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 1thw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTKGGKI DATA SEQUENCE WARTDcYFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMDFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYccT TGKcGPTEYS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPTA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.645 177.584 0.102 0.000 1.274 1 A CA 0.000 52.084 52.037 0.078 0.000 0.836 1 A CB 0.000 19.099 19.000 0.165 0.000 0.831 2 T N 1.463 116.012 114.554 -0.007 0.000 2.794 2 T HA 0.680 5.028 4.350 -0.005 0.000 0.280 2 T C -1.192 173.482 174.700 -0.044 0.000 0.987 2 T CA 0.215 62.318 62.100 0.004 0.000 0.993 2 T CB 0.165 68.992 68.868 -0.069 0.000 0.939 2 T HN 0.356 nan 8.240 nan 0.000 0.449 3 F N 1.892 121.761 119.950 -0.137 0.000 2.493 3 F HA 0.387 4.911 4.527 -0.004 0.000 0.329 3 F C 0.513 176.203 175.800 -0.184 0.000 1.126 3 F CA -1.112 56.803 58.000 -0.141 0.000 0.937 3 F CB 1.665 40.519 39.000 -0.244 0.000 1.146 3 F HN 0.482 nan 8.300 nan 0.000 0.442 4 E N 4.603 124.801 120.200 -0.003 0.000 2.134 4 E HA 0.505 4.852 4.350 -0.005 0.000 0.278 4 E C -1.138 175.438 176.600 -0.040 0.000 0.959 4 E CA -0.416 55.962 56.400 -0.037 0.000 0.783 4 E CB 0.861 30.537 29.700 -0.040 0.000 1.095 4 E HN 0.553 nan 8.360 nan 0.000 0.399 5 I N 4.957 125.503 120.570 -0.040 0.000 2.330 5 I HA 0.247 4.414 4.170 -0.005 0.000 0.289 5 I C -0.744 175.371 176.117 -0.003 0.000 1.001 5 I CA -0.886 60.376 61.300 -0.064 0.000 1.193 5 I CB 1.571 39.589 38.000 0.030 0.000 1.345 5 I HN 0.249 nan 8.210 nan 0.000 0.461 6 V N 5.165 125.017 119.914 -0.104 0.000 2.448 6 V HA 0.327 4.444 4.120 -0.005 0.000 0.295 6 V C -0.123 175.980 176.094 0.017 0.000 1.025 6 V CA -0.769 61.513 62.300 -0.029 0.000 0.859 6 V CB 1.810 33.608 31.823 -0.041 0.000 0.988 6 V HN 0.657 nan 8.190 nan 0.000 0.431 7 N N 3.551 122.311 118.700 0.100 0.000 2.500 7 N HA 0.240 4.977 4.740 -0.005 0.000 0.236 7 N C 0.594 176.115 175.510 0.018 0.000 1.022 7 N CA -0.196 52.938 53.050 0.139 0.000 0.935 7 N CB 0.647 39.176 38.487 0.069 0.000 1.147 7 N HN 0.617 nan 8.380 nan 0.000 0.512 8 R N 2.239 122.749 120.500 0.016 0.000 2.317 8 R HA 0.251 4.589 4.340 -0.005 0.000 0.208 8 R C -0.162 176.086 176.300 -0.087 0.000 0.914 8 R CA -0.211 55.874 56.100 -0.025 0.000 1.060 8 R CB -0.157 30.142 30.300 -0.001 0.000 1.015 8 R HN 0.518 nan 8.270 nan 0.000 0.498 9 c N 0.147 118.633 118.600 -0.190 0.000 2.649 9 c HA 0.067 4.634 4.570 -0.005 0.000 0.377 9 c C 2.191 176.056 174.090 -0.375 0.000 1.321 9 c CA -0.310 55.760 56.329 -0.432 0.000 2.368 9 c CB 1.515 43.359 42.510 -1.110 0.000 2.597 9 c HN 0.552 nan 8.230 nan 0.000 0.678 10 S N -0.098 115.412 115.700 -0.317 0.000 2.489 10 S HA -0.030 4.438 4.470 -0.005 0.000 0.228 10 S C 0.130 174.701 174.600 -0.049 0.000 0.995 10 S CA 0.485 58.623 58.200 -0.103 0.000 0.934 10 S CB -0.456 62.763 63.200 0.032 0.000 0.771 10 S HN 0.816 nan 8.310 nan 0.000 0.522 11 Y N 0.090 120.386 120.300 -0.007 0.000 2.567 11 Y HA 0.766 5.314 4.550 -0.003 0.000 0.333 11 Y C 0.099 175.947 175.900 -0.087 0.000 1.106 11 Y CA -1.499 56.585 58.100 -0.028 0.000 1.157 11 Y CB -0.032 38.429 38.460 0.002 0.000 1.277 11 Y HN -0.226 nan 8.280 nan 0.000 0.490 12 T N 2.751 117.330 114.554 0.042 0.000 2.919 12 T HA 0.458 4.805 4.350 -0.005 0.000 0.302 12 T C -0.142 174.429 174.700 -0.214 0.000 1.031 12 T CA -0.329 61.632 62.100 -0.232 0.000 1.127 12 T CB 0.586 69.189 68.868 -0.442 0.000 0.952 12 T HN 0.815 nan 8.240 nan 0.000 0.540 13 V N -0.055 119.621 119.914 -0.396 0.000 3.001 13 V HA 0.688 4.806 4.120 -0.005 0.000 0.314 13 V C -1.452 174.370 176.094 -0.453 0.000 1.099 13 V CA -1.289 60.872 62.300 -0.232 0.000 0.989 13 V CB 2.288 33.975 31.823 -0.226 0.000 1.040 13 V HN 0.919 nan 8.190 nan 0.000 0.434 14 W N 2.260 123.495 121.300 -0.107 0.000 2.299 14 W HA 0.734 5.392 4.660 -0.003 0.000 0.319 14 W C 0.346 176.754 176.519 -0.184 0.000 1.008 14 W CA -0.356 56.921 57.345 -0.113 0.000 1.384 14 W CB 1.811 31.268 29.460 -0.005 0.000 1.220 14 W HN 1.040 nan 8.180 nan 0.000 0.402 15 A N 2.816 125.614 122.820 -0.036 0.000 2.425 15 A HA 0.684 5.001 4.320 -0.005 0.000 0.242 15 A C -0.118 177.396 177.584 -0.117 0.000 1.077 15 A CA 0.089 52.140 52.037 0.022 0.000 0.781 15 A CB 0.549 19.752 19.000 0.339 0.000 1.020 15 A HN 0.665 nan 8.150 nan 0.000 0.494 16 A N 0.221 122.833 122.820 -0.346 0.000 2.515 16 A HA 0.833 5.150 4.320 -0.005 0.000 0.298 16 A C -0.433 176.815 177.584 -0.559 0.000 1.059 16 A CA 0.068 51.705 52.037 -0.667 0.000 0.698 16 A CB 1.498 19.499 19.000 -1.665 0.000 1.289 16 A HN 2.479 nan 8.150 nan 0.000 0.404 17 A N 0.721 123.393 122.820 -0.247 0.000 2.402 17 A HA 0.865 5.183 4.320 -0.005 0.000 0.291 17 A C -0.482 177.166 177.584 0.107 0.000 1.051 17 A CA 0.195 52.219 52.037 -0.021 0.000 0.716 17 A CB 1.231 20.205 19.000 -0.044 0.000 1.223 17 A HN 2.179 nan 8.150 nan 0.000 0.425 18 S N 1.227 117.110 115.700 0.304 0.000 2.596 18 S HA 0.597 5.065 4.470 -0.005 0.000 0.270 18 S C -0.198 174.542 174.600 0.232 0.000 1.155 18 S CA -0.007 58.335 58.200 0.235 0.000 0.827 18 S CB 1.354 64.746 63.200 0.320 0.000 1.130 18 S HN 1.003 nan 8.310 nan 0.000 0.467 19 K N 0.939 121.351 120.400 0.020 0.000 2.414 19 K HA 0.480 4.797 4.320 -0.005 0.000 0.204 19 K C 1.127 177.551 176.600 -0.293 0.000 1.026 19 K CA 0.355 56.640 56.287 -0.003 0.000 1.108 19 K CB 0.360 32.861 32.500 0.002 0.000 0.855 19 K HN 1.286 nan 8.250 nan 0.000 0.517 20 G N 2.675 110.940 108.800 -0.891 0.000 2.358 20 G HA2 -0.323 3.635 3.960 -0.005 0.000 0.224 20 G HA3 -0.323 3.635 3.960 -0.005 0.000 0.224 20 G C 0.446 175.007 174.900 -0.564 0.000 1.073 20 G CA 0.465 44.772 45.100 -1.322 0.000 0.635 20 G HN 0.566 nan 8.290 nan 0.000 0.509 21 D N 0.433 120.651 120.400 -0.303 0.000 2.503 21 D HA 0.674 5.312 4.640 -0.005 0.000 0.218 21 D C 0.640 176.871 176.300 -0.116 0.000 1.183 21 D CA 1.048 54.946 54.000 -0.170 0.000 0.827 21 D CB 0.396 41.133 40.800 -0.105 0.000 1.034 21 D HN 1.563 nan 8.370 nan 0.000 0.510 22 A N -0.108 122.640 122.820 -0.120 0.000 2.599 22 A HA 0.704 5.022 4.320 -0.005 0.000 0.294 22 A C -0.966 176.595 177.584 -0.038 0.000 1.055 22 A CA -0.552 51.449 52.037 -0.060 0.000 0.683 22 A CB 0.860 19.838 19.000 -0.037 0.000 1.278 22 A HN 0.363 nan 8.150 nan 0.000 0.412 23 A N 0.799 123.615 122.820 -0.008 0.000 2.386 23 A HA 0.617 4.935 4.320 -0.005 0.000 0.248 23 A C -0.198 177.401 177.584 0.026 0.000 1.082 23 A CA 0.005 52.054 52.037 0.021 0.000 0.789 23 A CB -0.027 18.990 19.000 0.029 0.000 1.025 23 A HN 0.947 nan 8.150 nan 0.000 0.490 24 L N 2.319 123.565 121.223 0.038 0.000 2.272 24 L HA 0.274 4.611 4.340 -0.005 0.000 0.289 24 L C 0.760 177.633 176.870 0.005 0.000 1.032 24 L CA -0.178 54.673 54.840 0.019 0.000 0.810 24 L CB 0.784 42.852 42.059 0.014 0.000 1.205 24 L HN 1.106 nan 8.230 nan 0.000 0.422 25 D N 2.481 122.882 120.400 0.002 0.000 3.393 25 D HA -0.315 4.322 4.640 -0.005 0.000 0.178 25 D C 1.005 177.360 176.300 0.091 0.000 1.201 25 D CA 1.586 55.596 54.000 0.017 0.000 1.086 25 D CB -0.011 40.746 40.800 -0.072 0.000 0.568 25 D HN 0.656 nan 8.370 nan 0.000 0.637 26 A N 0.165 123.109 122.820 0.208 