0.980 19 R CB -0.334 29.936 30.300 -0.049 0.000 0.875 19 R HN 0.259 nan 8.270 nan 0.000 0.445 20 A N 0.518 123.284 122.820 -0.090 0.000 1.933 20 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 20 A C 2.027 179.695 177.584 0.139 0.000 1.175 20 A CA 1.091 53.128 52.037 0.001 0.000 0.628 20 A CB -0.759 18.224 19.000 -0.028 0.000 0.814 20 A HN 0.439 nan 8.150 nan 0.000 0.444 21 F N -0.072 119.815 119.950 -0.104 0.000 2.102 21 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 21 F C 2.956 178.578 175.800 -0.296 0.000 1.105 21 F CA 0.426 58.285 58.000 -0.234 0.000 1.239 21 F CB -0.211 38.579 39.000 -0.349 0.000 0.991 21 F HN 0.338 nan 8.300 nan 0.000 0.474 22 A N 0.560 123.381 122.820 0.000 0.000 1.877 22 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 22 A C 1.939 179.567 177.584 0.073 0.000 1.186 22 A CA 1.860 53.898 52.037 0.003 0.000 0.620 22 A CB -0.836 18.177 19.000 0.022 0.000 0.822 22 A HN 0.416 nan 8.150 nan 0.000 0.443 23 E N -0.238 120.005 120.200 0.072 0.000 2.077 23 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 23 E C 2.297 178.965 176.600 0.115 0.000 0.989 23 E CA 0.968 57.417 56.400 0.082 0.000 0.800 23 E CB -0.308 29.430 29.700 0.063 0.000 0.746 23 E HN 0.628 nan 8.360 nan 0.000 0.452 24 A N 0.788 123.698 122.820 0.149 0.000 1.898 24 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 24 A C 1.856 179.598 177.584 0.264 0.000 1.181 24 A CA 1.127 53.278 52.037 0.190 0.000 0.620 24 A CB -0.652 18.480 19.000 0.220 0.000 0.819 24 A HN 0.217 nan 8.150 nan 0.000 0.442 25 Y N -0.044 120.282 120.300 0.044 0.000 2.224 25 Y HA -0.120 4.430 4.550 -0.000 0.000 0.289 25 Y C 2.641 178.542 175.900 0.001 0.000 1.146 25 Y CA 0.718 58.824 58.100 0.009 0.000 1.182 25 Y CB -0.838 37.627 38.460 0.009 0.000 0.983 25 Y HN 0.103 nan 8.280 nan 0.000 0.524 26 V N -0.240 119.784 119.914 0.184 0.000 2.515 26 V HA -0.251 3.869 4.120 -0.000 0.000 0.250 26 V C 2.488 178.621 176.094 0.066 0.000 1.058 26 V CA 1.760 64.119 62.300 0.098 0.000 1.064 26 V CB -0.509 31.366 31.823 0.086 0.000 0.675 26 V HN 0.255 nan 8.190 nan 0.000 0.461 27 R N 0.066 120.612 120.500 0.078 0.000 2.115 27 R HA -0.106 4.234 4.340 -0.000 0.000 0.230 27 R C 1.701 178.020 176.300 0.032 0.000 1.111 27 R CA 0.975 57.107 56.100 0.053 0.000 0.976 27 R CB 0.043 30.380 30.300 0.063 0.000 0.870 27 R HN 0.449 nan 8.270 nan 0.000 0.445 28 E N -0.546 119.670 120.200 0.027 0.000 2.445 28 E HA 0.059 4.409 4.350 -0.000 0.000 0.189 28 E C 0.531 177.107 176.600 -0.040 0.000 1.069 28 E CA 0.613 57.003 56.400 -0.017 0.000 0.871 28 E CB 0.651 30.317 29.700 -0.057 0.000 0.991 28 E HN 0.551 nan 8.360 nan 0.000 0.481 29 G N 0.859 109.646 108.800 -0.022 0.000 2.149 29 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.235 29 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.235 29 G C 0.285 175.150 174.900 -0.060 0.000 1.018 29 G CA 0.212 45.291 45.100 -0.035 0.000 0.728 29 G HN 0.500 nan 8.290 nan 0.000 0.508 30 A N -0.735 122.053 122.820 -0.052 0.000 2.322 30 A HA 0.955 5.274 4.320 -0.000 0.000 0.327 30 A C 0.290 177.829 177.584 -0.075 0.000 1.134 30 A CA -0.688 51.295 52.037 -0.090 0.000 0.831 30 A CB 1.045 19.987 19.000 -0.097 0.000 1.288 30 A HN 0.447 nan 8.150 nan 0.000 0.472 31 R N -0.435 119.957 120.500 -0.180 0.000 2.346 31 R HA 0.536 4.876 4.340 -0.000 0.000 0.311 31 R C -0.488 175.701 176.300 -0.184 0.000 0.983 31 R CA -0.305 55.684 56.100 -0.184 0.000 0.880 31 R CB 1.654 31.731 30.300 -0.372 0.000 1.100 31 R HN 0.725 nan 8.270 nan 0.000 0.453 32 V N -0.664 119.300 119.914 0.083 0.000 3.046 32 V HA 0.952 5.072 4.120 -0.000 0.000 0.316 32 V C -0.725 175.636 176.094 0.444 0.000 1.104 32 V CA -1.147 61.283 62.300 0.217 0.000 1.006 32 V CB 2.093 34.016 31.823 0.167 0.000 1.058 32 V HN 0.761 nan 8.190 nan 0.000 0.440 33 A N 3.805 126.901 122.820 0.461 0.000 2.285 33 A HA 0.764 5.084 4.320 -0.000 0.000 0.310 33 A C -0.481 177.195 177.584 0.154 0.000 1.266 33 A CA -0.567 51.651 52.037 0.303 0.000 0.832 33 A CB 0.531 19.671 19.000 0.233 0.000 1.163 33 A HN 0.764 nan 8.150 nan 0.000 0.499 34 I N 3.088 123.717 120.570 0.098 0.000 2.293 34 I HA 0.247 4.417 4.170 -0.000 0.000 0.299 34 I C 0.868 177.003 176.117 0.030 0.000 1.153 34 I CA 0.204 61.537 61.300 0.055 0.000 1.302 34 I CB -0.271 37.754 38.000 0.042 0.000 1.460 34 I HN 0.647 nan 8.210 nan 0.000 0.552 35 A N 5.263 128.100 122.820 0.028 0.000 2.290 35 A HA 0.637 4.957 4.320 -0.000 0.000 0.310 35 A C -0.378 177.208 177.584 0.004 0.000 1.202 35 A CA -0.291 51.752 52.037 0.010 0.000 0.837 35 A CB 0.864 19.872 19.000 0.015 0.000 1.139 35 A HN 0.665 nan 8.150 nan 0.000 0.509 36 D N 0.901 121.299 120.400 -0.003 0.000 2.622 36 D HA 0.261 4.900 4.640 -0.000 0.000 0.255 36 D C 0.625 176.920 176.300 -0.008 0.000 1.246 36 D CA -0.590 53.407 54.000 -0.006 0.000 0.795 36 D CB 1.165 41.961 40.800 -0.007 0.000 1.369 36 D HN 0.274 nan 8.370 nan 0.000 0.425 37 I N 1.050 121.616 120.570 -0.008 0.000 2.546 37 I HA 0.021 4.191 4.170 -0.000 0.000 0.255 37 I C 0.096 176.208 176.117 -0.009 0.000 1.163 37 I CA 0.696 61.991 61.300 -0.008 0.000 1.457 37 I CB 0.053 38.049 38.000 -0.008 0.000 1.092 37 I HN 0.275 nan 8.210 nan 0.000 0.434 38 N N 1.034 119.729 118.700 -0.008 0.000 2.527 38 N HA 0.050 4.790 4.740 -0.000 0.000 0.236 38 N C 0.513 176.019 175.510 -0.007 0.000 0.999 38 N CA -0.261 52.785 53.050 -0.007 0.000 0.935 38 N CB 1.027 39.510 38.487 -0.006 0.000 1.132 38 N HN 0.105 nan 8.380 nan 0.000 0.511 39 L N 3.093 124.312 121.223 -0.008 0.000 2.187 39 L HA -0.026 4.314 4.340 -0.000 0.000 0.213 39 L C 1.805 178.672 176.870 -0.005 0.000 1.100 39 L CA 1.751 56.586 54.840 -0.008 0.000 0.765 39 L CB -0.516 41.536 42.059 -0.011 0.000 0.904 39 L HN 0.707 nan 8.230 nan 0.000 0.437 40 E N -0.767 119.430 120.200 -0.004 0.000 2.023 40 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 40 E C 2.157 178.757 176.600 -0.001 0.000 1.003 40 E CA 1.359 57.758 56.400 -0.002 0.000 0.809 40 E CB -0.223 29.476 29.700 -0.002 0.000 0.755 40 E HN 0.623 nan 8.360 nan 0.000 0.449 41 A N 1.064 123.883 122.820 -0.002 0.000 1.902 41 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 41 A C 2.348 179.932 177.584 0.001 0.000 1.181 41 A CA 1.865 53.901 52.037 -0.001 0.000 0.623 41 A CB -0.768 18.230 19.000 -0.004 0.000 0.818 41 A HN 0.381 nan 8.150 nan 0.000 0.443 42 A N -0.003 122.817 122.820 -0.000 0.000 1.865 42 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 42 A C 2.274 179.862 177.584 0.007 0.000 1.191 42 A CA 1.657 53.695 52.037 0.003 0.000 0.623 42 A CB -0.550 18.450 19.000 -0.001 0.000 0.826 42 A HN 0.540 nan 8.150 nan 0.000 0.444 43 R N -0.646 119.857 120.500 0.005 0.000 2.073 43 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 43 R C 2.534 178.840 176.300 0.011 0.000 1.134 43 R CA 1.294 57.398 56.100 0.007 0.000 0.952 43 R CB -0.719 29.584 30.300 0.004 0.000 0.850 43 R HN 0.532 nan 8.270 nan 0.000 0.433 44 A N 0.721 123.546 122.820 0.008 0.000 1.892 44 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 44 A C 2.281 179.872 177.584 0.013 0.000 1.188 44 A CA 2.226 54.269 52.037 0.009 0.000 0.631 44 A CB -0.936 18.068 19.000 0.007 0.000 0.822 44 A HN 0.304 nan 8.150 nan 0.000 0.447 45 T N -0.062 114.500 114.554 0.012 0.000 2.821 45 T HA 0.070 4.420 4.350 -0.000 0.000 0.267 45 T C 2.216 176.930 174.700 0.025 0.000 1.046 45 T CA 1.403 63.513 62.100 0.016 0.000 1.139 45 T CB -0.408 68.467 68.868 0.011 0.000 0.871 45 T HN 0.607 nan 8.240 nan 0.000 0.454 46 A N 1.462 124.298 122.820 0.028 0.000 1.902 46 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 46 A C 2.615 180.221 177.584 0.037 0.000 1.181 46 A CA 1.834 53.894 52.037 0.039 0.000 0.623 46 A CB -1.046 17.978 19.000 0.040 0.000 0.818 46 A HN 0.500 nan 8.150 nan 0.000 0.443 47 A N -0.643 122.194 122.820 0.028 0.000 1.930 47 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 47 A C 1.981 179.580 177.584 0.025 0.000 1.175 47 A CA 1.738 53.790 52.037 0.025 0.000 0.627 47 A CB -0.473 18.538 19.000 0.019 0.000 0.815 47 A HN 0.633 nan 8.150 nan 0.000 0.443 48 E N -0.420 119.794 120.200 0.024 0.000 2.106 48 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 48 E C 1.779 178.395 176.600 0.027 0.000 0.984 48 E CA 1.117 57.531 56.400 0.023 0.000 0.806 48 E CB -0.152 29.559 29.700 0.019 0.000 0.750 48 E HN 0.694 nan 8.360 nan 0.000 0.458 49 I N -0.382 120.208 120.570 0.033 0.000 2.500 49 I HA 0.046 4.215 4.170 -0.000 0.000 0.252 49 I C 1.183 177.325 