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 1x8c_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALLEICCYSX ECALTAQQNG ADRVELCAAP KEGGLTPSLG VLKSVRQRVT DATA SEQUENCE IPVHPIIRPR GGDFCYSDGE FAAILEDVRT VRELGFPGLV TGVLDVDGNV DATA SEQUENCE DXPRXEKIXA AAGPLAVTFH RAFDXCANPL YTLNNLAELG IARVLTSGQK DATA SEQUENCE SDALQGLSKI XELIAHRDAP IIXAGAGVRA ENLHHFLDAG VLEVHSSAGA DATA SEQUENCE WQASPXRYRX XXXXXXXXXX XXXYSRYIVD GAAVAEXKGI IERHQAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.597 177.584 0.021 0.000 1.274 2 A CA 0.000 52.061 52.037 0.040 0.000 0.836 2 A CB 0.000 19.020 19.000 0.034 0.000 0.831 3 L N 2.952 124.182 121.223 0.011 0.000 2.290 3 L HA 0.647 4.987 4.340 0.000 0.000 0.284 3 L C -0.967 175.894 176.870 -0.015 0.000 1.078 3 L CA -0.497 54.342 54.840 -0.002 0.000 0.815 3 L CB 0.946 43.004 42.059 -0.001 0.000 1.162 3 L HN 0.827 nan 8.230 nan 0.000 0.435 4 L N 6.018 127.226 121.223 -0.025 0.000 2.262 4 L HA 0.411 4.751 4.340 0.000 0.000 0.288 4 L C -0.191 176.643 176.870 -0.061 0.000 1.035 4 L CA 0.086 54.900 54.840 -0.042 0.000 0.820 4 L CB 1.046 43.082 42.059 -0.038 0.000 1.204 4 L HN 0.729 nan 8.230 nan 0.000 0.424 5 E N 5.473 125.630 120.200 -0.072 0.000 2.151 5 E HA 0.404 4.754 4.350 0.000 0.000 0.275 5 E C -1.294 175.195 176.600 -0.185 0.000 0.936 5 E CA -0.763 55.580 56.400 -0.094 0.000 0.777 5 E CB 1.113 30.795 29.700 -0.030 0.000 1.108 5 E HN 0.517 nan 8.360 nan 0.000 0.401 6 I N 4.075 124.535 120.570 -0.182 0.000 2.404 6 I HA 0.153 4.323 4.170 0.000 0.000 0.293 6 I C 0.090 176.065 176.117 -0.237 0.000 0.992 6 I CA -0.899 60.264 61.300 -0.228 0.000 1.149 6 I CB 1.017 38.937 38.000 -0.134 0.000 1.315 6 I HN 0.641 nan 8.210 nan 0.000 0.446 7 C N 7.256 126.365 119.300 -0.318 0.000 2.464 7 C HA 0.499 4.959 4.460 0.000 0.000 0.370 7 C C 0.364 175.245 174.990 -0.181 0.000 1.267 7 C CA -0.160 58.724 59.018 -0.224 0.000 1.781 7 C CB -1.327 26.324 27.740 -0.147 0.000 2.431 7 C HN 0.828 nan 8.230 nan 0.000 0.556 8 C N 5.834 124.995 119.300 -0.232 0.000 2.417 8 C HA 0.442 4.902 4.460 0.000 0.000 0.324 8 C C -0.004 174.826 174.990 -0.265 0.000 1.240 8 C CA -0.547 58.384 59.018 -0.146 0.000 1.632 8 C CB 0.701 28.398 27.740 -0.072 0.000 2.241 8 C HN 0.915 nan 8.230 nan 0.000 0.499 9 Y N 1.787 122.098 120.300 0.018 0.000 2.625 9 Y HA 0.313 4.864 4.550 0.001 0.000 0.285 9 Y C 1.366 177.271 175.900 0.008 0.000 1.168 9 Y CA 0.107 58.215 58.100 0.014 0.000 1.250 9 Y CB 0.018 38.490 38.460 0.020 0.000 1.130 9 Y HN 0.827 nan 8.280 nan 0.000 0.526 13 C N 1.580 120.882 119.300 0.003 0.000 2.440 13 C HA 0.024 4.484 4.460 0.000 0.000 0.278 13 C C 2.757 177.740 174.990 -0.013 0.000 1.295 13 C CA 1.450 60.464 59.018 -0.007 0.000 1.738 13 C CB -0.796 26.950 27.740 0.010 0.000 1.987 13 C HN 0.602 nan 8.230 nan 0.000 0.492 14 A N 0.046 122.862 122.820 -0.007 0.000 1.902 14 A HA -0.115 4.205 4.320 0.000 0.000 0.217 14 A C 2.157 179.735 177.584 -0.010 0.000 1.181 14 A CA 1.370 53.401 52.037 -0.011 0.000 0.623 14 A CB -0.609 18.394 19.000 0.005 0.000 0.818 14 A HN 0.606 nan 8.150 nan 0.000 0.443 15 L N -0.757 120.463 121.223 -0.005 0.000 2.046 15 L HA -0.161 4.179 4.340 0.000 0.000 0.208 15 L C 2.806 179.668 176.870 -0.013 0.000 1.077 15 L CA 1.869 56.706 54.840 -0.007 0.000 0.747 15 L CB -0.635 41.423 42.059 -0.003 0.000 0.896 15 L HN 0.389 nan 8.230 nan 0.000 0.432 16 T N -0.283 114.261 114.554 -0.016 0.000 2.746 16 T HA -0.185 4.165 4.350 0.000 0.000 0.267 16 T C 1.928 176.612 174.700 -0.026 0.000 1.039 16 T CA 1.284 63.371 62.100 -0.021 0.000 1.142 16 T CB -0.246 68.606 68.868 -0.027 0.000 0.866 16 T HN 0.469 nan 8.240 nan 0.000 0.444 17 A N 1.240 124.042 122.820 -0.030 0.000 1.883 17 A HA -0.210 4.110 4.320 0.000 0.000 0.217 17 A C 2.287 179.853 177.584 -0.031 0.000 1.186 17 A CA 2.010 54.025 52.037 -0.037 0.000 0.624 17 A CB -0.807 18.165 19.000 -0.046 0.000 0.822 17 A HN 0.573 nan 8.150 nan 0.000 0.444 18 Q N -0.594 119.191 119.800 -0.026 0.000 2.084 18 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 18 Q C 2.111 178.100 176.000 -0.018 0.000 0.978 18 Q CA 1.835 57.625 55.803 -0.022 0.000 0.844 18 Q CB -0.185 28.543 28.738 -0.017 0.000 0.898 18 Q HN 0.807 nan 8.270 nan 0.000 0.426 19 Q N -0.330 119.460 119.800 -0.016 0.000 2.364 19 Q HA -0.042 4.298 4.340 0.000 0.000 0.207 19 Q C 0.778 176.769 176.000 -0.014 0.000 0.970 19 Q CA 0.677 56.471 55.803 -0.014 0.000 0.888 19 Q CB 0.186 28.916 28.738 -0.013 0.000 0.951 19 Q HN 0.388 nan 8.270 nan 0.000 0.469 20 N N -1.158 117.531 118.700 -0.018 0.000 2.214 20 N HA 0.100 4.841 4.740 0.000 0.000 0.214 20 N C 0.513 176.013 175.510 -0.017 0.000 1.132 20 N CA 0.768 53.807 53.050 -0.017 0.000 0.856 20 N CB 1.719 40.194 38.487 -0.020 0.000 1.020 20 N HN 0.353 nan 8.380 nan 0.000 0.509 21 G N 0.484 109.274 108.800 -0.017 0.000 2.231 21 G HA2 -0.226 3.734 3.960 0.000 0.000 0.206 21 G HA3 -0.226 3.734 3.960 0.000 0.000 0.206 21 G C 0.311 175.198 174.900 -0.022 0.000 0.996 21 G CA -0.077 45.014 45.100 -0.016 0.000 0.645 21 G HN 0.505 nan 8.290 nan 0.000 0.498 22 A N 0.610 123.412 122.820 -0.031 0.000 2.565 22 A HA 0.456 4.776 4.320 0.000 0.000 0.237 22 A C 1.151 178.711 177.584 -0.039 0.000 1.053 22 A CA 1.185 53.196 52.037 -0.042 0.000 0.755 22 A CB 0.219 19.187 19.000 -0.053 0.000 0.980 22 A HN 0.265 nan 8.150 nan 0.000 0.506 23 D N 0.435 120.809 120.400 -0.043 0.000 2.327 23 D HA 0.090 