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 2fd6_1_H DATA FIRST_RESID 1 DATA SEQUENCE GVKLQQSGPE VVKPGASVKI ScKASGYSFT NFYIHWVKQR PGQGLEWIGW DATA SEQUENCE IHGSDNTEYN EKFKDKATLT ADTSSSTAYM QLTSEDSAVY FcARWGPHWF DATA SEQUENCE DVWGQGTTVT VSSAKTTPPS VYPLAPXNSM VTLGcLVKGY FPEPVTVTWN DATA SEQUENCE SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc NVAHPASSTK DATA SEQUENCE VDKKIAAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.696 3.960 -0.440 0.000 0.244 1 G C 0.000 174.924 174.900 0.040 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 V N 2.823 122.763 119.914 0.044 0.000 2.432 2 V HA 0.761 4.617 4.120 -0.440 0.000 0.271 2 V C -0.344 175.786 176.094 0.060 0.000 1.046 2 V CA 0.402 62.754 62.300 0.085 0.000 0.945 2 V CB 0.305 32.147 31.823 0.032 0.000 0.992 2 V HN 0.845 nan 8.190 nan 0.000 0.471 3 K N 5.643 126.104 120.400 0.101 0.000 2.548 3 K HA 0.677 4.733 4.320 -0.440 0.000 0.282 3 K C -1.877 174.779 176.600 0.093 0.000 1.006 3 K CA -1.136 55.195 56.287 0.073 0.000 0.892 3 K CB 2.141 34.669 32.500 0.048 0.000 1.499 3 K HN 0.558 nan 8.250 nan 0.000 0.433 4 L N 1.779 123.040 121.223 0.063 0.000 2.343 4 L HA 0.329 4.405 4.340 -0.440 0.000 0.278 4 L C -1.020 175.867 176.870 0.028 0.000 0.996 4 L CA -0.869 53.994 54.840 0.039 0.000 0.831 4 L CB 1.889 43.952 42.059 0.007 0.000 1.232 4 L HN 0.631 nan 8.230 nan 0.000 0.413 5 Q N 3.584 123.387 119.800 0.005 0.000 2.360 5 Q HA 0.307 4.383 4.340 -0.440 0.000 0.254 5 Q C -0.923 175.081 176.000 0.006 0.000 0.975 5 Q CA -0.058 55.750 55.803 0.008 0.000 0.912 5 Q CB 1.101 29.835 28.738 -0.006 0.000 1.212 5 Q HN 0.461 nan 8.270 nan 0.000 0.452 6 Q N 1.378 121.200 119.800 0.036 0.000 2.227 6 Q HA 0.481 4.557 4.340 -0.440 0.000 0.245 6 Q C -0.190 175.841 176.000 0.053 0.000 0.926 6 Q CA -0.631 55.207 55.803 0.058 0.000 0.895 6 Q CB 1.374 30.169 28.738 0.096 0.000 1.230 6 Q HN 0.841 nan 8.270 nan 0.000 0.450 7 S N 0.032 115.770 115.700 0.063 0.000 2.624 7 S HA 0.433 4.639 4.470 -0.440 0.000 0.263 7 S C 0.548 175.179 174.600 0.051 0.000 1.287 7 S CA -0.601 57.630 58.200 0.052 0.000 0.990 7 S CB 0.694 63.929 63.200 0.059 0.000 0.950 7 S HN 0.712 nan 8.310 nan 0.000 0.561 8 G N 0.795 109.618 108.800 0.038 0.000 2.684 8 G HA2 0.435 4.131 3.960 -0.440 0.000 0.255 8 G HA3 0.435 4.131 3.960 -0.440 0.000 0.255 8 G C -2.367 172.552 174.900 0.033 0.000 1.219 8 G CA -1.325 43.792 45.100 0.029 0.000 0.901 8 G HN 0.681 nan 8.290 nan 0.000 0.548 9 P HA 0.148 nan 4.420 nan 0.000 0.267 9 P C -0.729 176.589 177.300 0.029 0.000 1.200 9 P CA 0.274 63.388 63.100 0.023 0.000 0.772 9 P CB 1.079 32.779 31.700 -0.000 0.000 0.855 10 E N 1.017 121.245 120.200 0.046 0.000 2.248 10 E HA 0.413 4.499 4.350 -0.440 0.000 0.267 10 E C -0.917 175.728 176.600 0.075 0.000 0.877 10 E CA -0.998 55.434 56.400 0.054 0.000 0.759 10 E CB 2.518 32.249 29.700 0.053 0.000 1.182 10 E HN 0.128 nan 8.360 nan 0.000 0.418 11 V N 2.709 122.675 119.914 0.087 0.000 2.350 11 V HA 0.338 4.194 4.120 -0.440 0.000 0.285 11 V C -0.142 176.032 176.094 0.134 0.000 1.014 11 V CA -0.793 61.595 62.300 0.146 0.000 0.831 11 V CB 1.494 33.434 31.823 0.195 0.000 1.000 11 V HN 0.492 nan 8.190 nan 0.000 0.433 12 V N 2.496 122.485 119.914 0.126 0.000 2.769 12 V HA 0.671 4.527 4.120 -0.440 0.000 0.312 12 V C -0.288 175.856 176.094 0.083 0.000 1.061 12 V CA -1.216 61.136 62.300 0.088 0.000 0.931 12 V CB 1.824 33.682 31.823 0.059 0.000 1.010 12 V HN 0.733 nan 8.190 nan 0.000 0.433 13 K N 3.385 123.819 120.400 0.056 0.000 2.295 13 K HA 0.400 4.456 4.320 -0.440 0.000 0.270 13 K C -2.542 174.075 176.600 0.028 0.000 1.011 13 K CA -1.330 54.978 56.287 0.035 0.000 0.953 13 K CB 0.349 32.861 32.500 0.019 0.000 0.956 13 K HN 0.518 nan 8.250 nan 0.000 0.477 14 P HA -0.081 nan 4.420 nan 0.000 0.267 14 P C 0.703 178.008 177.300 0.009 0.000 1.200 14 P CA 0.807 63.917 63.100 0.017 0.000 0.772 14 P CB 0.594 32.298 31.700 0.007 0.000 0.855 15 G N 0.688 109.492 108.800 0.008 0.000 2.320 15 G HA2 -0.239 3.457 3.960 -0.440 0.000 0.242 15 G HA3 -0.239 3.457 3.960 -0.440 0.000 0.242 15 G C 0.573 175.472 174.900 -0.002 0.000 1.033 15 G CA 0.215 45.315 45.100 0.000 0.000 0.620 15 G HN 0.856 nan 8.290 nan 0.000 0.517 16 A N -0.115 122.706 122.820 0.002 0.000 2.250 16 A HA 0.839 4.895 4.320 -0.440 0.000 0.283 16 A C 0.731 178.310 177.584 -0.007 0.000 1.206 16 A CA 1.053 53.089 52.037 -0.002 0.000 0.840 16 A CB 0.620 19.623 19.000 0.005 0.000 1.220 16 A HN 1.096 nan 8.150 nan 0.000 0.505 17 S N -2.247 113.444 115.700 -0.015 0.000 2.689 17 S HA 0.692 4.898 4.470 -0.440 0.000 0.306 17 S C -0.941 173.640 174.600 -0.030 0.000 1.104 17 S CA -0.477 57.706 58.200 -0.029 0.000 0.973 17 S CB 1.675 64.852 63.200 -0.039 0.000 1.121 17 S HN 1.143 nan 8.310 nan 0.000 0.523 18 V N 1.241 121.124 119.914 -0.053 0.000 3.012 18 V HA 0.692 4.548 4.120 -0.440 0.000 0.307 18 V C -1.701 174.341 176.094 -0.086 0.000 1.166 18 V CA -0.649 61.619 62.300 -0.054 0.000 0.974 18 V CB 2.175 33.968 31.823 -0.050 0.000 1.040 18 V HN 0.839 nan 8.190 nan 0.000 0.428 19 K N 6.189 126.553 120.400 -0.059 0.000 2.541 19 K HA 0.648 4.704 4.320 -0.440 0.000 0.250 19 K C -1.076 175.525 176.600 0.001 0.000 0.950 19 K CA -0.634 55.619 56.287 -0.055 0.000 0.805 19 K CB 1.577 34.059 32.500 -0.029 0.000 1.166 19 K HN 0.776 nan 8.250 nan 0.000 0.430 20 I N 0.433 120.979 120.570 -0.040 0.000 2.648 20 I HA 0.595 4.501 4.170 -0.440 0.000 0.304 20 I C -0.261 175.910 176.117 0.089 0.000 1.009 20 I CA -0.681 60.638 61.300 0.032 0.000 1.114 20 I CB 2.056 40.068 38.000 0.020 0.000 1.293 20 I HN 0.593 nan 8.210 nan 0.000 0.449 21 S N 3.742 119.497 115.700 0.092 0.000 2.664 21 S HA 0.670 4.876 4.470 -0.440 0.000 0.304 21 S C -0.725 173.907 174.600 0.053 0.000 1.099 21 S CA -0.682 57.461 58.200 -0.095 0.000 1.003 21 S CB 1.721 64.745 63.200 -0.293 0.000 1.092 21 S HN 0.953 nan 8.310 nan 0.000 0.525 22 c N 2.643 121.213 118.600 -0.050 0.000 2.789 22 c HA 0.555 4.861 4.570 -0.440 0.000 0.324 22 c C -0.500 173.513 174.090 -0.128 0.000 1.042 22 c CA -0.586 55.718 56.329 -0.041 0.000 1.396 22 c CB -0.503 41.950 42.510 -0.095 0.000 1.870 22 c HN 1.043 nan 8.230 nan 0.000 0.470 23 K N 4.255 124.578 120.400 -0.128 0.000 2.276 23 K HA 0.654 4.710 4.320 -0.440 0.000 0.285 23 K C 0.134 176.665 176.600 -0.115 0.000 1.062 23 K CA 0.005 56.193 56.287 -0.165 0.000 0.918 23 K CB 1.033 33.451 32.500 -0.136 0.000 1.055 23 K HN 0.828 nan 8.250 nan 0.000 0.477 24 A N 2.983 125.707 122.820 -0.159 0.000 2.310 24 A HA 0.526 4.582 4.320 -0.440 0.000 0.299 24 A C -0.675 176.796 177.584 -0.188 0.000 1.147 24 A CA -0.429 51.556 52.037 -0.087 0.000 0.818 24 A CB 0.727 19.735 19.000 0.015 0.000 1.096 24 A HN 0.820 nan 8.150 nan 0.000 0.495 25 S N 0.052 115.682 115.700 -0.118 0.000 2.570 25 S HA 0.704 4.910 4.470 -0.440 0.000 0.270 25 S C 0.288 174.879 174.600 -0.015 0.000 1.149 25 S CA 0.160 58.289 58.200 -0.119 0.000 0.837 25 S CB 1.111 64.272 63.200 -0.065 0.000 1.124 25 S HN 2.609 nan 8.310 nan 0.000 0.465 26 G N 0.154 108.944 108.800 -0.016 0.000 2.157 26 G HA2 -0.053 3.643 3.960 -0.440 