176.117 0.042 0.000 1.142 49 I CA 0.670 61.994 61.300 0.040 0.000 1.451 49 I CB 0.149 38.178 38.000 0.048 0.000 1.093 49 I HN 0.227 nan 8.210 nan 0.000 0.430 50 G N 0.048 108.873 108.800 0.042 0.000 2.371 50 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.663 50 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.663 50 G C -2.446 172.484 174.900 0.050 0.000 1.311 50 G CA -0.708 44.416 45.100 0.041 0.000 0.985 50 G HN -0.174 nan 8.290 nan 0.000 0.566 51 P HA -0.003 nan 4.420 nan 0.000 0.222 51 P C 1.824 179.166 177.300 0.069 0.000 1.142 51 P CA 2.470 65.602 63.100 0.052 0.000 0.788 51 P CB 0.086 31.810 31.700 0.042 0.000 0.767 52 A N -1.180 121.680 122.820 0.067 0.000 2.072 52 A HA 0.372 4.691 4.320 -0.000 0.000 0.216 52 A C 1.304 178.959 177.584 0.118 0.000 1.156 52 A CA 0.675 52.758 52.037 0.076 0.000 0.701 52 A CB -0.570 18.460 19.000 0.050 0.000 0.816 52 A HN 0.240 nan 8.150 nan 0.000 0.458 53 A N -0.376 122.512 122.820 0.113 0.000 2.305 53 A HA 0.560 4.879 4.320 -0.000 0.000 0.322 53 A C 0.061 177.722 177.584 0.130 0.000 1.187 53 A CA -0.044 52.076 52.037 0.137 0.000 0.825 53 A CB 0.091 19.152 19.000 0.101 0.000 1.164 53 A HN 1.064 nan 8.150 nan 0.000 0.498 54 C N 0.684 120.077 119.300 0.154 0.000 2.707 54 C HA 0.958 5.417 4.460 -0.000 0.000 0.313 54 C C 0.388 175.409 174.990 0.052 0.000 1.209 54 C CA -0.350 58.721 59.018 0.088 0.000 1.635 54 C CB 0.743 28.525 27.740 0.071 0.000 2.206 54 C HN 1.378 nan 8.230 nan 0.000 0.485 55 A N 2.150 124.980 122.820 0.017 0.000 2.306 55 A HA 0.914 5.234 4.320 -0.000 0.000 0.330 55 A C -0.726 176.843 177.584 -0.026 0.000 1.146 55 A CA -0.692 51.347 52.037 0.003 0.000 0.827 55 A CB 0.741 19.744 19.000 0.005 0.000 1.178 55 A HN 1.611 nan 8.150 nan 0.000 0.490 56 I N 0.091 120.645 120.570 -0.027 0.000 2.753 56 I HA 0.542 4.712 4.170 -0.000 0.000 0.291 56 I C -0.197 175.902 176.117 -0.030 0.000 1.425 56 I CA -0.572 60.702 61.300 -0.044 0.000 1.039 56 I CB 1.627 39.580 38.000 -0.078 0.000 1.349 56 I HN 0.881 nan 8.210 nan 0.000 0.430 57 A N 6.766 129.568 122.820 -0.029 0.000 2.401 57 A HA 0.646 4.966 4.320 -0.000 0.000 0.259 57 A C -1.148 176.423 177.584 -0.021 0.000 1.103 57 A CA -0.047 51.977 52.037 -0.022 0.000 0.789 57 A CB 0.707 19.694 19.000 -0.021 0.000 1.035 57 A HN 0.693 nan 8.150 nan 0.000 0.491 58 L N 2.115 123.330 121.223 -0.014 0.000 2.526 58 L HA 0.536 4.876 4.340 -0.000 0.000 0.263 58 L C -1.613 175.254 176.870 -0.005 0.000 0.943 58 L CA -0.237 54.597 54.840 -0.010 0.000 0.859 58 L CB 2.350 44.406 42.059 -0.005 0.000 1.313 58 L HN 0.670 nan 8.230 nan 0.000 0.406 59 D N 3.621 124.018 120.400 -0.004 0.000 2.446 59 D HA 0.192 4.832 4.640 -0.000 0.000 0.251 59 D C 1.069 177.373 176.300 0.005 0.000 1.137 59 D CA -0.182 53.817 54.000 -0.002 0.000 0.890 59 D CB 1.578 42.374 40.800 -0.007 0.000 1.071 59 D HN 0.449 nan 8.370 nan 0.000 0.528 60 V N 2.137 122.059 119.914 0.014 0.000 3.140 60 V HA -0.151 3.969 4.120 -0.000 0.000 0.269 60 V C 1.647 177.766 176.094 0.042 0.000 1.149 60 V CA 2.102 64.420 62.300 0.031 0.000 1.162 60 V CB -1.619 30.223 31.823 0.032 0.000 0.756 60 V HN 0.626 nan 8.190 nan 0.000 0.523 61 T N -2.969 111.598 114.554 0.022 0.000 3.086 61 T HA 0.187 4.537 4.350 -0.000 0.000 0.250 61 T C 0.236 174.930 174.700 -0.009 0.000 1.074 61 T CA 0.465 62.577 62.100 0.019 0.000 0.988 61 T CB -0.327 68.547 68.868 0.011 0.000 0.988 61 T HN 0.612 nan 8.240 nan 0.000 0.530 62 D N 0.400 120.791 120.400 -0.015 0.000 2.481 62 D HA 0.322 4.961 4.640 -0.000 0.000 0.246 62 D C 1.080 177.351 176.300 -0.047 0.000 1.109 62 D CA -0.554 53.423 54.000 -0.037 0.000 0.845 62 D CB 1.890 42.673 40.800 -0.028 0.000 1.160 62 D HN -0.121 nan 8.370 nan 0.000 0.534 63 Q N 3.602 123.349 119.800 -0.087 0.000 2.112 63 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 63 Q C 1.678 177.646 176.000 -0.054 0.000 0.987 63 Q CA 2.347 58.093 55.803 -0.094 0.000 0.858 63 Q CB -0.315 28.331 28.738 -0.153 0.000 0.905 63 Q HN 0.635 nan 8.270 nan 0.000 0.420 64 A N -0.666 122.125 122.820 -0.050 0.000 1.883 64 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 64 A C 2.322 179.889 177.584 -0.028 0.000 1.186 64 A CA 2.080 54.094 52.037 -0.037 0.000 0.624 64 A CB -1.279 17.700 19.000 -0.035 0.000 0.822 64 A HN 0.461 nan 8.150 nan 0.000 0.444 65 S N -0.665 115.019 115.700 -0.025 0.000 2.382 65 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 65 S C 1.881 176.472 174.600 -0.015 0.000 1.027 65 S CA 1.390 59.578 58.200 -0.020 0.000 0.991 65 S CB -0.565 62.625 63.200 -0.016 0.000 0.823 65 S HN 0.474 nan 8.310 nan 0.000 0.469 66 I N 1.412 121.977 120.570 -0.008 0.000 2.163 66 I HA -0.160 4.010 4.170 -0.000 0.000 0.240 66 I C 2.122 178.239 176.117 0.001 0.000 1.081 66 I CA 1.453 62.757 61.300 0.007 0.000 1.353 66 I CB -0.412 37.604 38.000 0.028 0.000 1.054 66 I HN 0.269 nan 8.210 nan 0.000 0.407 67 D N 0.580 120.976 120.400 -0.007 0.000 2.144 67 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 67 D C 2.303 178.592 176.300 -0.019 0.000 0.984 67 D CA 1.058 55.053 54.000 -0.010 0.000 0.834 67 D CB -0.254 40.538 40.800 -0.014 0.000 0.955 67 D HN 0.294 nan 8.370 nan 0.000 0.465 68 R N 0.166 120.652 120.500 -0.024 0.000 2.075 68 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 68 R C 2.526 178.800 176.300 -0.043 0.000 1.126 68 R CA 0.900 56.981 56.100 -0.033 0.000 0.963 68 R CB -0.628 29.653 30.300 -0.032 0.000 0.858 68 R HN 0.243 nan 8.270 nan 0.000 0.435 69 C N 0.365 119.641 119.300 -0.040 0.000 2.432 69 C HA -0.070 4.390 4.460 -0.000 0.000 0.277 69 C C 2.609 177.560 174.990 -0.065 0.000 1.249 69 C CA 0.714 59.699 59.018 -0.055 0.000 1.725 69 C CB -0.775 26.944 27.740 -0.035 0.000 2.028 69 C HN 0.261 nan 8.230 nan 0.000 0.477 70 V N 1.898 121.791 119.914 -0.035 0.000 2.261 70 V HA -0.120 3.999 4.120 -0.000 0.000 0.246 70 V C 3.036 179.107 176.094 -0.039 0.000 1.047 70 V CA 2.292 64.578 62.300 -0.024 0.000 1.015 70 V CB -1.523 30.302 31.823 0.003 0.000 0.642 70 V HN 0.703 nan 8.190 nan 0.000 0.446 71 A N -0.238 122.560 122.820 -0.036 0.000 1.883 71 A HA -0.323 3.997 4.320 -0.000 0.000 0.217 71 A C 2.291 179.837 177.584 -0.063 0.000 1.186 71 A CA 2.299 54.314 52.037 -0.038 0.000 0.624 71 A CB -0.603 18.379 19.000 -0.031 0.000 0.822 71 A HN 0.661 nan 8.150 nan 0.000 0.444 72 E N -0.243 119.905 120.200 -0.086 0.000 2.051 72 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 72 E C 1.935 178.419 176.600 -0.194 0.000 0.991 72 E CA 1.187 57.514 56.400 -0.121 0.000 0.799 72 E CB -0.233 29.393 29.700 -0.124 0.000 0.748 72 E HN 0.621 nan 8.360 nan 0.000 0.449 73 L N 0.581 121.653 121.223 -0.250 0.000 2.141 73 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 73 L C 2.548 179.277 176.870 -0.234 0.000 1.094 73 L CA 0.637 55.211 54.840 -0.443 0.000 0.763 73 L CB -0.252 41.529 42.059 -0.465 0.000 0.908 73 L HN 0.287 nan 8.230 nan 0.000 0.437 74 L N -0.491 120.683 121.223 -0.081 0.000 2.141 74 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 74 L C 1.861 178.734 176.870 0.005 0.000 1.094 74 L CA 1.203 56.050 54.840 0.011 0.000 0.763 74 L CB -0.387 41.681 42.059 0.014 0.000 0.908 74 L HN 0.276 nan 8.230 nan 0.000 0.437 75 D N -0.678 119.697 120.400 -0.042 0.000 2.162 75 D HA -0.093 4.547 4.640 -0.000 0.000 0.203 75 D C 2.313 178.596 176.300 -0.028 0.000 0.967 75 D CA 0.789 54.772 54.000 -0.028 0.000 0.840 75 D CB 0.124 40.898 40.800 -0.042 0.000 0.972 75 D HN 0.128 nan 8.370 nan 0.000 0.482 76 R N -0.574 119.863 120.500 -0.105 0.000 2.090 76 R HA -0.025 4.315 4.340 -0.000 0.000 0.228 76 R C 1.416 177.761 176.300 0.074 0.000 1.110 76 R CA 0.888 56.920 56.100 -0.114 0.000 0.973 76 R CB 0.019 30.112 30.300 -0.344 0.000 0.869 76 R HN 0.285 nan 8.270 nan 0.000 0.440 77 W N -1.488 119.817 121.300 0.009 0.000 2.699 77 W HA 0.342 5.002 4.660 -0.000 0.000 0.265 77 W C 1.391 177.914 176.519 0.006 0.000 1.210 77 W CA 0.818 58.168 57.345 0.009 0.000 1.414 77 W CB -0.232 29.235 29.460 0.012 0.000 1.043 77 W HN 0.367 nan 8.180 nan 0.000 0.599 78 G N 0.298 109.238 108.800 0.233 0.000 2.232 78 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.226 78 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.226 78 G C 0.192 175.169 174.900 0.128 0.000 0.996 78 G CA 0.461 45.642 45.100 0.135 0.000 0.626 78 G HN 0.644 nan 8.290 nan 0.000 0.509 79 S N -1.132 114.683 115.700 0.191 0.000 2.608 79 S HA 0.618 5.088 4.470 -0.000 0.000 0.285 79 S C -1.129 173.601 174.600 0.217 0.000 