4.730 4.640 0.000 0.000 0.205 23 D C 0.838 177.101 176.300 -0.061 0.000 0.989 23 D CA 0.905 54.880 54.000 -0.040 0.000 0.873 23 D CB 0.339 41.120 40.800 -0.031 0.000 0.955 23 D HN 0.617 nan 8.370 nan 0.000 0.515 24 R N -0.167 120.283 120.500 -0.084 0.000 2.692 24 R HA 0.450 4.790 4.340 0.000 0.000 0.269 24 R C -2.078 174.147 176.300 -0.125 0.000 1.030 24 R CA -0.519 55.502 56.100 -0.131 0.000 0.882 24 R CB 2.051 32.233 30.300 -0.196 0.000 1.250 24 R HN -0.252 nan 8.270 nan 0.000 0.465 25 V N 1.938 121.772 119.914 -0.133 0.000 2.656 25 V HA 0.348 4.468 4.120 0.000 0.000 0.307 25 V C -0.748 175.290 176.094 -0.094 0.000 1.051 25 V CA -0.720 61.520 62.300 -0.101 0.000 0.893 25 V CB 1.772 33.560 31.823 -0.059 0.000 0.999 25 V HN 0.759 nan 8.190 nan 0.000 0.426 26 E N 4.566 124.720 120.200 -0.075 0.000 2.109 26 E HA 0.398 4.748 4.350 0.000 0.000 0.278 26 E C -1.236 175.301 176.600 -0.105 0.000 0.954 26 E CA -0.506 55.873 56.400 -0.036 0.000 0.779 26 E CB 1.320 31.049 29.700 0.047 0.000 1.093 26 E HN 0.616 nan 8.360 nan 0.000 0.401 27 L N 5.789 126.948 121.223 -0.107 0.000 2.265 27 L HA 0.363 4.703 4.340 0.000 0.000 0.288 27 L C -0.952 175.811 176.870 -0.180 0.000 1.058 27 L CA -0.332 54.422 54.840 -0.144 0.000 0.809 27 L CB 0.454 42.442 42.059 -0.119 0.000 1.179 27 L HN 0.788 nan 8.230 nan 0.000 0.429 28 C N 3.257 122.399 119.300 -0.263 0.000 3.044 28 C HA 0.935 5.395 4.460 0.000 0.000 0.315 28 C C 0.223 175.176 174.990 -0.062 0.000 1.320 28 C CA -0.693 58.189 59.018 -0.227 0.000 1.582 28 C CB 1.603 29.090 27.740 -0.422 0.000 2.039 28 C HN 0.911 nan 8.230 nan 0.000 0.466 29 A N 0.012 122.891 122.820 0.097 0.000 2.486 29 A HA 0.906 5.226 4.320 0.000 0.000 0.289 29 A C -0.020 177.731 177.584 0.279 0.000 1.176 29 A CA 0.199 52.358 52.037 0.202 0.000 0.757 29 A CB 0.452 19.509 19.000 0.095 0.000 1.337 29 A HN 2.739 nan 8.150 nan 0.000 0.423 30 A N 0.239 123.176 122.820 0.195 0.000 2.360 30 A HA -0.063 4.257 4.320 0.000 0.000 0.289 30 A C -0.977 176.652 177.584 0.075 0.000 1.437 30 A CA 0.612 52.720 52.037 0.117 0.000 0.734 30 A CB -1.659 17.397 19.000 0.093 0.000 1.145 30 A HN 0.660 nan 8.150 nan 0.000 0.374 31 P HA -0.210 nan 4.420 nan 0.000 0.216 31 P C 1.162 178.381 177.300 -0.135 0.000 1.150 31 P CA 1.705 64.442 63.100 -0.605 0.000 0.843 31 P CB -0.022 30.957 31.700 -1.200 0.000 0.787 32 K N -0.398 120.029 120.400 0.045 0.000 2.442 32 K HA -0.055 4.266 4.320 0.000 0.000 0.198 32 K C 1.635 178.249 176.600 0.024 0.000 1.042 32 K CA 0.679 57.006 56.287 0.066 0.000 0.958 32 K CB -0.027 32.504 32.500 0.051 0.000 0.766 32 K HN 0.208 nan 8.250 nan 0.000 0.474 33 E N -0.397 119.822 120.200 0.031 0.000 2.481 33 E HA 0.040 4.390 4.350 0.000 0.000 0.198 33 E C 0.837 177.458 176.600 0.034 0.000 1.027 33 E CA 0.265 56.680 56.400 0.026 0.000 0.900 33 E CB 1.038 30.759 29.700 0.035 0.000 0.993 33 E HN 0.455 nan 8.360 nan 0.000 0.482 34 G N 1.089 109.920 108.800 0.052 0.000 2.159 34 G HA2 -0.229 3.731 3.960 0.000 0.000 0.256 34 G HA3 -0.229 3.731 3.960 0.000 0.000 0.256 34 G C 0.559 175.542 174.900 0.138 0.000 0.977 34 G CA 0.324 45.468 45.100 0.073 0.000 0.652 34 G HN 0.699 nan 8.290 nan 0.000 0.531 35 G N -1.199 107.717 108.800 0.194 0.000 3.448 35 G HA2 0.305 4.265 3.960 0.000 0.000 0.685 35 G HA3 0.305 4.265 3.960 0.000 0.000 0.685 35 G C -0.521 174.447 174.900 0.113 0.000 1.151 35 G CA -0.125 45.100 45.100 0.210 0.000 1.023 35 G HN 1.182 nan 8.290 nan 0.000 0.499 36 L N 1.048 122.332 121.223 0.102 0.000 2.283 36 L HA 0.677 5.017 4.340 0.000 0.000 0.259 36 L C 1.031 177.917 176.870 0.026 0.000 1.027 36 L CA -1.273 53.603 54.840 0.060 0.000 0.828 36 L CB 1.970 44.063 42.059 0.056 0.000 1.380 36 L HN 0.558 nan 8.230 nan 0.000 0.425 37 T N 1.695 116.249 114.554 -0.000 0.000 2.908 37 T HA 0.145 4.495 4.350 0.000 0.000 0.301 37 T C -2.323 172.363 174.700 -0.023 0.000 1.019 37 T CA -0.483 61.597 62.100 -0.033 0.000 1.152 37 T CB 0.186 69.024 68.868 -0.050 0.000 0.966 37 T HN 0.246 nan 8.240 nan 0.000 0.540 38 P HA 0.250 nan 4.420 nan 0.000 0.277 38 P C -0.084 177.207 177.300 -0.015 0.000 1.240 38 P CA -0.689 62.400 63.100 -0.020 0.000 0.798 38 P CB 0.519 32.196 31.700 -0.039 0.000 0.979 39 S N 1.906 117.610 115.700 0.005 0.000 2.589 39 S HA 0.072 4.542 4.470 0.000 0.000 0.265 39 S C 1.297 175.907 174.600 0.017 0.000 1.342 39 S CA -0.580 57.625 58.200 0.009 0.000 1.005 39 S CB -0.022 63.187 63.200 0.016 0.000 0.909 39 S HN 0.436 nan 8.310 nan 0.000 0.555 40 L N 1.425 122.660 121.223 0.020 0.000 2.042 40 L HA -0.062 4.278 4.340 0.000 0.000 0.210 40 L C 2.415 179.313 176.870 0.047 0.000 1.076 40 L CA 2.345 57.206 54.840 0.035 0.000 0.749 40 L CB -1.700 40.375 42.059 0.026 0.000 0.893 40 L HN 1.041 nan 8.230 nan 0.000 0.432 41 G N -0.827 107.994 108.800 0.035 0.000 2.446 41 G HA2 -0.234 3.727 3.960 0.000 0.000 0.217 41 G HA3 -0.234 3.727 3.960 0.000 0.000 0.217 41 G C 1.596 176.524 174.900 0.047 0.000 1.168 41 G CA 1.027 46.149 45.100 0.036 0.000 0.771 41 G HN 0.333 nan 8.290 nan 0.000 0.551 42 V N 0.912 120.855 119.914 0.047 0.000 2.358 42 V HA -0.098 4.022 4.120 0.000 0.000 0.246 42 V C 2.920 179.069 176.094 0.092 0.000 1.047 42 V CA 1.373 63.707 62.300 0.056 0.000 1.035 42 V CB -0.446 31.402 31.823 0.042 0.000 0.658 42 V HN 0.338 nan 8.190 nan 0.000 0.452 43 L N -0.422 120.866 121.223 0.109 0.000 2.012 43 L HA -0.220 4.120 4.340 0.000 0.000 0.210 