0.000 0.239 26 G HA3 -0.053 3.643 3.960 -0.440 0.000 0.239 26 G C -0.276 174.728 174.900 0.174 0.000 0.982 26 G CA 0.932 46.077 45.100 0.076 0.000 0.650 26 G HN 2.246 nan 8.290 nan 0.000 0.527 27 Y N -2.474 117.818 120.300 -0.013 0.000 2.779 27 Y HA 0.727 5.012 4.550 -0.441 0.000 0.340 27 Y C -0.211 175.739 175.900 0.083 0.000 1.252 27 Y CA -0.841 57.262 58.100 0.004 0.000 1.072 27 Y CB 0.571 38.963 38.460 -0.113 0.000 1.343 27 Y HN 0.580 nan 8.280 nan 0.000 0.450 28 S N 2.196 118.044 115.700 0.247 0.000 2.423 28 S HA 0.108 4.314 4.470 -0.440 0.000 0.302 28 S C 0.697 175.419 174.600 0.204 0.000 1.143 28 S CA -0.392 57.906 58.200 0.164 0.000 1.080 28 S CB -0.786 62.538 63.200 0.206 0.000 1.081 28 S HN 0.665 nan 8.310 nan 0.000 0.522 29 F N 5.090 124.887 119.950 -0.255 0.000 2.115 29 F HA -0.173 4.090 4.527 -0.440 0.000 0.300 29 F C 2.480 178.315 175.800 0.059 0.000 1.092 29 F CA 2.407 60.293 58.000 -0.190 0.000 1.245 29 F CB -0.884 37.966 39.000 -0.251 0.000 0.995 29 F HN 0.676 nan 8.300 nan 0.000 0.481 30 T N -2.373 112.117 114.554 -0.107 0.000 3.113 30 T HA -0.051 4.035 4.350 -0.440 0.000 0.263 30 T C 1.351 175.981 174.700 -0.115 0.000 1.143 30 T CA 0.934 62.906 62.100 -0.214 0.000 1.090 30 T CB -0.555 68.265 68.868 -0.079 0.000 0.922 30 T HN 0.329 nan 8.240 nan 0.000 0.521 31 N N 0.123 118.784 118.700 -0.065 0.000 2.236 31 N HA 0.254 4.730 4.740 -0.440 0.000 0.196 31 N C -0.916 174.242 175.510 -0.587 0.000 1.114 31 N CA 0.114 52.994 53.050 -0.283 0.000 0.859 31 N CB 0.369 38.665 38.487 -0.317 0.000 0.982 31 N HN 0.412 nan 8.380 nan 0.000 0.493 32 F N -0.368 119.493 119.950 -0.149 0.000 2.576 32 F HA 0.374 4.637 4.527 -0.440 0.000 0.313 32 F C -0.092 175.592 175.800 -0.195 0.000 1.078 32 F CA -1.150 56.766 58.000 -0.139 0.000 0.921 32 F CB 0.755 39.703 39.000 -0.086 0.000 1.232 32 F HN -0.174 nan 8.300 nan 0.000 0.459 33 Y N 2.283 122.593 120.300 0.017 0.000 2.336 33 Y HA 0.443 4.729 4.550 -0.441 0.000 0.331 33 Y C 0.289 176.109 175.900 -0.133 0.000 1.211 33 Y CA -0.113 57.911 58.100 -0.126 0.000 1.346 33 Y CB 0.525 38.852 38.460 -0.221 0.000 1.271 33 Y HN 0.271 nan 8.280 nan 0.000 0.538 34 I N 3.772 124.328 120.570 -0.023 0.000 2.406 34 I HA 0.235 4.141 4.170 -0.440 0.000 0.290 34 I C -0.439 175.544 176.117 -0.222 0.000 0.999 34 I CA -0.631 60.590 61.300 -0.131 0.000 1.124 34 I CB 1.020 38.988 38.000 -0.053 0.000 1.289 34 I HN 0.578 nan 8.210 nan 0.000 0.441 35 H N 4.182 123.069 119.070 -0.304 0.000 2.533 35 H HA 0.328 4.620 4.556 -0.441 0.000 0.343 35 H C -1.436 173.667 175.328 -0.375 0.000 1.160 35 H CA -0.318 55.614 56.048 -0.193 0.000 1.218 35 H CB 1.923 31.398 29.762 -0.478 0.000 1.566 35 H HN 0.466 nan 8.280 nan 0.000 0.522 36 W N 1.125 122.447 121.300 0.036 0.000 2.656 36 W HA 0.465 4.860 4.660 -0.441 0.000 0.327 36 W C -0.837 175.716 176.519 0.056 0.000 1.041 36 W CA -0.485 56.871 57.345 0.018 0.000 1.229 36 W CB 1.552 30.970 29.460 -0.071 0.000 1.397 36 W HN 0.134 nan 8.180 nan 0.000 0.479 37 V N 3.304 123.471 119.914 0.422 0.000 2.656 37 V HA 0.436 4.292 4.120 -0.440 0.000 0.307 37 V C -0.330 176.010 176.094 0.410 0.000 1.051 37 V CA -1.544 61.018 62.300 0.436 0.000 0.893 37 V CB 1.685 33.867 31.823 0.598 0.000 0.999 37 V HN 0.432 nan 8.190 nan 0.000 0.426 38 K N 3.471 124.008 120.400 0.229 0.000 2.164 38 K HA 0.667 4.723 4.320 -0.440 0.000 0.258 38 K C -0.888 175.760 176.600 0.079 0.000 0.951 38 K CA -0.586 55.702 56.287 0.002 0.000 0.844 38 K CB 1.689 34.195 32.500 0.010 0.000 1.099 38 K HN 0.784 nan 8.250 nan 0.000 0.435 39 Q N 4.192 123.959 119.800 -0.056 0.000 2.350 39 Q HA 0.231 4.307 4.340 -0.440 0.000 0.255 39 Q C -1.263 174.722 176.000 -0.024 0.000 0.951 39 Q CA -0.645 55.196 55.803 0.063 0.000 0.751 39 Q CB 1.226 30.106 28.738 0.237 0.000 1.296 39 Q HN 0.594 nan 8.270 nan 0.000 0.453 40 R N 2.962 123.471 120.500 0.015 0.000 2.679 40 R HA 0.309 4.385 4.340 -0.440 0.000 0.269 40 R C -2.273 174.050 176.300 0.038 0.000 1.076 40 R CA -1.583 54.528 56.100 0.019 0.000 1.160 40 R CB 0.063 30.394 30.300 0.052 0.000 1.054 40 R HN 0.430 nan 8.270 nan 0.000 0.507 41 P HA -0.060 nan 4.420 nan 0.000 0.261 41 P C 0.316 177.650 177.300 0.056 0.000 1.183 41 P CA 1.052 64.184 63.100 0.053 0.000 0.761 41 P CB 0.428 32.167 31.700 0.066 0.000 0.785 42 G N 1.748 110.581 108.800 0.054 0.000 2.180 42 G HA2 -0.282 3.414 3.960 -0.440 0.000 0.263 42 G HA3 -0.282 3.414 3.960 -0.440 0.000 0.263 42 G C 0.119 175.048 174.900 0.049 0.000 0.989 42 G CA 0.112 45.242 45.100 0.050 0.000 0.692 42 G HN 0.579 nan 8.290 nan 0.000 0.526 43 Q N -1.142 118.692 119.800 0.056 0.000 2.814 43 Q HA 0.639 4.715 4.340 -0.440 0.000 0.283 43 Q C 1.074 177.115 176.000 0.068 0.000 1.071 43 Q CA -0.643 55.196 55.803 0.060 0.000 0.849 43 Q CB 1.191 29.968 28.738 0.065 0.000 1.437 43 Q HN 0.344 nan 8.270 nan 0.000 0.492 44 G N -0.063 108.780 108.800 0.073 0.000 2.516 44 G HA2 0.418 4.114 3.960 -0.440 0.000 0.276 44 G HA3 0.418 4.114 3.960 -0.440 0.000 0.276 44 G C -0.716 174.252 174.900 0.114 0.000 1.390 44 G CA -0.556 44.592 45.100 0.078 0.000 1.050 44 G HN 0.339 nan 8.290 nan 0.000 0.519 45 L N -0.036 121.262 121.223 0.124 0.000 2.295 45 L HA 0.439 4.515 4.340 -0.440 0.000 0.285 45 L C -0.180 176.820 176.870 0.217 0.000 1.035 45 L CA -0.303 54.647 54.840 0.185 0.000 0.806 45 L CB 1.665 43.828 42.059 0.173 0.000 1.214 45 L HN 0.495 nan 8.230 nan 0.000 0.426 46 E N 2.011 122.373 120.200 0.269 0.000 2.199 46 E HA 0.158 4.244 4.350 -0.440 0.000 0.265 46 E C -1.541 175.272 176.600 0.354 0.000 0.882 46 E CA -0.739 55.855 56.400 0.323 0.000 0.759 46 E CB 2.273 32.202 29.700 0.382 0.000 1.148 46 E HN 0.406 nan 8.360 nan 0.000 0.412 47 W N 5.056 126.472 121.300 0.194 0.000 2.266 47 W HA 0.222 4.619 4.660 -0.439 0.000 0.317 47 W C -0.120 176.457 176.519 0.097 0.000 1.310 47 W CA -0.034 57.420 57.345 0.182 0.000 1.207 47 W CB 0.403 29.972 29.460 0.181 0.000 1.199 47 W HN 0.640 nan 8.180 nan 0.000 0.544 48 I N 4.440 124.630 120.570 -0.634 0.000 2.556 48 I HA 0.356 4.262 4.170 -0.440 0.000 0.251 48 I C 1.396 176.838 176.117 -1.124 0.000 1.105 48 I CA 0.885 61.648 61.300 -0.896 0.000 1.436 48 I CB -0.378 37.216 38.000 -0.676 0.000 1.139 48 I HN 0.593 nan 8.210 nan 0.000 0.438 49 G N -0.215 107.686 108.800 -1.498 0.000 2.315 49 G HA2 0.215 3.911 3.960 -0.440 0.000 0.294 49 G HA3 0.215 3.911 3.960 -0.440 0.000 0.294 49 G C -2.255 172.443 174.900 -0.337 0.000 1.300 49 G CA -0.640 43.639 45.100 -1.369 0.000 0.843 49 G HN 0.228 nan 8.290 nan 0.000 0.527 50 W N -0.705 120.515 121.300 -0.133 0.000 3.029 50 W HA 0.859 5.254 4.660 -0.440 0.000 0.339 50 W C -1.339 175.154 176.519 -0.043 0.000 1.198 50 W CA -1.238 56.073 57.345 -0.057 0.000 1.148 50 W CB 1.389 30.735 29.460 -0.190 0.000 1.451 50 W HN 0.779 nan 8.180 nan 0.000 0.564 51 I N 0.066 120.981 120.570 0.574 0.000 3.580 51 I HA 0.247 4.153 4.170 -0.440 0.000 0.296 51 I C 2.091 178.428 176.117 0.366 0.000 1.146 51 I CA -0.747 60.825 61.300 0.454 0.000 1.051 51 I CB 1.384 39.552 38.000 0.280 0.000 1.364 51 I HN 0.815 nan 8.210 nan 0.000 0.482 52 H N 1.225 120.145 