0.000 2.168 26 A HA 0.367 4.684 4.320 -0.005 0.000 0.215 26 A C 1.961 179.642 177.584 0.160 0.000 1.152 26 A CA 2.484 54.639 52.037 0.196 0.000 0.716 26 A CB -0.476 18.677 19.000 0.256 0.000 0.794 26 A HN 1.667 nan 8.150 nan 0.000 0.465 27 G N -2.548 106.384 108.800 0.219 0.000 2.284 27 G HA2 0.126 4.083 3.960 -0.005 0.000 0.247 27 G HA3 0.126 4.083 3.960 -0.005 0.000 0.247 27 G C 0.839 175.806 174.900 0.112 0.000 1.012 27 G CA 0.418 45.597 45.100 0.131 0.000 0.618 27 G HN 2.058 nan 8.290 nan 0.000 0.521 28 G N -1.423 107.420 108.800 0.072 0.000 2.579 28 G HA2 0.736 4.693 3.960 -0.005 0.000 0.292 28 G HA3 0.736 4.693 3.960 -0.005 0.000 0.292 28 G C -1.315 173.270 174.900 -0.525 0.000 1.484 28 G CA 0.215 45.211 45.100 -0.172 0.000 0.813 28 G HN 0.695 nan 8.290 nan 0.000 0.515 29 R N -0.269 119.853 120.500 -0.630 0.000 2.664 29 R HA 0.257 4.594 4.340 -0.005 0.000 0.260 29 R C -1.163 174.863 176.300 -0.456 0.000 1.062 29 R CA -0.751 54.920 56.100 -0.715 0.000 0.902 29 R CB 1.994 31.388 30.300 -1.510 0.000 1.258 29 R HN 0.715 nan 8.270 nan 0.000 0.465 30 Q N 3.345 122.923 119.800 -0.371 0.000 2.304 30 Q HA 0.307 4.644 4.340 -0.005 0.000 0.260 30 Q C -1.140 174.546 176.000 -0.522 0.000 0.965 30 Q CA 0.112 55.550 55.803 -0.607 0.000 0.898 30 Q CB 0.745 29.213 28.738 -0.450 0.000 1.196 30 Q HN 0.434 nan 8.270 nan 0.000 0.402 31 L N 4.983 125.874 121.223 -0.553 0.000 2.377 31 L HA 0.404 4.741 4.340 -0.005 0.000 0.270 31 L C -0.466 176.206 176.870 -0.331 0.000 0.991 31 L CA -0.578 54.072 54.840 -0.317 0.000 0.851 31 L CB 1.567 43.551 42.059 -0.125 0.000 1.218 31 L HN 0.779 nan 8.230 nan 0.000 0.420 32 N N 0.805 119.353 118.700 -0.255 0.000 2.371 32 N HA 0.031 4.768 4.740 -0.005 0.000 0.243 32 N C 0.189 175.613 175.510 -0.144 0.000 1.287 32 N CA -0.142 52.785 53.050 -0.204 0.000 0.911 32 N CB 0.659 39.059 38.487 -0.145 0.000 1.142 32 N HN 0.449 nan 8.380 nan 0.000 0.451 33 S N 0.176 115.802 115.700 -0.124 0.000 2.629 33 S HA 0.188 4.655 4.470 -0.005 0.000 0.302 33 S C 1.240 175.798 174.600 -0.069 0.000 1.244 33 S CA 0.775 58.913 58.200 -0.104 0.000 1.098 33 S CB -0.974 62.174 63.200 -0.086 0.000 0.858 33 S HN 0.799 nan 8.310 nan 0.000 0.502 34 G N 3.809 112.576 108.800 -0.055 0.000 2.234 34 G HA2 -0.201 3.757 3.960 -0.005 0.000 0.235 34 G HA3 -0.201 3.757 3.960 -0.005 0.000 0.235 34 G C -0.070 174.816 174.900 -0.023 0.000 0.997 34 G CA 0.172 45.252 45.100 -0.033 0.000 0.623 34 G HN 0.697 nan 8.290 nan 0.000 0.514 35 E N 0.744 120.925 120.200 -0.032 0.000 2.392 35 E HA 0.534 4.882 4.350 -0.005 0.000 0.259 35 E C -0.179 176.433 176.600 0.021 0.000 1.108 35 E CA 0.479 56.868 56.400 -0.017 0.000 0.916 35 E CB 0.833 30.505 29.700 -0.047 0.000 0.989 35 E HN 0.233 nan 8.360 nan 0.000 0.432 36 S N 0.907 116.634 115.700 0.045 0.000 2.526 36 S HA 0.447 4.914 4.470 -0.005 0.000 0.293 36 S C -1.679 173.030 174.600 0.182 0.000 1.092 36 S CA -0.798 57.454 58.200 0.087 0.000 0.980 36 S CB 1.082 64.312 63.200 0.050 0.000 1.048 36 S HN 0.490 nan 8.310 nan 0.000 0.483 37 W N 2.517 123.803 121.300 -0.023 0.000 2.781 37 W HA 0.560 5.217 4.660 -0.006 0.000 0.333 37 W C -1.270 175.246 176.519 -0.005 0.000 1.047 37 W CA -0.577 56.757 57.345 -0.018 0.000 1.236 37 W CB 1.008 30.456 29.460 -0.020 0.000 1.394 37 W HN 0.469 nan 8.180 nan 0.000 0.466 38 T N 7.749 122.277 114.554 -0.043 0.000 2.767 38 T HA 0.566 4.913 4.350 -0.005 0.000 0.284 38 T C 0.019 174.477 174.700 -0.404 0.000 0.973 38 T CA -0.337 61.649 62.100 -0.189 0.000 0.996 38 T CB 0.242 69.077 68.868 -0.055 0.000 0.927 38 T HN 0.406 nan 8.240 nan 0.000 0.456 39 I N 0.836 121.127 120.570 -0.465 0.000 2.846 39 I HA 0.740 4.907 4.170 -0.005 0.000 0.307 39 I C -0.717 175.300 176.117 -0.166 0.000 1.053 39 I CA -1.198 59.832 61.300 -0.451 0.000 1.050 39 I CB 2.260 39.818 38.000 -0.737 0.000 1.239 39 I HN 0.292 nan 8.210 nan 0.000 0.439 40 N N 2.432 121.065 118.700 -0.112 0.000 2.392 40 N HA 0.601 5.338 4.740 -0.005 0.000 0.283 40 N C -1.445 174.063 175.510 -0.004 0.000 1.003 40 N CA -0.422 52.617 53.050 -0.019 0.000 0.892 40 N CB 2.165 40.645 38.487 -0.011 0.000 1.193 40 N HN 0.481 nan 8.380 nan 0.000 0.487 41 V N 2.289 122.243 119.914 0.067 0.000 2.448 41 V HA 0.245 4.363 4.120 -0.005 0.000 0.295 41 V C 0.162 176.321 176.094 0.108 0.000 1.025 41 V CA -0.890 61.455 62.300 0.076 0.000 0.859 41 V CB 1.428 33.301 31.823 0.084 0.000 0.988 41 V HN 0.645 nan 8.190 nan 0.000 0.431 42 E N 6.831 127.081 120.200 0.083 0.000 2.452 42 E HA 0.089 4.436 4.350 -0.005 0.000 0.261 42 E C -2.346 174.313 176.600 0.098 0.000 0.987 42 E CA -1.217 55.228 56.400 0.074 0.000 0.926 42 E CB 1.090 30.822 29.700 0.053 0.000 0.934 42 E HN 0.353 nan 8.360 nan 0.000 0.452 43 P HA 0.066 nan 4.420 nan 0.000 0.267 43 P C 0.399 177.741 177.300 0.071 0.000 1.200 43 P CA 0.906 64.054 63.100 0.081 0.000 0.772 43 P CB 0.574 32.303 31.700 0.048 0.000 0.855 44 G N 0.954 109.801 108.800 0.079 0.000 2.195 44 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.246 44 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.246 44 G C 0.309 175.259 174.900 0.083 0.000 0.984 44 G CA 0.094 45.228 45.100 0.057 0.000 0.633 44 G HN 0.631 nan 8.290 nan 0.000 0.525 45 T N 1.790 116.420 114.554 0.126 0.000 2.867 45 T HA 0.412 4.759 4.350 -0.005 0.000 0.297 45 T C 0.348 175.132 174.700 0.140 0.000 0.989 45 T CA 0.707 62.889 62.100 0.136 0.000 1.159 45 T CB 0.937 69.923 68.868 0.197 0.000 0.928 45 T HN 0.379 nan 8.240 nan 0.000 0.538 46 K N 1.417 121.866 120.400 0.081 0.000 2.270 46 K HA 0.524 4.841 4.320 -0.005 0.000 0.255 46 K C 0.843 177.447 176.600 0.006 0.000 0.936 46 K CA -0.485 55.837 56.287 0.059 0.000 0.809 46 K CB 1.789 34.317 32.500 0.047 0.000 1.131 46 K HN 0.779 nan 8.250 nan 0.000 0.427 47 G N 1.574 110.351 108.800 -0.038 0.000 2.198 47 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.257 47 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.257 47 G C 0.278 175.096 174.900 -0.138 0.000 1.042 47 G CA 0.016 45.074 45.100 -0.071 0.000 0.791 47 G HN 0.810 nan 8.290 nan 0.000 0.502 48 G N -0.773 107.757 108.800 -0.451 0.000 2.476 48 G HA2 0.637 4.594 3.960 -0.005 0.000 0.286 48 G HA3 0.637 4.594 3.960 -0.005 0.000 0.286 48 G C -0.143 174.182 174.900 -0.959 0.000 1.177 48 G CA -0.404 44.283 45.100 -0.687 0.000 0.870 48 G HN 0.460 nan 8.290 nan 0.000 0.528 49 K N -0.033 120.156 120.400 -0.351 0.000 2.508 49 K HA 0.550 4.867 4.320 -0.005 0.000 0.260 49 K C -1.276 175.505 176.600 0.302 0.000 0.949 49 K CA -0.678 55.549 56.287 -0.100 0.000 0.834 49 K CB 2.845 35.275 32.500 -0.117 0.000 1.365 49 K HN 0.345 nan 8.250 nan 0.000 0.437 50 I N 1.534 122.311 120.570 0.345 0.000 2.608 50 I HA 0.573 4.740 4.170 -0.005 0.000 0.295 50 I C -1.351 175.066 176.117 0.499 0.000 1.049 50 I CA -0.568 60.929 61.300 0.329 0.000 1.063 50 I CB 1.497 39.557 38.000 0.101 0.000 1.248 50 I HN 0.759 nan 8.210 nan 0.000 0.424 51 W N 4.438 125.861 121.300 0.206 0.000 2.988 51 W HA 0.880 5.538 4.660 -0.004 0.000 0.355 51 W C -1.704 174.893 176.519 0.130 0.000 1.233 51 W CA -1.034 56.422 57.345 0.184 0.000 1.176 51 W CB 0.808 30.311 29.460 0.071 0.000 1.477 51 W HN 0.535 nan 8.180 nan 0.000 0.582 52 A N 1.485 