43 L C 2.633 179.665 176.870 0.270 0.000 1.073 43 L CA 1.844 56.828 54.840 0.239 0.000 0.748 43 L CB -0.680 41.502 42.059 0.205 0.000 0.891 43 L HN 0.267 nan 8.230 nan 0.000 0.431 44 K N -0.568 119.917 120.400 0.142 0.000 2.097 44 K HA -0.176 4.145 4.320 0.000 0.000 0.206 44 K C 2.410 179.038 176.600 0.048 0.000 1.049 44 K CA 1.562 57.893 56.287 0.073 0.000 0.933 44 K CB -0.226 32.301 32.500 0.045 0.000 0.717 44 K HN 0.185 nan 8.250 nan 0.000 0.442 45 S N 0.712 116.448 115.700 0.060 0.000 2.368 45 S HA -0.117 4.353 4.470 0.000 0.000 0.225 45 S C 2.018 176.645 174.600 0.045 0.000 1.030 45 S CA 1.202 59.428 58.200 0.043 0.000 0.999 45 S CB -0.145 63.082 63.200 0.044 0.000 0.844 45 S HN 0.079 nan 8.310 nan 0.000 0.459 46 V N 2.447 122.414 119.914 0.089 0.000 2.427 46 V HA -0.033 4.087 4.120 0.000 0.000 0.248 46 V C 2.861 178.973 176.094 0.030 0.000 1.051 46 V CA 1.473 63.833 62.300 0.100 0.000 1.048 46 V CB -0.690 31.259 31.823 0.210 0.000 0.666 46 V HN 0.369 nan 8.190 nan 0.000 0.456 47 R N 0.846 121.322 120.500 -0.040 0.000 2.120 47 R HA -0.158 4.182 4.340 0.000 0.000 0.234 47 R C 2.278 178.507 176.300 -0.118 0.000 1.123 47 R CA 1.632 57.603 56.100 -0.216 0.000 0.975 47 R CB -0.559 29.544 30.300 -0.329 0.000 0.866 47 R HN 0.856 nan 8.270 nan 0.000 0.446 48 Q N -0.783 118.982 119.800 -0.058 0.000 2.398 48 Q HA 0.082 4.423 4.340 0.000 0.000 0.204 48 Q C 1.328 177.311 176.000 -0.028 0.000 0.932 48 Q CA 0.628 56.406 55.803 -0.042 0.000 0.916 48 Q CB 0.251 28.974 28.738 -0.025 0.000 1.024 48 Q HN 0.144 nan 8.270 nan 0.000 0.504 49 R N 0.122 120.611 120.500 -0.018 0.000 2.369 49 R HA 0.278 4.618 4.340 0.000 0.000 0.210 49 R C -0.283 176.012 176.300 -0.009 0.000 0.881 49 R CA 0.061 56.155 56.100 -0.010 0.000 1.031 49 R CB 1.428 31.728 30.300 0.001 0.000 1.184 49 R HN -0.017 nan 8.270 nan 0.000 0.581 50 V N 1.918 121.828 119.914 -0.006 0.000 2.427 50 V HA 0.104 4.224 4.120 0.000 0.000 0.286 50 V C 1.330 177.415 176.094 -0.015 0.000 1.034 50 V CA -0.097 62.202 62.300 -0.001 0.000 0.893 50 V CB 1.601 33.439 31.823 0.024 0.000 0.982 50 V HN 0.336 nan 8.190 nan 0.000 0.452 51 T N 1.975 116.521 114.554 -0.014 0.000 3.033 51 T HA 0.211 4.561 4.350 0.000 0.000 0.248 51 T C 0.864 175.556 174.700 -0.013 0.000 1.040 51 T CA 0.307 62.396 62.100 -0.019 0.000 1.133 51 T CB -0.121 68.736 68.868 -0.018 0.000 0.895 51 T HN 0.556 nan 8.240 nan 0.000 0.465 52 I N 0.772 121.335 120.570 -0.010 0.000 3.112 52 I HA 0.377 4.547 4.170 0.000 0.000 0.284 52 I C -2.701 173.413 176.117 -0.005 0.000 1.227 52 I CA -2.311 58.981 61.300 -0.013 0.000 1.369 52 I CB -0.446 37.540 38.000 -0.023 0.000 1.376 52 I HN -0.124 nan 8.210 nan 0.000 0.608 53 P HA 0.108 nan 4.420 nan 0.000 0.264 53 P C -0.916 176.373 177.300 -0.019 0.000 1.193 53 P CA 0.058 63.160 63.100 0.004 0.000 0.763 53 P CB 0.666 32.344 31.700 -0.036 0.000 0.810 54 V N 4.485 124.483 119.914 0.140 0.000 2.540 54 V HA 0.293 4.413 4.120 0.000 0.000 0.302 54 V C -0.243 176.061 176.094 0.350 0.000 1.035 54 V CA -0.468 61.942 62.300 0.184 0.000 0.873 54 V CB 1.498 33.520 31.823 0.332 0.000 0.992 54 V HN 0.577 nan 8.190 nan 0.000 0.428 55 H N 4.607 123.690 119.070 0.022 0.000 2.792 55 H HA 0.339 4.894 4.556 -0.000 0.000 0.298 55 H C -2.636 172.595 175.328 -0.162 0.000 1.042 55 H CA -2.107 53.910 56.048 -0.053 0.000 1.300 55 H CB 1.968 31.718 29.762 -0.019 0.000 1.431 55 H HN 0.440 nan 8.280 nan 0.000 0.496 56 P HA 0.012 nan 4.420 nan 0.000 0.271 56 P C 0.045 177.251 177.300 -0.158 0.000 1.216 56 P CA -0.116 62.809 63.100 -0.291 0.000 0.776 56 P CB 1.208 32.572 31.700 -0.561 0.000 0.881 57 I N 3.275 123.780 120.570 -0.108 0.000 2.581 57 I HA 0.218 4.388 4.170 0.000 0.000 0.288 57 I C -0.451 175.630 176.117 -0.059 0.000 1.047 57 I CA -0.316 60.958 61.300 -0.044 0.000 1.374 57 I CB 0.410 38.412 38.000 0.004 0.000 1.423 57 I HN 0.115 nan 8.210 nan 0.000 0.549 58 I N 8.072 128.617 120.570 -0.041 0.000 2.464 58 I HA 0.426 4.596 4.170 0.000 0.000 0.277 58 I C -0.296 175.805 176.117 -0.028 0.000 1.040 58 I CA -0.273 60.987 61.300 -0.067 0.000 1.153 58 I CB 0.594 38.533 38.000 -0.101 0.000 1.274 58 I HN 0.618 nan 8.210 nan 0.000 0.469 59 R N 8.564 129.052 120.500 -0.020 0.000 2.549 59 R HA 0.352 4.693 4.340 0.000 0.000 0.291 59 R C -2.249 174.036 176.300 -0.026 0.000 1.164 59 R CA -0.824 55.285 56.100 0.015 0.000 0.973 59 R CB 2.726 33.127 30.300 0.167 0.000 1.210 59 R HN 0.131 nan 8.270 nan 0.000 0.422 60 P HA -0.108 nan 4.420 nan 0.000 0.225 60 P C -0.645 176.671 177.300 0.027 0.000 1.156 60 P CA 0.875 63.944 63.100 -0.052 0.000 0.787 60 P CB 0.384 32.020 31.700 -0.107 0.000 0.802 61 R N -2.455 118.100 120.500 0.091 0.000 2.733 61 R HA 0.656 4.997 4.340 0.000 0.000 0.272 61 R C 0.034 176.371 176.300 0.061 0.000 1.029 61 R CA -0.864 55.283 56.100 0.079 0.000 0.888 61 R CB 0.149 30.500 30.300 0.084 0.000 1.251 61 R HN -0.177 nan 8.270 nan 0.000 0.464 62 G N -0.591 108.209 108.800 -0.000 0.000 2.508 62 G HA2 0.516 4.476 3.960 0.000 0.000 0.278 62 G HA3 0.516 4.476 3.960 0.000 0.000 0.278 62 G C 0.405 175.212 174.900 -0.156 0.000 1.389 62 G CA -0.211 44.850 45.100 -0.065 0.000 1.050 62 G HN 1.126 nan 8.290 nan 0.000 0.522 63 G N -0.264 108.405 108.800 -0.218 0.000 2.512 63 G HA2 -0.005 3.955 3.960 0.000 0.000 0.240 63 G HA3 -0.005 3.955 3.960 0.000 0.000 0.240 63 G C 0.091 174.668 174.900 -0.539 0.000 1.246 63 G CA 0.809 