119.070 -0.250 0.000 2.021 52 H HA -0.259 4.033 4.556 -0.440 0.000 0.204 52 H C 0.115 175.449 175.328 0.010 0.000 1.196 52 H CA 2.206 58.157 56.048 -0.163 0.000 1.505 52 H CB -0.474 29.226 29.762 -0.104 0.000 1.827 52 H HN 0.704 nan 8.280 nan 0.000 0.737 53 G N -3.407 105.535 108.800 0.237 0.000 2.682 53 G HA2 0.369 4.065 3.960 -0.440 0.000 0.290 53 G HA3 0.369 4.065 3.960 -0.440 0.000 0.290 53 G C 0.509 175.527 174.900 0.197 0.000 1.425 53 G CA 0.182 45.419 45.100 0.228 0.000 0.807 53 G HN 0.200 nan 8.290 nan 0.000 0.482 54 S N 0.221 116.025 115.700 0.173 0.000 2.440 54 S HA -0.131 4.075 4.470 -0.440 0.000 0.240 54 S C 1.754 176.429 174.600 0.124 0.000 1.014 54 S CA 1.749 60.035 58.200 0.143 0.000 0.980 54 S CB -0.125 63.143 63.200 0.114 0.000 0.775 54 S HN 0.785 nan 8.310 nan 0.000 0.499 55 D N 0.249 120.725 120.400 0.126 0.000 2.340 55 D HA 0.000 4.376 4.640 -0.440 0.000 0.220 55 D C 0.197 176.565 176.300 0.114 0.000 1.039 55 D CA 0.154 54.217 54.000 0.105 0.000 0.866 55 D CB -0.231 40.623 40.800 0.091 0.000 0.913 55 D HN 0.167 nan 8.370 nan 0.000 0.523 56 N N 0.810 119.597 118.700 0.146 0.000 2.746 56 N HA 0.149 4.625 4.740 -0.440 0.000 0.250 56 N C -1.443 174.201 175.510 0.222 0.000 1.146 56 N CA -0.164 53.003 53.050 0.196 0.000 0.828 56 N CB 1.103 39.724 38.487 0.223 0.000 1.158 56 N HN 0.119 nan 8.380 nan 0.000 0.519 57 T N -0.814 113.739 114.554 -0.002 0.000 2.896 57 T HA 0.624 4.710 4.350 -0.440 0.000 0.297 57 T C -0.828 173.407 174.700 -0.774 0.000 1.108 57 T CA -0.732 61.160 62.100 -0.345 0.000 1.004 57 T CB 2.551 71.230 68.868 -0.315 0.000 1.159 57 T HN 0.013 nan 8.240 nan 0.000 0.499 58 E N 0.603 120.004 120.200 -1.332 0.000 2.292 58 E HA 0.489 4.575 4.350 -0.440 0.000 0.272 58 E C -1.708 174.398 176.600 -0.824 0.000 0.881 58 E CA -0.513 55.282 56.400 -1.007 0.000 0.754 58 E CB 2.143 31.066 29.700 -1.294 0.000 1.201 58 E HN 0.738 nan 8.360 nan 0.000 0.425 59 Y N 0.654 120.800 120.300 -0.255 0.000 2.509 59 Y HA 0.296 4.581 4.550 -0.441 0.000 0.341 59 Y C 0.871 176.736 175.900 -0.058 0.000 1.038 59 Y CA -1.007 56.940 58.100 -0.256 0.000 1.089 59 Y CB 1.312 39.685 38.460 -0.146 0.000 1.241 59 Y HN 0.309 nan 8.280 nan 0.000 0.468 60 N N 1.944 120.667 118.700 0.038 0.000 2.475 60 N HA -0.050 4.426 4.740 -0.440 0.000 0.267 60 N C 0.966 176.652 175.510 0.293 0.000 1.169 60 N CA 0.273 53.525 53.050 0.337 0.000 0.947 60 N CB 1.164 39.901 38.487 0.415 0.000 1.061 60 N HN 0.831 nan 8.380 nan 0.000 0.466 61 E N 3.524 123.868 120.200 0.240 0.000 2.136 61 E HA -0.247 3.839 4.350 -0.440 0.000 0.202 61 E C 0.727 177.368 176.600 0.068 0.000 1.019 61 E CA 1.842 58.322 56.400 0.133 0.000 0.819 61 E CB 0.139 29.904 29.700 0.108 0.000 0.739 61 E HN 0.491 nan 8.360 nan 0.000 0.458 62 K N -1.148 119.284 120.400 0.054 0.000 2.362 62 K HA -0.022 4.034 4.320 -0.440 0.000 0.200 62 K C 1.083 177.471 176.600 -0.353 0.000 1.046 62 K CA 0.767 56.959 56.287 -0.159 0.000 0.952 62 K CB -0.154 32.200 32.500 -0.245 0.000 0.753 62 K HN 0.238 nan 8.250 nan 0.000 0.466 63 F N -0.357 119.602 119.950 0.016 0.000 2.682 63 F HA 0.225 4.486 4.527 -0.442 0.000 0.308 63 F C 1.303 177.039 175.800 -0.107 0.000 1.093 63 F CA -0.282 57.708 58.000 -0.017 0.000 1.244 63 F CB 0.317 39.324 39.000 0.012 0.000 1.052 63 F HN -0.183 nan 8.300 nan 0.000 0.573 64 K N 0.310 120.712 120.400 0.004 0.000 2.173 64 K HA -0.194 3.862 4.320 -0.440 0.000 0.207 64 K C 0.428 176.886 176.600 -0.237 0.000 1.046 64 K CA 1.598 57.763 56.287 -0.204 0.000 0.929 64 K CB -0.110 32.321 32.500 -0.116 0.000 0.720 64 K HN 0.229 nan 8.250 nan 0.000 0.453 65 D N -0.635 119.686 120.400 -0.131 0.000 2.462 65 D HA 0.014 4.390 4.640 -0.440 0.000 0.221 65 D C 1.063 177.314 176.300 -0.082 0.000 1.173 65 D CA 0.320 54.250 54.000 -0.117 0.000 0.831 65 D CB 0.877 41.624 40.800 -0.087 0.000 1.001 65 D HN 0.020 nan 8.370 nan 0.000 0.499 66 K N 0.485 120.857 120.400 -0.047 0.000 2.424 66 K HA 0.277 4.333 4.320 -0.440 0.000 0.200 66 K C 0.055 176.655 176.600 -0.001 0.000 1.279 66 K CA 0.257 56.550 56.287 0.011 0.000 0.918 66 K CB 0.830 33.392 32.500 0.102 0.000 1.287 66 K HN -0.050 nan 8.250 nan 0.000 0.502 67 A N 0.043 122.865 122.820 0.003 0.000 2.337 67 A HA 0.726 4.782 4.320 -0.440 0.000 0.331 67 A C -1.055 176.483 177.584 -0.077 0.000 1.137 67 A CA -0.477 51.535 52.037 -0.040 0.000 0.807 67 A CB 1.350 20.351 19.000 0.002 0.000 1.250 67 A HN 0.152 nan 8.150 nan 0.000 0.468 68 T N 2.251 116.781 114.554 -0.040 0.000 2.949 68 T HA 0.472 4.558 4.350 -0.440 0.000 0.300 68 T C -0.754 173.964 174.700 0.030 0.000 0.988 68 T CA -0.188 61.931 62.100 0.033 0.000 0.993 68 T CB 0.504 69.347 68.868 -0.042 0.000 0.984 68 T HN 0.474 nan 8.240 nan 0.000 0.442 69 L N 4.039 125.349 121.223 0.145 0.000 2.275 69 L HA 0.728 4.804 4.340 -0.440 0.000 0.288 69 L C 0.790 177.714 176.870 0.090 0.000 1.046 69 L CA -0.661 54.176 54.840 -0.005 0.000 0.805 69 L CB 1.227 43.228 42.059 -0.096 0.000 1.193 69 L HN 0.764 nan 8.230 nan 0.000 0.426 70 T N -0.097 114.536 114.554 0.131 0.000 2.838 70 T HA 0.923 5.009 4.350 -0.440 0.000 0.292 70 T C -0.713 174.172 174.700 0.308 0.000 1.113 70 T CA -0.848 61.359 62.100 0.178 0.000 1.008 70 T CB 2.434 71.366 68.868 0.106 0.000 1.259 70 T HN 0.714 nan 8.240 nan 0.000 0.520 71 A N 0.292 123.294 122.820 0.303 0.000 2.594 71 A HA 0.682 4.738 4.320 -0.440 0.000 0.295 71 A C -1.748 176.005 177.584 0.282 0.000 1.071 71 A CA -0.683 51.587 52.037 0.387 0.000 0.685 71 A CB 1.884 21.155 19.000 0.451 0.000 1.285 71 A HN 0.827 nan 8.150 nan 0.000 0.405 72 D N 1.925 122.483 120.400 0.264 0.000 2.462 72 D HA 0.289 4.665 4.640 -0.440 0.000 0.249 72 D C 1.489 177.798 176.300 0.016 0.000 1.117 72 D CA 0.464 54.546 54.000 0.137 0.000 0.900 72 D CB 0.986 41.902 40.800 0.193 0.000 1.039 72 D HN 0.590 nan 8.370 nan 0.000 0.516 73 T N -0.171 114.421 114.554 0.064 0.000 2.759 73 T HA -0.239 3.847 4.350 -0.440 0.000 0.269 73 T C 1.853 176.520 174.700 -0.056 0.000 1.042 73 T CA 1.702 63.827 62.100 0.042 0.000 1.140 73 T CB -0.308 68.576 68.868 0.026 0.000 0.864 73 T HN 0.252 nan 8.240 nan 0.000 0.455 74 S N 1.840 117.519 115.700 -0.035 0.000 2.469 74 S HA -0.057 4.149 4.470 -0.440 0.000 0.238 74 S C 1.916 176.468 174.600 -0.081 0.000 0.998 74 S CA 1.019 59.194 58.200 -0.042 0.000 0.957 74 S CB -0.705 62.484 63.200 -0.018 0.000 0.764 74 S HN 0.816 nan 8.310 nan 0.000 0.514 75 S N -0.813 114.811 115.700 -0.127 0.000 2.730 75 S HA 0.405 4.611 4.470 -0.440 0.000 0.244 75 S C 0.375 174.782 174.600 -0.323 0.000 1.022 75 S CA 0.107 58.212 58.200 -0.158 0.000 1.014 75 S CB -0.132 63.020 63.200 -0.080 0.000 0.963 75 S HN 0.404 nan 8.310 nan 0.000 0.540 76 S N 1.203 116.581 115.700 -0.537 0.000 3.559 76 S HA -0.127 4.079 4.470 -0.440 0.000 0.369 76 S C -0.061 173.822 174.600 -1.194 0.000 0.987 76 S CA 1.052 58.559 58.200 -1.155 0.000 1.187 76 S CB -2.036 60.786 63.200 -0.630 0.000 0.914 76 S HN 0.793 nan 8.310 nan 0.000 0.480 77 T N 1.324 115.347 114.554 -0.885 0.000 2.861 77 T HA 0.719 4.805 4.350 -0.440 0.000 0.287 77 T C 0.001 174.533 174.700 -0.281 0.000 1.003 