1.108 79 S CA -0.607 57.683 58.200 0.150 0.000 0.858 79 S CB 1.189 64.436 63.200 0.078 0.000 1.077 79 S HN 0.924 nan 8.310 nan 0.000 0.450 80 I N 2.886 123.567 120.570 0.185 0.000 2.330 80 I HA 0.332 4.502 4.170 -0.000 0.000 0.286 80 I C 0.093 176.262 176.117 0.086 0.000 1.025 80 I CA -0.695 60.730 61.300 0.209 0.000 1.197 80 I CB 1.220 39.356 38.000 0.227 0.000 1.358 80 I HN 0.706 nan 8.210 nan 0.000 0.467 81 D N 6.064 126.474 120.400 0.017 0.000 2.183 81 D HA 0.153 4.793 4.640 -0.000 0.000 0.205 81 D C 0.583 176.881 176.300 -0.003 0.000 0.962 81 D CA 1.437 55.426 54.000 -0.017 0.000 0.849 81 D CB 0.706 41.461 40.800 -0.074 0.000 0.978 81 D HN 0.347 nan 8.370 nan 0.000 0.488 82 I N 0.980 121.563 120.570 0.022 0.000 2.647 82 I HA 0.269 4.439 4.170 -0.000 0.000 0.295 82 I C -0.883 175.300 176.117 0.110 0.000 1.078 82 I CA -0.788 60.547 61.300 0.059 0.000 1.048 82 I CB 3.267 41.315 38.000 0.081 0.000 1.239 82 I HN -0.178 nan 8.210 nan 0.000 0.421 83 L N 6.990 128.271 121.223 0.097 0.000 2.404 83 L HA 0.582 4.922 4.340 -0.000 0.000 0.272 83 L C -1.530 175.392 176.870 0.087 0.000 0.980 83 L CA -0.588 54.311 54.840 0.098 0.000 0.836 83 L CB 1.877 43.980 42.059 0.074 0.000 1.238 83 L HN 0.348 nan 8.230 nan 0.000 0.408 84 V N 5.120 125.092 119.914 0.096 0.000 2.313 84 V HA 0.324 4.443 4.120 -0.000 0.000 0.278 84 V C 0.302 176.444 176.094 0.080 0.000 1.017 84 V CA -0.758 61.597 62.300 0.091 0.000 0.823 84 V CB 1.253 33.139 31.823 0.105 0.000 1.010 84 V HN 0.658 nan 8.190 nan 0.000 0.443 85 N N 4.003 122.739 118.700 0.061 0.000 2.671 85 N HA 0.030 4.770 4.740 -0.000 0.000 0.274 85 N C 0.957 176.493 175.510 0.043 0.000 1.188 85 N CA 0.180 53.254 53.050 0.040 0.000 1.065 85 N CB 0.306 38.803 38.487 0.016 0.000 1.415 85 N HN 0.719 nan 8.380 nan 0.000 0.511 86 N N 0.985 119.711 118.700 0.043 0.000 2.405 86 N HA 0.022 4.762 4.740 -0.000 0.000 0.175 86 N C 0.189 175.692 175.510 -0.012 0.000 1.051 86 N CA -0.149 52.913 53.050 0.019 0.000 0.899 86 N CB 0.282 38.764 38.487 -0.009 0.000 1.000 86 N HN 0.361 nan 8.380 nan 0.000 0.451 87 A N 0.284 123.099 122.820 -0.008 0.000 2.546 87 A HA 0.527 4.846 4.320 -0.000 0.000 0.243 87 A C 0.072 177.650 177.584 -0.010 0.000 1.063 87 A CA 0.485 52.514 52.037 -0.013 0.000 0.757 87 A CB -0.374 18.622 19.000 -0.006 0.000 0.991 87 A HN 0.498 nan 8.150 nan 0.000 0.503 88 A N 2.142 124.958 122.820 -0.006 0.000 2.586 88 A HA 0.663 4.983 4.320 -0.000 0.000 0.291 88 A C -1.236 176.370 177.584 0.037 0.000 1.062 88 A CA -0.525 51.523 52.037 0.017 0.000 0.666 88 A CB 0.627 19.654 19.000 0.046 0.000 1.281 88 A HN 0.897 nan 8.150 nan 0.000 0.421 89 L N 0.563 121.829 121.223 0.071 0.000 2.354 89 L HA 0.749 5.089 4.340 -0.000 0.000 0.269 89 L C -1.006 175.964 176.870 0.167 0.000 1.005 89 L CA -0.615 54.269 54.840 0.074 0.000 0.819 89 L CB 2.093 44.168 42.059 0.026 0.000 1.311 89 L HN 0.809 nan 8.230 nan 0.000 0.423 90 F N 1.755 121.646 119.950 -0.099 0.000 2.522 90 F HA 0.671 5.198 4.527 -0.000 0.000 0.324 90 F C -0.794 174.901 175.800 -0.175 0.000 1.077 90 F CA -0.088 57.751 58.000 -0.270 0.000 0.944 90 F CB 1.719 40.411 39.000 -0.513 0.000 1.175 90 F HN 0.386 nan 8.300 nan 0.000 0.468 91 D N 3.155 122.826 120.400 -1.215 0.000 2.683 91 D HA 0.545 5.185 4.640 -0.000 0.000 0.246 91 D C -1.996 173.768 176.300 -0.893 0.000 1.238 91 D CA -0.281 53.267 54.000 -0.752 0.000 0.759 91 D CB 2.000 42.618 40.800 -0.303 0.000 1.349 91 D HN 0.587 nan 8.370 nan 0.000 0.426 92 L N -0.406 120.508 121.223 -0.515 0.000 2.466 92 L HA 1.111 5.451 4.340 -0.000 0.000 0.258 92 L C -1.256 175.440 176.870 -0.290 0.000 0.973 92 L CA -0.956 53.635 54.840 -0.416 0.000 0.826 92 L CB 1.702 43.491 42.059 -0.451 0.000 1.372 92 L HN 0.575 nan 8.230 nan 0.000 0.409 93 A N 1.225 123.850 122.820 -0.325 0.000 2.594 93 A HA 0.773 5.093 4.320 -0.000 0.000 0.301 93 A C -3.179 174.224 177.584 -0.301 0.000 1.022 93 A CA -0.846 50.986 52.037 -0.342 0.000 0.738 93 A CB 0.459 19.383 19.000 -0.127 0.000 1.263 93 A HN 0.562 nan 8.150 nan 0.000 0.409 94 P HA 0.208 nan 4.420 nan 0.000 0.271 94 P C 1.131 178.370 177.300 -0.101 0.000 1.244 94 P CA -0.521 62.462 63.100 -0.196 0.000 0.793 94 P CB 0.410 32.014 31.700 -0.160 0.000 0.984 95 I N 1.060 121.592 120.570 -0.064 0.000 2.127 95 I HA -0.178 3.992 4.170 -0.000 0.000 0.241 95 I C 2.059 178.156 176.117 -0.033 0.000 1.075 95 I CA 2.031 63.307 61.300 -0.040 0.000 1.334 95 I CB -1.614 36.370 38.000 -0.027 0.000 1.040 95 I HN 0.196 nan 8.210 nan 0.000 0.405 96 V N -1.581 118.318 119.914 -0.025 0.000 3.383 96 V HA -0.089 4.031 4.120 -0.000 0.000 0.272 96 V C 1.456 177.545 176.094 -0.008 0.000 1.181 96 V CA 1.328 63.619 62.300 -0.015 0.000 1.171 96 V CB -0.955 30.865 31.823 -0.005 0.000 0.800 96 V HN 0.441 nan 8.190 nan 0.000 0.515 97 E N -0.136 120.057 120.200 -0.013 0.000 2.583 97 E HA 0.407 4.757 4.350 -0.000 0.000 0.213 97 E C 0.251 176.849 176.600 -0.004 0.000 0.989 97 E CA -0.342 56.061 56.400 0.004 0.000 0.991 97 E CB 0.655 30.374 29.700 0.033 0.000 1.040 97 E HN 0.600 nan 8.360 nan 0.000 0.481 98 I N 2.745 123.305 120.570 -0.017 0.000 2.556 98 I HA -0.014 4.156 4.170 -0.000 0.000 0.284 98 I C 0.818 176.936 176.117 0.003 0.000 1.114 98 I CA 0.259 61.555 61.300 -0.007 0.000 1.418 98 I CB 0.656 38.654 38.000 -0.004 0.000 1.394 98 I HN -0.013 nan 8.210 nan 0.000 0.552 99 T N 3.429 117.994 114.554 0.020 0.000 2.929 99 T HA 0.368 4.718 4.350 -0.000 0.000 0.284 99 T C 1.139 175.870 174.700 0.052 0.000 1.014 99 T CA -0.916 61.198 62.100 0.023 0.000 1.051 99 T CB 1.855 70.737 68.868 0.023 0.000 1.028 99 T HN 0.477 nan 8.240 nan 0.000 0.485 100 R N 0.649 121.171 120.500 0.037 0.000 2.120 100 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 100 R C 1.936 178.309 176.300 0.121 0.000 1.123 100 R CA 1.229 57.370 56.100 0.069 0.000 0.975 100 R CB -0.220 30.096 30.300 0.028 0.000 0.866 100 R HN 0.713 nan 8.270 nan 0.000 0.446 101 E N 0.289 120.533 120.200 0.073 0.000 2.072 101 E HA -0.116 4.233 4.350 -0.000 0.000 0.191 101 E C 1.883 178.525 176.600 0.070 0.000 0.985 101 E CA 1.069 57.506 56.400 0.062 0.000 0.801 101 E CB -0.629 29.091 29.700 0.035 0.000 0.750 101 E HN 0.105 nan 8.360 nan 0.000 0.452 102 S N 0.027 115.770 115.700 0.072 0.000 2.348 102 S HA -0.200 4.270 4.470 -0.000 0.000 0.221 102 S C 2.028 176.695 174.600 0.111 0.000 1.033 102 S CA 1.177 59.414 58.200 0.062 0.000 1.010 102 S CB -0.480 62.742 63.200 0.037 0.000 0.891 102 S HN 0.367 nan 8.310 nan 0.000 0.442 103 Y N 2.407 122.735 120.300 0.047 0.000 2.081 103 Y HA -0.217 4.333 4.550 -0.000 0.000 0.280 103 Y C 2.000 177.985 175.900 0.142 0.000 1.163 103 Y CA 2.482 60.643 58.100 0.102 0.000 1.135 103 Y CB -0.913 37.550 38.460 0.004 0.000 0.970 103 Y HN 0.276 nan 8.280 nan 0.000 0.498 104 D N -0.093 120.355 120.400 0.080 0.000 2.133 104 D HA -0.210 4.430 4.640 -0.000 0.000 0.192 104 D C 2.336 178.615 176.300 -0.036 0.000 1.001 104 D CA 1.716 55.714 54.000 -0.004 0.000 0.844 104 D CB -0.350 40.502 40.800 0.086 0.000 0.944 104 D HN 0.394 nan 8.370 nan 0.000 0.447 105 R N -0.063 120.434 120.500 -0.004 0.000 2.061 105 R HA -0.018 4.322 4.340 -0.000 0.000 0.230 105 R C 2.589 178.874 176.300 -0.025 0.000 1.140 105 R CA 0.660 56.756 56.100 -0.007 0.000 0.940 105 R CB -0.492 29.808 30.300 0.000 0.000 0.839 105 R HN 0.212 nan 8.270 nan 0.000 0.429 106 L N -0.315 120.888 121.223 -0.034 0.000 2.013 106 L HA -0.238 4.101 4.340 -0.000 0.000 0.212 106 L C 2.388 179.152 176.870 -0.176 0.000 1.073 106 L CA 1.642 56.432 54.840 -0.083 0.000 0.753 106 L CB -0.586 41.429 42.059 -0.074 0.000 0.890 106 L HN 0.171 nan 8.230 nan 0.000 0.432 107 F N 0.034 119.819 119.950 -0.276 0.000 2.206 107 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 107 F C 2.598 178.304 175.800 -0.158 0.000 1.090 107 F CA 1.075 58.907 58.000 -0.280 0.000 1.323 107 F CB -0.560 38.132 39.000 -0.513 0.000 1.028 107 F HN -0.006 nan 8.300 nan 0.000 0.492 108 A N 0.200 123.034 122.820 0.023 0.000 1.877 108 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 108 A C 2.236 179.832 177.584 0.019 0.000 1.186 108 A CA 1.813 53.869 52.037 0.032 0.000 0.620 108 A CB -0.877 18.133 19.000 0.017 0.000 0.822 108 A HN 0.371 nan 8.150 nan 0.000 0.443 109 I N -0.754 119.807 120.570 -0.015 0.000 2.385 109 I HA -0.122 4.048 4.170 -0.000 0.000 0.244 109 I C 1.998 178.087 176.117 -0.046 0.000 1.089 109 I CA 0.834 62.123 61.300 -0.018 0.000 1.410 109 I CB -0.405 37.585 38.000 -0.017 0.000 1.117 