45.743 45.100 -0.276 0.000 0.919 63 G HN 1.425 nan 8.290 nan 0.000 0.577 64 D N -0.332 119.781 120.400 -0.478 0.000 2.384 64 D HA 0.497 5.137 4.640 0.000 0.000 0.244 64 D C 0.630 176.365 176.300 -0.940 0.000 1.251 64 D CA -0.219 53.415 54.000 -0.610 0.000 0.961 64 D CB 0.075 40.700 40.800 -0.291 0.000 1.116 64 D HN 0.374 nan 8.370 nan 0.000 0.484 65 F N -1.339 118.409 119.950 -0.338 0.000 2.772 65 F HA 0.203 4.730 4.527 0.001 0.000 0.302 65 F C 0.476 175.882 175.800 -0.657 0.000 1.136 65 F CA -0.980 56.670 58.000 -0.583 0.000 1.322 65 F CB 0.464 39.380 39.000 -0.140 0.000 0.967 65 F HN 0.287 nan 8.300 nan 0.000 0.513 66 C N 2.169 121.205 119.300 -0.440 0.000 2.328 66 C HA 0.404 4.864 4.460 0.000 0.000 0.446 66 C C 0.404 175.246 174.990 -0.247 0.000 1.090 66 C CA -0.959 57.917 59.018 -0.237 0.000 1.510 66 C CB -2.195 25.473 27.740 -0.119 0.000 1.543 66 C HN 0.382 nan 8.230 nan 0.000 0.533 67 Y N 2.831 123.171 120.300 0.066 0.000 2.457 67 Y HA 0.265 4.815 4.550 0.000 0.000 0.341 67 Y C 1.504 177.436 175.900 0.053 0.000 1.240 67 Y CA 0.374 58.518 58.100 0.073 0.000 1.437 67 Y CB 0.635 39.184 38.460 0.149 0.000 1.328 67 Y HN 0.645 nan 8.280 nan 0.000 0.588 68 S N 0.071 115.907 115.700 0.227 0.000 2.634 68 S HA 0.056 4.526 4.470 0.000 0.000 0.261 68 S C 0.520 175.226 174.600 0.177 0.000 1.271 68 S CA -0.608 57.676 58.200 0.141 0.000 0.985 68 S CB 0.824 64.089 63.200 0.109 0.000 0.968 68 S HN 0.669 nan 8.310 nan 0.000 0.568 69 D N 1.230 121.708 120.400 0.130 0.000 2.144 69 D HA 0.009 4.649 4.640 0.000 0.000 0.199 69 D C 2.094 178.495 176.300 0.169 0.000 0.984 69 D CA 1.615 55.711 54.000 0.159 0.000 0.834 69 D CB -1.045 39.818 40.800 0.104 0.000 0.955 69 D HN 0.755 nan 8.370 nan 0.000 0.465 70 G N 0.856 109.726 108.800 0.117 0.000 2.402 70 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 70 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 70 G C 1.533 176.484 174.900 0.084 0.000 1.162 70 G CA 0.497 45.648 45.100 0.084 0.000 0.777 70 G HN 0.290 nan 8.290 nan 0.000 0.539 71 E N -0.473 119.798 120.200 0.118 0.000 2.072 71 E HA -0.072 4.278 4.350 0.000 0.000 0.191 71 E C 2.079 178.723 176.600 0.072 0.000 0.985 71 E CA 0.611 57.063 56.400 0.086 0.000 0.801 71 E CB -0.221 29.575 29.700 0.159 0.000 0.750 71 E HN 0.405 nan 8.360 nan 0.000 0.452 72 F N 1.617 121.576 119.950 0.015 0.000 2.171 72 F HA -0.141 4.386 4.527 0.000 0.000 0.300 72 F C 2.179 177.969 175.800 -0.018 0.000 1.090 72 F CA 1.195 59.195 58.000 0.000 0.000 1.293 72 F CB -0.375 38.663 39.000 0.062 0.000 1.013 72 F HN -0.057 nan 8.300 nan 0.000 0.486 73 A N 0.237 123.046 122.820 -0.019 0.000 1.902 73 A HA -0.073 4.248 4.320 0.000 0.000 0.217 73 A C 2.448 179.936 177.584 -0.160 0.000 1.181 73 A CA 1.855 53.825 52.037 -0.111 0.000 0.623 73 A CB -1.522 17.472 19.000 -0.009 0.000 0.818 73 A HN 0.458 nan 8.150 nan 0.000 0.443 74 A N -0.108 122.644 122.820 -0.112 0.000 1.902 74 A HA -0.071 4.250 4.320 0.000 0.000 0.217 74 A C 2.118 179.600 177.584 -0.171 0.000 1.181 74 A CA 1.461 53.430 52.037 -0.113 0.000 0.623 74 A CB -0.604 18.349 19.000 -0.077 0.000 0.818 74 A HN 0.492 nan 8.150 nan 0.000 0.443 75 I N -0.263 120.166 120.570 -0.235 0.000 2.208 75 I HA -0.290 3.881 4.170 0.000 0.000 0.245 75 I C 2.374 178.308 176.117 -0.305 0.000 1.097 75 I CA 1.239 62.373 61.300 -0.276 0.000 1.363 75 I CB -0.303 37.511 38.000 -0.310 0.000 1.051 75 I HN 0.316 nan 8.210 nan 0.000 0.413 76 L N 0.063 121.028 121.223 -0.429 0.000 2.046 76 L HA -0.214 4.126 4.340 0.000 0.000 0.208 76 L C 2.570 179.321 176.870 -0.198 0.000 1.077 76 L CA 1.196 55.826 54.840 -0.351 0.000 0.747 76 L CB -0.519 41.293 42.059 -0.411 0.000 0.896 76 L HN 0.213 nan 8.230 nan 0.000 0.432 77 E N 0.353 120.453 120.200 -0.167 0.000 2.150 77 E HA -0.205 4.146 4.350 0.000 0.000 0.193 77 E C 1.723 178.270 176.600 -0.089 0.000 0.985 77 E CA 1.218 57.556 56.400 -0.105 0.000 0.814 77 E CB -0.040 29.610 29.700 -0.084 0.000 0.752 77 E HN 0.340 nan 8.360 nan 0.000 0.466 78 D N -0.638 119.698 120.400 -0.107 0.000 2.149 78 D HA -0.095 4.545 4.640 0.000 0.000 0.201 78 D C 1.926 178.174 176.300 -0.086 0.000 0.972 78 D CA 0.862 54.808 54.000 -0.090 0.000 0.835 78 D CB 0.064 40.801 40.800 -0.104 0.000 0.966 78 D HN 0.117 nan 8.370 nan 0.000 0.476 79 V N 0.878 120.730 119.914 -0.103 0.000 2.295 79 V HA -0.229 3.891 4.120 0.000 0.000 0.246 79 V C 2.553 178.614 176.094 -0.053 0.000 1.049 79 V CA 1.474 63.722 62.300 -0.085 0.000 1.024 79 V CB -0.344 31.421 31.823 -0.097 0.000 0.648 79 V HN 0.027 nan 8.190 nan 0.000 0.447 80 R N -0.233 120.233 120.500 -0.057 0.000 2.105 80 R HA -0.148 4.192 4.340 0.000 0.000 0.239 80 R C 2.420 178.714 176.300 -0.010 0.000 1.135 80 R CA 2.111 58.191 56.100 -0.033 0.000 0.967 80 R CB -0.651 29.623 30.300 -0.042 0.000 0.861 80 R HN 0.557 nan 8.270 nan 0.000 0.442 81 T N -0.346 114.201 114.554 -0.012 0.000 2.737 81 T HA -0.097 4.254 4.350 0.000 0.000 0.265 81 T C 1.799 176.537 174.700 0.064 0.000 1.038 81 T CA 1.446 63.556 62.100 0.016 0.000 1.144 81 T CB -0.189 68.680 68.868 0.003 0.000 0.866 81 T HN -0.007 nan 8.240 nan 0.000 0.434 82 V N 1.585 121.528 119.914 0.050 0.000 2.407 82 V HA -0.171 3.949 4.120 0.000 0.000 0.248 82 V C 2.611 178.823 176.094 0.197 0.000 1.055 82 V CA 1.755 64.133 62.300 0.130 0.000 1.049 82 V CB -0.625 31.172 31.823 -0.043 0.000 0.662 82 V HN 0.373 nan 8.190 nan 0.000 0.455 83 R N 0.236 