77 T CA 0.046 61.835 62.100 -0.518 0.000 0.977 77 T CB 1.902 70.546 68.868 -0.373 0.000 0.996 77 T HN 0.534 nan 8.240 nan 0.000 0.448 78 A N 2.745 125.500 122.820 -0.107 0.000 2.325 78 A HA 0.859 4.915 4.320 -0.440 0.000 0.333 78 A C -1.555 176.053 177.584 0.041 0.000 1.155 78 A CA -0.591 51.588 52.037 0.237 0.000 0.814 78 A CB 0.638 19.934 19.000 0.492 0.000 1.206 78 A HN 0.793 nan 8.150 nan 0.000 0.482 79 Y N 0.013 120.469 120.300 0.259 0.000 2.536 79 Y HA 0.681 4.966 4.550 -0.441 0.000 0.347 79 Y C -0.007 175.727 175.900 -0.278 0.000 1.000 79 Y CA -0.690 57.437 58.100 0.046 0.000 1.051 79 Y CB 2.407 40.864 38.460 -0.006 0.000 1.259 79 Y HN 0.720 nan 8.280 nan 0.000 0.468 80 M N 3.077 122.410 119.600 -0.445 0.000 2.213 80 M HA 0.398 4.614 4.480 -0.440 0.000 0.286 80 M C -1.655 174.401 176.300 -0.408 0.000 1.008 80 M CA -0.367 54.501 55.300 -0.720 0.000 0.937 80 M CB 1.847 33.514 32.600 -1.554 0.000 1.600 80 M HN 0.837 nan 8.290 nan 0.000 0.450 81 Q N 4.322 123.962 119.800 -0.268 0.000 2.241 81 Q HA 0.874 4.950 4.340 -0.440 0.000 0.262 81 Q C -1.947 173.937 176.000 -0.195 0.000 1.014 81 Q CA -0.763 54.926 55.803 -0.190 0.000 0.885 81 Q CB 1.843 30.511 28.738 -0.118 0.000 1.311 81 Q HN 0.885 nan 8.270 nan 0.000 0.461 82 L N 1.300 122.530 121.223 0.012 0.000 2.703 82 L HA 0.324 4.400 4.340 -0.440 0.000 0.257 82 L C -0.555 176.337 176.870 0.035 0.000 0.923 82 L CA -0.671 54.189 54.840 0.032 0.000 0.936 82 L CB 2.198 44.281 42.059 0.040 0.000 1.482 82 L HN 0.910 nan 8.230 nan 0.000 0.432 83 T N -2.991 111.592 114.554 0.047 0.000 2.768 83 T HA 0.353 4.439 4.350 -0.440 0.000 0.268 83 T C 1.043 175.778 174.700 0.059 0.000 0.969 83 T CA 0.141 62.266 62.100 0.041 0.000 1.008 83 T CB 1.484 70.371 68.868 0.031 0.000 1.371 83 T HN 0.609 nan 8.240 nan 0.000 0.587 84 S N -0.231 115.499 115.700 0.051 0.000 2.461 84 S HA -0.032 4.174 4.470 -0.440 0.000 0.228 84 S C 1.404 176.049 174.600 0.076 0.000 1.005 84 S CA 0.248 58.484 58.200 0.062 0.000 0.942 84 S CB -0.546 62.680 63.200 0.042 0.000 0.776 84 S HN 0.678 nan 8.310 nan 0.000 0.514 85 E N 1.828 122.070 120.200 0.070 0.000 2.409 85 E HA -0.036 4.050 4.350 -0.440 0.000 0.198 85 E C 0.619 177.293 176.600 0.123 0.000 1.024 85 E CA 0.648 57.095 56.400 0.079 0.000 0.861 85 E CB -0.290 29.444 29.700 0.056 0.000 0.788 85 E HN 0.661 nan 8.360 nan 0.000 0.521 86 D N 0.299 120.786 120.400 0.145 0.000 2.360 86 D HA 0.031 4.407 4.640 -0.440 0.000 0.210 86 D C 0.021 176.475 176.300 0.256 0.000 1.047 86 D CA 0.127 54.266 54.000 0.231 0.000 0.854 86 D CB 0.324 41.242 40.800 0.198 0.000 0.936 86 D HN -0.139 nan 8.370 nan 0.000 0.514 87 S N 0.781 116.585 115.700 0.173 0.000 2.481 87 S HA 0.470 4.676 4.470 -0.440 0.000 0.282 87 S C 0.252 174.914 174.600 0.103 0.000 1.243 87 S CA -0.247 58.049 58.200 0.160 0.000 1.078 87 S CB 0.894 64.176 63.200 0.137 0.000 0.916 87 S HN 0.353 nan 8.310 nan 0.000 0.495 88 A N 3.466 126.326 122.820 0.066 0.000 2.438 88 A HA 0.652 4.708 4.320 -0.440 0.000 0.301 88 A C -1.502 175.950 177.584 -0.220 0.000 1.101 88 A CA -0.664 51.289 52.037 -0.140 0.000 0.621 88 A CB 0.651 19.437 19.000 -0.357 0.000 1.350 88 A HN 0.507 nan 8.150 nan 0.000 0.496 89 V N 0.677 120.379 119.914 -0.353 0.000 2.435 89 V HA 0.535 4.391 4.120 -0.440 0.000 0.290 89 V C -1.399 174.312 176.094 -0.638 0.000 1.030 89 V CA -0.139 61.928 62.300 -0.387 0.000 0.881 89 V CB 0.934 32.519 31.823 -0.397 0.000 0.983 89 V HN 0.652 nan 8.190 nan 0.000 0.445 90 Y N 4.446 124.586 120.300 -0.267 0.000 2.328 90 Y HA 0.655 4.939 4.550 -0.444 0.000 0.336 90 Y C -0.297 175.521 175.900 -0.137 0.000 0.960 90 Y CA -0.571 57.479 58.100 -0.083 0.000 1.134 90 Y CB 1.451 39.970 38.460 0.098 0.000 1.166 90 Y HN 0.501 nan 8.280 nan 0.000 0.464 91 F N 2.173 122.350 119.950 0.379 0.000 2.470 91 F HA 0.646 4.912 4.527 -0.436 0.000 0.329 91 F C 0.082 175.910 175.800 0.047 0.000 1.072 91 F CA -1.253 56.914 58.000 0.278 0.000 0.989 91 F CB 1.155 40.426 39.000 0.452 0.000 1.193 91 F HN 0.473 nan 8.300 nan 0.000 0.481 92 c N 0.882 119.434 118.600 -0.081 0.000 2.411 92 c HA 1.003 5.309 4.570 -0.440 0.000 0.330 92 c C -0.349 173.475 174.090 -0.445 0.000 1.224 92 c CA -0.864 55.043 56.329 -0.704 0.000 1.770 92 c CB 0.354 42.100 42.510 -1.273 0.000 2.297 92 c HN 1.098 nan 8.230 nan 0.000 0.507 93 A N 2.729 125.176 122.820 -0.621 0.000 2.515 93 A HA 0.832 4.888 4.320 -0.440 0.000 0.298 93 A C -0.708 176.526 177.584 -0.584 0.000 1.059 93 A CA -0.628 50.950 52.037 -0.764 0.000 0.698 93 A CB 1.193 19.305 19.000 -1.480 0.000 1.289 93 A HN 1.048 nan 8.150 nan 0.000 0.404 94 R N 1.163 121.407 120.500 -0.426 0.000 2.404 94 R HA 0.294 4.370 4.340 -0.440 0.000 0.291 94 R C -1.338 174.887 176.300 -0.125 0.000 1.025 94 R CA -0.427 55.524 56.100 -0.249 0.000 0.991 94 R CB 0.650 30.746 30.300 -0.341 0.000 1.053 94 R HN 0.714 nan 8.270 nan 0.000 0.479 95 W N 5.187 126.397 121.300 -0.149 0.000 2.367 95 W HA 0.363 4.759 4.660 -0.439 0.000 0.329 95 W C -0.100 176.383 176.519 -0.060 0.000 1.066 95 W CA -0.927 56.395 57.345 -0.039 0.000 1.435 95 W CB 0.530 30.066 29.460 0.128 0.000 1.296 95 W HN 0.797 nan 8.180 nan 0.000 0.401 96 G N 5.849 114.656 108.800 0.011 0.000 2.588 96 G HA2 0.167 3.863 3.960 -0.440 0.000 0.278 96 G HA3 0.167 3.863 3.960 -0.440 0.000 0.278 96 G C -1.655 172.979 174.900 -0.443 0.000 1.307 96 G CA -0.852 44.144 45.100 -0.173 0.000 1.016 96 G HN 0.264 nan 8.290 nan 0.000 0.503 97 P HA -0.167 nan 4.420 nan 0.000 0.218 97 P C 1.027 177.807 177.300 -0.867 0.000 1.154 97 P CA 1.270 64.038 63.100 -0.554 0.000 0.872 97 P CB 0.067 31.593 31.700 -0.291 0.000 0.790 98 H N -3.726 115.107 119.070 -0.395 0.000 2.537 98 H HA 0.102 4.394 4.556 -0.440 0.000 0.295 98 H C -0.318 174.975 175.328 -0.059 0.000 1.054 98 H CA -0.191 55.742 56.048 -0.192 0.000 1.156 98 H CB -0.866 28.873 29.762 -0.039 0.000 1.468 98 H HN 0.186 nan 8.280 nan 0.000 0.551 99 W N 0.498 121.709 121.300 -0.147 0.000 4.599 99 W HA -0.219 4.177 4.660 -0.441 0.000 0.437 99 W C -1.178 175.499 176.519 0.264 0.000 1.771 99 W CA -0.247 56.934 57.345 -0.273 0.000 0.758 99 W CB -2.566 26.699 29.460 -0.324 0.000 2.910 99 W HN 0.106 nan 8.180 nan 0.000 0.944 100 F N 3.358 123.418 119.950 0.184 0.000 2.309 100 F HA 0.169 4.431 4.527 -0.441 0.000 0.366 100 F C 1.603 177.467 175.800 0.105 0.000 1.104 100 F CA -1.502 56.490 58.000 -0.014 0.000 1.179 100 F CB 0.224 39.044 39.000 -0.300 0.000 1.437 100 F HN 0.230 nan 8.300 nan 0.000 0.528 101 D N 0.596 121.110 120.400 0.190 0.000 2.213 101 D HA -0.022 4.354 4.640 -0.440 0.000 0.205 101 D C 0.191 176.570 176.300 0.132 0.000 0.961 101 D CA 0.828 54.917 54.000 0.148 0.000 0.853 101 D CB 0.310 41.132 40.800 0.035 0.000 0.967 101 D HN 0.144 nan 8.370 nan 0.000 0.496 102 V N 0.745 120.659 119.914 -0.000 0.000 2.444 102 V HA 0.360 4.216 4.120 -0.440 0.000 0.294 102 V C -1.216 174.876 176.094 -0.003 0.000 1.022 102 V CA -0.950 61.366 62.300 0.027 0.000 0.850 102 V CB 1.506 33.260 31.823 -0.116 0.000 0.992 102 V HN 0.040 nan 8.190 nan 0.000 0.426 103 W N 2.181 123.466 121.300 -0.024 0.000 2.606 103 W HA 