124.317 122.820 0.020 0.000 2.320 52 A HA 0.940 5.258 4.320 -0.005 0.000 0.334 52 A C -0.828 176.765 177.584 0.013 0.000 1.147 52 A CA -1.187 50.636 52.037 -0.356 0.000 0.820 52 A CB 1.222 19.674 19.000 -0.912 0.000 1.218 52 A HN 0.682 nan 8.150 nan 0.000 0.482 53 R N 0.090 120.617 120.500 0.045 0.000 2.670 53 R HA 0.648 4.986 4.340 -0.005 0.000 0.289 53 R C -0.635 175.806 176.300 0.235 0.000 0.965 53 R CA -0.428 55.784 56.100 0.187 0.000 0.899 53 R CB 2.181 32.612 30.300 0.219 0.000 1.173 53 R HN 0.860 nan 8.270 nan 0.000 0.456 54 T N -1.787 112.862 114.554 0.158 0.000 2.932 54 T HA 0.266 4.614 4.350 -0.005 0.000 0.289 54 T C -0.436 174.294 174.700 0.051 0.000 1.039 54 T CA -0.911 61.291 62.100 0.170 0.000 1.024 54 T CB 1.288 70.187 68.868 0.051 0.000 1.090 54 T HN 0.609 nan 8.240 nan 0.000 0.496 55 D N 0.259 120.703 120.400 0.073 0.000 2.904 55 D HA -0.134 4.504 4.640 -0.005 0.000 0.231 55 D C -0.367 175.665 176.300 -0.447 0.000 1.185 55 D CA 0.362 54.287 54.000 -0.125 0.000 0.783 55 D CB -1.499 39.287 40.800 -0.024 0.000 0.961 55 D HN 0.715 nan 8.370 nan 0.000 0.409 56 c N 1.060 119.029 118.600 -1.051 0.000 2.365 56 c HA 0.632 5.199 4.570 -0.005 0.000 0.349 56 c C 0.177 173.391 174.090 -1.460 0.000 1.191 56 c CA -0.652 54.870 56.329 -1.346 0.000 2.114 56 c CB 0.824 42.143 42.510 -1.985 0.000 2.367 56 c HN 0.317 nan 8.230 nan 0.000 0.530 57 Y N 0.737 120.486 120.300 -0.919 0.000 2.346 57 Y HA 0.643 5.190 4.550 -0.004 0.000 0.332 57 Y C -0.397 175.023 175.900 -0.800 0.000 0.985 57 Y CA -0.473 57.275 58.100 -0.587 0.000 1.112 57 Y CB 0.931 39.184 38.460 -0.345 0.000 1.170 57 Y HN 0.531 nan 8.280 nan 0.000 0.447 58 F N 2.114 122.010 119.950 -0.091 0.000 2.551 58 F HA 0.376 4.900 4.527 -0.004 0.000 0.316 58 F C 0.068 175.865 175.800 -0.004 0.000 1.089 58 F CA -1.244 56.718 58.000 -0.064 0.000 0.915 58 F CB 1.504 40.446 39.000 -0.096 0.000 1.186 58 F HN 0.501 nan 8.300 nan 0.000 0.456 59 D N -0.219 120.301 120.400 0.200 0.000 2.469 59 D HA 0.095 4.733 4.640 -0.005 0.000 0.278 59 D C 0.525 176.889 176.300 0.107 0.000 1.231 59 D CA -0.214 53.858 54.000 0.119 0.000 1.075 59 D CB 0.374 41.219 40.800 0.075 0.000 1.121 59 D HN 0.368 nan 8.370 nan 0.000 0.571 60 D N -1.384 119.056 120.400 0.066 0.000 2.219 60 D HA -0.111 4.526 4.640 -0.005 0.000 0.205 60 D C 1.520 177.840 176.300 0.032 0.000 0.970 60 D CA 1.397 55.424 54.000 0.045 0.000 0.851 60 D CB -0.249 40.570 40.800 0.032 0.000 0.943 60 D HN 0.440 nan 8.370 nan 0.000 0.488 61 S N -1.003 114.720 115.700 0.037 0.000 2.605 61 S HA 0.292 4.760 4.470 -0.005 0.000 0.217 61 S C 1.487 176.096 174.600 0.015 0.000 0.958 61 S CA 0.414 58.627 58.200 0.022 0.000 0.919 61 S CB 0.226 63.438 63.200 0.021 0.000 0.780 61 S HN 0.233 nan 8.310 nan 0.000 0.507 62 G N 0.729 109.545 108.800 0.026 0.000 2.198 62 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.257 62 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.257 62 G C -0.098 174.842 174.900 0.066 0.000 1.042 62 G CA 0.272 45.342 45.100 -0.050 0.000 0.791 62 G HN 1.138 nan 8.290 nan 0.000 0.502 63 S N -0.655 115.176 115.700 0.219 0.000 2.502 63 S HA 0.939 5.407 4.470 -0.005 0.000 0.304 63 S C 0.534 175.304 174.600 0.282 0.000 1.097 63 S CA 0.778 59.122 58.200 0.241 0.000 1.045 63 S CB 1.857 65.122 63.200 0.108 0.000 1.019 63 S HN 1.956 nan 8.310 nan 0.000 0.481 64 G N 2.961 111.877 108.800 0.193 0.000 2.512 64 G HA2 0.500 4.457 3.960 -0.005 0.000 0.186 64 G HA3 0.500 4.457 3.960 -0.005 0.000 0.186 64 G C -1.944 172.794 174.900 -0.271 0.000 1.189 64 G CA -0.020 44.977 45.100 -0.172 0.000 0.994 64 G HN 0.937 nan 8.290 nan 0.000 0.506 65 I N -0.765 119.510 120.570 -0.491 0.000 3.006 65 I HA 0.801 4.968 4.170 -0.005 0.000 0.306 65 I C -1.196 174.669 176.117 -0.419 0.000 1.250 65 I CA -1.028 60.088 61.300 -0.307 0.000 0.996 65 I CB 1.887 39.786 38.000 -0.170 0.000 1.261 65 I HN 0.748 nan 8.210 nan 0.000 0.442 66 c N 4.820 123.277 118.600 -0.239 0.000 2.797 66 c HA 0.448 5.016 4.570 -0.005 0.000 0.306 66 c C 1.229 175.268 174.090 -0.086 0.000 1.207 66 c CA -0.834 55.366 56.329 -0.215 0.000 1.507 66 c CB 2.262 44.697 42.510 -0.125 0.000 2.028 66 c HN 0.844 nan 8.230 nan 0.000 0.475 67 K N 0.412 120.775 120.400 -0.060 0.000 2.217 67 K HA 0.002 4.319 4.320 -0.005 0.000 0.202 67 K C 0.757 177.356 176.600 -0.000 0.000 1.051 67 K CA 1.125 57.398 56.287 -0.024 0.000 0.952 67 K CB 0.013 32.504 32.500 -0.014 0.000 0.736 67 K HN 0.890 nan 8.250 nan 0.000 0.453 68 T N -3.590 110.977 114.554 0.021 0.000 2.893 68 T HA 0.495 4.842 4.350 -0.005 0.000 0.293 68 T C 0.636 175.404 174.700 0.114 0.000 1.027 68 T CA -0.247 61.885 62.100 0.052 0.000 0.988 68 T CB 1.985 70.885 68.868 0.053 0.000 1.043 68 T HN 0.270 nan 8.240 nan 0.000 0.461 69 G N 1.786 110.663 108.800 0.130 0.000 2.179 69 G HA2 -0.238 3.720 3.960 -0.005 0.000 0.257 69 G HA3 -0.238 3.720 3.960 -0.005 0.000 0.257 69 G C -0.181 174.930 174.900 0.352 0.000 1.010 69 G CA 0.310 45.565 45.100 0.259 0.000 0.736 69 G HN 1.223 nan 8.290 nan 0.000 0.513 70 D N -0.163 120.352 120.400 0.191 0.000 2.455 70 D HA 0.360 4.998 4.640 -0.005 0.000 0.241 70 D C 1.297 177.727 176.300 0.217 0.000 1.138 70 D CA 0.561 54.670 54.000 0.181 0.000 0.877 70 D CB 0.202 41.047 40.800 0.076 0.000 1.187 70 D HN 0.690 nan 8.370 nan 0.000 0.451 71 c N 3.053 121.810 118.600 0.262 0.000 2.503 71 c HA 0.809 5.377 4.570 -0.005 0.000 0.356 71 c C 1.214 175.397 174.090 0.155 0.000 1.168 71 c CA -0.283 56.196 56.329 0.249 0.000 1.655 71 c CB -0.639 42.093 42.510 0.370 0.000 1.660 71 c HN 0.813 nan 8.230 nan 0.000 0.484 72 G N 1.031 109.896 108.800 0.107 0.000 2.198 72 G HA2 0.218 4.176 3.960 -0.005 0.000 0.260 72 G HA3 0.218 4.176 3.960 -0.005 0.000 0.260 72 G C 1.167 176.117 174.900 0.084 0.000 1.025 72 G CA 0.686 45.831 45.100 0.074 0.000 0.769 72 G HN 2.603 nan 8.290 nan 0.000 0.507 73 G N -1.916 106.948 108.800 0.107 0.000 2.162 73 G HA2 -0.220 3.738 3.960 -0.005 0.000 0.260 73 G HA3 -0.220 3.738 3.960 -0.005 0.000 0.260 73 G C 0.338 175.380 174.900 0.236 0.000 0.976 73 G CA 0.743 45.917 45.100 0.123 0.000 0.655 73 G HN 1.391 nan 8.290 nan 0.000 0.533 74 L N -0.302 121.051 121.223 0.216 0.000 2.331 74 L HA 0.568 4.905 4.340 -0.005 0.000 0.275 74 L C 1.655 178.512 176.870 -0.021 0.000 1.022 74 L CA -1.061 53.858 54.840 0.130 0.000 0.812 74 L CB 1.393 43.477 42.059 0.041 0.000 1.257 74 L HN 0.086 nan 8.230 nan 0.000 0.435 75 L N 2.273 123.210 121.223 -0.477 0.000 2.027 75 L HA 0.007 4.344 4.340 -0.005 0.000 0.206 75 L C 1.114 177.750 176.870 -0.391 0.000 1.074 75 L CA 1.631 55.895 54.840 -0.960 0.000 0.745 75 L CB -0.210 41.187 42.059 -1.104 0.000 0.898 75 L HN 0.476 nan 8.230 nan 0.000 0.433 76 R N 0.122 120.486 120.500 -0.227 0.000 2.296 76 R HA 0.256 4.593 4.340 -0.005 0.000 0.327 76 R C -0.543 175.730 176.300 -0.044 0.000 1.137 76 R CA -0.551 55.481 56.100 -0.114 0.000 1.020 76 R CB 0.015 30.267 30.300 -0.081 0.000 1.110 76 R HN 0.269 nan 8.270 nan 0.000 0.499 77 c N 2.750 121.338 118.600 -0.020 0.000 2.653 77 c HA 0.065 4.632 4.570 -0.005 0.000 0.421 77 c C 1.515 175.642 174.090 0.060 0.000 1.334 77 c CA -0.121 56.242 56.329 0.056 0.000 1.885 77 c CB 0.255 42.839 