120.787 120.500 0.084 0.000 2.066 83 R HA -0.214 4.126 4.340 0.000 0.000 0.232 83 R C 2.399 178.734 176.300 0.058 0.000 1.131 83 R CA 2.072 58.210 56.100 0.064 0.000 0.955 83 R CB -0.333 29.979 30.300 0.020 0.000 0.851 83 R HN 0.648 nan 8.270 nan 0.000 0.432 84 E N 0.471 120.698 120.200 0.045 0.000 2.160 84 E HA -0.188 4.162 4.350 0.000 0.000 0.195 84 E C 1.870 178.486 176.600 0.026 0.000 0.991 84 E CA 1.113 57.529 56.400 0.027 0.000 0.810 84 E CB -0.047 29.664 29.700 0.019 0.000 0.742 84 E HN 0.437 nan 8.360 nan 0.000 0.466 85 L N -0.611 120.651 121.223 0.065 0.000 2.465 85 L HA 0.063 4.403 4.340 0.000 0.000 0.224 85 L C 1.469 178.280 176.870 -0.098 0.000 1.145 85 L CA 0.589 55.441 54.840 0.020 0.000 0.834 85 L CB -0.037 42.106 42.059 0.140 0.000 0.944 85 L HN 0.467 nan 8.230 nan 0.000 0.451 86 G N -0.559 108.222 108.800 -0.031 0.000 2.132 86 G HA2 -0.278 3.682 3.960 0.000 0.000 0.228 86 G HA3 -0.278 3.682 3.960 0.000 0.000 0.228 86 G C 0.077 174.912 174.900 -0.109 0.000 1.000 86 G CA -0.549 44.504 45.100 -0.079 0.000 0.693 86 G HN 0.135 nan 8.290 nan 0.000 0.515 87 F N 0.656 120.610 119.950 0.006 0.000 2.459 87 F HA 0.378 4.905 4.527 0.000 0.000 0.346 87 F C 0.071 175.884 175.800 0.022 0.000 1.128 87 F CA -1.156 56.859 58.000 0.026 0.000 1.268 87 F CB 0.910 39.927 39.000 0.028 0.000 1.161 87 F HN -0.073 nan 8.300 nan 0.000 0.583 88 P HA 0.155 nan 4.420 nan 0.000 0.241 88 P C 0.171 177.492 177.300 0.036 0.000 1.191 88 P CA 0.682 63.870 63.100 0.147 0.000 0.771 88 P CB 0.562 32.370 31.700 0.180 0.000 0.929 89 G N -0.290 108.468 108.800 -0.070 0.000 2.495 89 G HA2 0.544 4.504 3.960 0.000 0.000 0.294 89 G HA3 0.544 4.504 3.960 0.000 0.000 0.294 89 G C -2.101 172.545 174.900 -0.423 0.000 1.397 89 G CA -0.615 44.138 45.100 -0.578 0.000 0.790 89 G HN 0.220 nan 8.290 nan 0.000 0.486 90 L N -2.886 118.091 121.223 -0.410 0.000 2.600 90 L HA 0.941 5.281 4.340 0.000 0.000 0.257 90 L C -1.163 175.622 176.870 -0.142 0.000 1.048 90 L CA -1.231 53.491 54.840 -0.196 0.000 0.869 90 L CB 1.656 43.623 42.059 -0.153 0.000 1.482 90 L HN 0.573 nan 8.230 nan 0.000 0.408 91 V N 0.087 119.948 119.914 -0.088 0.000 2.531 91 V HA 0.917 5.037 4.120 0.000 0.000 0.301 91 V C -0.102 175.912 176.094 -0.134 0.000 1.034 91 V CA 0.240 62.493 62.300 -0.078 0.000 0.865 91 V CB 1.309 33.136 31.823 0.008 0.000 0.995 91 V HN 1.120 nan 8.190 nan 0.000 0.424 92 T N 2.158 116.507 114.554 -0.341 0.000 2.653 92 T HA 0.822 5.172 4.350 0.000 0.000 0.306 92 T C -0.920 173.088 174.700 -1.153 0.000 1.426 92 T CA 0.116 61.915 62.100 -0.502 0.000 1.008 92 T CB 1.886 70.638 68.868 -0.194 0.000 1.692 92 T HN 1.518 nan 8.240 nan 0.000 0.483 93 G N 0.300 108.623 108.800 -0.795 0.000 2.433 93 G HA2 0.522 4.482 3.960 0.000 0.000 0.306 93 G HA3 0.522 4.482 3.960 0.000 0.000 0.306 93 G C -2.159 172.706 174.900 -0.058 0.000 1.627 93 G CA -0.184 44.359 45.100 -0.928 0.000 0.893 93 G HN 0.895 nan 8.290 nan 0.000 0.648 94 V N 2.352 122.362 119.914 0.161 0.000 2.623 94 V HA 0.691 4.812 4.120 0.000 0.000 0.304 94 V C -0.103 176.150 176.094 0.265 0.000 1.054 94 V CA -0.663 61.826 62.300 0.315 0.000 0.882 94 V CB 1.625 33.647 31.823 0.331 0.000 1.002 94 V HN 0.745 nan 8.190 nan 0.000 0.424 95 L N 3.330 124.675 121.223 0.204 0.000 2.323 95 L HA 0.690 5.031 4.340 0.000 0.000 0.265 95 L C -0.457 176.457 176.870 0.074 0.000 1.012 95 L CA -0.863 54.070 54.840 0.156 0.000 0.820 95 L CB 2.314 44.476 42.059 0.171 0.000 1.334 95 L HN 0.786 nan 8.230 nan 0.000 0.427 96 D N 0.064 120.492 120.400 0.047 0.000 2.451 96 D HA 0.155 4.795 4.640 0.000 0.000 0.259 96 D C 0.988 177.294 176.300 0.010 0.000 1.201 96 D CA -0.566 53.442 54.000 0.013 0.000 1.028 96 D CB 0.888 41.690 40.800 0.003 0.000 1.095 96 D HN 0.304 nan 8.370 nan 0.000 0.539 97 V N -2.588 117.323 119.914 -0.005 0.000 2.867 97 V HA -0.103 4.017 4.120 0.000 0.000 0.260 97 V C 0.566 176.659 176.094 -0.002 0.000 1.099 97 V CA 1.533 63.829 62.300 -0.008 0.000 1.122 97 V CB -0.716 31.099 31.823 -0.014 0.000 0.708 97 V HN 0.370 nan 8.190 nan 0.000 0.490 98 D N 1.099 121.500 120.400 0.001 0.000 2.325 98 D HA 0.302 4.942 4.640 0.000 0.000 0.225 98 D C 1.692 177.993 176.300 0.002 0.000 1.096 98 D CA 0.874 54.874 54.000 0.000 0.000 0.844 98 D CB 0.208 41.008 40.800 0.000 0.000 0.925 98 D HN 0.750 nan 8.370 nan 0.000 0.513 99 G N 1.168 109.975 108.800 0.012 0.000 2.160 99 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 99 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 99 G C 0.056 174.959 174.900 0.006 0.000 1.022 99 G CA -0.359 44.748 45.100 0.012 0.000 0.741 99 G HN 0.248 nan 8.290 nan 0.000 0.508 100 N N -0.703 118.008 118.700 0.018 0.000 2.384 100 N HA 0.513 5.253 4.740 0.000 0.000 0.301 100 N C 0.396 175.927 175.510 0.036 0.000 1.133 100 N CA -0.555 52.502 53.050 0.013 0.000 0.853 100 N CB 2.028 40.520 38.487 0.009 0.000 1.241 100 N HN 0.015 nan 8.380 nan 0.000 0.502 101 V N 1.393 121.316 119.914 0.015 0.000 2.673 101 V HA -0.064 4.056 4.120 0.000 0.000 0.303 101 V C 0.957 177.075 176.094 0.041 0.000 1.046 101 V CA 0.256 62.579 62.300 0.038 0.000 1.126 101 V CB 0.456 32.209 31.823 -0.116 0.000 0.934 101 V HN 0.616 nan 8.190 nan 0.000 0.487 108 K N 0.957 121.447 120.400 0.150 0.000 2.097 108 K HA 0.066 4.386 4.320 0.000 0.000 0.206 108 K C 1.317 177.983 176.600 0.109 0.000 1.049 108 K CA 0.946 57.326 56.287 0.154 0.000 0.933 108 K CB 