0.742 5.137 4.660 -0.442 0.000 0.332 103 W C 0.756 177.289 176.519 0.024 0.000 1.052 103 W CA -0.431 56.910 57.345 -0.007 0.000 1.223 103 W CB 1.627 31.063 29.460 -0.040 0.000 1.383 103 W HN 0.767 nan 8.180 nan 0.000 0.524 104 G N 1.494 110.453 108.800 0.266 0.000 2.599 104 G HA2 0.177 3.873 3.960 -0.440 0.000 0.264 104 G HA3 0.177 3.873 3.960 -0.440 0.000 0.264 104 G C 0.677 175.782 174.900 0.341 0.000 1.200 104 G CA -0.442 44.784 45.100 0.211 0.000 0.896 104 G HN 0.538 nan 8.290 nan 0.000 0.536 105 Q N -0.141 119.806 119.800 0.246 0.000 2.436 105 Q HA 0.190 4.266 4.340 -0.440 0.000 0.209 105 Q C 0.954 177.147 176.000 0.321 0.000 0.965 105 Q CA 0.837 56.794 55.803 0.257 0.000 0.910 105 Q CB -0.367 28.457 28.738 0.144 0.000 0.980 105 Q HN 1.726 nan 8.270 nan 0.000 0.491 106 G N 0.280 109.234 108.800 0.256 0.000 2.712 106 G HA2 -0.112 3.584 3.960 -0.440 0.000 0.686 106 G HA3 -0.112 3.584 3.960 -0.440 0.000 0.686 106 G C -0.959 173.912 174.900 -0.048 0.000 1.181 106 G CA -0.338 44.709 45.100 -0.088 0.000 0.762 106 G HN 0.138 nan 8.290 nan 0.000 0.641 107 T N 2.035 116.560 114.554 -0.048 0.000 2.809 107 T HA 0.632 4.718 4.350 -0.440 0.000 0.284 107 T C 0.379 175.111 174.700 0.054 0.000 0.992 107 T CA -0.148 61.981 62.100 0.049 0.000 0.957 107 T CB 1.488 70.435 68.868 0.132 0.000 0.942 107 T HN 0.754 nan 8.240 nan 0.000 0.439 108 T N 3.307 117.881 114.554 0.033 0.000 2.761 108 T HA 0.380 4.466 4.350 -0.440 0.000 0.296 108 T C 0.041 174.802 174.700 0.102 0.000 0.934 108 T CA -0.313 61.813 62.100 0.043 0.000 1.091 108 T CB 0.399 69.275 68.868 0.012 0.000 0.896 108 T HN 0.304 nan 8.240 nan 0.000 0.515 109 V N 4.767 124.782 119.914 0.168 0.000 2.378 109 V HA 0.347 4.202 4.120 -0.440 0.000 0.288 109 V C 0.267 176.463 176.094 0.170 0.000 1.016 109 V CA -0.719 61.693 62.300 0.186 0.000 0.840 109 V CB 1.671 33.660 31.823 0.276 0.000 0.994 109 V HN 0.932 nan 8.190 nan 0.000 0.431 110 T N 4.671 119.316 114.554 0.152 0.000 2.770 110 T HA 0.358 4.444 4.350 -0.440 0.000 0.297 110 T C -0.072 174.745 174.700 0.195 0.000 0.997 110 T CA -0.311 61.901 62.100 0.187 0.000 0.949 110 T CB 1.252 70.248 68.868 0.214 0.000 0.941 110 T HN 0.302 nan 8.240 nan 0.000 0.457 111 V N 4.047 124.062 119.914 0.169 0.000 2.356 111 V HA 0.533 4.389 4.120 -0.440 0.000 0.258 111 V C 0.419 176.586 176.094 0.123 0.000 1.065 111 V CA -0.068 62.310 62.300 0.130 0.000 0.935 111 V CB 0.315 32.200 31.823 0.103 0.000 1.061 111 V HN 0.915 nan 8.190 nan 0.000 0.484 112 S N 3.186 118.962 115.700 0.126 0.000 2.579 112 S HA 0.483 4.689 4.470 -0.440 0.000 0.272 112 S C 0.575 175.162 174.600 -0.021 0.000 1.141 112 S CA -0.184 58.045 58.200 0.049 0.000 0.843 112 S CB 2.390 65.652 63.200 0.103 0.000 1.122 112 S HN 0.516 nan 8.310 nan 0.000 0.468 113 S N 1.249 116.876 115.700 -0.122 0.000 2.524 113 S HA 0.421 4.627 4.470 -0.440 0.000 0.215 113 S C 0.823 175.296 174.600 -0.211 0.000 0.986 113 S CA 0.152 58.281 58.200 -0.117 0.000 0.911 113 S CB 0.135 63.276 63.200 -0.097 0.000 0.805 113 S HN 0.977 nan 8.310 nan 0.000 0.501 114 A N 2.869 125.414 122.820 -0.457 0.000 2.429 114 A HA 0.396 4.452 4.320 -0.440 0.000 0.242 114 A C 0.471 177.812 177.584 -0.405 0.000 1.088 114 A CA -0.189 51.445 52.037 -0.673 0.000 0.784 114 A CB 0.171 18.276 19.000 -1.492 0.000 1.038 114 A HN 0.500 nan 8.150 nan 0.000 0.501 115 K N -0.089 120.204 120.400 -0.178 0.000 2.295 115 K HA 0.554 4.610 4.320 -0.440 0.000 0.239 115 K C -0.852 175.927 176.600 0.299 0.000 0.991 115 K CA -0.557 55.784 56.287 0.089 0.000 0.845 115 K CB 0.993 33.522 32.500 0.048 0.000 1.197 115 K HN 0.397 nan 8.250 nan 0.000 0.441 116 T N 2.318 117.071 114.554 0.332 0.000 2.792 116 T HA 0.059 4.145 4.350 -0.440 0.000 0.286 116 T C -0.604 174.270 174.700 0.290 0.000 0.970 116 T CA 0.318 62.635 62.100 0.361 0.000 1.187 116 T CB -0.129 68.875 68.868 0.227 0.000 0.915 116 T HN 0.519 nan 8.240 nan 0.000 0.529 117 T N 7.127 121.887 114.554 0.344 0.000 2.848 117 T HA 0.473 4.559 4.350 -0.440 0.000 0.285 117 T C -2.476 172.322 174.700 0.162 0.000 0.995 117 T CA -1.415 60.812 62.100 0.211 0.000 0.970 117 T CB 1.960 70.923 68.868 0.158 0.000 0.976 117 T HN 0.295 nan 8.240 nan 0.000 0.441 118 P HA 0.332 nan 4.420 nan 0.000 0.276 118 P C -2.710 174.566 177.300 -0.041 0.000 1.244 118 P CA -1.736 61.386 63.100 0.036 0.000 0.801 118 P CB 0.091 31.836 31.700 0.075 0.000 1.006 119 P HA 0.159 nan 4.420 nan 0.000 0.278 119 P C -0.651 176.584 177.300 -0.108 0.000 1.258 119 P CA -0.305 62.764 63.100 -0.052 0.000 0.811 119 P CB 0.672 32.316 31.700 -0.092 0.000 1.063 120 S N 0.108 115.703 115.700 -0.176 0.000 2.433 120 S HA 0.348 4.554 4.470 -0.440 0.000 0.310 120 S C -0.068 174.175 174.600 -0.594 0.000 1.097 120 S CA -0.622 57.346 58.200 -0.387 0.000 1.103 120 S CB 0.659 63.586 63.200 -0.455 0.000 0.992 120 S HN 0.182 nan 8.310 nan 0.000 0.469 121 V N 4.846 124.477 119.914 -0.471 0.000 2.383 121 V HA 0.401 4.257 4.120 -0.440 0.000 0.275 121 V C -1.197 174.711 176.094 -0.309 0.000 1.036 121 V CA -0.550 61.547 62.300 -0.337 0.000 0.889 121 V CB 0.012 31.729 31.823 -0.176 0.000 0.985 121 V HN 0.744 nan 8.190 nan 0.000 0.459 122 Y N 6.098 126.417 120.300 0.031 0.000 2.364 122 Y HA 0.539 4.825 4.550 -0.440 0.000 0.340 122 Y C -2.188 173.744 175.900 0.055 0.000 0.975 122 Y CA -3.406 54.718 58.100 0.041 0.000 1.089 122 Y CB 1.911 40.398 38.460 0.045 0.000 1.192 122 Y HN 0.422 nan 8.280 nan 0.000 0.454 123 P HA 0.242 nan 4.420 nan 0.000 0.280 123 P C -0.926 176.469 177.300 0.157 0.000 1.244 123 P CA -0.119 63.088 63.100 0.178 0.000 0.784 123 P CB 1.421 33.220 31.700 0.164 0.000 0.913 124 L N 2.881 124.189 121.223 0.142 0.000 2.313 124 L HA 0.575 4.651 4.340 -0.440 0.000 0.273 124 L C 0.535 177.418 176.870 0.021 0.000 1.028 124 L CA -0.645 54.247 54.840 0.087 0.000 0.871 124 L CB 1.110 43.223 42.059 0.090 0.000 1.242 124 L HN 0.376 nan 8.230 nan 0.000 0.434 125 A N 4.064 126.906 122.820 0.036 0.000 2.325 125 A HA 0.896 4.952 4.320 -0.440 0.000 0.333 125 A C -2.115 175.491 177.584 0.037 0.000 1.155 125 A CA -1.262 50.782 52.037 0.012 0.000 0.814 125 A CB 0.466 19.572 19.000 0.176 0.000 1.206 125 A HN 0.488 nan 8.150 nan 0.000 0.482 129 S N 0.114 115.833 115.700 0.032 0.000 2.475 129 S HA 0.368 4.574 4.470 -0.440 0.000 0.224 129 S C 0.531 175.148 174.600 0.028 0.000 1.042 129 S CA 0.398 58.614 58.200 0.027 0.000 0.935 129 S CB 0.752 63.963 63.200 0.018 0.000 0.801 129 S HN 0.124 nan 8.310 nan 0.000 0.509 130 M N 1.425 121.040 119.600 0.024 0.000 2.393 130 M HA 0.485 4.701 4.480 -0.440 0.000 0.299 130 M C -1.403 174.906 176.300 0.015 0.000 1.103 130 M CA -0.398 54.910 55.300 0.013 0.000 0.910 130 M CB 2.255 34.853 32.600 -0.004 0.000 1.659 130 M HN -0.083 nan 8.290 nan 0.000 0.445 131 V N 3.349 123.265 119.914 0.003 0.000 2.443 131 V HA 0.506 4.362 4.120 -0.440 0.000 0.293 131 V C -0.036 175.977 176.094 -0.134 0.000 1.021 131 V CA 0.033 62.323 62.300 -0.017 0.000 0.848 131 V CB 1.865 33.739 31.823 0.086 0.000 0.998 131 V HN 1.003 nan 8.190 nan 0.000 0.424 132 T N 7.380 121.851 114.554 -0.137 0.000 2.753 132 T