42.510 0.122 0.000 2.645 77 c HN 0.806 nan 8.230 nan 0.000 0.601 78 K N 0.588 121.019 120.400 0.052 0.000 2.380 78 K HA 0.200 4.517 4.320 -0.005 0.000 0.198 78 K C 0.820 177.390 176.600 -0.050 0.000 1.070 78 K CA 0.331 56.620 56.287 0.002 0.000 1.040 78 K CB 0.390 32.881 32.500 -0.015 0.000 0.903 78 K HN 0.602 nan 8.250 nan 0.000 0.549 79 R N -0.745 119.753 120.500 -0.002 0.000 2.950 79 R HA 0.411 4.749 4.340 -0.005 0.000 0.253 79 R C -0.829 175.475 176.300 0.006 0.000 1.168 79 R CA -0.975 55.045 56.100 -0.133 0.000 1.014 79 R CB 0.685 30.954 30.300 -0.052 0.000 1.228 79 R HN -0.178 nan 8.270 nan 0.000 0.487 80 F N -0.082 119.873 119.950 0.008 0.000 2.406 80 F HA 0.333 4.857 4.527 -0.005 0.000 0.327 80 F C 1.374 177.053 175.800 -0.202 0.000 1.153 80 F CA -0.194 57.667 58.000 -0.232 0.000 1.218 80 F CB 0.302 39.097 39.000 -0.341 0.000 1.215 80 F HN 0.469 nan 8.300 nan 0.000 0.570 81 G N 0.364 108.973 108.800 -0.319 0.000 2.451 81 G HA2 0.415 4.372 3.960 -0.005 0.000 0.303 81 G HA3 0.415 4.372 3.960 -0.005 0.000 0.303 81 G C -0.766 174.043 174.900 -0.153 0.000 1.166 81 G CA -0.962 44.086 45.100 -0.086 0.000 0.884 81 G HN 0.654 nan 8.290 nan 0.000 0.514 82 R N 1.400 121.882 120.500 -0.030 0.000 2.442 82 R HA 0.237 4.575 4.340 -0.005 0.000 0.291 82 R C -2.198 174.062 176.300 -0.067 0.000 1.069 82 R CA -0.996 55.078 56.100 -0.043 0.000 1.022 82 R CB 0.492 30.792 30.300 -0.001 0.000 0.976 82 R HN 0.203 nan 8.270 nan 0.000 0.443 83 P HA 0.102 nan 4.420 nan 0.000 0.270 83 P C -2.560 174.724 177.300 -0.028 0.000 1.223 83 P CA -1.093 61.964 63.100 -0.072 0.000 0.785 83 P CB 0.228 31.883 31.700 -0.075 0.000 0.923 84 P HA 0.253 nan 4.420 nan 0.000 0.288 84 P C -1.010 176.293 177.300 0.004 0.000 1.267 84 P CA -0.145 62.967 63.100 0.020 0.000 0.815 84 P CB 0.582 32.339 31.700 0.096 0.000 0.989 85 T N -1.870 112.666 114.554 -0.030 0.000 3.293 85 T HA 0.322 4.670 4.350 -0.005 0.000 0.320 85 T C -0.329 174.350 174.700 -0.035 0.000 0.995 85 T CA -0.638 61.436 62.100 -0.043 0.000 1.041 85 T CB -0.120 68.637 68.868 -0.186 0.000 1.058 85 T HN 0.181 nan 8.240 nan 0.000 0.453 86 T N 4.523 119.052 114.554 -0.041 0.000 2.916 86 T HA 0.428 4.776 4.350 -0.005 0.000 0.303 86 T C 0.097 174.844 174.700 0.078 0.000 1.025 86 T CA -0.338 61.760 62.100 -0.003 0.000 1.142 86 T CB 0.085 68.857 68.868 -0.161 0.000 0.947 86 T HN 0.538 nan 8.240 nan 0.000 0.544 87 L N 2.294 123.564 121.223 0.079 0.000 2.341 87 L HA 0.650 4.988 4.340 -0.005 0.000 0.278 87 L C 0.212 177.161 176.870 0.131 0.000 1.005 87 L CA -1.175 53.712 54.840 0.078 0.000 0.818 87 L CB 1.555 43.575 42.059 -0.065 0.000 1.259 87 L HN 0.689 nan 8.230 nan 0.000 0.418 88 A N 3.555 126.451 122.820 0.126 0.000 2.260 88 A HA 0.645 4.963 4.320 -0.005 0.000 0.308 88 A C -0.428 177.264 177.584 0.181 0.000 1.254 88 A CA -0.374 51.712 52.037 0.081 0.000 0.874 88 A CB 0.397 19.141 19.000 -0.428 0.000 1.153 88 A HN 0.768 nan 8.150 nan 0.000 0.527 89 E N 0.982 121.401 120.200 0.364 0.000 2.288 89 E HA 0.715 5.062 4.350 -0.005 0.000 0.268 89 E C -1.429 175.416 176.600 0.410 0.000 0.885 89 E CA -0.476 56.023 56.400 0.166 0.000 0.767 89 E CB 2.312 32.027 29.700 0.026 0.000 1.220 89 E HN 0.653 nan 8.360 nan 0.000 0.427 90 F N -1.893 118.168 119.950 0.185 0.000 2.678 90 F HA 0.613 5.138 4.527 -0.003 0.000 0.308 90 F C -1.043 174.856 175.800 0.164 0.000 1.118 90 F CA -0.934 57.192 58.000 0.209 0.000 0.959 90 F CB 1.430 40.607 39.000 0.294 0.000 1.305 90 F HN 0.133 nan 8.300 nan 0.000 0.443 91 S N 2.589 118.502 115.700 0.353 0.000 2.594 91 S HA 0.762 5.229 4.470 -0.005 0.000 0.296 91 S C -0.947 173.863 174.600 0.350 0.000 1.124 91 S CA -0.678 57.695 58.200 0.289 0.000 1.011 91 S CB 1.310 64.644 63.200 0.223 0.000 1.016 91 S HN 0.624 nan 8.310 nan 0.000 0.485 92 L N 2.771 124.180 121.223 0.310 0.000 2.331 92 L HA 0.569 4.906 4.340 -0.005 0.000 0.275 92 L C 0.173 177.137 176.870 0.156 0.000 1.022 92 L CA -0.977 54.017 54.840 0.255 0.000 0.812 92 L CB 0.608 42.839 42.059 0.288 0.000 1.257 92 L HN 0.684 nan 8.230 nan 0.000 0.435 93 N N 1.811 120.574 118.700 0.105 0.000 2.727 93 N HA -0.158 4.580 4.740 -0.005 0.000 0.251 93 N C -0.783 174.733 175.510 0.011 0.000 1.040 93 N CA 0.517 53.593 53.050 0.043 0.000 0.712 93 N CB -0.650 37.853 38.487 0.028 0.000 0.912 93 N HN 0.603 nan 8.380 nan 0.000 0.545 94 Q N 0.387 120.242 119.800 0.091 0.000 2.430 94 Q HA 0.199 4.536 4.340 -0.005 0.000 0.245 94 Q C 0.063 176.173 176.000 0.182 0.000 1.021 94 Q CA -0.515 55.352 55.803 0.106 0.000 0.867 94 Q CB 0.161 29.120 28.738 0.368 0.000 1.210 94 Q HN 0.336 nan 8.270 nan 0.000 0.487 95 Y N 0.979 121.349 120.300 0.118 0.000 3.305 95 Y HA -0.311 4.237 4.550 -0.004 0.000 0.212 95 Y C 1.302 177.244 175.900 0.070 0.000 1.248 95 Y CA 1.234 59.388 58.100 0.090 0.000 1.359 95 Y CB -1.910 36.609 38.460 0.098 0.000 1.407 95 Y HN 0.937 nan 8.280 nan 0.000 0.572 96 G N -1.521 107.332 108.800 0.088 0.000 2.195 96 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.246 96 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.246 96 G C 0.158 175.069 174.900 0.019 0.000 0.984 96 G CA 0.292 45.428 45.100 0.059 0.000 0.633 96 G HN 0.497 nan 8.290 nan 0.000 0.525 97 K N 0.187 120.589 120.400 0.003 0.000 2.444 97 K HA 0.724 5.042 4.320 -0.005 0.000 0.252 97 K C -1.458 174.987 176.600 -0.258 0.000 0.993 97 K CA -0.968 55.218 56.287 -0.167 0.000 0.847 97 K CB 1.524 33.832 32.500 -0.321 0.000 1.340 97 K HN 0.017 nan 8.250 nan 0.000 0.446 98 D N 0.217 120.417 120.400 -0.332 0.000 2.252 98 D HA 0.365 5.002 4.640 -0.005 0.000 0.245 98 D C -1.142 174.876 176.300 -0.471 0.000 1.009 98 D CA -0.251 53.637 54.000 -0.188 0.000 0.870 98 D CB 0.904 41.745 40.800 0.067 0.000 1.251 98 D HN 0.287 nan 8.370 nan 0.000 0.460 99 Y N 0.811 121.187 120.300 0.126 0.000 2.361 99 Y HA 0.469 5.017 4.550 -0.004 0.000 0.337 99 Y C 0.188 176.141 175.900 0.088 0.000 0.965 99 Y CA -1.001 57.155 58.100 0.095 0.000 1.091 99 Y CB 1.332 39.854 38.460 0.104 0.000 1.182 99 Y HN 0.223 nan 8.280 nan 0.000 0.450 100 I N 0.343 120.991 120.570 0.130 0.000 2.785 100 I HA 0.958 5.125 4.170 -0.005 0.000 0.302 100 I C -1.538 174.632 176.117 0.088 0.000 1.069 100 I CA -0.846 60.460 61.300 0.010 0.000 1.045 100 I CB 2.745 40.373 38.000 -0.621 0.000 1.236 100 I HN 0.648 nan 8.210 nan 0.000 0.429 101 D N 3.320 123.862 120.400 0.236 0.000 2.671 101 D HA 0.541 5.179 4.640 -0.005 0.000 0.273 101 D C -1.445 175.109 176.300 0.422 0.000 1.264 101 D CA -0.593 53.587 54.000 0.300 0.000 0.788 101 D CB 1.551 42.604 40.800 0.422 0.000 1.324 101 D HN 0.632 nan 8.370 nan 0.000 0.424 102 I N 0.380 121.169 120.570 0.365 0.000 2.530 102 I HA 0.559 4.727 4.170 -0.005 0.000 0.297 102 I C -0.643 175.668 176.117 0.323 0.000 1.011 102 I CA -0.834 60.668 61.300 0.337 0.000 1.107 102 I CB 1.941 40.126 38.000 0.308 0.000 1.285 102 I HN 0.423 nan 8.210 nan 0.000 0.436 103 S N 3.663 119.502 115.700 0.232 0.000 2.521 103 S HA 0.431 4.899 4.470 -0.005 0.000 0.295 103 S C -0.174 174.494 174.600 0.113 0.000 1.098 103 S CA -0.633 57.679 58.200 0.187 0.000 0.999 103 S CB 1.125 64.340 63.200 0.024 0.000 1.034 103 S HN 0.694 nan 8.310 nan 0.000 0.483 104 N N 3.523 122.272 