109 I HN 0.235 nan 8.210 nan 0.000 0.429 110 N N 0.599 119.238 118.700 -0.102 0.000 2.142 110 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 110 N C 1.704 177.109 175.510 -0.174 0.000 1.023 110 N CA 1.259 54.217 53.050 -0.154 0.000 0.852 110 N CB -0.278 38.059 38.487 -0.250 0.000 0.998 110 N HN 0.185 nan 8.380 nan 0.000 0.424 111 V N -0.511 119.290 119.914 -0.190 0.000 2.484 111 V HA 0.042 4.162 4.120 -0.000 0.000 0.236 111 V C 2.289 178.348 176.094 -0.059 0.000 1.062 111 V CA 1.086 63.299 62.300 -0.144 0.000 1.081 111 V CB -0.884 30.855 31.823 -0.141 0.000 0.751 111 V HN 0.230 nan 8.190 nan 0.000 0.484 112 S N 0.988 116.705 115.700 0.029 0.000 2.365 112 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 112 S C 2.089 176.787 174.600 0.163 0.000 1.039 112 S CA 2.260 60.549 58.200 0.149 0.000 1.033 112 S CB -0.892 62.449 63.200 0.236 0.000 0.887 112 S HN 0.655 nan 8.310 nan 0.000 0.447 113 G N 0.017 108.874 108.800 0.094 0.000 2.440 113 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 113 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 113 G C 1.540 176.463 174.900 0.038 0.000 1.154 113 G CA 1.580 46.728 45.100 0.081 0.000 0.767 113 G HN 0.570 nan 8.290 nan 0.000 0.552 114 T N 0.844 115.386 114.554 -0.020 0.000 2.777 114 T HA -0.082 4.267 4.350 -0.000 0.000 0.266 114 T C 2.213 176.862 174.700 -0.086 0.000 1.040 114 T CA 1.123 63.196 62.100 -0.045 0.000 1.141 114 T CB -0.223 68.605 68.868 -0.068 0.000 0.868 114 T HN 0.130 nan 8.240 nan 0.000 0.444 115 L N 0.783 121.902 121.223 -0.173 0.000 1.961 115 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 115 L C 1.928 178.582 176.870 -0.360 0.000 1.072 115 L CA 1.893 56.529 54.840 -0.339 0.000 0.749 115 L CB -1.094 40.616 42.059 -0.582 0.000 0.889 115 L HN 0.180 nan 8.230 nan 0.000 0.432 116 F N -1.227 118.721 119.950 -0.004 0.000 2.293 116 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 116 F C 2.414 178.212 175.800 -0.002 0.000 1.086 116 F CA 1.359 59.357 58.000 -0.003 0.000 1.375 116 F CB -0.822 38.176 39.000 -0.003 0.000 1.045 116 F HN 0.184 nan 8.300 nan 0.000 0.516 117 M N -0.568 119.100 119.600 0.114 0.000 2.175 117 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 117 M C 2.149 178.473 176.300 0.041 0.000 1.063 117 M CA 1.619 56.963 55.300 0.073 0.000 1.119 117 M CB -0.515 32.116 32.600 0.052 0.000 1.377 117 M HN 0.124 nan 8.290 nan 0.000 0.415 118 M N -0.995 118.608 119.600 0.004 0.000 2.099 118 M HA -0.257 4.223 4.480 -0.000 0.000 0.262 118 M C 2.293 178.592 176.300 -0.003 0.000 1.067 118 M CA 1.829 57.122 55.300 -0.011 0.000 1.124 118 M CB -0.465 32.107 32.600 -0.047 0.000 1.353 118 M HN 0.412 nan 8.290 nan 0.000 0.410 119 Q N -0.068 119.730 119.800 -0.003 0.000 2.084 119 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 119 Q C 1.888 177.910 176.000 0.038 0.000 0.978 119 Q CA 1.901 57.715 55.803 0.018 0.000 0.844 119 Q CB -0.071 28.699 28.738 0.052 0.000 0.898 119 Q HN 0.551 nan 8.270 nan 0.000 0.426 120 A N -0.070 122.785 122.820 0.059 0.000 1.858 120 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 120 A C 2.177 179.779 177.584 0.032 0.000 1.190 120 A CA 1.717 53.783 52.037 0.049 0.000 0.617 120 A CB -0.763 18.271 19.000 0.057 0.000 0.827 120 A HN 0.313 nan 8.150 nan 0.000 0.443 121 V N -0.256 119.678 119.914 0.034 0.000 2.548 121 V HA -0.153 3.967 4.120 -0.000 0.000 0.249 121 V C 2.985 179.090 176.094 0.018 0.000 1.055 121 V CA 1.615 63.936 62.300 0.035 0.000 1.065 121 V CB -1.166 30.685 31.823 0.047 0.000 0.681 121 V HN 0.617 nan 8.190 nan 0.000 0.462 122 A N 0.149 122.973 122.820 0.006 0.000 1.877 122 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 122 A C 2.403 179.965 177.584 -0.037 0.000 1.186 122 A CA 1.584 53.612 52.037 -0.014 0.000 0.620 122 A CB -0.504 18.485 19.000 -0.018 0.000 0.822 122 A HN 0.420 nan 8.150 nan 0.000 0.443 123 R N -0.562 119.921 120.500 -0.029 0.000 2.096 123 R HA -0.204 4.136 4.340 -0.000 0.000 0.240 123 R C 2.481 178.762 176.300 -0.032 0.000 1.139 123 R CA 1.515 57.592 56.100 -0.039 0.000 0.952 123 R CB -0.707 29.585 30.300 -0.014 0.000 0.854 123 R HN 0.547 nan 8.270 nan 0.000 0.436 124 A N 1.013 123.829 122.820 -0.008 0.000 1.877 124 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 124 A C 2.274 179.858 177.584 0.000 0.000 1.186 124 A CA 1.469 53.508 52.037 0.004 0.000 0.620 124 A CB -0.428 18.587 19.000 0.025 0.000 0.822 124 A HN 0.202 nan 8.150 nan 0.000 0.443 125 M N -0.630 118.969 119.600 -0.002 0.000 2.117 125 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 125 M C 2.084 178.370 176.300 -0.024 0.000 1.065 125 M CA 1.555 56.854 55.300 -0.002 0.000 1.114 125 M CB -0.537 32.065 32.600 0.003 0.000 1.361 125 M HN 0.389 nan 8.290 nan 0.000 0.408 126 I N 0.083 120.610 120.570 -0.072 0.000 2.226 126 I HA -0.259 3.910 4.170 -0.000 0.000 0.245 126 I C 2.670 178.746 176.117 -0.068 0.000 1.100 126 I CA 1.265 62.487 61.300 -0.130 0.000 1.374 126 I CB -0.592 37.226 38.000 -0.304 0.000 1.057 126 I HN 0.269 nan 8.210 nan 0.000 0.413 127 A N 0.843 123.634 122.820 -0.049 0.000 1.969 127 A HA -0.068 4.251 4.320 -0.000 0.000 0.218 127 A C 2.414 179.995 177.584 -0.006 0.000 1.169 127 A CA 1.604 53.627 52.037 -0.023 0.000 0.635 127 A CB -1.235 17.756 19.000 -0.016 0.000 0.810 127 A HN 0.464 nan 8.150 nan 0.000 0.445 128 G N -1.231 107.569 108.800 -0.001 0.000 2.432 128 G HA2 0.199 4.159 3.960 -0.000 0.000 0.219 128 G HA3 0.199 4.159 3.960 -0.000 0.000 0.219 128 G C 1.413 176.319 174.900 0.011 0.000 1.135 128 G CA 0.963 46.069 45.100 0.010 0.000 0.767 128 G HN 1.696 nan 8.290 nan 0.000 0.550 129 G N 0.092 108.898 108.800 0.010 0.000 2.162 129 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 129 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 129 G C 0.990 175.902 174.900 0.021 0.000 0.976 129 G CA 0.761 45.872 45.100 0.019 0.000 0.655 129 G HN 1.029 nan 8.290 nan 0.000 0.533 130 R N -0.318 120.192 120.500 0.016 0.000 2.642 130 R HA 0.523 4.863 4.340 -0.000 0.000 0.435 130 R C 1.147 177.453 176.300 0.010 0.000 1.046 130 R CA 0.538 56.645 56.100 0.011 0.000 1.103 130 R CB 0.026 30.328 30.300 0.003 0.000 1.425 130 R HN 1.646 nan 8.270 nan 0.000 0.586 131 G N 0.473 109.286 108.800 0.021 0.000 2.598 131 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.269 131 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.269 131 G C 0.112 175.016 174.900 0.008 0.000 1.289 131 G CA -0.146 44.967 45.100 0.022 0.000 0.926 131 G HN 0.907 nan 8.290 nan 0.000 0.567 132 G N -2.184 106.616 108.800 0.000 0.000 2.317 132 G HA2 0.601 4.561 3.960 -0.000 0.000 0.293 132 G HA3 0.601 4.561 3.960 -0.000 0.000 0.293 132 G C -1.767 173.123 174.900 -0.017 0.000 1.287 132 G CA 0.121 45.216 45.100 -0.009 0.000 0.850 132 G HN 0.891 nan 8.290 nan 0.000 0.515 133 K N 0.284 120.672 120.400 -0.019 0.000 2.426 133 K HA 0.629 4.949 4.320 -0.000 0.000 0.254 133 K C -0.949 175.650 176.600 -0.002 0.000 0.936 133 K CA -0.480 55.791 56.287 -0.026 0.000 0.801 133 K CB 2.208 34.679 32.500 -0.049 0.000 1.139 133 K HN 0.472 nan 8.250 nan 0.000 0.424 134 I N 4.192 124.758 120.570 -0.007 0.000 2.465 134 I HA 0.453 4.623 4.170 -0.000 0.000 0.291 134 I C -0.322 175.792 176.117 -0.005 0.000 1.014 134 I CA -0.851 60.452 61.300 0.004 0.000 1.093 134 I CB 1.516 39.515 38.000 -0.001 0.000 1.267 134 I HN 0.366 nan 8.210 nan 0.000 0.431 135 I N 6.093 126.671 120.570 0.014 0.000 2.439 135 I HA 0.329 4.498 4.170 -0.000 0.000 0.285 135 I C -0.653 175.478 176.117 0.024 0.000 1.021 135 I CA -0.655 60.650 61.300 0.009 0.000 1.091 135 I CB 1.493 39.505 38.000 0.019 0.000 1.242 135 I HN 0.511 nan 8.210 nan 0.000 0.439 136 N N 6.691 125.395 118.700 0.007 0.000 2.492 136 N HA 0.508 5.248 4.740 -0.000 0.000 0.289 136 N C -0.697 174.833 175.510 0.033 0.000 1.133 136 N CA -0.616 52.440 53.050 0.011 0.000 0.961 136 N CB 1.679 40.154 38.487 -0.020 0.000 1.186 136 N HN 0.365 nan 8.380 nan 0.000 0.493 137 M N 1.637 121.260 119.600 0.039 0.000 2.066 137 M HA 0.403 4.883 4.480 -0.000 0.000 0.340 137 M C 0.335 176.644 176.300 0.015 0.000 1.053 137 M CA -0.671 54.666 55.300 0.060 0.000 0.983 137 M CB 0.508 33.156 32.600 0.080 0.000 1.520 137 M HN 0.598 nan 8.290 nan 0.000 0.428 138 A N 3.001 125.831 122.820 0.018 0.000 3.516 138 A HA 0.877 5.196 4.320 -0.000 0.000 0.164 138 A C 0.121 177.708 177.584 0.005 0.000 1.887 138 A CA -0.270 51.755 52.037 -0.020 0.000 0.978 138 A CB 0.787 19.779 19.000 -0.013 0.000 1.863 138 A