HA 0.676 4.762 4.350 -0.440 0.000 0.309 132 T C -0.464 174.042 174.700 -0.322 0.000 1.043 132 T CA -0.221 61.762 62.100 -0.195 0.000 0.964 132 T CB 0.395 69.199 68.868 -0.107 0.000 1.206 132 T HN 0.699 nan 8.240 nan 0.000 0.528 133 L N -1.027 120.005 121.223 -0.319 0.000 2.781 133 L HA 0.503 4.579 4.340 -0.440 0.000 0.256 133 L C 0.227 177.003 176.870 -0.157 0.000 0.930 133 L CA -1.036 53.610 54.840 -0.324 0.000 0.967 133 L CB 1.458 43.191 42.059 -0.542 0.000 1.551 133 L HN 0.841 nan 8.230 nan 0.000 0.445 134 G N -0.314 108.523 108.800 0.061 0.000 3.414 134 G HA2 0.658 4.354 3.960 -0.440 0.000 0.189 134 G HA3 0.658 4.354 3.960 -0.440 0.000 0.189 134 G C -1.078 174.162 174.900 0.565 0.000 1.329 134 G CA -0.361 44.892 45.100 0.254 0.000 0.851 134 G HN 0.683 nan 8.290 nan 0.000 0.671 135 c N -1.172 117.671 118.600 0.404 0.000 3.259 135 c HA 0.458 4.764 4.570 -0.440 0.000 0.451 135 c C -1.898 172.314 174.090 0.203 0.000 0.923 135 c CA -0.910 55.583 56.329 0.273 0.000 1.168 135 c CB 0.184 42.795 42.510 0.169 0.000 1.590 135 c HN 0.813 nan 8.230 nan 0.000 0.644 136 L N 6.954 128.282 121.223 0.174 0.000 2.298 136 L HA 0.791 4.867 4.340 -0.440 0.000 0.284 136 L C -0.637 176.297 176.870 0.107 0.000 1.013 136 L CA 0.001 54.947 54.840 0.177 0.000 0.824 136 L CB 1.570 43.775 42.059 0.242 0.000 1.221 136 L HN 0.522 nan 8.230 nan 0.000 0.418 137 V N 5.680 125.660 119.914 0.110 0.000 2.288 137 V HA 0.404 4.260 4.120 -0.440 0.000 0.266 137 V C 0.118 176.328 176.094 0.193 0.000 1.048 137 V CA -0.573 61.778 62.300 0.084 0.000 0.842 137 V CB 0.576 32.445 31.823 0.076 0.000 1.064 137 V HN 0.743 nan 8.190 nan 0.000 0.472 138 K N 3.263 123.715 120.400 0.088 0.000 2.207 138 K HA 0.635 4.691 4.320 -0.440 0.000 0.255 138 K C 0.726 177.370 176.600 0.074 0.000 0.941 138 K CA 0.111 56.462 56.287 0.108 0.000 0.825 138 K CB 1.589 34.187 32.500 0.164 0.000 1.119 138 K HN 0.862 nan 8.250 nan 0.000 0.430 139 G N 3.439 112.252 108.800 0.022 0.000 2.324 139 G HA2 -0.269 3.427 3.960 -0.440 0.000 0.292 139 G HA3 -0.269 3.427 3.960 -0.440 0.000 0.292 139 G C -0.793 174.130 174.900 0.038 0.000 1.079 139 G CA 0.926 46.021 45.100 -0.008 0.000 1.026 139 G HN 0.641 nan 8.290 nan 0.000 0.506 140 Y N -1.974 118.349 120.300 0.037 0.000 2.587 140 Y HA 0.899 5.222 4.550 -0.379 0.000 0.337 140 Y C -0.485 175.562 175.900 0.245 0.000 1.065 140 Y CA -3.335 54.741 58.100 -0.040 0.000 1.126 140 Y CB 1.542 39.806 38.460 -0.326 0.000 1.279 140 Y HN 0.516 nan 8.280 nan 0.000 0.489 141 F N 2.755 122.878 119.950 0.288 0.000 2.669 141 F HA 0.549 4.997 4.527 -0.131 0.000 0.315 141 F C -3.056 173.038 175.800 0.490 0.000 1.109 141 F CA -1.774 56.468 58.000 0.402 0.000 1.028 141 F CB 2.139 41.257 39.000 0.197 0.000 1.287 141 F HN 0.478 nan 8.300 nan 0.000 0.452 142 P HA 0.251 nan 4.420 nan 0.000 0.321 142 P C -0.959 176.311 177.300 -0.049 0.000 1.304 142 P CA -0.251 62.354 63.100 -0.825 0.000 0.759 142 P CB 1.178 32.292 31.700 -0.977 0.000 1.385 143 E N 0.252 120.305 120.200 -0.246 0.000 2.390 143 E HA 0.242 4.328 4.350 -0.440 0.000 0.261 143 E C -1.674 174.862 176.600 -0.107 0.000 1.076 143 E CA -0.727 55.577 56.400 -0.160 0.000 0.905 143 E CB -0.061 29.422 29.700 -0.360 0.000 0.984 143 E HN 0.455 nan 8.360 nan 0.000 0.427 144 P HA 0.417 nan 4.420 nan 0.000 0.310 144 P C -1.033 176.206 177.300 -0.103 0.000 1.278 144 P CA -0.565 62.492 63.100 -0.072 0.000 0.892 144 P CB 1.436 33.087 31.700 -0.083 0.000 1.352 145 V N -4.602 115.192 119.914 -0.200 0.000 3.113 145 V HA 0.814 4.670 4.120 -0.440 0.000 0.316 145 V C -0.518 175.483 176.094 -0.154 0.000 1.125 145 V CA -0.596 61.560 62.300 -0.239 0.000 1.026 145 V CB 1.379 32.895 31.823 -0.513 0.000 1.080 145 V HN 0.519 nan 8.190 nan 0.000 0.444 146 T N 1.691 116.164 114.554 -0.136 0.000 2.815 146 T HA 0.639 4.725 4.350 -0.440 0.000 0.289 146 T C -0.687 173.940 174.700 -0.122 0.000 1.000 146 T CA -0.248 61.789 62.100 -0.105 0.000 0.958 146 T CB 1.281 70.097 68.868 -0.087 0.000 0.944 146 T HN 0.704 nan 8.240 nan 0.000 0.442 147 V N 4.633 124.482 119.914 -0.108 0.000 2.459 147 V HA 0.757 4.613 4.120 -0.440 0.000 0.295 147 V C 0.464 176.471 176.094 -0.145 0.000 1.029 147 V CA -0.691 61.516 62.300 -0.156 0.000 0.874 147 V CB 1.676 33.431 31.823 -0.113 0.000 0.985 147 V HN 1.072 nan 8.190 nan 0.000 0.438 148 T N 0.257 114.665 114.554 -0.243 0.000 2.901 148 T HA 0.712 4.798 4.350 -0.440 0.000 0.293 148 T C -1.456 173.037 174.700 -0.346 0.000 1.084 148 T CA -0.769 61.238 62.100 -0.155 0.000 1.008 148 T CB 1.842 70.660 68.868 -0.083 0.000 1.170 148 T HN 0.450 nan 8.240 nan 0.000 0.509 149 W N 0.934 122.221 121.300 -0.021 0.000 2.600 149 W HA 0.562 4.959 4.660 -0.439 0.000 0.325 149 W C -0.043 176.471 176.519 -0.007 0.000 1.034 149 W CA -0.313 57.023 57.345 -0.015 0.000 1.226 149 W CB 1.068 30.514 29.460 -0.023 0.000 1.379 149 W HN 0.833 nan 8.180 nan 0.000 0.466 150 N N 2.044 120.853 118.700 0.182 0.000 2.725 150 N HA -0.237 4.239 4.740 -0.440 0.000 0.251 150 N C 0.213 175.764 175.510 0.068 0.000 1.031 150 N CA 1.645 54.770 53.050 0.124 0.000 0.720 150 N CB -1.552 37.027 38.487 0.152 0.000 0.930 150 N HN 0.505 nan 8.380 nan 0.000 0.543 151 S N -2.759 112.954 115.700 0.022 0.000 3.587 151 S HA -0.158 4.048 4.470 -0.440 0.000 0.337 151 S C 1.391 176.001 174.600 0.016 0.000 1.119 151 S CA 1.804 60.006 58.200 0.003 0.000 0.976 151 S CB -1.526 61.677 63.200 0.005 0.000 0.922 151 S HN 1.630 nan 8.310 nan 0.000 0.503 152 G N -0.937 107.886 108.800 0.039 0.000 2.213 152 G HA2 -0.331 3.365 3.960 -0.440 0.000 0.236 152 G HA3 -0.331 3.365 3.960 -0.440 0.000 0.236 152 G C 0.918 175.848 174.900 0.051 0.000 0.991 152 G CA 0.728 45.852 45.100 0.042 0.000 0.629 152 G HN 0.770 nan 8.290 nan 0.000 0.517 153 S N -0.143 115.592 115.700 0.058 0.000 2.359 153 S HA 0.073 4.279 4.470 -0.440 0.000 0.224 153 S C 1.228 175.863 174.600 0.058 0.000 1.035 153 S CA 0.837 59.068 58.200 0.052 0.000 1.018 153 S CB -0.122 63.112 63.200 0.057 0.000 0.876 153 S HN 0.466 nan 8.310 nan 0.000 0.448 154 L N 1.712 122.992 121.223 0.094 0.000 2.325 154 L HA 0.210 4.286 4.340 -0.440 0.000 0.284 154 L C 1.063 177.975 176.870 0.071 0.000 1.089 154 L CA -0.208 54.677 54.840 0.076 0.000 0.836 154 L CB 1.121 43.245 42.059 0.107 0.000 1.184 154 L HN 0.179 nan 8.230 nan 0.000 0.444 155 S N 1.122 116.831 115.700 0.016 0.000 2.830 155 S HA 0.041 4.247 4.470 -0.440 0.000 0.249 155 S C 0.831 175.399 174.600 -0.054 0.000 1.084 155 S CA -0.080 58.119 58.200 -0.002 0.000 0.852 155 S CB 0.474 63.672 63.200 -0.004 0.000 0.802 155 S HN 0.524 nan 8.310 nan 0.000 0.481 156 S N 0.621 116.286 115.700 -0.059 0.000 2.505 156 S HA 0.490 4.696 4.470 -0.440 0.000 0.276 156 S C 0.810 175.337 174.600 -0.121 0.000 1.274 156 S CA 0.748 58.898 58.200 -0.084 0.000 1.053 156 S CB 0.187 63.353 63.200 -0.057 0.000 0.919 156 S HN 1.349 nan 8.310 nan 0.000 0.490 157 G N 3.013 111.710 108.800 -0.172 0.000 2.130 157 G HA2 -0.174 3.522 3.960 -0.440 0.000 0.216 157 G HA3 -0.174 3.522 3.960 -0.440 0.000 0.216 157 G C -0.197 174.535 174.900 -0.280 0.000 0.999 157 G CA -0.036 