118.700 0.081 0.000 2.214 104 N HA 0.309 5.046 4.740 -0.005 0.000 0.214 104 N C 1.101 176.447 175.510 -0.274 0.000 1.132 104 N CA 0.017 53.030 53.050 -0.062 0.000 0.856 104 N CB 0.174 38.630 38.487 -0.052 0.000 1.020 104 N HN 0.579 nan 8.380 nan 0.000 0.509 105 I N 0.711 121.199 120.570 -0.137 0.000 2.423 105 I HA -0.211 3.956 4.170 -0.005 0.000 0.254 105 I C 1.193 177.205 176.117 -0.175 0.000 1.151 105 I CA 1.189 62.402 61.300 -0.146 0.000 1.421 105 I CB 0.108 38.039 38.000 -0.115 0.000 1.079 105 I HN 0.073 nan 8.210 nan 0.000 0.431 106 K N 1.203 121.498 120.400 -0.174 0.000 2.514 106 K HA 0.371 4.688 4.320 -0.005 0.000 0.207 106 K C 0.459 176.990 176.600 -0.116 0.000 1.035 106 K CA 0.349 56.543 56.287 -0.155 0.000 1.113 106 K CB 0.444 32.831 32.500 -0.189 0.000 0.846 106 K HN 0.346 nan 8.250 nan 0.000 0.491 107 G N 1.607 110.311 108.800 -0.160 0.000 2.660 107 G HA2 -0.242 3.716 3.960 -0.005 0.000 0.215 107 G HA3 -0.242 3.716 3.960 -0.005 0.000 0.215 107 G C -1.247 173.777 174.900 0.207 0.000 1.345 107 G CA -0.680 44.425 45.100 0.008 0.000 0.877 107 G HN 0.190 nan 8.290 nan 0.000 0.549 108 F N 1.079 121.162 119.950 0.222 0.000 2.581 108 F HA 0.648 5.173 4.527 -0.005 0.000 0.311 108 F C 0.673 176.586 175.800 0.188 0.000 1.113 108 F CA -0.072 58.069 58.000 0.233 0.000 0.935 108 F CB 1.509 40.733 39.000 0.373 0.000 1.232 108 F HN 0.777 nan 8.300 nan 0.000 0.445 109 N N 2.377 120.918 118.700 -0.266 0.000 2.486 109 N HA 0.328 5.066 4.740 -0.005 0.000 0.242 109 N C -1.381 173.950 175.510 -0.297 0.000 1.083 109 N CA -0.138 52.836 53.050 -0.127 0.000 0.844 109 N CB 1.219 39.692 38.487 -0.024 0.000 1.527 109 N HN 0.238 nan 8.380 nan 0.000 0.462 110 V N 1.990 121.555 119.914 -0.582 0.000 2.789 110 V HA 0.519 4.636 4.120 -0.005 0.000 0.311 110 V C -2.490 173.353 176.094 -0.419 0.000 1.073 110 V CA -1.917 60.214 62.300 -0.283 0.000 0.921 110 V CB 2.237 34.013 31.823 -0.078 0.000 1.009 110 V HN 0.075 nan 8.190 nan 0.000 0.426 111 P HA 0.340 nan 4.420 nan 0.000 0.272 111 P C -0.833 176.611 177.300 0.239 0.000 1.223 111 P CA -0.245 63.041 63.100 0.309 0.000 0.784 111 P CB 0.819 32.754 31.700 0.393 0.000 0.923 112 M N 1.119 120.871 119.600 0.254 0.000 2.471 112 M HA 0.367 4.844 4.480 -0.005 0.000 0.284 112 M C -2.323 174.088 176.300 0.185 0.000 1.203 112 M CA -0.619 54.810 55.300 0.215 0.000 0.915 112 M CB 2.868 35.612 32.600 0.240 0.000 1.734 112 M HN 0.226 nan 8.290 nan 0.000 0.485 113 D N 3.323 123.802 120.400 0.131 0.000 2.362 113 D HA 0.439 5.076 4.640 -0.005 0.000 0.247 113 D C -2.153 174.267 176.300 0.200 0.000 1.050 113 D CA -0.144 53.945 54.000 0.149 0.000 0.839 113 D CB 1.950 42.810 40.800 0.101 0.000 1.283 113 D HN 0.537 nan 8.370 nan 0.000 0.477 114 F N 3.085 123.063 119.950 0.046 0.000 2.610 114 F HA 0.408 4.931 4.527 -0.005 0.000 0.355 114 F C -1.406 174.426 175.800 0.053 0.000 1.140 114 F CA -1.038 56.988 58.000 0.043 0.000 1.037 114 F CB 0.873 39.916 39.000 0.073 0.000 1.287 114 F HN 0.110 nan 8.300 nan 0.000 0.457 115 S N 6.554 122.435 115.700 0.301 0.000 2.568 115 S HA 0.698 5.165 4.470 -0.005 0.000 0.293 115 S C -2.861 171.831 174.600 0.153 0.000 1.089 115 S CA -1.359 56.910 58.200 0.115 0.000 0.945 115 S CB 2.756 65.996 63.200 0.067 0.000 1.077 115 S HN 0.327 nan 8.310 nan 0.000 0.485 116 P HA 0.267 nan 4.420 nan 0.000 0.278 116 P C 0.322 177.514 177.300 -0.179 0.000 1.238 116 P CA -0.354 62.666 63.100 -0.133 0.000 0.794 116 P CB 0.455 32.042 31.700 -0.190 0.000 0.955 117 T N -3.112 111.270 114.554 -0.287 0.000 3.092 117 T HA 0.164 4.511 4.350 -0.005 0.000 0.258 117 T C 0.586 175.165 174.700 -0.202 0.000 1.031 117 T CA -0.024 61.959 62.100 -0.196 0.000 0.925 117 T CB -0.706 68.055 68.868 -0.178 0.000 1.036 117 T HN 0.492 nan 8.240 nan 0.000 0.544 118 T N -0.453 113.948 114.554 -0.256 0.000 2.927 118 T HA 0.687 5.034 4.350 -0.005 0.000 0.286 118 T C -0.151 174.446 174.700 -0.172 0.000 1.040 118 T CA -1.227 60.744 62.100 -0.215 0.000 1.010 118 T CB 1.857 70.569 68.868 -0.260 0.000 1.177 118 T HN 0.203 nan 8.240 nan 0.000 0.546 119 R N -0.745 119.675 120.500 -0.133 0.000 2.546 119 R HA 0.607 4.944 4.340 -0.005 0.000 0.266 119 R C 1.206 177.443 176.300 -0.104 0.000 1.086 119 R CA 0.075 56.112 56.100 -0.104 0.000 1.160 119 R CB 0.464 30.717 30.300 -0.078 0.000 1.138 119 R HN 1.115 nan 8.270 nan 0.000 0.567 120 G N -0.904 107.847 108.800 -0.080 0.000 2.380 120 G HA2 -0.218 3.740 3.960 -0.005 0.000 0.197 120 G HA3 -0.218 3.740 3.960 -0.005 0.000 0.197 120 G C -0.120 174.743 174.900 -0.063 0.000 1.001 120 G CA -0.211 44.846 45.100 -0.072 0.000 0.668 120 G HN 0.842 nan 8.290 nan 0.000 0.483 121 c N -0.828 117.733 118.600 -0.064 0.000 3.284 121 c HA 0.907 5.475 4.570 -0.005 0.000 0.348 121 c C -0.042 174.021 174.090 -0.046 0.000 1.448 121 c CA -0.596 55.704 56.329 -0.049 0.000 1.223 121 c CB 1.023 43.504 42.510 -0.048 0.000 1.588 121 c HN 1.126 nan 8.230 nan 0.000 0.451 122 R N 1.121 121.599 120.500 -0.037 0.000 2.797 122 R HA 0.860 5.197 4.340 -0.005 0.000 0.251 122 R C 0.108 176.385 176.300 -0.038 0.000 1.107 122 R CA 0.022 56.103 56.100 -0.031 0.000 1.084 122 R CB 0.849 31.137 30.300 -0.021 0.000 1.205 122 R HN 1.238 nan 8.270 nan 0.000 0.515 123 G N -0.271 108.514 108.800 -0.025 0.000 2.552 123 G HA2 0.562 4.520 3.960 -0.005 0.000 0.318 123 G HA3 0.562 4.520 3.960 -0.005 0.000 0.318 123 G C -0.701 174.198 174.900 -0.002 0.000 1.240 123 G CA -0.603 44.480 45.100 -0.029 0.000 1.002 123 G HN 0.628 nan 8.290 nan 0.000 0.493 124 V N -2.459 117.471 119.914 0.027 0.000 3.040 124 V HA 0.968 5.086 4.120 -0.005 0.000 0.312 124 V C -0.532 175.638 176.094 0.128 0.000 1.115 124 V CA -1.222 61.119 62.300 0.068 0.000 0.998 124 V CB 1.803 33.669 31.823 0.070 0.000 1.042 124 V HN 1.206 nan 8.190 nan 0.000 0.433 125 R N 1.242 121.817 120.500 0.126 0.000 2.680 125 R HA 0.781 5.118 4.340 -0.005 0.000 0.269 125 R C -2.022 174.375 176.300 0.162 0.000 1.026 125 R CA -0.353 55.838 56.100 0.152 0.000 0.889 125 R CB 1.847 32.218 30.300 0.118 0.000 1.241 125 R HN 1.150 nan 8.270 nan 0.000 0.463 126 c N 3.330 122.056 118.600 0.211 0.000 2.654 126 c HA 0.786 5.353 4.570 -0.005 0.000 0.315 126 c C -0.058 174.217 174.090 0.309 0.000 1.054 126 c CA 0.223 56.700 56.329 0.247 0.000 1.419 126 c CB 0.281 42.983 42.510 0.319 0.000 1.889 126 c HN 0.869 nan 8.230 nan 0.000 0.447 127 A N 3.684 126.629 122.820 0.209 0.000 2.606 127 A HA 0.732 5.049 4.320 -0.005 0.000 0.290 127 A C 0.882 178.556 177.584 0.149 0.000 1.174 127 A CA 0.532 52.699 52.037 0.218 0.000 0.958 127 A CB -0.174 18.932 19.000 0.176 0.000 1.194 127 A HN 1.354 nan 8.150 nan 0.000 0.526 128 A N -0.138 122.719 122.820 0.062 0.000 2.346 128 A HA 0.432 4.749 4.320 -0.005 0.000 0.252 128 A C 0.144 177.684 177.584 -0.074 0.000 1.089 128 A CA -0.095 51.922 52.037 -0.033 0.000 0.797 128 A CB 0.118 19.045 19.000 -0.121 0.000 1.047 128 A HN 0.191 nan 8.150 nan 0.000 0.494 129 D N 1.356 121.726 120.400 -0.051 0.000 2.688 129 D HA 0.177 4.814 4.640 -0.005 0.000 0.228 129 D C 0.957 177.183 176.300 -0.124 0.000 1.116 129 D CA 0.101 54.086 54.000 -0.025 0.000 1.023 129 D CB -0.635 40.180 40.800 0.026 0.000 1.100 129 D HN 0.428 nan 8.370 nan 