HN 0.712 nan 8.150 nan 0.000 0.697 139 S N -3.154 112.548 115.700 0.003 0.000 2.683 139 S HA 0.199 4.669 4.470 -0.000 0.000 0.278 139 S C 0.261 174.870 174.600 0.016 0.000 1.059 139 S CA 0.369 58.599 58.200 0.050 0.000 0.847 139 S CB 0.082 63.343 63.200 0.101 0.000 1.078 139 S HN 0.893 nan 8.310 nan 0.000 0.456 140 Q N 2.094 121.921 119.800 0.045 0.000 2.234 140 Q HA 0.007 4.347 4.340 -0.000 0.000 0.206 140 Q C 1.897 177.812 176.000 -0.141 0.000 0.980 140 Q CA 1.797 57.577 55.803 -0.038 0.000 0.869 140 Q CB -0.491 28.273 28.738 0.043 0.000 0.912 140 Q HN 0.810 nan 8.270 nan 0.000 0.436 141 A N 1.442 124.257 122.820 -0.010 0.000 2.070 141 A HA -0.038 4.281 4.320 -0.000 0.000 0.220 141 A C 2.239 179.747 177.584 -0.127 0.000 1.159 141 A CA 1.280 53.314 52.037 -0.005 0.000 0.656 141 A CB -0.913 18.227 19.000 0.232 0.000 0.800 141 A HN 0.578 nan 8.150 nan 0.000 0.453 142 G N -1.512 107.196 108.800 -0.153 0.000 2.712 142 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.212 142 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.212 142 G C 1.559 176.357 174.900 -0.169 0.000 1.142 142 G CA 0.089 45.092 45.100 -0.162 0.000 0.789 142 G HN 0.363 nan 8.290 nan 0.000 0.535 143 R N 0.060 120.394 120.500 -0.276 0.000 2.140 143 R HA 0.119 4.459 4.340 -0.000 0.000 0.213 143 R C 0.730 176.776 176.300 -0.424 0.000 1.059 143 R CA 0.552 56.432 56.100 -0.366 0.000 1.000 143 R CB -0.111 29.754 30.300 -0.726 0.000 0.910 143 R HN 0.427 nan 8.270 nan 0.000 0.455 144 R N -0.245 119.947 120.500 -0.513 0.000 2.643 144 R HA 0.398 4.738 4.340 -0.000 0.000 0.269 144 R C -0.398 175.772 176.300 -0.217 0.000 1.037 144 R CA -0.479 55.402 56.100 -0.364 0.000 0.894 144 R CB 0.381 30.340 30.300 -0.569 0.000 1.238 144 R HN -0.014 nan 8.270 nan 0.000 0.459 145 G N 0.667 109.407 108.800 -0.100 0.000 2.634 145 G HA2 0.436 4.396 3.960 -0.000 0.000 0.255 145 G HA3 0.436 4.396 3.960 -0.000 0.000 0.255 145 G C -0.866 174.026 174.900 -0.013 0.000 1.205 145 G CA -0.436 44.639 45.100 -0.041 0.000 0.884 145 G HN 0.594 nan 8.290 nan 0.000 0.549 146 E N -0.723 119.492 120.200 0.024 0.000 2.340 146 E HA 0.429 4.779 4.350 -0.000 0.000 0.273 146 E C 0.842 177.472 176.600 0.050 0.000 0.891 146 E CA -0.584 55.849 56.400 0.055 0.000 0.757 146 E CB 2.174 31.935 29.700 0.102 0.000 1.231 146 E HN 0.421 nan 8.360 nan 0.000 0.439 147 A N 2.559 125.411 122.820 0.054 0.000 1.892 147 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 147 A C 1.521 179.098 177.584 -0.012 0.000 1.188 147 A CA 1.573 53.627 52.037 0.027 0.000 0.631 147 A CB -0.413 18.611 19.000 0.038 0.000 0.822 147 A HN 0.563 nan 8.150 nan 0.000 0.447 148 L N -0.423 120.799 121.223 -0.002 0.000 2.741 148 L HA 0.166 4.506 4.340 -0.000 0.000 0.237 148 L C -0.154 176.646 176.870 -0.116 0.000 1.178 148 L CA -0.229 54.535 54.840 -0.127 0.000 0.973 148 L CB 0.696 42.627 42.059 -0.213 0.000 1.255 148 L HN 0.159 nan 8.230 nan 0.000 0.498 149 V N -1.229 118.673 119.914 -0.020 0.000 2.925 149 V HA 0.225 4.345 4.120 -0.000 0.000 0.361 149 V C 1.782 177.887 176.094 0.018 0.000 1.361 149 V CA 0.250 62.543 62.300 -0.011 0.000 1.184 149 V CB 0.418 32.315 31.823 0.125 0.000 1.245 149 V HN 0.369 nan 8.190 nan 0.000 0.575 150 G N 1.284 110.083 108.800 -0.002 0.000 2.553 150 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 150 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 150 G C 1.440 176.380 174.900 0.067 0.000 1.195 150 G CA 1.891 47.008 45.100 0.029 0.000 0.779 150 G HN 0.376 nan 8.290 nan 0.000 0.577 151 V N -0.140 119.819 119.914 0.075 0.000 2.233 151 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 151 V C 2.300 178.420 176.094 0.044 0.000 1.050 151 V CA 2.065 64.452 62.300 0.146 0.000 1.010 151 V CB -0.881 31.021 31.823 0.131 0.000 0.637 151 V HN 0.465 nan 8.190 nan 0.000 0.444 152 Y N 0.289 120.503 120.300 -0.144 0.000 2.165 152 Y HA -0.313 4.237 4.550 -0.000 0.000 0.286 152 Y C 2.601 178.431 175.900 -0.117 0.000 1.155 152 Y CA 1.822 59.817 58.100 -0.175 0.000 1.164 152 Y CB -0.715 37.601 38.460 -0.240 0.000 0.978 152 Y HN 0.254 nan 8.280 nan 0.000 0.513 153 C N 0.005 119.280 119.300 -0.042 0.000 2.429 153 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 153 C C 3.065 177.960 174.990 -0.159 0.000 1.262 153 C CA 1.193 60.148 59.018 -0.104 0.000 1.733 153 C CB -1.782 25.952 27.740 -0.009 0.000 2.010 153 C HN 0.739 nan 8.230 nan 0.000 0.483 154 A N 1.047 123.822 122.820 -0.076 0.000 1.908 154 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 154 A C 2.292 179.752 177.584 -0.206 0.000 1.181 154 A CA 2.844 54.874 52.037 -0.010 0.000 0.627 154 A CB -1.259 17.890 19.000 0.248 0.000 0.818 154 A HN 0.711 nan 8.150 nan 0.000 0.445 155 T N -2.524 111.721 114.554 -0.515 0.000 2.746 155 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 155 T C 1.787 176.202 174.700 -0.477 0.000 1.039 155 T CA 1.502 63.145 62.100 -0.762 0.000 1.142 155 T CB -0.220 68.122 68.868 -0.876 0.000 0.866 155 T HN 0.283 nan 8.240 nan 0.000 0.444 156 K N 1.541 121.659 120.400 -0.470 0.000 2.217 156 K HA 0.313 4.633 4.320 -0.000 0.000 0.202 156 K C 2.626 179.096 176.600 -0.216 0.000 1.051 156 K CA 1.113 57.187 56.287 -0.355 0.000 0.952 156 K CB -0.917 31.332 32.500 -0.417 0.000 0.736 156 K HN 0.554 nan 8.250 nan 0.000 0.453 157 A N 1.330 124.041 122.820 -0.183 0.000 1.930 157 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 157 A C 2.363 179.897 177.584 -0.084 0.000 1.175 157 A CA 1.784 53.757 52.037 -0.106 0.000 0.627 157 A CB -0.460 18.499 19.000 -0.069 0.000 0.815 157 A HN 0.258 nan 8.150 nan 0.000 0.443 158 A N -0.599 122.161 122.820 -0.099 0.000 1.969 158 A HA 0.070 4.390 4.320 -0.000 0.000 0.218 158 A C 2.180 179.710 177.584 -0.089 0.000 1.169 158 A CA 1.581 53.578 52.037 -0.067 0.000 0.635 158 A CB -0.716 18.256 19.000 -0.047 0.000 0.810 158 A HN 0.329 nan 8.150 nan 0.000 0.445 159 V N 0.177 120.015 119.914 -0.128 0.000 2.307 159 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 159 V C 2.401 178.447 176.094 -0.079 0.000 1.045 159 V CA 2.027 64.260 62.300 -0.112 0.000 1.024 159 V CB -0.629 31.116 31.823 -0.130 0.000 0.651 159 V HN 0.586 nan 8.190 nan 0.000 0.449 160 I N -0.004 120.523 120.570 -0.072 0.000 2.208 160 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 160 I C 2.714 178.808 176.117 -0.039 0.000 1.097 160 I CA 1.877 63.148 61.300 -0.047 0.000 1.363 160 I CB -0.402 37.576 38.000 -0.037 0.000 1.051 160 I HN 0.343 nan 8.210 nan 0.000 0.413 161 S N 0.935 116.611 115.700 -0.040 0.000 2.355 161 S HA -0.116 4.353 4.470 -0.000 0.000 0.222 161 S C 2.062 176.640 174.600 -0.037 0.000 1.031 161 S CA 1.198 59.380 58.200 -0.030 0.000 0.993 161 S CB -0.275 62.912 63.200 -0.022 0.000 0.859 161 S HN 0.341 nan 8.310 nan 0.000 0.453 162 L N 0.824 122.016 121.223 -0.051 0.000 2.131 162 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 162 L C 2.726 179.562 176.870 -0.056 0.000 1.092 162 L CA 1.486 56.290 54.840 -0.061 0.000 0.759 162 L CB -0.971 41.039 42.059 -0.082 0.000 0.903 162 L HN 0.344 nan 8.230 nan 0.000 0.435 163 T N -0.868 113.654 114.554 -0.054 0.000 2.788 163 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 163 T C 1.879 176.550 174.700 -0.048 0.000 1.044 163 T CA 1.265 63.334 62.100 -0.052 0.000 1.139 163 T CB -0.103 68.734 68.868 -0.052 0.000 0.867 163 T HN 0.433 nan 8.240 nan 0.000 0.454 164 Q N 0.595 120.371 119.800 -0.041 0.000 2.049 164 Q HA 0.003 4.342 4.340 -0.000 0.000 0.198 164 Q C 2.780 178.760 176.000 -0.033 0.000 0.971 164 Q CA 1.272 57.054 55.803 -0.036 0.000 0.833 164 Q CB -0.169 28.554 28.738 -0.025 0.000 0.896 164 Q HN 0.374 nan 8.270 nan 0.000 0.434 165 S N 1.140 116.821 115.700 -0.031 0.000 2.370 165 S HA -0.183 4.286 4.470 -0.000 0.000 0.226 165 S C 2.085 176.668 174.600 -0.028 0.000 1.033 165 S CA 1.180 59.363 58.200 -0.028 0.000 1.011 165 S CB -0.302 62.881 63.200 -0.029 0.000 0.852 165 S HN 0.490 nan 8.310 nan 0.000 0.457 166 A N 1.523 124.323 122.820 -0.034 0.000 1.897 166 A HA 0.168 4.488 4.320 -0.000 0.000 0.215 166 A C 2.357 179.927 177.584 -0.023 0.000 1.181 166 A CA 1.570 53.590 52.037 -0.028 0.000 0.620 166 A CB -1.475 17.503 19.000 -0.037 0.000 0.821 166 A HN 0.503 nan 8.150 nan 0.000 0.443 167 G N 0.174 108.953 108.800 -0.035 0.000 2.491 167 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 167 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 167 G C 1.543 176.419 174.900 -0.040 0.000 1.180 167 G CA 1.220 46.294 45.100 -0.043 