44.945 45.100 -0.199 0.000 0.686 157 G HN 0.913 nan 8.290 nan 0.000 0.515 158 V N 1.707 121.424 119.914 -0.329 0.000 2.483 158 V HA 0.680 4.536 4.120 -0.440 0.000 0.295 158 V C -0.154 175.678 176.094 -0.436 0.000 1.035 158 V CA -0.869 61.255 62.300 -0.293 0.000 0.896 158 V CB 1.799 33.554 31.823 -0.113 0.000 0.986 158 V HN 0.353 nan 8.190 nan 0.000 0.447 159 H N 2.035 121.025 119.070 -0.133 0.000 2.970 159 H HA 0.370 4.661 4.556 -0.441 0.000 0.315 159 H C -0.728 174.377 175.328 -0.372 0.000 0.992 159 H CA -0.347 55.505 56.048 -0.325 0.000 1.363 159 H CB 1.984 31.507 29.762 -0.399 0.000 1.532 159 H HN 0.538 nan 8.280 nan 0.000 0.514 160 T N 5.266 119.684 114.554 -0.225 0.000 2.770 160 T HA 0.299 4.385 4.350 -0.440 0.000 0.297 160 T C 0.279 174.863 174.700 -0.192 0.000 0.997 160 T CA -0.487 61.567 62.100 -0.077 0.000 0.949 160 T CB -0.038 68.848 68.868 0.031 0.000 0.941 160 T HN 0.175 nan 8.240 nan 0.000 0.457 161 F N 3.514 123.535 119.950 0.119 0.000 2.389 161 F HA 0.389 4.650 4.527 -0.444 0.000 0.337 161 F C -1.689 174.165 175.800 0.090 0.000 1.112 161 F CA -2.546 55.511 58.000 0.095 0.000 1.192 161 F CB -0.085 38.965 39.000 0.083 0.000 1.185 161 F HN 0.313 nan 8.300 nan 0.000 0.552 162 P HA 0.089 nan 4.420 nan 0.000 0.265 162 P C -0.778 176.640 177.300 0.196 0.000 1.193 162 P CA -0.087 63.115 63.100 0.170 0.000 0.765 162 P CB 0.439 32.224 31.700 0.143 0.000 0.823 163 A N 2.971 125.898 122.820 0.179 0.000 2.425 163 A HA 0.451 4.507 4.320 -0.440 0.000 0.242 163 A C 0.286 178.003 177.584 0.222 0.000 1.077 163 A CA -0.102 52.067 52.037 0.221 0.000 0.781 163 A CB -0.102 19.035 19.000 0.227 0.000 1.020 163 A HN 0.463 nan 8.150 nan 0.000 0.494 164 V N -0.310 119.731 119.914 0.211 0.000 3.046 164 V HA 0.772 4.628 4.120 -0.440 0.000 0.316 164 V C -0.480 175.692 176.094 0.130 0.000 1.104 164 V CA -1.143 61.254 62.300 0.161 0.000 1.006 164 V CB 1.525 33.401 31.823 0.089 0.000 1.058 164 V HN 0.784 nan 8.190 nan 0.000 0.440 165 L N 2.293 123.536 121.223 0.034 0.000 2.264 165 L HA 0.580 4.656 4.340 -0.440 0.000 0.289 165 L C -0.128 176.679 176.870 -0.105 0.000 1.044 165 L CA 0.453 55.212 54.840 -0.136 0.000 0.807 165 L CB 0.890 42.862 42.059 -0.145 0.000 1.192 165 L HN 0.984 nan 8.230 nan 0.000 0.425 166 Q N 2.975 122.691 119.800 -0.140 0.000 2.294 166 Q HA 0.371 4.447 4.340 -0.440 0.000 0.264 166 Q C -0.384 175.548 176.000 -0.113 0.000 0.992 166 Q CA -0.300 55.449 55.803 -0.090 0.000 0.747 166 Q CB 1.168 29.877 28.738 -0.050 0.000 1.262 166 Q HN 0.738 nan 8.270 nan 0.000 0.452 167 S N 3.964 119.604 115.700 -0.099 0.000 3.749 167 S HA -0.154 4.052 4.470 -0.440 0.000 0.348 167 S C -0.126 174.383 174.600 -0.151 0.000 1.045 167 S CA 0.990 59.129 58.200 -0.101 0.000 1.051 167 S CB -1.111 62.044 63.200 -0.076 0.000 0.898 167 S HN 1.064 nan 8.310 nan 0.000 0.472 168 D N -1.427 118.861 120.400 -0.187 0.000 3.059 168 D HA -0.204 4.171 4.640 -0.440 0.000 0.213 168 D C 0.078 176.160 176.300 -0.363 0.000 1.144 168 D CA 1.726 55.570 54.000 -0.260 0.000 0.975 168 D CB -0.816 39.845 40.800 -0.232 0.000 1.125 168 D HN 0.574 nan 8.370 nan 0.000 0.412 169 L N -0.909 120.118 121.223 -0.326 0.000 2.279 169 L HA 0.503 4.579 4.340 -0.440 0.000 0.262 169 L C -0.009 176.578 176.870 -0.472 0.000 1.019 169 L CA -1.046 53.603 54.840 -0.319 0.000 0.823 169 L CB 1.224 43.185 42.059 -0.164 0.000 1.358 169 L HN -0.210 nan 8.230 nan 0.000 0.432 170 Y N -0.687 119.402 120.300 -0.352 0.000 2.352 170 Y HA 0.467 4.804 4.550 -0.355 0.000 0.326 170 Y C 0.100 175.655 175.900 -0.574 0.000 1.166 170 Y CA -0.394 57.365 58.100 -0.569 0.000 1.182 170 Y CB 1.992 39.863 38.460 -0.982 0.000 1.216 170 Y HN 0.336 nan 8.280 nan 0.000 0.474 171 T N 4.647 119.166 114.554 -0.057 0.000 2.886 171 T HA 0.614 4.700 4.350 -0.440 0.000 0.292 171 T C -1.397 173.419 174.700 0.193 0.000 1.012 171 T CA -0.703 61.442 62.100 0.074 0.000 0.982 171 T CB 1.184 70.087 68.868 0.060 0.000 1.018 171 T HN 0.583 nan 8.240 nan 0.000 0.451 172 L N 2.133 123.522 121.223 0.277 0.000 2.415 172 L HA 0.912 4.988 4.340 -0.440 0.000 0.256 172 L C -1.096 175.914 176.870 0.233 0.000 1.010 172 L CA -0.531 54.474 54.840 0.275 0.000 0.826 172 L CB 2.154 44.417 42.059 0.340 0.000 1.405 172 L HN 0.823 nan 8.230 nan 0.000 0.410 173 S N 1.058 116.917 115.700 0.266 0.000 2.618 173 S HA 0.807 5.013 4.470 -0.440 0.000 0.277 173 S C -1.037 173.822 174.600 0.431 0.000 1.138 173 S CA -0.647 57.719 58.200 0.276 0.000 0.844 173 S CB 1.777 65.082 63.200 0.174 0.000 1.127 173 S HN 0.767 nan 8.310 nan 0.000 0.474 174 S N 0.574 116.527 115.700 0.421 0.000 2.540 174 S HA 0.780 4.986 4.470 -0.440 0.000 0.275 174 S C -1.002 173.883 174.600 0.475 0.000 1.123 174 S CA -0.367 58.124 58.200 0.485 0.000 0.907 174 S CB 1.374 64.863 63.200 0.481 0.000 1.081 174 S HN 1.498 nan 8.310 nan 0.000 0.476 175 S N 2.438 118.352 115.700 0.356 0.000 2.532 175 S HA 0.859 5.065 4.470 -0.440 0.000 0.301 175 S C -0.931 173.541 174.600 -0.213 0.000 1.083 175 S CA -0.721 57.546 58.200 0.112 0.000 1.025 175 S CB 1.580 64.905 63.200 0.210 0.000 1.056 175 S HN 1.030 nan 8.310 nan 0.000 0.494 176 V N 1.909 121.487 119.914 -0.561 0.000 2.709 176 V HA 0.737 4.593 4.120 -0.440 0.000 0.308 176 V C -1.077 174.738 176.094 -0.465 0.000 1.062 176 V CA -0.157 61.698 62.300 -0.741 0.000 0.901 176 V CB 2.277 33.179 31.823 -1.534 0.000 1.003 176 V HN 1.141 nan 8.190 nan 0.000 0.425 177 T N 6.234 120.607 114.554 -0.302 0.000 2.792 177 T HA 0.707 4.793 4.350 -0.440 0.000 0.280 177 T C -0.493 174.111 174.700 -0.159 0.000 0.990 177 T CA -0.339 61.645 62.100 -0.192 0.000 0.960 177 T CB 1.285 70.094 68.868 -0.099 0.000 0.939 177 T HN 1.102 nan 8.240 nan 0.000 0.439 178 V N 1.214 121.053 119.914 -0.125 0.000 3.102 178 V HA 0.822 4.678 4.120 -0.440 0.000 0.312 178 V C -3.171 172.921 176.094 -0.003 0.000 1.135 178 V CA -3.457 58.808 62.300 -0.058 0.000 1.022 178 V CB 1.802 33.603 31.823 -0.038 0.000 1.056 178 V HN 0.457 nan 8.190 nan 0.000 0.436 179 P HA 0.236 nan 4.420 nan 0.000 0.271 179 P C 0.882 178.231 177.300 0.082 0.000 1.218 179 P CA 0.243 63.367 63.100 0.040 0.000 0.780 179 P CB 0.942 32.662 31.700 0.033 0.000 0.901 180 S N 0.520 116.272 115.700 0.086 0.000 2.469 180 S HA -0.148 4.058 4.470 -0.440 0.000 0.238 180 S C 1.649 176.309 174.600 0.099 0.000 0.998 180 S CA 1.314 59.590 58.200 0.126 0.000 0.957 180 S CB -1.262 61.998 63.200 0.100 0.000 0.764 180 S HN 0.524 nan 8.310 nan 0.000 0.514 181 S N 0.593 116.333 115.700 0.066 0.000 2.522 181 S HA 0.007 4.213 4.470 -0.440 0.000 0.227 181 S C 1.484 176.117 174.600 0.054 0.000 0.986 181 S CA 0.841 59.067 58.200 0.043 0.000 0.929 181 S CB -0.755 62.463 63.200 0.030 0.000 0.769 181 S HN 0.532 nan 8.310 nan 0.000 0.529 182 T N -0.174 114.435 114.554 0.091 0.000 3.010 182 T HA 0.194 4.280 4.350 -0.440 0.000 0.252 182 T C -0.205 174.607 174.700 0.185 0.000 1.047 182 T CA 0.275 62.443 62.100 0.113 0.000 1.140 182 T CB -0.041 68.894 68.868 0.111 0.000 0.885 182 T HN 0.669 nan 8.240 nan 0.000 0.464 183 W N 2.975 124.279 121.300 0.007 0.000 2.819 183 W HA 0.458 4.855 4.660 -0.438 