0.000 0.487 130 I N 0.581 120.910 120.570 -0.402 0.000 2.286 130 I HA -0.259 3.909 4.170 -0.005 0.000 0.248 130 I C 2.196 178.269 176.117 -0.074 0.000 1.115 130 I CA 0.520 61.562 61.300 -0.432 0.000 1.392 130 I CB 0.175 37.562 38.000 -1.022 0.000 1.065 130 I HN 0.177 nan 8.210 nan 0.000 0.418 131 V N 0.815 120.754 119.914 0.042 0.000 2.343 131 V HA -0.210 3.907 4.120 -0.005 0.000 0.247 131 V C 2.547 178.691 176.094 0.083 0.000 1.051 131 V CA 2.126 64.514 62.300 0.147 0.000 1.036 131 V CB -1.388 30.572 31.823 0.227 0.000 0.654 131 V HN 0.574 nan 8.190 nan 0.000 0.451 132 G N -1.180 107.661 108.800 0.069 0.000 2.408 132 G HA2 -0.187 3.771 3.960 -0.005 0.000 0.217 132 G HA3 -0.187 3.771 3.960 -0.005 0.000 0.217 132 G C 1.410 176.334 174.900 0.039 0.000 1.150 132 G CA 0.334 45.464 45.100 0.050 0.000 0.776 132 G HN 0.460 nan 8.290 nan 0.000 0.542 133 Q N -0.507 119.334 119.800 0.068 0.000 2.360 133 Q HA 0.116 4.453 4.340 -0.005 0.000 0.202 133 Q C 0.852 176.859 176.000 0.011 0.000 0.915 133 Q CA -0.408 55.451 55.803 0.094 0.000 0.943 133 Q CB -0.374 28.479 28.738 0.193 0.000 1.064 133 Q HN 0.384 nan 8.270 nan 0.000 0.511 134 c N 3.720 122.296 118.600 -0.039 0.000 2.538 134 c HA 0.094 4.662 4.570 -0.005 0.000 0.408 134 c C -1.935 171.906 174.090 -0.415 0.000 1.421 134 c CA -1.185 54.952 56.329 -0.320 0.000 1.642 134 c CB -0.112 42.338 42.510 -0.099 0.000 2.553 134 c HN 0.203 nan 8.230 nan 0.000 0.604 135 P HA 0.130 nan 4.420 nan 0.000 0.265 135 P C 0.311 177.509 177.300 -0.170 0.000 1.193 135 P CA 0.574 63.465 63.100 -0.349 0.000 0.765 135 P CB 0.484 32.020 31.700 -0.274 0.000 0.823 136 A N 4.489 127.255 122.820 -0.089 0.000 1.948 136 A HA -0.262 4.055 4.320 -0.005 0.000 0.220 136 A C 1.828 179.391 177.584 -0.034 0.000 1.177 136 A CA 1.796 53.803 52.037 -0.049 0.000 0.636 136 A CB -0.951 18.037 19.000 -0.020 0.000 0.815 136 A HN 0.523 nan 8.150 nan 0.000 0.449 137 K N -0.781 119.625 120.400 0.009 0.000 2.439 137 K HA 0.144 4.461 4.320 -0.005 0.000 0.197 137 K C 1.196 177.725 176.600 -0.119 0.000 1.041 137 K CA 0.686 56.984 56.287 0.017 0.000 0.970 137 K CB -0.104 32.524 32.500 0.214 0.000 0.773 137 K HN 0.510 nan 8.250 nan 0.000 0.479 138 L N 0.434 121.573 121.223 -0.140 0.000 2.616 138 L HA 0.099 4.436 4.340 -0.005 0.000 0.229 138 L C -0.059 176.757 176.870 -0.091 0.000 1.110 138 L CA -0.147 54.590 54.840 -0.171 0.000 0.884 138 L CB 0.157 42.121 42.059 -0.158 0.000 1.115 138 L HN -0.023 nan 8.230 nan 0.000 0.481 139 K N 2.019 122.372 120.400 -0.077 0.000 2.451 139 K HA 0.323 4.640 4.320 -0.005 0.000 0.280 139 K C 0.086 176.665 176.600 -0.035 0.000 1.020 139 K CA -0.097 56.168 56.287 -0.037 0.000 1.008 139 K CB 1.066 33.546 32.500 -0.034 0.000 0.917 139 K HN 0.010 nan 8.250 nan 0.000 0.478 140 A N 5.115 127.930 122.820 -0.008 0.000 2.290 140 A HA 0.324 4.642 4.320 -0.005 0.000 0.310 140 A C -1.630 175.947 177.584 -0.011 0.000 1.202 140 A CA -1.599 50.429 52.037 -0.016 0.000 0.837 140 A CB 0.529 19.529 19.000 0.001 0.000 1.139 140 A HN 0.455 nan 8.150 nan 0.000 0.509 141 P HA -0.149 nan 4.420 nan 0.000 0.214 141 P C 1.675 178.967 177.300 -0.013 0.000 1.163 141 P CA 2.022 65.111 63.100 -0.019 0.000 0.889 141 P CB 0.087 31.772 31.700 -0.025 0.000 0.790 142 G N -1.326 107.466 108.800 -0.013 0.000 2.498 142 G HA2 0.228 4.185 3.960 -0.005 0.000 0.219 142 G HA3 0.228 4.185 3.960 -0.005 0.000 0.219 142 G C 0.641 175.539 174.900 -0.004 0.000 1.119 142 G CA 0.725 45.819 45.100 -0.010 0.000 0.766 142 G HN 0.703 nan 8.290 nan 0.000 0.552 143 G N -2.672 106.131 108.800 0.005 0.000 2.402 143 G HA2 0.570 4.527 3.960 -0.005 0.000 0.666 143 G HA3 0.570 4.527 3.960 -0.005 0.000 0.666 143 G C 0.009 174.937 174.900 0.047 0.000 1.402 143 G CA 0.075 45.184 45.100 0.015 0.000 0.920 143 G HN 2.045 nan 8.290 nan 0.000 0.651 144 G N -1.614 107.239 108.800 0.089 0.000 2.661 144 G HA2 0.345 4.302 3.960 -0.005 0.000 0.685 144 G HA3 0.345 4.302 3.960 -0.005 0.000 0.685 144 G C -0.051 174.949 174.900 0.167 0.000 1.298 144 G CA 0.360 45.554 45.100 0.156 0.000 0.855 144 G HN 2.381 nan 8.290 nan 0.000 0.560 145 c N 2.053 120.812 118.600 0.266 0.000 2.316 145 c HA 0.656 5.223 4.570 -0.005 0.000 0.324 145 c C 0.374 174.659 174.090 0.325 0.000 1.226 145 c CA -1.276 55.211 56.329 0.264 0.000 1.450 145 c CB -0.566 42.138 42.510 0.324 0.000 2.123 145 c HN 0.732 nan 8.230 nan 0.000 0.454 146 N N 3.223 122.028 118.700 0.175 0.000 2.399 146 N HA 0.208 4.945 4.740 -0.005 0.000 0.250 146 N C -0.176 175.456 175.510 0.203 0.000 1.272 146 N CA 0.235 53.356 53.050 0.119 0.000 0.928 146 N CB 0.881 39.351 38.487 -0.029 0.000 1.158 146 N HN 0.776 nan 8.380 nan 0.000 0.463 147 D N -0.999 119.425 120.400 0.040 0.000 2.348 147 D HA 0.189 4.827 4.640 -0.005 0.000 0.249 147 D C 0.460 176.709 176.300 -0.084 0.000 1.110 147 D CA -0.550 53.431 54.000 -0.032 0.000 0.967 147 D CB 0.975 41.672 40.800 -0.171 0.000 1.139 147 D HN 0.400 nan 8.370 nan 0.000 0.466 148 A N 0.885 123.629 122.820 -0.126 0.000 2.015 148 A HA -0.135 4.182 4.320 -0.005 0.000 0.219 148 A C 2.315 179.834 177.584 -0.110 0.000 1.163 148 A CA 1.271 53.105 52.037 -0.338 0.000 0.646 148 A CB -0.985 17.540 19.000 -0.792 0.000 0.806 148 A HN 0.762 nan 8.150 nan 0.000 0.448 149 c N -1.056 117.561 118.600 0.028 0.000 2.453 149 c HA -0.082 4.485 4.570 -0.005 0.000 0.277 149 c C 2.866 176.985 174.090 0.049 0.000 1.262 149 c CA 2.022 58.436 56.329 0.142 0.000 1.718 149 c CB -1.420 41.163 42.510 0.121 0.000 2.031 149 c HN 0.577 nan 8.230 nan 0.000 0.480 150 T N 0.767 115.302 114.554 -0.031 0.000 2.720 150 T HA -0.157 4.191 4.350 -0.005 0.000 0.268 150 T C 1.768 176.390 174.700 -0.130 0.000 1.037 150 T CA 2.089 64.148 62.100 -0.068 0.000 1.144 150 T CB -0.331 68.486 68.868 -0.085 0.000 0.864 150 T HN 0.482 nan 8.240 nan 0.000 0.444 151 V N 0.144 119.907 119.914 -0.251 0.000 2.283 151 V HA -0.029 4.089 4.120 -0.005 0.000 0.243 151 V C 1.973 177.776 176.094 -0.486 0.000 1.039 151 V CA 1.590 63.597 62.300 -0.487 0.000 1.016 151 V CB -0.576 30.725 31.823 -0.870 0.000 0.650 151 V HN 0.400 nan 8.190 nan 0.000 0.449 152 F N -1.122 118.828 119.950 -0.000 0.000 2.619 152 F HA 0.239 4.763 4.527 -0.005 0.000 0.293 152 F C 1.271 177.152 175.800 0.136 0.000 1.119 152 F CA -0.192 57.876 58.000 0.114 0.000 1.445 152 F CB -0.136 39.030 39.000 0.278 0.000 1.119 152 F HN 0.048 nan 8.300 nan 0.000 0.573 153 Q N 1.386 121.344 119.800 0.265 0.000 2.451 153 Q HA -0.183 4.154 4.340 -0.005 0.000 0.305 153 Q C 0.173 176.283 176.000 0.182 0.000 1.345 153 Q CA 1.147 57.056 55.803 0.176 0.000 0.854 153 Q CB -2.442 26.356 28.738 0.100 0.000 1.162 153 Q HN 0.523 nan 8.270 nan 0.000 0.440 154 T N -4.856 109.839 114.554 0.235 0.000 2.945 154 T HA 0.549 4.897 4.350 -0.005 0.000 0.286 154 T C 1.325 176.061 174.700 0.060 0.000 1.025 154 T CA -0.111 62.049 62.100 0.099 0.000 1.039 154 T CB 1.766 70.625 68.868 -0.015 0.000 1.068 154 T HN 0.020 nan 8.240 nan 0.000 0.497 155 S N 0.402 116.109 115.700 0.012 0.000 2.400 155 S HA -0.113 4.354 4.470 -0.005 0.000 0.232 155 S C 1.818 176.418 174.600 0.000 0.000 1.025 155 S CA 1.345 59.553 58.200 0.013 0.000 0.993 155 S CB -0.476 62.724 63.200 -0.000 0.000 0.808 