0.120 32.783 32.500 0.273 0.000 0.717 108 K HN 0.179 nan 8.250 nan 0.000 0.442 112 A N 0.574 123.389 122.820 -0.009 0.000 1.972 112 A HA 0.325 4.645 4.320 0.000 0.000 0.219 112 A C 2.263 179.832 177.584 -0.025 0.000 1.169 112 A CA 2.368 54.389 52.037 -0.027 0.000 0.635 112 A CB -0.833 18.133 19.000 -0.056 0.000 0.810 112 A HN 1.612 nan 8.150 nan 0.000 0.446 113 A N -1.270 121.537 122.820 -0.022 0.000 2.015 113 A HA 0.352 4.672 4.320 0.000 0.000 0.219 113 A C 2.143 179.717 177.584 -0.016 0.000 1.163 113 A CA 1.650 53.672 52.037 -0.024 0.000 0.646 113 A CB -1.238 17.745 19.000 -0.028 0.000 0.806 113 A HN 1.910 nan 8.150 nan 0.000 0.448 114 G N 0.042 108.836 108.800 -0.010 0.000 2.622 114 G HA2 -0.357 3.603 3.960 0.000 0.000 0.307 114 G HA3 -0.357 3.603 3.960 0.000 0.000 0.307 114 G C -0.430 174.465 174.900 -0.008 0.000 1.226 114 G CA 0.627 45.723 45.100 -0.007 0.000 0.997 114 G HN 0.563 nan 8.290 nan 0.000 0.551 115 P HA 0.217 nan 4.420 nan 0.000 0.236 115 P C 1.060 178.353 177.300 -0.012 0.000 1.177 115 P CA 0.232 63.328 63.100 -0.006 0.000 0.773 115 P CB -0.001 31.698 31.700 -0.001 0.000 0.878 116 L N 0.679 121.890 121.223 -0.020 0.000 2.514 116 L HA 0.090 4.430 4.340 0.000 0.000 0.280 116 L C 0.908 177.735 176.870 -0.073 0.000 1.223 116 L CA -0.001 54.812 54.840 -0.044 0.000 0.864 116 L CB -0.110 41.917 42.059 -0.053 0.000 1.118 116 L HN 0.019 nan 8.230 nan 0.000 0.494 117 A N 4.562 127.312 122.820 -0.116 0.000 2.350 117 A HA 0.457 4.777 4.320 0.000 0.000 0.293 117 A C -0.154 177.308 177.584 -0.202 0.000 1.231 117 A CA -0.423 51.542 52.037 -0.118 0.000 0.883 117 A CB 0.228 19.187 19.000 -0.069 0.000 1.133 117 A HN 0.436 nan 8.150 nan 0.000 0.533 118 V N 3.430 123.279 119.914 -0.109 0.000 2.407 118 V HA 0.348 4.468 4.120 0.000 0.000 0.278 118 V C 0.520 176.588 176.094 -0.044 0.000 1.037 118 V CA -0.213 62.029 62.300 -0.096 0.000 0.900 118 V CB 1.424 33.220 31.823 -0.045 0.000 0.983 118 V HN 0.871 nan 8.190 nan 0.000 0.459 119 T N 5.708 120.233 114.554 -0.047 0.000 2.767 119 T HA 0.439 4.789 4.350 0.000 0.000 0.284 119 T C -0.565 174.127 174.700 -0.012 0.000 0.973 119 T CA -0.085 62.018 62.100 0.005 0.000 0.996 119 T CB 0.628 69.518 68.868 0.037 0.000 0.927 119 T HN 0.420 nan 8.240 nan 0.000 0.456 120 F N 5.954 125.827 119.950 -0.127 0.000 2.411 120 F HA 0.291 4.818 4.527 0.000 0.000 0.355 120 F C 1.281 177.009 175.800 -0.120 0.000 1.117 120 F CA -0.756 57.139 58.000 -0.175 0.000 1.139 120 F CB 0.385 39.323 39.000 -0.103 0.000 1.120 120 F HN 0.707 nan 8.300 nan 0.000 0.493 121 H N 4.196 123.041 119.070 -0.376 0.000 2.211 121 H HA 0.350 4.906 4.556 0.000 0.000 0.327 121 H C 0.601 175.784 175.328 -0.241 0.000 1.722 121 H CA -0.865 55.018 56.048 -0.275 0.000 1.437 121 H CB 0.303 29.907 29.762 -0.265 0.000 1.716 121 H HN 0.480 nan 8.280 nan 0.000 0.618 122 R N -0.359 120.141 120.500 -0.001 0.000 2.397 122 R HA -0.072 4.268 4.340 0.000 0.000 0.213 122 R C 1.890 178.136 176.300 -0.090 0.000 1.102 122 R CA 0.665 56.758 56.100 -0.011 0.000 1.040 122 R CB -0.520 29.758 30.300 -0.036 0.000 0.844 122 R HN 0.662 nan 8.270 nan 0.000 0.478 123 A N 0.666 123.276 122.820 -0.349 0.000 2.019 123 A HA -0.198 4.122 4.320 0.000 0.000 0.219 123 A C 1.817 179.403 177.584 0.004 0.000 1.164 123 A CA 0.811 52.454 52.037 -0.656 0.000 0.644 123 A CB -0.538 17.789 19.000 -1.121 0.000 0.805 123 A HN 0.394 nan 8.150 nan 0.000 0.449 124 F N 1.264 121.287 119.950 0.123 0.000 2.161 124 F HA -0.129 4.399 4.527 0.001 0.000 0.300 124 F C 0.805 176.657 175.800 0.087 0.000 1.089 124 F CA 1.092 59.225 58.000 0.221 0.000 1.282 124 F CB -0.121 39.017 39.000 0.229 0.000 1.010 124 F HN 0.176 nan 8.300 nan 0.000 0.485 128 A N 1.434 124.188 122.820 -0.111 0.000 1.929 128 A HA 0.084 4.404 4.320 0.000 0.000 0.216 128 A C 0.630 178.140 177.584 -0.125 0.000 1.176 128 A CA 1.378 53.358 52.037 -0.095 0.000 0.628 128 A CB -0.117 18.852 19.000 -0.052 0.000 0.816 128 A HN 0.845 nan 8.150 nan 0.000 0.444 129 N N -0.041 118.579 118.700 -0.133 0.000 2.569 129 N HA 0.221 4.961 4.740 0.000 0.000 0.254 129 N C -2.403 172.996 175.510 -0.186 0.000 1.004 129 N CA -1.309 51.641 53.050 -0.167 0.000 0.904 129 N CB 1.897 40.314 38.487 -0.117 0.000 1.165 129 N HN 0.149 nan 8.380 nan 0.000 0.513 130 P HA -0.116 nan 4.420 nan 0.000 0.215 130 P C 1.504 178.801 177.300 -0.005 0.000 1.157 130 P CA 0.889 63.873 63.100 -0.193 0.000 0.863 130 P CB 0.719 32.352 31.700 -0.112 0.000 0.787 131 L N -1.833 119.329 121.223 -0.102 0.000 2.046 131 L HA -0.153 4.187 4.340 0.000 0.000 0.208 131 L C 3.074 179.937 176.870 -0.011 0.000 1.077 131 L CA 1.645 56.370 54.840 -0.192 0.000 0.747 131 L CB -1.173 40.808 42.059 -0.130 0.000 0.896 131 L HN -0.051 nan 8.230 nan 0.000 0.432 132 Y N -0.202 120.054 120.300 -0.073 0.000 2.242 132 Y HA -0.219 4.331 4.550 0.000 0.000 0.291 132 Y C 2.854 178.719 175.900 -0.060 0.000 1.137 132 Y CA 0.773 58.845 58.100 -0.047 0.000 1.181 132 Y CB -0.300 38.140 38.460 -0.033 0.000 0.989 132 Y HN 0.201 nan 8.280 nan 0.000 0.527 133 T N 0.925 115.542 114.554 0.105 0.000 2.737 133 T HA -0.168 4.182 4.350 0.000 0.000 0.265 133 T C 1.959 176.691 174.700 0.052 0.000 1.038 133 T CA 1.027 63.152 62.100 0.042 0.000 1.144 133 T CB -0.493 68.376 68.868 0.001 0.000 0.866 133 T HN 0.238 nan 8.240 nan 0.000 0.434 134 L N 1.091 122.376 121.223 0.104 0.000 2.043 134 L HA -0.193 4.148 4.340 0.000 0.000 