0.000 0.337 183 W C -2.477 174.050 176.519 0.013 0.000 1.077 183 W CA -2.262 55.092 57.345 0.014 0.000 1.226 183 W CB 1.770 31.238 29.460 0.013 0.000 1.419 183 W HN -0.238 nan 8.180 nan 0.000 0.502 184 P HA -0.007 nan 4.420 nan 0.000 0.261 184 P C 0.947 177.948 177.300 -0.498 0.000 1.352 184 P CA 0.650 62.931 63.100 -1.365 0.000 0.891 184 P CB 0.265 30.892 31.700 -1.789 0.000 1.383 185 S N -1.235 114.314 115.700 -0.251 0.000 2.419 185 S HA -0.067 4.139 4.470 -0.440 0.000 0.233 185 S C 0.803 175.365 174.600 -0.064 0.000 1.016 185 S CA 0.597 58.721 58.200 -0.127 0.000 0.974 185 S CB -0.483 62.676 63.200 -0.068 0.000 0.786 185 S HN 0.242 nan 8.310 nan 0.000 0.492 186 E N 0.091 120.281 120.200 -0.017 0.000 2.299 186 E HA 0.477 4.563 4.350 -0.440 0.000 0.260 186 E C -1.115 175.553 176.600 0.113 0.000 0.944 186 E CA -0.743 55.687 56.400 0.050 0.000 0.815 186 E CB 1.693 31.441 29.700 0.081 0.000 1.252 186 E HN 0.029 nan 8.360 nan 0.000 0.418 187 T N 0.971 115.608 114.554 0.139 0.000 2.799 187 T HA 0.361 4.447 4.350 -0.440 0.000 0.286 187 T C -0.644 174.210 174.700 0.256 0.000 0.973 187 T CA -0.499 61.722 62.100 0.202 0.000 1.035 187 T CB 0.794 69.743 68.868 0.136 0.000 0.932 187 T HN 0.061 nan 8.240 nan 0.000 0.469 188 V N 3.815 123.943 119.914 0.357 0.000 2.487 188 V HA 0.580 4.436 4.120 -0.440 0.000 0.298 188 V C -0.014 176.280 176.094 0.333 0.000 1.028 188 V CA -0.624 61.872 62.300 0.327 0.000 0.860 188 V CB 2.018 33.990 31.823 0.249 0.000 0.991 188 V HN 0.977 nan 8.190 nan 0.000 0.427 189 T N 3.586 118.311 114.554 0.286 0.000 2.928 189 T HA 0.352 4.438 4.350 -0.440 0.000 0.296 189 T C -0.296 174.318 174.700 -0.142 0.000 1.000 189 T CA -0.447 61.718 62.100 0.109 0.000 0.989 189 T CB 1.101 70.002 68.868 0.056 0.000 1.005 189 T HN 0.930 nan 8.240 nan 0.000 0.442 190 c N 3.067 121.351 118.600 -0.527 0.000 2.388 190 c HA 0.708 5.013 4.570 -0.440 0.000 0.362 190 c C 0.130 173.910 174.090 -0.517 0.000 1.266 190 c CA -1.267 54.428 56.329 -1.056 0.000 2.028 190 c CB -1.140 40.432 42.510 -1.563 0.000 2.440 190 c HN 0.881 nan 8.230 nan 0.000 0.547 191 N N 1.532 119.964 118.700 -0.446 0.000 2.444 191 N HA 0.585 5.061 4.740 -0.440 0.000 0.262 191 N C -1.041 174.320 175.510 -0.248 0.000 0.974 191 N CA -0.475 52.421 53.050 -0.256 0.000 0.933 191 N CB 1.723 40.107 38.487 -0.173 0.000 1.137 191 N HN 0.630 nan 8.380 nan 0.000 0.498 192 V N 1.182 120.977 119.914 -0.199 0.000 2.459 192 V HA 0.811 4.667 4.120 -0.440 0.000 0.295 192 V C -0.282 175.736 176.094 -0.127 0.000 1.029 192 V CA -0.776 61.418 62.300 -0.177 0.000 0.874 192 V CB 1.319 33.033 31.823 -0.181 0.000 0.985 192 V HN 0.791 nan 8.190 nan 0.000 0.438 193 A N 3.266 126.017 122.820 -0.116 0.000 2.343 193 A HA 0.648 4.704 4.320 -0.440 0.000 0.308 193 A C -0.730 176.823 177.584 -0.051 0.000 1.092 193 A CA -0.480 51.511 52.037 -0.077 0.000 0.751 193 A CB 0.766 19.719 19.000 -0.078 0.000 1.203 193 A HN 0.970 nan 8.150 nan 0.000 0.452 194 H N 4.750 123.734 119.070 -0.144 0.000 2.736 194 H HA 0.283 4.572 4.556 -0.443 0.000 0.271 194 H C -2.304 172.970 175.328 -0.091 0.000 1.184 194 H CA -1.872 54.085 56.048 -0.151 0.000 1.378 194 H CB 1.602 31.278 29.762 -0.144 0.000 1.428 194 H HN 0.364 nan 8.280 nan 0.000 0.500 195 P HA -0.157 nan 4.420 nan 0.000 0.215 195 P C 1.472 178.588 177.300 -0.306 0.000 1.153 195 P CA 1.891 64.851 63.100 -0.234 0.000 0.853 195 P CB 0.198 31.790 31.700 -0.180 0.000 0.788 196 A N -0.060 122.434 122.820 -0.543 0.000 1.997 196 A HA -0.220 3.836 4.320 -0.440 0.000 0.221 196 A C 2.039 179.495 177.584 -0.214 0.000 1.172 196 A CA 2.499 54.293 52.037 -0.405 0.000 0.645 196 A CB -1.426 17.279 19.000 -0.491 0.000 0.813 196 A HN 0.382 nan 8.150 nan 0.000 0.454 197 S N -2.410 113.177 115.700 -0.189 0.000 2.602 197 S HA 0.344 4.550 4.470 -0.440 0.000 0.240 197 S C 0.453 175.066 174.600 0.023 0.000 0.992 197 S CA 0.639 58.872 58.200 0.055 0.000 0.971 197 S CB -0.228 63.138 63.200 0.276 0.000 0.855 197 S HN 0.767 nan 8.310 nan 0.000 0.481 198 S N 1.669 117.344 115.700 -0.042 0.000 3.549 198 S HA -0.140 4.066 4.470 -0.440 0.000 0.366 198 S C 0.357 174.954 174.600 -0.005 0.000 1.012 198 S CA 1.045 59.227 58.200 -0.030 0.000 1.141 198 S CB -2.492 60.697 63.200 -0.018 0.000 0.910 198 S HN 1.104 nan 8.310 nan 0.000 0.471 199 T N -1.254 113.306 114.554 0.011 0.000 2.856 199 T HA 0.736 4.822 4.350 -0.440 0.000 0.283 199 T C -0.809 173.888 174.700 -0.005 0.000 1.008 199 T CA -1.004 61.106 62.100 0.017 0.000 0.997 199 T CB 2.130 71.026 68.868 0.047 0.000 0.992 199 T HN 0.237 nan 8.240 nan 0.000 0.454 200 K N 1.442 121.830 120.400 -0.021 0.000 2.541 200 K HA 0.646 4.702 4.320 -0.440 0.000 0.250 200 K C -1.514 175.059 176.600 -0.045 0.000 0.950 200 K CA -0.943 55.319 56.287 -0.041 0.000 0.805 200 K CB 2.629 35.105 32.500 -0.040 0.000 1.166 200 K HN 0.568 nan 8.250 nan 0.000 0.430 201 V N 1.918 121.792 119.914 -0.066 0.000 2.656 201 V HA 0.485 4.341 4.120 -0.440 0.000 0.307 201 V C -1.609 174.431 176.094 -0.089 0.000 1.051 201 V CA -0.514 61.746 62.300 -0.067 0.000 0.893 201 V CB 1.908 33.688 31.823 -0.071 0.000 0.999 201 V HN 0.686 nan 8.190 nan 0.000 0.426 202 D N 4.800 125.159 120.400 -0.069 0.000 2.344 202 D HA 0.447 4.823 4.640 -0.440 0.000 0.239 202 D C -0.869 175.397 176.300 -0.057 0.000 1.064 202 D CA -0.336 53.618 54.000 -0.077 0.000 0.829 202 D CB 2.030 42.803 40.800 -0.046 0.000 1.129 202 D HN 0.464 nan 8.370 nan 0.000 0.506 203 K N 1.768 122.119 120.400 -0.081 0.000 2.449 203 K HA 0.175 4.231 4.320 -0.440 0.000 0.257 203 K C -0.426 176.181 176.600 0.012 0.000 0.989 203 K CA -0.659 55.611 56.287 -0.029 0.000 0.916 203 K CB 1.096 33.572 32.500 -0.039 0.000 1.136 203 K HN 0.135 nan 8.250 nan 0.000 0.439 204 K N 4.727 125.166 120.400 0.064 0.000 2.298 204 K HA 0.184 4.240 4.320 -0.440 0.000 0.280 204 K C -0.293 176.419 176.600 0.186 0.000 1.032 204 K CA -0.475 55.889 56.287 0.128 0.000 0.958 204 K CB 0.519 33.093 32.500 0.124 0.000 0.978 204 K HN 0.480 nan 8.250 nan 0.000 0.472 205 I N 4.020 124.753 120.570 0.272 0.000 2.308 205 I HA 0.160 4.066 4.170 -0.440 0.000 0.293 205 I C 0.397 176.825 176.117 0.518 0.000 1.078 205 I CA -0.262 61.227 61.300 0.316 0.000 1.292 205 I CB -0.049 38.066 38.000 0.193 0.000 1.423 205 I HN 0.590 nan 8.210 nan 0.000 0.493 206 A N 5.523 128.573 122.820 0.383 0.000 2.306 206 A HA 0.774 4.830 4.320 -0.440 0.000 0.314 206 A C 0.495 178.324 177.584 0.408 0.000 1.164 206 A CA -0.631 51.604 52.037 0.330 0.000 0.822 206 A CB 0.874 19.978 19.000 0.174 0.000 1.130 206 A HN 0.822 nan 8.150 nan 0.000 0.496 207 A N 1.366 124.335 122.820 0.248 0.000 2.566 207 A HA 0.468 4.524 4.320 -0.440 0.000 0.245 207 A C 0.946 178.644 177.584 0.189 0.000 1.056 207 A CA 0.589 52.745 52.037 0.198 0.000 0.757 207 A CB -0.593 18.308 19.000 -0.166 0.000 0.979 207 A HN 2.050 nan 8.150 nan 0.000 0.508 208 A N 0.000 122.960 122.820 0.233 0.000 2.254 208 A HA 0.000 4.056 4.320 -0.440 0.000 0.244 208 A CA 0.000 52.122 52.037 0.142 0.000 0.836 208 A CB 0.000 19.080 19.000 0.133 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486