155 S HN 0.884 nan 8.310 nan 0.000 0.478 156 E N 0.777 120.925 120.200 -0.087 0.000 2.047 156 E HA -0.103 4.245 4.350 -0.005 0.000 0.191 156 E C 1.585 178.179 176.600 -0.010 0.000 0.987 156 E CA 1.363 57.691 56.400 -0.120 0.000 0.799 156 E CB -0.339 29.181 29.700 -0.300 0.000 0.752 156 E HN 0.579 nan 8.360 nan 0.000 0.449 157 Y N -0.688 119.673 120.300 0.103 0.000 2.314 157 Y HA -0.086 4.462 4.550 -0.004 0.000 0.293 157 Y C 2.430 178.404 175.900 0.124 0.000 1.129 157 Y CA 0.751 58.933 58.100 0.136 0.000 1.201 157 Y CB -0.526 38.041 38.460 0.179 0.000 0.999 157 Y HN 0.200 nan 8.280 nan 0.000 0.541 158 c N -2.661 116.080 118.600 0.235 0.000 2.618 158 c HA 0.191 4.759 4.570 -0.005 0.000 0.264 158 c C 1.680 175.837 174.090 0.111 0.000 1.334 158 c CA -0.410 56.009 56.329 0.150 0.000 1.731 158 c CB -1.434 41.142 42.510 0.110 0.000 1.852 158 c HN 0.723 nan 8.230 nan 0.000 0.566 159 c N 2.311 120.981 118.600 0.118 0.000 4.356 159 c HA -0.217 4.350 4.570 -0.005 0.000 0.296 159 c C 2.245 176.370 174.090 0.059 0.000 1.424 159 c CA 1.272 57.661 56.329 0.099 0.000 2.000 159 c CB -2.772 39.811 42.510 0.122 0.000 1.262 159 c HN 0.842 nan 8.230 nan 0.000 0.789 160 T N -2.844 111.740 114.554 0.049 0.000 2.929 160 T HA -0.156 4.191 4.350 -0.005 0.000 0.271 160 T C 1.389 176.103 174.700 0.024 0.000 1.085 160 T CA 2.358 64.477 62.100 0.032 0.000 1.125 160 T CB -0.446 68.440 68.868 0.029 0.000 0.874 160 T HN 1.129 nan 8.240 nan 0.000 0.494 161 T N -2.815 111.754 114.554 0.025 0.000 3.107 161 T HA 0.497 4.844 4.350 -0.005 0.000 0.249 161 T C 1.836 176.548 174.700 0.019 0.000 1.096 161 T CA 0.594 62.705 62.100 0.018 0.000 1.012 161 T CB -0.242 68.635 68.868 0.014 0.000 0.977 161 T HN 0.971 nan 8.240 nan 0.000 0.527 162 G N 0.853 109.669 108.800 0.026 0.000 2.175 162 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.244 162 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.244 162 G C -0.166 174.755 174.900 0.036 0.000 0.982 162 G CA -0.032 45.083 45.100 0.025 0.000 0.641 162 G HN 0.679 nan 8.290 nan 0.000 0.527 163 K N 0.219 120.645 120.400 0.042 0.000 2.426 163 K HA 0.720 5.037 4.320 -0.005 0.000 0.254 163 K C -0.011 176.629 176.600 0.067 0.000 0.936 163 K CA -0.085 56.233 56.287 0.052 0.000 0.801 163 K CB 2.238 34.758 32.500 0.034 0.000 1.139 163 K HN 0.944 nan 8.250 nan 0.000 0.424 164 c N -0.927 117.738 118.600 0.108 0.000 3.303 164 c HA 0.893 5.461 4.570 -0.005 0.000 0.340 164 c C -0.049 174.140 174.090 0.165 0.000 1.274 164 c CA -0.918 55.482 56.329 0.119 0.000 1.234 164 c CB 0.670 43.274 42.510 0.158 0.000 1.532 164 c HN 0.891 nan 8.230 nan 0.000 0.483 165 G N 0.329 109.167 108.800 0.063 0.000 2.788 165 G HA2 0.908 4.865 3.960 -0.005 0.000 0.293 165 G HA3 0.908 4.865 3.960 -0.005 0.000 0.293 165 G C -3.019 171.670 174.900 -0.351 0.000 1.305 165 G CA -1.396 43.699 45.100 -0.009 0.000 1.005 165 G HN 0.797 nan 8.290 nan 0.000 0.496 166 P HA 0.275 nan 4.420 nan 0.000 0.271 166 P C -0.053 177.087 177.300 -0.268 0.000 1.233 166 P CA 0.102 62.756 63.100 -0.743 0.000 0.789 166 P CB 1.037 32.500 31.700 -0.394 0.000 0.951 167 T N -3.813 110.663 114.554 -0.129 0.000 2.838 167 T HA 0.287 4.635 4.350 -0.005 0.000 0.292 167 T C 1.011 175.717 174.700 0.010 0.000 1.113 167 T CA -0.518 61.592 62.100 0.016 0.000 1.008 167 T CB 1.508 70.529 68.868 0.255 0.000 1.259 167 T HN 0.243 nan 8.240 nan 0.000 0.520 168 E N -0.269 119.887 120.200 -0.072 0.000 2.097 168 E HA -0.148 4.199 4.350 -0.005 0.000 0.196 168 E C 1.273 177.833 176.600 -0.068 0.000 1.000 168 E CA 1.903 58.206 56.400 -0.162 0.000 0.804 168 E CB -0.550 28.925 29.700 -0.375 0.000 0.740 168 E HN 0.712 nan 8.360 nan 0.000 0.454 169 Y N -0.333 120.040 120.300 0.121 0.000 2.220 169 Y HA -0.036 4.511 4.550 -0.005 0.000 0.291 169 Y C 2.773 178.888 175.900 0.358 0.000 1.129 169 Y CA 1.132 59.341 58.100 0.181 0.000 1.161 169 Y CB -0.887 37.622 38.460 0.082 0.000 0.997 169 Y HN 0.006 nan 8.280 nan 0.000 0.522 170 S N -0.059 115.895 115.700 0.423 0.000 2.359 170 S HA -0.201 4.267 4.470 -0.005 0.000 0.224 170 S C 2.128 176.927 174.600 0.332 0.000 1.035 170 S CA 1.363 59.784 58.200 0.368 0.000 1.018 170 S CB -0.174 63.076 63.200 0.084 0.000 0.876 170 S HN 0.399 nan 8.310 nan 0.000 0.448 171 R N -0.538 120.084 120.500 0.204 0.000 2.148 171 R HA -0.058 4.279 4.340 -0.005 0.000 0.227 171 R C 2.048 178.437 176.300 0.148 0.000 1.103 171 R CA 1.319 57.503 56.100 0.140 0.000 0.983 171 R CB -0.411 29.934 30.300 0.075 0.000 0.874 171 R HN 0.535 nan 8.270 nan 0.000 0.451 172 F N 0.755 120.744 119.950 0.065 0.000 2.075 172 F HA -0.160 4.365 4.527 -0.004 0.000 0.297 172 F C 1.582 177.345 175.800 -0.062 0.000 1.113 172 F CA 1.328 59.302 58.000 -0.044 0.000 1.218 172 F CB -0.431 38.499 39.000 -0.116 0.000 0.984 172 F HN -0.184 nan 8.300 nan 0.000 0.472 173 F N 0.809 120.642 119.950 -0.194 0.000 2.134 173 F HA -0.126 4.398 4.527 -0.005 0.000 0.299 173 F C 2.412 178.096 175.800 -0.193 0.000 1.097 173 F CA 1.768 59.600 58.000 -0.281 0.000 1.264 173 F CB -0.777 38.236 39.000 0.021 0.000 1.001 173 F HN -0.069 nan 8.300 nan 0.000 0.479 174 K N 0.654 121.126 120.400 0.119 0.000 2.155 174 K HA -0.116 4.202 4.320 -0.005 0.000 0.203 174 K C 2.134 178.727 176.600 -0.011 0.000 1.052 174 K CA 0.910 57.241 56.287 0.074 0.000 0.948 174 K CB -0.213 32.361 32.500 0.124 0.000 0.728 174 K HN 0.100 nan 8.250 nan 0.000 0.448 175 R N 0.039 120.500 120.500 -0.064 0.000 2.066 175 R HA -0.042 4.296 4.340 -0.005 0.000 0.232 175 R C 1.813 178.039 176.300 -0.123 0.000 1.131 175 R CA 1.415 57.469 56.100 -0.077 0.000 0.955 175 R CB -0.205 30.058 30.300 -0.062 0.000 0.851 175 R HN 0.186 nan 8.270 nan 0.000 0.432 176 L N -0.507 120.570 121.223 -0.244 0.000 2.179 176 L HA 0.015 4.352 4.340 -0.005 0.000 0.208 176 L C 0.624 177.414 176.870 -0.133 0.000 1.096 176 L CA 0.350 55.046 54.840 -0.240 0.000 0.779 176 L CB 0.223 42.019 42.059 -0.438 0.000 0.922 176 L HN 0.246 nan 8.230 nan 0.000 0.443 177 c N 0.419 118.967 118.600 -0.087 0.000 3.164 177 c HA 0.276 4.843 4.570 -0.005 0.000 0.250 177 c C -1.191 172.915 174.090 0.027 0.000 1.151 177 c CA -0.857 55.474 56.329 0.004 0.000 1.449 177 c CB 0.650 43.201 42.510 0.068 0.000 1.825 177 c HN 0.124 nan 8.230 nan 0.000 0.478 178 P HA -0.079 nan 4.420 nan 0.000 0.220 178 P C 0.748 178.045 177.300 -0.005 0.000 1.148 178 P CA 1.544 64.647 63.100 0.006 0.000 0.803 178 P CB 0.253 31.953 31.700 -0.001 0.000 0.782 179 D N -0.941 119.466 120.400 0.012 0.000 2.328 179 D HA 0.184 4.821 4.640 -0.005 0.000 0.226 179 D C 0.744 177.051 176.300 0.011 0.000 1.066 179 D CA 0.267 54.266 54.000 -0.000 0.000 0.861 179 D CB 0.095 40.907 40.800 0.022 0.000 0.912 179 D HN 0.123 nan 8.370 nan 0.000 0.521 180 A N -0.013 122.834 122.820 0.045 0.000 2.337 180 A HA 0.541 4.858 4.320 -0.005 0.000 0.331 180 A C -0.533 177.094 177.584 0.072 0.000 1.137 180 A CA -0.600 51.504 52.037 0.113 0.000 0.807 180 A CB 0.799 19.915 19.000 0.193 0.000 1.250 180 A HN -0.061 nan 8.150 nan 0.000 0.468 181 F N 1.473 121.455 119.950 0.053 0.000 2.538 181 F HA 0.167 4.691 4.527 -0.005 0.000 0.371 181 F C 1.803 177.625 175.800 0.037 0.000 1.087 181 F CA 1.348 59.360 58.000 0.020 0.000 1.250 