0.212 134 L C 2.436 179.281 176.870 -0.042 0.000 1.075 134 L CA 1.567 56.397 54.840 -0.016 0.000 0.752 134 L CB -0.788 41.199 42.059 -0.120 0.000 0.891 134 L HN 0.410 nan 8.230 nan 0.000 0.432 135 N N -0.041 118.651 118.700 -0.013 0.000 2.069 135 N HA -0.215 4.526 4.740 0.000 0.000 0.191 135 N C 1.533 177.029 175.510 -0.024 0.000 1.031 135 N CA 1.580 54.640 53.050 0.016 0.000 0.852 135 N CB -0.257 38.258 38.487 0.047 0.000 1.018 135 N HN 0.439 nan 8.380 nan 0.000 0.423 136 N N 0.829 119.503 118.700 -0.043 0.000 2.104 136 N HA -0.100 4.640 4.740 0.000 0.000 0.190 136 N C 1.717 177.161 175.510 -0.111 0.000 1.024 136 N CA 0.661 53.665 53.050 -0.077 0.000 0.853 136 N CB -0.044 38.388 38.487 -0.092 0.000 1.008 136 N HN 0.178 nan 8.380 nan 0.000 0.424 137 L N 0.711 121.845 121.223 -0.149 0.000 2.046 137 L HA -0.117 4.223 4.340 0.000 0.000 0.208 137 L C 2.631 179.445 176.870 -0.093 0.000 1.077 137 L CA 0.872 55.604 54.840 -0.180 0.000 0.747 137 L CB -0.612 41.311 42.059 -0.226 0.000 0.896 137 L HN 0.206 nan 8.230 nan 0.000 0.432 138 A N 0.212 122.995 122.820 -0.062 0.000 1.902 138 A HA -0.261 4.059 4.320 0.000 0.000 0.217 138 A C 2.185 179.753 177.584 -0.027 0.000 1.181 138 A CA 1.905 53.923 52.037 -0.032 0.000 0.623 138 A CB -0.490 18.505 19.000 -0.008 0.000 0.818 138 A HN 0.417 nan 8.150 nan 0.000 0.443 139 E N 0.338 120.519 120.200 -0.031 0.000 2.118 139 E HA -0.152 4.198 4.350 0.000 0.000 0.195 139 E C 1.692 178.277 176.600 -0.025 0.000 0.992 139 E CA 1.402 57.786 56.400 -0.026 0.000 0.804 139 E CB -0.462 29.218 29.700 -0.032 0.000 0.741 139 E HN 0.604 nan 8.360 nan 0.000 0.458 140 L N -1.251 119.951 121.223 -0.035 0.000 2.291 140 L HA 0.116 4.456 4.340 0.000 0.000 0.214 140 L C 1.624 178.486 176.870 -0.013 0.000 1.120 140 L CA 0.670 55.497 54.840 -0.022 0.000 0.799 140 L CB -0.191 41.849 42.059 -0.031 0.000 0.925 140 L HN 0.500 nan 8.230 nan 0.000 0.446 141 G N -0.187 108.602 108.800 -0.018 0.000 2.144 141 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 141 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 141 G C 0.267 175.160 174.900 -0.012 0.000 0.988 141 G CA -0.604 44.489 45.100 -0.012 0.000 0.659 141 G HN 0.081 nan 8.290 nan 0.000 0.522 142 I N 1.277 121.835 120.570 -0.019 0.000 2.752 142 I HA 0.201 4.371 4.170 0.000 0.000 0.289 142 I C 1.907 178.015 176.117 -0.014 0.000 1.197 142 I CA 1.131 62.423 61.300 -0.012 0.000 1.432 142 I CB 0.752 38.736 38.000 -0.027 0.000 1.359 142 I HN 0.300 nan 8.210 nan 0.000 0.571 143 A N 8.420 131.235 122.820 -0.007 0.000 1.898 143 A HA -0.003 4.317 4.320 0.000 0.000 0.214 143 A C 0.922 178.506 177.584 -0.000 0.000 1.183 143 A CA 0.877 52.913 52.037 -0.002 0.000 0.622 143 A CB 0.205 19.207 19.000 0.004 0.000 0.824 143 A HN 0.822 nan 8.150 nan 0.000 0.444 144 R N -2.829 117.672 120.500 0.001 0.000 2.734 144 R HA 0.712 5.052 4.340 0.000 0.000 0.271 144 R C -1.826 174.461 176.300 -0.021 0.000 1.021 144 R CA -0.661 55.432 56.100 -0.012 0.000 0.893 144 R CB 1.612 31.921 30.300 0.014 0.000 1.244 144 R HN 0.137 nan 8.270 nan 0.000 0.464 145 V N 2.029 121.896 119.914 -0.079 0.000 2.638 145 V HA 0.476 4.597 4.120 0.000 0.000 0.306 145 V C -1.427 174.586 176.094 -0.134 0.000 1.052 145 V CA -1.076 61.158 62.300 -0.111 0.000 0.885 145 V CB 1.905 33.539 31.823 -0.316 0.000 0.999 145 V HN 0.675 nan 8.190 nan 0.000 0.424 146 L N 6.483 127.660 121.223 -0.077 0.000 2.260 146 L HA 0.805 5.146 4.340 0.000 0.000 0.289 146 L C -0.054 176.784 176.870 -0.054 0.000 1.057 146 L CA 1.032 55.814 54.840 -0.096 0.000 0.811 146 L CB 1.151 43.125 42.059 -0.143 0.000 1.184 146 L HN 0.913 nan 8.230 nan 0.000 0.429 147 T N 1.572 116.097 114.554 -0.049 0.000 2.894 147 T HA 0.465 4.815 4.350 0.000 0.000 0.309 147 T C 0.189 174.932 174.700 0.073 0.000 1.208 147 T CA 0.041 62.182 62.100 0.069 0.000 1.016 147 T CB 1.378 70.292 68.868 0.076 0.000 1.192 147 T HN 0.631 nan 8.240 nan 0.000 0.491 148 S N 1.357 117.129 115.700 0.121 0.000 2.561 148 S HA 0.456 4.926 4.470 0.000 0.000 0.245 148 S C 1.538 176.219 174.600 0.136 0.000 1.001 148 S CA 0.307 58.574 58.200 0.112 0.000 1.002 148 S CB -0.185 63.070 63.200 0.091 0.000 0.805 148 S HN 1.949 nan 8.310 nan 0.000 0.458 149 G N 1.717 110.615 108.800 0.164 0.000 2.187 149 G HA2 -0.345 3.616 3.960 0.000 0.000 0.261 149 G HA3 -0.345 3.616 3.960 0.000 0.000 0.261 149 G C 0.352 175.327 174.900 0.124 0.000 1.000 149 G CA 0.241 45.434 45.100 0.155 0.000 0.718 149 G HN 0.704 nan 8.290 nan 0.000 0.519 150 Q N -2.664 117.213 119.800 0.129 0.000 2.489 150 Q HA -0.185 4.155 4.340 0.000 0.000 0.259 150 Q C 0.635 176.661 176.000 0.044 0.000 0.934 150 Q CA 1.759 57.599 55.803 0.061 0.000 1.131 150 Q CB -0.762 27.977 28.738 0.002 0.000 1.472 150 Q HN 0.622 nan 8.270 nan 0.000 0.560 151 K N -0.523 119.912 120.400 0.059 0.000 2.280 151 K HA 0.368 4.688 4.320 0.000 0.000 0.234 151 K C 1.339 177.970 176.600 0.051 0.000 1.028 151 K CA 0.288 56.603 56.287 0.046 0.000 0.882 151 K CB 0.969 33.498 32.500 0.047 0.000 1.194 151 K HN 0.072 nan 8.250 nan 0.000 0.458 152 S N -0.772 114.953 115.700 0.042 0.000 2.419 152 S HA -0.186 4.285 4.470 0.000 0.000 0.235 152 S C 0.314 174.948 174.600 0.056 0.000 1.019 152 S CA 1.370 59.596 58.200 0.043 0.000 0.982 152 S CB -0.539 62.681 63.200 0.034 0.000 0.789 152 S HN 0.702 nan 8.310 nan 0.000 0.490 153 D N -1.782 118.658 120.400 0.067 0.000 2.661 153 D HA 0.717 