0.000 0.774 167 G HN 0.435 nan 8.290 nan 0.000 0.562 168 L N 0.163 121.364 121.223 -0.038 0.000 2.141 168 L HA -0.030 4.309 4.340 -0.000 0.000 0.209 168 L C 2.625 179.479 176.870 -0.028 0.000 1.094 168 L CA 1.187 56.005 54.840 -0.037 0.000 0.763 168 L CB -0.336 41.704 42.059 -0.032 0.000 0.908 168 L HN 0.236 nan 8.230 nan 0.000 0.437 169 N N 0.281 118.973 118.700 -0.014 0.000 2.250 169 N HA -0.076 4.664 4.740 -0.000 0.000 0.181 169 N C 1.672 177.201 175.510 0.032 0.000 1.017 169 N CA 1.068 54.121 53.050 0.005 0.000 0.866 169 N CB 0.074 38.570 38.487 0.015 0.000 0.985 169 N HN 0.203 nan 8.380 nan 0.000 0.429 170 L N -0.331 120.917 121.223 0.042 0.000 2.529 170 L HA 0.168 4.508 4.340 -0.000 0.000 0.223 170 L C 1.711 178.613 176.870 0.052 0.000 1.113 170 L CA -0.052 54.849 54.840 0.101 0.000 0.861 170 L CB -0.092 42.012 42.059 0.075 0.000 1.012 170 L HN 0.138 nan 8.230 nan 0.000 0.461 171 I N 1.183 121.747 120.570 -0.010 0.000 2.454 171 I HA -0.270 3.900 4.170 -0.000 0.000 0.254 171 I C 2.730 178.813 176.117 -0.056 0.000 1.156 171 I CA 1.423 62.703 61.300 -0.032 0.000 1.433 171 I CB -0.245 37.721 38.000 -0.056 0.000 1.082 171 I HN 0.265 nan 8.210 nan 0.000 0.432 172 R N -1.038 119.390 120.500 -0.119 0.000 2.189 172 R HA -0.125 4.215 4.340 -0.000 0.000 0.223 172 R C 1.172 177.305 176.300 -0.277 0.000 1.092 172 R CA 1.723 57.693 56.100 -0.215 0.000 0.989 172 R CB -1.061 29.058 30.300 -0.301 0.000 0.876 172 R HN 0.463 nan 8.270 nan 0.000 0.457 173 H N -0.210 118.854 119.070 -0.009 0.000 2.529 173 H HA 0.263 4.819 4.556 -0.000 0.000 0.277 173 H C 0.701 176.024 175.328 -0.008 0.000 1.004 173 H CA 0.339 56.383 56.048 -0.006 0.000 1.167 173 H CB 1.133 30.892 29.762 -0.005 0.000 1.445 173 H HN 0.546 nan 8.280 nan 0.000 0.554 174 G N 1.100 109.936 108.800 0.060 0.000 2.137 174 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.237 174 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.237 174 G C -0.045 174.873 174.900 0.030 0.000 1.002 174 G CA -0.002 45.119 45.100 0.035 0.000 0.702 174 G HN 0.349 nan 8.290 nan 0.000 0.515 175 I N 0.796 121.390 120.570 0.040 0.000 2.355 175 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 175 I C -0.304 175.811 176.117 -0.003 0.000 0.999 175 I CA -0.941 60.372 61.300 0.021 0.000 1.163 175 I CB 1.355 39.378 38.000 0.038 0.000 1.316 175 I HN 0.017 nan 8.210 nan 0.000 0.454 176 N N 5.460 124.146 118.700 -0.023 0.000 2.434 176 N HA 0.403 5.143 4.740 -0.000 0.000 0.272 176 N C -0.997 174.485 175.510 -0.046 0.000 1.040 176 N CA -0.278 52.745 53.050 -0.044 0.000 0.956 176 N CB 1.715 40.166 38.487 -0.060 0.000 1.108 176 N HN 0.214 nan 8.380 nan 0.000 0.481 177 V N 2.988 122.870 119.914 -0.054 0.000 2.409 177 V HA 0.517 4.637 4.120 -0.000 0.000 0.291 177 V C -0.348 175.697 176.094 -0.081 0.000 1.020 177 V CA -0.744 61.524 62.300 -0.054 0.000 0.848 177 V CB 0.962 32.760 31.823 -0.042 0.000 0.990 177 V HN 0.686 nan 8.190 nan 0.000 0.430 178 N N 2.179 120.826 118.700 -0.089 0.000 2.774 178 N HA 0.870 5.610 4.740 -0.000 0.000 0.264 178 N C -0.865 174.588 175.510 -0.096 0.000 1.415 178 N CA -0.442 52.529 53.050 -0.132 0.000 0.815 178 N CB 2.663 41.024 38.487 -0.210 0.000 1.514 178 N HN 0.750 nan 8.380 nan 0.000 0.523 179 A N 0.338 123.095 122.820 -0.104 0.000 2.515 179 A HA 0.784 5.104 4.320 -0.000 0.000 0.296 179 A C -1.093 176.488 177.584 -0.005 0.000 1.094 179 A CA -0.542 51.471 52.037 -0.040 0.000 0.718 179 A CB 1.146 20.130 19.000 -0.027 0.000 1.307 179 A HN 0.537 nan 8.150 nan 0.000 0.408 180 I N 0.933 121.534 120.570 0.052 0.000 2.441 180 I HA 0.573 4.743 4.170 -0.000 0.000 0.295 180 I C 0.317 176.500 176.117 0.110 0.000 0.994 180 I CA -0.542 60.823 61.300 0.109 0.000 1.144 180 I CB 2.092 40.174 38.000 0.136 0.000 1.314 180 I HN 0.716 nan 8.210 nan 0.000 0.445 181 A N 8.044 130.940 122.820 0.126 0.000 2.431 181 A HA 0.707 5.027 4.320 -0.000 0.000 0.318 181 A C -2.679 174.978 177.584 0.121 0.000 1.330 181 A CA -1.522 50.580 52.037 0.109 0.000 0.804 181 A CB 0.207 19.268 19.000 0.101 0.000 1.135 181 A HN 0.314 nan 8.150 nan 0.000 0.483 182 P HA 0.364 nan 4.420 nan 0.000 0.274 182 P C 0.919 178.288 177.300 0.115 0.000 1.246 182 P CA 0.081 63.249 63.100 0.113 0.000 0.795 182 P CB 1.225 32.990 31.700 0.108 0.000 1.006 183 G N -0.049 108.816 108.800 0.108 0.000 3.380 183 G HA2 0.345 4.305 3.960 -0.000 0.000 0.188 183 G HA3 0.345 4.305 3.960 -0.000 0.000 0.188 183 G C -0.477 174.504 174.900 0.135 0.000 1.892 183 G CA -0.226 44.948 45.100 0.123 0.000 0.912 183 G HN 0.483 nan 8.290 nan 0.000 0.609 184 V N -0.091 119.905 119.914 0.137 0.000 2.318 184 V HA 0.651 4.771 4.120 -0.000 0.000 0.271 184 V C -0.412 175.782 176.094 0.167 0.000 1.030 184 V CA -1.070 61.350 62.300 0.199 0.000 0.844 184 V CB 0.829 32.772 31.823 0.201 0.000 1.015 184 V HN 0.220 nan 8.190 nan 0.000 0.460 185 V N 4.123 124.165 119.914 0.213 0.000 2.439 185 V HA 0.337 4.457 4.120 -0.000 0.000 0.282 185 V C 0.472 176.735 176.094 0.281 0.000 1.039 185 V CA -0.308 62.093 62.300 0.168 0.000 0.913 185 V CB 1.410 33.304 31.823 0.117 0.000 0.983 185 V HN 0.915 nan 8.190 nan 0.000 0.460 186 D N 2.514 122.993 120.400 0.131 0.000 2.414 186 D HA 0.480 5.120 4.640 -0.000 0.000 0.242 186 D C 0.249 176.690 176.300 0.236 0.000 1.129 186 D CA 0.884 54.938 54.000 0.090 0.000 0.885 186 D CB 1.729 42.504 40.800 -0.041 0.000 1.198 186 D HN 0.824 nan 8.370 nan 0.000 0.437 187 G N 1.221 110.179 108.800 0.264 0.000 2.608 187 G HA2 0.224 4.184 3.960 -0.000 0.000 0.291 187 G HA3 0.224 4.184 3.960 -0.000 0.000 0.291 187 G C 0.513 175.467 174.900 0.090 0.000 1.425 187 G CA -0.398 44.858 45.100 0.259 0.000 0.787 187 G HN 0.424 nan 8.290 nan 0.000 0.484 188 E N -0.847 119.436 120.200 0.138 0.000 2.072 188 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 188 E C 1.776 178.398 176.600 0.037 0.000 0.982 188 E CA 1.618 58.064 56.400 0.077 0.000 0.803 188 E CB -0.570 29.179 29.700 0.082 0.000 0.755 188 E HN 0.806 nan 8.360 nan 0.000 0.453 189 H N -0.926 118.161 119.070 0.028 0.000 2.501 189 H HA -0.163 4.393 4.556 -0.000 0.000 0.296 189 H C 1.293 176.582 175.328 -0.064 0.000 1.115 189 H CA 1.417 57.438 56.048 -0.045 0.000 1.242 189 H CB -0.776 28.905 29.762 -0.135 0.000 1.363 189 H HN 0.269 nan 8.280 nan 0.000 0.537 190 W N 1.211 122.102 121.300 -0.681 0.000 2.525 190 W HA -0.067 4.593 4.660 -0.000 0.000 0.259 190 W C 1.568 177.991 176.519 -0.160 0.000 1.253 190 W CA 0.947 58.026 57.345 -0.444 0.000 1.262 190 W CB 0.146 29.351 29.460 -0.425 0.000 1.122 190 W HN 0.274 nan 8.180 nan 0.000 0.607 191 D N -0.976 119.481 120.400 0.095 0.000 2.097 191 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 191 D C 2.404 178.753 176.300 0.082 0.000 0.989 191 D CA 1.929 55.984 54.000 0.091 0.000 0.827 191 D CB -0.842 39.992 40.800 0.057 0.000 0.966 191 D HN 0.168 nan 8.370 nan 0.000 0.456 192 G N 0.016 108.846 108.800 0.050 0.000 2.396 192 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.214 192 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.214 192 G C 1.843 176.774 174.900 0.052 0.000 1.166 192 G CA 0.690 45.816 45.100 0.044 0.000 0.793 192 G HN 0.231 nan 8.290 nan 0.000 0.533 193 V N 1.556 121.478 119.914 0.012 0.000 2.332 193 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 193 V C 2.438 178.671 176.094 0.232 0.000 1.055 193 V CA 2.433 64.738 62.300 0.007 0.000 1.038 193 V CB -0.517 31.085 31.823 -0.369 0.000 0.651 193 V HN 0.517 nan 8.190 nan 0.000 0.450 194 D N 0.196 120.779 120.400 0.306 0.000 2.117 194 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 194 D C 2.099 178.565 176.300 0.276 0.000 0.987 194 D CA 1.417 55.659 54.000 0.403 0.000 0.829 194 D CB -0.163 40.839 40.800 0.336 0.000 0.961 194 D HN 0.376 nan 8.370 nan 0.000 0.460 195 A N 0.556 123.476 122.820 0.166 0.000 1.902 195 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 195 A C 2.144 179.769 177.584 0.069 0.000 1.181 195 A CA 1.345 53.438 52.037 0.094 0.000 0.623 195 A CB -0.460 18.568 19.000 0.048 0.000 0.818 195 A HN 0.084 nan 8.150 nan 0.000 0.443 196 K N -0.675 119.761 120.400 0.058 0.000 1.991 196 K HA -0.148 4.172 4.320 -0.000 0.000 0.212 196 K C 1.721 178.380 176.600 0.099 0.000 1.049 196 K CA 1.685 57.968 56.287 -0.007 0.000 0.932 196 K CB -0.861 31.617 32.500 -0.035 0.000 0.717 196 K HN 0.569 nan 8.250 nan 0.000 0.441 197 F N 1.217 121.302 119.950 0.224 0.000 2.134 197 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 197 F C 2.552 