181 F CB 1.210 40.195 39.000 -0.025 0.000 1.110 181 F HN 0.644 nan 8.300 nan 0.000 0.570 182 S N 2.802 118.660 115.700 0.264 0.000 2.502 182 S HA 0.182 4.649 4.470 -0.005 0.000 0.215 182 S C -0.477 174.322 174.600 0.332 0.000 1.009 182 S CA 0.027 58.386 58.200 0.265 0.000 0.908 182 S CB -0.146 63.250 63.200 0.327 0.000 0.801 182 S HN 0.629 nan 8.310 nan 0.000 0.505 183 Y N -2.972 117.415 120.300 0.146 0.000 2.677 183 Y HA 0.637 5.184 4.550 -0.005 0.000 0.334 183 Y C 0.536 176.521 175.900 0.140 0.000 1.196 183 Y CA -1.628 56.544 58.100 0.120 0.000 1.059 183 Y CB 0.479 39.026 38.460 0.145 0.000 1.315 183 Y HN -0.246 nan 8.280 nan 0.000 0.455 184 V N 0.924 120.849 119.914 0.018 0.000 2.278 184 V HA -0.270 3.847 4.120 -0.005 0.000 0.251 184 V C 1.373 177.314 176.094 -0.255 0.000 1.062 184 V CA 2.379 64.614 62.300 -0.109 0.000 1.038 184 V CB -0.602 31.213 31.823 -0.013 0.000 0.646 184 V HN 0.698 nan 8.190 nan 0.000 0.447 185 L N 0.168 121.083 121.223 -0.513 0.000 2.848 185 L HA 0.345 4.682 4.340 -0.005 0.000 0.240 185 L C 0.357 176.805 176.870 -0.703 0.000 1.232 185 L CA -0.135 54.452 54.840 -0.422 0.000 1.031 185 L CB -0.728 41.262 42.059 -0.115 0.000 1.338 185 L HN 0.233 nan 8.230 nan 0.000 0.509 186 D N 1.110 120.947 120.400 -0.938 0.000 2.400 186 D HA -0.068 4.569 4.640 -0.005 0.000 0.238 186 D C 0.421 176.623 176.300 -0.164 0.000 1.157 186 D CA 0.036 53.728 54.000 -0.514 0.000 0.889 186 D CB 0.872 41.542 40.800 -0.216 0.000 1.199 186 D HN 0.020 nan 8.370 nan 0.000 0.436 187 K N 3.074 123.420 120.400 -0.090 0.000 2.416 187 K HA 0.131 4.448 4.320 -0.005 0.000 0.283 187 K C -2.256 174.210 176.600 -0.225 0.000 1.037 187 K CA -1.113 55.123 56.287 -0.085 0.000 0.995 187 K CB 0.345 32.821 32.500 -0.040 0.000 0.938 187 K HN 0.178 nan 8.250 nan 0.000 0.475 188 P HA -0.059 nan 4.420 nan 0.000 0.264 188 P C -0.263 176.808 177.300 -0.380 0.000 1.183 188 P CA 0.198 63.129 63.100 -0.282 0.000 0.763 188 P CB 0.571 32.308 31.700 0.063 0.000 0.807 189 T N -2.139 112.025 114.554 -0.650 0.000 3.182 189 T HA 0.127 4.474 4.350 -0.005 0.000 0.277 189 T C 0.365 175.017 174.700 -0.080 0.000 1.013 189 T CA -0.335 61.566 62.100 -0.333 0.000 0.900 189 T CB -0.794 67.837 68.868 -0.394 0.000 1.098 189 T HN 0.196 nan 8.240 nan 0.000 0.543 190 T N 2.581 117.165 114.554 0.051 0.000 2.930 190 T HA 0.388 4.735 4.350 -0.005 0.000 0.306 190 T C 0.151 174.923 174.700 0.120 0.000 1.045 190 T CA -0.260 61.944 62.100 0.174 0.000 1.134 190 T CB 1.154 70.172 68.868 0.250 0.000 0.961 190 T HN 0.148 nan 8.240 nan 0.000 0.545 191 V N 3.612 123.590 119.914 0.105 0.000 2.427 191 V HA 0.347 4.464 4.120 -0.005 0.000 0.286 191 V C 0.482 176.622 176.094 0.077 0.000 1.034 191 V CA -0.696 61.637 62.300 0.056 0.000 0.893 191 V CB 1.786 33.596 31.823 -0.022 0.000 0.982 191 V HN 0.990 nan 8.190 nan 0.000 0.452 192 T N 4.102 118.682 114.554 0.045 0.000 2.749 192 T HA 0.456 4.804 4.350 -0.005 0.000 0.287 192 T C -0.305 174.334 174.700 -0.101 0.000 0.970 192 T CA -0.226 61.834 62.100 -0.067 0.000 0.980 192 T CB 0.668 69.541 68.868 0.008 0.000 0.924 192 T HN 0.713 nan 8.240 nan 0.000 0.456 193 c N 4.691 123.197 118.600 -0.156 0.000 2.719 193 c HA 0.651 5.219 4.570 -0.005 0.000 0.327 193 c C -2.278 171.736 174.090 -0.126 0.000 1.238 193 c CA -1.849 54.421 56.329 -0.097 0.000 1.727 193 c CB 1.639 44.144 42.510 -0.008 0.000 2.256 193 c HN 0.581 nan 8.230 nan 0.000 0.489 194 P HA 0.184 nan 4.420 nan 0.000 0.269 194 P C -0.016 177.236 177.300 -0.080 0.000 1.209 194 P CA 0.530 63.578 63.100 -0.087 0.000 0.776 194 P CB 0.259 31.909 31.700 -0.083 0.000 0.876 195 G N 1.260 110.023 108.800 -0.062 0.000 2.353 195 G HA2 0.185 4.142 3.960 -0.005 0.000 0.239 195 G HA3 0.185 4.142 3.960 -0.005 0.000 0.239 195 G C 0.130 175.009 174.900 -0.036 0.000 1.295 195 G CA 0.014 45.093 45.100 -0.035 0.000 0.884 195 G HN 0.548 nan 8.290 nan 0.000 0.537 196 S N -0.073 115.621 115.700 -0.010 0.000 3.748 196 S HA -0.181 4.286 4.470 -0.005 0.000 0.329 196 S C 0.996 175.525 174.600 -0.118 0.000 1.104 196 S CA 0.731 58.911 58.200 -0.033 0.000 0.954 196 S CB -1.642 61.537 63.200 -0.035 0.000 0.910 196 S HN 0.882 nan 8.310 nan 0.000 0.494 197 S N 1.659 117.250 115.700 -0.182 0.000 2.655 197 S HA 0.540 5.007 4.470 -0.005 0.000 0.265 197 S C 0.527 174.725 174.600 -0.669 0.000 1.240 197 S CA -0.686 57.258 58.200 -0.427 0.000 0.986 197 S CB 0.459 63.332 63.200 -0.545 0.000 0.985 197 S HN 0.515 nan 8.310 nan 0.000 0.562 198 N N -0.420 117.763 118.700 -0.862 0.000 2.328 198 N HA 0.580 5.317 4.740 -0.005 0.000 0.299 198 N C -1.616 173.209 175.510 -1.142 0.000 1.179 198 N CA -0.314 52.240 53.050 -0.826 0.000 0.793 198 N CB 1.305 39.542 38.487 -0.417 0.000 1.366 198 N HN 0.481 nan 8.380 nan 0.000 0.493 199 Y N -0.558 119.399 120.300 -0.572 0.000 2.644 199 Y HA 0.509 5.057 4.550 -0.004 0.000 0.338 199 Y C -0.017 175.703 175.900 -0.299 0.000 1.119 199 Y CA -0.998 56.835 58.100 -0.445 0.000 1.060 199 Y CB 1.876 39.932 38.460 -0.673 0.000 1.294 199 Y HN 0.264 nan 8.280 nan 0.000 0.472 200 R N 0.926 121.471 120.500 0.075 0.000 2.575 200 R HA 0.801 5.138 4.340 -0.005 0.000 0.293 200 R C -2.393 173.953 176.300 0.077 0.000 0.983 200 R CA -0.629 55.493 56.100 0.036 0.000 0.887 200 R CB 1.685 31.982 30.300 -0.005 0.000 1.184 200 R HN 0.566 nan 8.270 nan 0.000 0.445 201 V N 3.524 123.401 119.914 -0.061 0.000 2.417 201 V HA 0.430 4.547 4.120 -0.005 0.000 0.291 201 V C -0.457 175.423 176.094 -0.357 0.000 1.024 201 V CA -0.499 61.670 62.300 -0.217 0.000 0.861 201 V CB 1.937 33.517 31.823 -0.404 0.000 0.985 201 V HN 0.836 nan 8.190 nan 0.000 0.436 202 T N 5.408 119.791 114.554 -0.285 0.000 2.792 202 T HA 0.633 4.981 4.350 -0.005 0.000 0.280 202 T C -0.631 173.935 174.700 -0.223 0.000 0.990 202 T CA -0.242 61.705 62.100 -0.255 0.000 0.960 202 T CB 0.768 69.594 68.868 -0.070 0.000 0.939 202 T HN 0.233 nan 8.240 nan 0.000 0.439 203 F N 0.923 120.881 119.950 0.014 0.000 2.385 203 F HA 0.376 4.900 4.527 -0.004 0.000 0.336 203 F C 1.164 176.955 175.800 -0.014 0.000 1.100 203 F CA -1.442 56.560 58.000 0.004 0.000 1.116 203 F CB 0.183 39.171 39.000 -0.019 0.000 1.166 203 F HN 0.718 nan 8.300 nan 0.000 0.511 204 c N 3.180 121.900 118.600 0.199 0.000 4.067 204 c HA -0.140 4.427 4.570 -0.005 0.000 0.305 204 c C -0.896 173.243 174.090 0.082 0.000 1.305 204 c CA -0.732 55.667 56.329 0.116 0.000 2.111 204 c CB -2.392 40.134 42.510 0.027 0.000 1.339 204 c HN 0.685 nan 8.230 nan 0.000 0.668 205 P HA -0.088 nan 4.420 nan 0.000 0.218 205 P C 0.838 178.174 177.300 0.059 0.000 1.148 205 P CA 2.245 65.385 63.100 0.066 0.000 0.822 205 P CB -0.207 31.539 31.700 0.077 0.000 0.784 206 T N -1.933 112.664 114.554 0.071 0.000 2.728 206 T HA 0.675 5.022 4.350 -0.005 0.000 0.296 206 T C -0.091 174.638 174.700 0.050 0.000 0.940 206 T CA -0.292 61.843 62.100 0.058 0.000 1.013 206 T CB 0.668 69.575 68.868 0.064 0.000 0.912 206 T HN 0.311 nan 8.240 nan 0.000 0.484 207 A N 0.000 122.841 122.820 0.036 0.000 2.254 207 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 207 A CA 0.000 52.052 52.037 0.025 0.000 0.836 207 A CB 0.000 19.011 19.000 0.018 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486