178.452 175.800 0.167 0.000 1.097 197 F CA 1.145 59.285 58.000 0.233 0.000 1.264 197 F CB -0.520 38.595 39.000 0.192 0.000 1.001 197 F HN 0.071 nan 8.300 nan 0.000 0.479 198 A N -0.328 122.673 122.820 0.302 0.000 1.908 198 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 198 A C 1.795 179.443 177.584 0.107 0.000 1.181 198 A CA 2.372 54.514 52.037 0.175 0.000 0.627 198 A CB -0.979 18.096 19.000 0.126 0.000 0.818 198 A HN 0.410 nan 8.150 nan 0.000 0.445 199 D N -2.275 118.148 120.400 0.039 0.000 2.162 199 D HA -0.081 4.559 4.640 -0.000 0.000 0.203 199 D C 1.602 177.869 176.300 -0.056 0.000 0.967 199 D CA 0.973 54.931 54.000 -0.069 0.000 0.840 199 D CB -0.208 40.465 40.800 -0.212 0.000 0.972 199 D HN 0.595 nan 8.370 nan 0.000 0.482 200 Y N 0.377 120.701 120.300 0.041 0.000 2.373 200 Y HA 0.079 4.629 4.550 -0.000 0.000 0.293 200 Y C 1.263 177.207 175.900 0.074 0.000 1.129 200 Y CA 0.806 58.927 58.100 0.036 0.000 1.226 200 Y CB 0.346 38.805 38.460 -0.002 0.000 1.000 200 Y HN 0.059 nan 8.280 nan 0.000 0.549 201 E N -0.697 119.657 120.200 0.257 0.000 2.660 201 E HA 0.071 4.420 4.350 -0.000 0.000 0.216 201 E C -0.380 176.298 176.600 0.130 0.000 0.986 201 E CA -0.139 56.376 56.400 0.192 0.000 1.037 201 E CB 0.196 30.026 29.700 0.218 0.000 1.041 201 E HN 0.184 nan 8.360 nan 0.000 0.480 202 N N 1.552 120.316 118.700 0.106 0.000 2.681 202 N HA -0.173 4.567 4.740 -0.000 0.000 0.259 202 N C -1.501 174.052 175.510 0.072 0.000 1.066 202 N CA 0.553 53.647 53.050 0.072 0.000 0.717 202 N CB -1.034 37.489 38.487 0.060 0.000 0.885 202 N HN 0.236 nan 8.380 nan 0.000 0.547 203 L N 0.455 121.728 121.223 0.083 0.000 2.370 203 L HA 0.672 5.012 4.340 -0.000 0.000 0.266 203 L C -1.877 175.031 176.870 0.064 0.000 1.002 203 L CA -2.138 52.748 54.840 0.076 0.000 0.818 203 L CB 1.842 43.961 42.059 0.100 0.000 1.325 203 L HN 0.035 nan 8.230 nan 0.000 0.418 204 P HA 0.081 nan 4.420 nan 0.000 0.266 204 P C -0.941 176.388 177.300 0.047 0.000 1.195 204 P CA -0.239 62.884 63.100 0.039 0.000 0.768 204 P CB 0.351 32.068 31.700 0.028 0.000 0.838 205 R N 2.573 123.099 120.500 0.043 0.000 2.473 205 R HA 0.269 4.609 4.340 -0.000 0.000 0.315 205 R C 1.364 177.692 176.300 0.045 0.000 0.972 205 R CA 0.944 57.074 56.100 0.050 0.000 1.047 205 R CB -0.895 29.427 30.300 0.037 0.000 0.932 205 R HN 0.885 nan 8.270 nan 0.000 0.411 206 G N 2.357 111.194 108.800 0.061 0.000 2.195 206 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.224 206 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.224 206 G C 0.802 175.713 174.900 0.018 0.000 0.990 206 G CA 0.330 45.453 45.100 0.039 0.000 0.639 206 G HN 0.602 nan 8.290 nan 0.000 0.514 207 E N 0.866 121.084 120.200 0.031 0.000 2.107 207 E HA 0.043 4.393 4.350 -0.000 0.000 0.191 207 E C 2.179 178.781 176.600 0.004 0.000 0.982 207 E CA 1.945 58.352 56.400 0.013 0.000 0.809 207 E CB -0.182 29.533 29.700 0.026 0.000 0.756 207 E HN 0.396 nan 8.360 nan 0.000 0.459 208 K N 1.209 121.635 120.400 0.043 0.000 2.009 208 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 208 K C 2.065 178.642 176.600 -0.038 0.000 1.049 208 K CA 1.964 58.268 56.287 0.029 0.000 0.929 208 K CB -0.306 32.273 32.500 0.131 0.000 0.714 208 K HN 0.087 nan 8.250 nan 0.000 0.440 209 K N 0.098 120.473 120.400 -0.043 0.000 2.147 209 K HA -0.159 4.160 4.320 -0.000 0.000 0.205 209 K C 2.274 178.673 176.600 -0.335 0.000 1.049 209 K CA 1.245 57.319 56.287 -0.356 0.000 0.936 209 K CB -0.076 32.244 32.500 -0.300 0.000 0.722 209 K HN 0.098 nan 8.250 nan 0.000 0.446 210 R N 0.596 120.991 120.500 -0.174 0.000 2.057 210 R HA -0.112 4.228 4.340 -0.000 0.000 0.229 210 R C 2.253 178.480 176.300 -0.122 0.000 1.136 210 R CA 1.571 57.588 56.100 -0.138 0.000 0.952 210 R CB -0.105 30.147 30.300 -0.079 0.000 0.848 210 R HN 0.305 nan 8.270 nan 0.000 0.430 211 Q N -0.120 119.624 119.800 -0.093 0.000 2.045 211 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 211 Q C 2.182 178.131 176.000 -0.084 0.000 0.991 211 Q CA 2.088 57.849 55.803 -0.070 0.000 0.851 211 Q CB -0.124 28.585 28.738 -0.049 0.000 0.911 211 Q HN 0.211 nan 8.270 nan 0.000 0.418 212 V N 0.450 120.291 119.914 -0.123 0.000 2.287 212 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 212 V C 2.243 178.263 176.094 -0.123 0.000 1.053 212 V CA 2.037 64.269 62.300 -0.114 0.000 1.027 212 V CB -1.297 30.440 31.823 -0.143 0.000 0.646 212 V HN 0.566 nan 8.190 nan 0.000 0.447 213 G N -0.497 108.186 108.800 -0.196 0.000 2.418 213 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 213 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 213 G C 1.690 176.546 174.900 -0.073 0.000 1.158 213 G CA 0.946 45.953 45.100 -0.155 0.000 0.771 213 G HN 0.636 nan 8.290 nan 0.000 0.545 214 A N 0.715 123.494 122.820 -0.068 0.000 2.066 214 A HA 0.452 4.772 4.320 -0.000 0.000 0.218 214 A C 2.597 180.171 177.584 -0.016 0.000 1.157 214 A CA 1.755 53.770 52.037 -0.038 0.000 0.670 214 A CB -0.351 18.625 19.000 -0.040 0.000 0.804 214 A HN 0.678 nan 8.150 nan 0.000 0.453 215 A N -0.537 122.275 122.820 -0.013 0.000 2.123 215 A HA 0.334 4.654 4.320 -0.000 0.000 0.214 215 A C 0.914 178.517 177.584 0.032 0.000 1.152 215 A CA 0.299 52.342 52.037 0.009 0.000 0.728 215 A CB -0.421 18.588 19.000 0.014 0.000 0.814 215 A HN 0.239 nan 8.150 nan 0.000 0.464 216 V N 1.600 121.537 119.914 0.037 0.000 2.485 216 V HA 0.035 4.155 4.120 -0.000 0.000 0.287 216 V C -1.168 174.977 176.094 0.085 0.000 1.022 216 V CA -0.603 61.740 62.300 0.073 0.000 1.067 216 V CB 0.858 32.730 31.823 0.081 0.000 0.967 216 V HN 0.292 nan 8.190 nan 0.000 0.479 217 P HA -0.232 nan 4.420 nan 0.000 0.215 217 P C 1.670 179.024 177.300 0.090 0.000 1.163 217 P CA 1.426 64.568 63.100 0.070 0.000 0.894 217 P CB -0.012 31.729 31.700 0.068 0.000 0.791 218 F N -0.470 119.477 119.950 -0.004 0.000 2.184 218 F HA -0.147 4.380 4.527 -0.000 0.000 0.301 218 F C 1.612 177.404 175.800 -0.013 0.000 1.076 218 F CA 2.117 60.112 58.000 -0.007 0.000 1.295 218 F CB -0.522 38.478 39.000 -0.001 0.000 1.026 218 F HN 0.134 nan 8.300 nan 0.000 0.494 219 G N 0.280 109.161 108.800 0.136 0.000 2.168 219 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.197 219 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.197 219 G C 0.135 175.093 174.900 0.097 0.000 0.997 219 G CA -0.072 45.052 45.100 0.041 0.000 0.658 219 G HN 0.745 nan 8.290 nan 0.000 0.513 220 R N -1.653 118.959 120.500 0.187 0.000 2.741 220 R HA 0.715 5.055 4.340 -0.000 0.000 0.276 220 R C -0.528 175.804 176.300 0.053 0.000 1.028 220 R CA -1.044 55.118 56.100 0.103 0.000 0.865 220 R CB 0.410 30.793 30.300 0.139 0.000 1.268 220 R HN 0.242 nan 8.270 nan 0.000 0.475 221 M N 1.299 120.880 119.600 -0.030 0.000 2.240 221 M HA 0.316 4.796 4.480 -0.000 0.000 0.333 221 M C 0.573 176.846 176.300 -0.046 0.000 1.110 221 M CA 0.449 55.706 55.300 -0.071 0.000 1.173 221 M CB 1.084 33.578 32.600 -0.177 0.000 1.458 221 M HN 0.841 nan 8.290 nan 0.000 0.458 222 G N 2.779 111.562 108.800 -0.029 0.000 2.664 222 G HA2 0.272 4.232 3.960 -0.000 0.000 0.242 222 G HA3 0.272 4.232 3.960 -0.000 0.000 0.242 222 G C -0.828 174.063 174.900 -0.015 0.000 1.225 222 G CA -0.413 44.669 45.100 -0.030 0.000 0.849 222 G HN 0.778 nan 8.290 nan 0.000 0.581 223 R N 0.062 120.549 120.500 -0.021 0.000 2.725 223 R HA 0.495 4.835 4.340 -0.000 0.000 0.277 223 R C 1.106 177.411 176.300 0.010 0.000 0.987 223 R CA -0.291 55.807 56.100 -0.004 0.000 0.901 223 R CB 1.678 31.971 30.300 -0.011 0.000 1.207 223 R HN 0.536 nan 8.270 nan 0.000 0.463 224 A N 1.964 124.791 122.820 0.012 0.000 1.978 224 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 224 A C 1.299 178.925 177.584 0.071 0.000 1.170 224 A CA 1.706 53.754 52.037 0.017 0.000 0.636 224 A CB -0.300 18.685 19.000 -0.024 0.000 0.810 224 A HN 0.803 nan 8.150 nan 0.000 0.448 225 E N 0.577 120.807 120.200 0.051 0.000 2.268 225 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 225 E C 1.235 177.868 176.600 0.055 0.000 0.995 225 E CA 1.096 57.533 56.400 0.062 0.000 0.836 225 E CB -0.194 29.529 29.700 0.040 0.000 0.763 225 E HN 0.579 nan 8.360 nan 0.000 0.491 226 D N -0.437 119.979 120.400 0.027 0.000 2.224 226 D HA -0.086 4.553 4.640 -0.000 0.000 0.205 226 D C 1.234 177.562 176.300 0.048 0.000 0.965 226 D CA 0.666 54.662 54.000 -0.005 0.000 0.852 226 D CB 0.165 40.922 40.800 -0.071 0.000 0.947 226 D HN 0.148 nan 8.370 nan 0.000 0.494 227 L N 0.536 121.836 121.223 0.127 0.000 2.416 227 L HA 0.016 4.356 4.340 -0.000 0.000 0.216 227 L C 2.551 179.546 176.870 0.208 0.000 1.098 227 L CA 0.829 55.796 54.840 0.212 0.000 0.840 227 L CB -1.297 40.982 42.059 0.368 0.000 0.981 227 L HN 0.062 nan 8.230 nan 0.000 0.462 228 T N -3.199 111.491 114.554 0.227 0.000 2.759 228 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 228 T C 2.060 176.802 174.700 0.069 0.000 1.042 228 T CA 1.256 63.445 62.100 0.148 0.000 1.140 228 T CB -0.950 68.034 68.868 0.193 0.000 0.864 228 T HN 0.294 nan 8.240 nan 0.000 0.455 229 G N 1.185 110.030 108.800 0.075 0.000 2.446 229 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 229 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 229 G C 1.526 176.479 174.900 0.087 0.000 1.168 229 G CA 1.268 46.409 45.100 0.067 0.000 0.771 229 G HN 0.483 nan 8.290 nan 0.000 0.551 230 M N 1.544 121.188 119.600 0.074 0.000 2.175 230 M HA 0.271 4.751 4.480 -0.000 0.000 0.264 230 M C 2.657 179.016 176.300 0.099 0.000 1.063 230 M CA 1.369 56.744 55.300 0.125 0.000 1.119 230 M CB -0.556 32.117 32.600 0.120 0.000 1.377 230 M HN 0.225 nan 8.290 nan 0.000 0.415 231 A N 0.247 123.029 122.820 -0.064 0.000 1.908 231 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 231 A C 2.198 179.807 177.584 0.042 0.000 1.181 231 A CA 2.103 54.021 52.037 -0.198 0.000 0.627 231 A CB -1.100 17.411 19.000 -0.814 0.000 0.818 231 A HN 0.599 nan 8.150 nan 0.000 0.445 232 I N -2.216 118.402 120.570 0.079 0.000 2.133 232 I HA -0.196 3.974 4.170 -0.000 0.000 0.238 232 I C 2.334 178.442 176.117 -0.015 0.000 1.074 232 I CA 1.585 62.879 61.300 -0.010 0.000 1.342 232 I CB -0.502 37.512 38.000 0.023 0.000 1.053 232 I HN 0.411 nan 8.210 nan 0.000 0.404 233 F N 1.980 121.905 119.950 -0.041 0.000 2.063 233 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 233 F C 2.199 177.988 175.800 -0.017 0.000 1.109 233 F CA 1.811 59.800 58.000 -0.018 0.000 1.212 233 F CB -0.460 38.553 39.000 0.021 0.000 0.973 233 F HN -0.088 nan 8.300 nan 0.000 0.480 234 L N -0.372 120.847 121.223 -0.006 0.000 2.450 234 L HA -0.142 4.198 4.340 -0.000 0.000 0.224 234 L C 2.161 178.922 176.870 -0.182 0.000 1.149 234 L CA 0.812 55.583 54.840 -0.115 0.000 0.816 234 L CB -0.883 41.181 42.059 0.008 0.000 0.932 234 L HN 0.327 nan 8.230 nan 0.000 0.449 235 A N -1.073 121.630 122.820 -0.195 0.000 2.348 235 A HA 0.144 4.464 4.320 -0.000 0.000 0.224 235 A C 1.094 178.538 177.584 -0.234 0.000 1.227 235 A CA 0.269 52.186 52.037 -0.201 0.000 0.885 235 A CB -0.225 18.628 19.000 -0.245 0.000 0.933 235 A HN 0.352 nan 8.150 nan 0.000 0.506 236 T N -3.266 111.116 114.554 -0.286 0.000 2.912 236 T HA 0.437 4.787 4.350 -0.000 0.000 0.280 236 T C -1.765 172.785 174.700 -0.250 0.000 0.989 236 T CA -1.575 60.372 62.100 -0.254 0.000 0.995 236 T CB 1.352 70.072 68.868 -0.246 0.000 1.077 236 T HN -0.007 nan 8.240 nan 0.000 0.531 237 P HA 0.047 nan 4.420 nan 0.000 0.233 237 P C 0.762 177.980 177.300 -0.137 0.000 1.167 237 P CA 0.634 63.655 63.100 -0.132 0.000 0.770 237 P CB 0.087 31.736 31.700 -0.086 0.000 0.837 238 E N -0.092 119.990 120.200 -0.196 0.000 2.516 238 E HA 0.063 4.413 4.350 -0.000 0.000 0.199 238 E C 1.245 177.707 176.600 -0.229 0.000 1.069 238 E CA 0.282 56.596 56.400 -0.144 0.000 0.876 238 E CB -0.063 29.607 29.700 -0.050 0.000 0.843 238 E HN 0.237 nan 8.360 nan 0.000 0.530 239 A N 0.562 123.164 122.820 -0.362 0.000 2.564 239 A HA 0.080 4.400 4.320 -0.000 0.000 0.279 239 A C 0.751 178.276 177.584 -0.098 0.000 1.232 239 A CA -0.305 51.561 52.037 -0.286 0.000 0.950 239 A CB 0.376 19.046 19.000 -0.550 0.000 1.138 239 A HN -0.041 nan 8.150 nan 0.000 0.526 240 D N -0.997 119.374 120.400 -0.050 0.000 2.263 240 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 240 D C 0.853 177.210 176.300 0.096 0.000 0.971 240 D CA 1.294 55.298 54.000 0.007 0.000 0.867 240 D CB -0.057 40.752 40.800 0.015 0.000 0.929 240 D HN 0.583 nan 8.370 nan 0.000 0.492 241 Y N 0.451 120.739 120.300 -0.021 0.000 2.457 241 Y HA 0.259 4.809 4.550 -0.000 0.000 0.263 241 Y C 0.420 176.331 175.900 0.018 0.000 1.164 241 Y CA -0.280 57.822 58.100 0.003 0.000 1.274 241 Y CB 0.142 38.614 38.460 0.020 0.000 1.097 241 Y HN -0.169 nan 8.280 nan 0.000 0.523 242 I N 1.845 122.436 120.570 0.035 0.000 2.301 242 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 242 I C -0.863 175.194 176.117 -0.100 0.000 1.046 242 I CA -0.456 60.838 61.300 -0.010 0.000 1.282 242 I CB 0.459 38.496 38.000 0.061 0.000 1.409 242 I HN -0.309 nan 8.210 nan 0.000 0.484 243 V N 5.416 125.250 119.914 -0.134 0.000 2.588 243 V HA 0.521 4.640 4.120 -0.000 0.000 0.304 243 V C 0.662 176.688 176.094 -0.114 0.000 1.042 243 V CA -0.604 61.618 62.300 -0.131 0.000 0.877 243 V CB 1.620 33.352 31.823 -0.150 0.000 0.996 243 V HN 0.919 nan 8.190 nan 0.000 0.425 244 A N 3.333 126.091 122.820 -0.104 0.000 2.832 244 A HA -0.172 4.147 4.320 -0.000 0.000 0.280 244 A C 0.435 177.966 177.584 -0.089 0.000 1.464 244 A CA 1.004 52.990 52.037 -0.085 0.000 0.804 244 A CB -1.505 17.457 19.000 -0.063 0.000 1.020 244 A HN 0.731 nan 8.150 nan 0.000 0.563 245 Q N -0.514 119.194 119.800 -0.152 0.000 2.215 245 Q HA 0.681 5.020 4.340 -0.000 0.000 0.256 245 Q C -0.236 175.647 176.000 -0.195 0.000 0.972 245 Q CA 0.005 55.706 55.803 -0.169 0.000 0.889 245 Q CB 1.425 29.980 28.738 -0.305 0.000 1.281 245 Q HN 0.443 nan 8.270 nan 0.000 0.456 246 T N 1.852 116.374 114.554 -0.054 0.000 2.864 246 T HA 0.429 4.779 4.350 -0.000 0.000 0.299 246 T C -0.760 174.068 174.700 0.212 0.000 1.011 246 T CA -0.359 61.751 62.100 0.016 0.000 0.975 246 T CB 0.073 68.970 68.868 0.048 0.000 0.962 246 T HN 0.274 nan 8.240 nan 0.000 0.448 247 Y N 2.876 123.213 120.300 0.061 0.000 2.341 247 Y HA 0.319 4.869 4.550 -0.000 0.000 0.340 247 Y C 0.684 176.628 175.900 0.073 0.000 0.997 247 Y CA -1.402 56.737 58.100 0.066 0.000 1.149 247 Y CB 1.008 39.507 38.460 0.064 0.000 1.171 247 Y HN 0.448 nan 8.280 nan 0.000 0.494 248 N N 2.932 121.769 118.700 0.227 0.000 2.458 248 N HA 0.204 4.944 4.740 -0.000 0.000 0.270 248 N C -0.834 174.747 175.510 0.119 0.000 1.102 248 N CA -0.190 52.962 53.050 0.169 0.000 0.967 248 N CB 1.694 40.291 38.487 0.184 0.000 1.078 248 N HN 0.315 nan 8.380 nan 0.000 0.471 249 V N 2.447 122.427 119.914 0.109 0.000 2.313 249 V HA 0.176 4.296 4.120 -0.000 0.000 0.262 249 V C -0.343 175.784 176.094 0.055 0.000 1.011 249 V CA -0.579 61.760 62.300 0.065 0.000 0.858 249 V CB 0.449 32.317 31.823 0.074 0.000 1.104 249 V HN 0.689 nan 8.190 nan 0.000 0.456 250 D N 1.073 121.506 120.400 0.055 0.000 2.582 250 D HA 0.222 4.862 4.640 -0.000 0.000 0.246 250 D C 1.355 177.677 176.300 0.037 0.000 1.334 250 D CA 0.276 54.313 54.000 0.061 0.000 0.805 250 D CB 0.577 41.450 40.800 0.122 0.000 1.087 250 D HN 0.566 nan 8.370 nan 0.000 0.499 251 G N 0.191 108.985 108.800 -0.009 0.000 2.203 251 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.263 251 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.263 251 G C 1.237 176.207 174.900 0.118 0.000 1.012 251 G CA 0.633 45.749 45.100 0.027 0.000 0.749 251 G HN 1.469 nan 8.290 nan 0.000 0.512 252 G N -1.101 107.754 108.800 0.090 0.000 2.175 252 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 252 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 252 G C 0.909 175.864 174.900 0.092 0.000 0.982 252 G CA 0.744 45.891 45.100 0.079 0.000 0.641 252 G HN 0.960 nan 8.290 nan 0.000 0.527 253 N N -0.937 117.843 118.700 0.134 0.000 2.192 253 N HA -0.027 4.713 4.740 -0.000 0.000 0.188 253 N C 0.588 176.276 175.510 0.297 0.000 1.013 253 N CA 1.683 54.845 53.050 0.186 0.000 0.863 253 N CB -0.004 38.596 38.487 0.189 0.000 0.990 253 N HN 0.665 nan 8.380 nan 0.000 0.430 254 W N -0.070 121.259 121.300 0.047 0.000 3.138 254 W HA 0.397 5.057 4.660 -0.000 0.000 0.331 254 W C -1.501 175.041 176.519 0.039 0.000 1.166 254 W CA -0.619 56.753 57.345 0.045 0.000 1.212 254 W CB 0.904 30.396 29.460 0.054 0.000 1.399 254 W HN -0.262 nan 8.180 nan 0.000 0.514 255 M N 4.332 123.618 119.600 -0.523 0.000 2.227 255 M HA 0.394 4.874 4.480 -0.000 0.000 0.335 255 M C -0.294 175.901 176.300 -0.176 0.000 1.053 255 M CA -0.180 54.960 55.300 -0.267 0.000 0.973 255 M CB 2.048 34.480 32.600 -0.281 0.000 1.623 255 M HN 0.125 nan 8.290 nan 0.000 0.434 256 S N 0.000 115.710 115.700 0.016 0.000 2.498 256 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 256 S CA 0.000 58.253 58.200 0.088 0.000 1.107 256 S CB 0.000 63.324 63.200 0.206 0.000 0.593 256 S HN 0.000 nan 8.310 nan 0.000 0.517