5.357 4.640 0.000 0.000 0.228 153 D C 0.526 176.900 176.300 0.122 0.000 1.183 153 D CA -0.388 53.666 54.000 0.090 0.000 0.844 153 D CB 1.266 42.120 40.800 0.090 0.000 1.555 153 D HN -0.005 nan 8.370 nan 0.000 0.453 154 A N 1.019 123.942 122.820 0.172 0.000 1.972 154 A HA -0.081 4.239 4.320 0.000 0.000 0.219 154 A C 1.917 179.722 177.584 0.368 0.000 1.169 154 A CA 0.827 53.028 52.037 0.273 0.000 0.635 154 A CB -0.811 18.322 19.000 0.223 0.000 0.810 154 A HN 0.670 nan 8.150 nan 0.000 0.446 155 L N -0.825 120.596 121.223 0.329 0.000 2.017 155 L HA -0.244 4.096 4.340 0.000 0.000 0.208 155 L C 2.857 179.695 176.870 -0.053 0.000 1.073 155 L CA 2.120 56.963 54.840 0.005 0.000 0.745 155 L CB -0.363 41.670 42.059 -0.044 0.000 0.894 155 L HN 0.634 nan 8.230 nan 0.000 0.432 156 Q N -0.552 119.254 119.800 0.010 0.000 2.170 156 Q HA -0.163 4.177 4.340 0.000 0.000 0.203 156 Q C 1.508 177.513 176.000 0.008 0.000 0.976 156 Q CA 1.542 57.342 55.803 -0.005 0.000 0.858 156 Q CB -0.092 28.656 28.738 0.016 0.000 0.907 156 Q HN 0.533 nan 8.270 nan 0.000 0.433 157 G N 0.056 108.885 108.800 0.049 0.000 3.434 157 G HA2 0.030 3.990 3.960 0.000 0.000 0.258 157 G HA3 0.030 3.990 3.960 0.000 0.000 0.258 157 G C 0.910 175.849 174.900 0.065 0.000 1.128 157 G CA -0.198 44.938 45.100 0.060 0.000 0.792 157 G HN 0.299 nan 8.290 nan 0.000 0.539 158 L N 1.992 123.228 121.223 0.022 0.000 2.046 158 L HA -0.092 4.248 4.340 0.000 0.000 0.208 158 L C 2.988 179.857 176.870 -0.003 0.000 1.077 158 L CA 2.602 57.437 54.840 -0.009 0.000 0.747 158 L CB -0.595 41.347 42.059 -0.194 0.000 0.896 158 L HN 0.293 nan 8.230 nan 0.000 0.432 159 S N -1.046 114.644 115.700 -0.017 0.000 2.382 159 S HA -0.249 4.221 4.470 0.000 0.000 0.228 159 S C 2.084 176.698 174.600 0.023 0.000 1.027 159 S CA 1.242 59.440 58.200 -0.003 0.000 0.991 159 S CB -0.527 62.667 63.200 -0.010 0.000 0.823 159 S HN 0.435 nan 8.310 nan 0.000 0.469 160 K N 1.696 122.117 120.400 0.035 0.000 2.057 160 K HA 0.173 4.493 4.320 0.000 0.000 0.206 160 K C 0.896 177.540 176.600 0.073 0.000 1.050 160 K CA 0.571 56.890 56.287 0.053 0.000 0.935 160 K CB -0.879 31.657 32.500 0.060 0.000 0.715 160 K HN 0.565 nan 8.250 nan 0.000 0.439 164 L N 1.706 122.983 121.223 0.090 0.000 2.042 164 L HA -0.092 4.248 4.340 0.000 0.000 0.210 164 L C 2.598 179.520 176.870 0.087 0.000 1.076 164 L CA 1.491 56.382 54.840 0.085 0.000 0.749 164 L CB -0.485 41.604 42.059 0.051 0.000 0.893 164 L HN 0.281 nan 8.230 nan 0.000 0.432 165 I N 0.071 120.681 120.570 0.066 0.000 2.335 165 I HA -0.276 3.894 4.170 0.000 0.000 0.251 165 I C 2.606 178.766 176.117 0.071 0.000 1.129 165 I CA 1.260 62.595 61.300 0.058 0.000 1.402 165 I CB -0.351 37.680 38.000 0.051 0.000 1.069 165 I HN 0.228 nan 8.210 nan 0.000 0.424 166 A N -0.722 122.146 122.820 0.080 0.000 2.081 166 A HA -0.153 4.167 4.320 0.000 0.000 0.214 166 A C 2.216 179.845 177.584 0.076 0.000 1.158 166 A CA 0.504 52.580 52.037 0.064 0.000 0.724 166 A CB -0.728 18.300 19.000 0.048 0.000 0.826 166 A HN 0.456 nan 8.150 nan 0.000 0.463 167 H N 1.421 120.507 119.070 0.027 0.000 2.289 167 H HA -0.139 4.417 4.556 0.000 0.000 0.296 167 H C 0.789 176.135 175.328 0.029 0.000 1.091 167 H CA 2.143 58.210 56.048 0.032 0.000 1.274 167 H CB 0.092 29.880 29.762 0.043 0.000 1.364 167 H HN 0.653 nan 8.280 nan 0.000 0.490 168 R N -1.294 119.359 120.500 0.256 0.000 2.826 168 R HA 0.192 4.532 4.340 0.000 0.000 0.269 168 R C -1.011 175.357 176.300 0.114 0.000 1.031 168 R CA -0.436 55.765 56.100 0.168 0.000 0.900 168 R CB 0.480 30.968 30.300 0.314 0.000 1.318 168 R HN -0.107 nan 8.270 nan 0.000 0.447 169 D N 0.079 120.522 120.400 0.072 0.000 2.463 169 D HA 0.233 4.873 4.640 0.000 0.000 0.224 169 D C 0.790 177.110 176.300 0.034 0.000 1.174 169 D CA 0.018 54.045 54.000 0.044 0.000 0.829 169 D CB 0.946 41.764 40.800 0.029 0.000 0.993 169 D HN 0.585 nan 8.370 nan 0.000 0.497 170 A N 2.475 125.322 122.820 0.046 0.000 2.974 170 A HA 0.087 4.407 4.320 0.000 0.000 0.295 170 A C -1.643 175.935 177.584 -0.010 0.000 1.068 170 A CA -0.052 51.996 52.037 0.018 0.000 1.333 170 A CB -1.420 17.589 19.000 0.016 0.000 1.196 170 A HN 0.076 nan 8.150 nan 0.000 0.597 171 P HA 0.253 nan 4.420 nan 0.000 0.272 171 P C -0.587 176.685 177.300 -0.047 0.000 1.230 171 P CA 0.043 63.115 63.100 -0.046 0.000 0.788 171 P CB 0.271 31.927 31.700 -0.073 0.000 0.949 172 I N 1.484 122.036 120.570 -0.031 0.000 2.692 172 I HA -0.003 4.167 4.170 0.000 0.000 0.284 172 I C 1.267 177.352 176.117 -0.053 0.000 1.159 172 I CA 0.019 61.304 61.300 -0.024 0.000 1.423 172 I CB 0.008 38.006 38.000 -0.003 0.000 1.380 172 I HN 0.149 nan 8.210 nan 0.000 0.580 176 G N -0.155 108.576 108.800 -0.115 0.000 2.704 176 G HA2 0.960 4.920 3.960 0.000 0.000 0.293 176 G HA3 0.960 4.920 3.960 0.000 0.000 0.293 176 G C -0.142 174.747 174.900 -0.019 0.000 1.421 176 G CA 0.379 45.444 45.100 -0.059 0.000 0.870 176 G HN 2.636 nan 8.290 nan 0.000 0.492 177 A N -0.962 121.883 122.820 0.042 0.000 2.420 177 A HA 0.481 4.801 4.320 0.000 0.000 0.654 177 A C 1.408 179.031 177.584 0.066 0.000 0.315 177 A CA 1.116 53.190 52.037 0.060 0.000 0.217 177 A CB -1.254 17.779 19.000 0.054 0.000 3.771 177 A HN 3.007 nan 8.150 nan 0.000 0.525 178 G N -0.449 108.396 108.800 0.075 0.000 2.159 178 G HA2 0.065 4.026 3.960 0.000 0.000 0.256 178 G HA3 0.065 4.026 3.960 0.000 0.000 0.256 178 G C 0.524 175.474 174.900 0.084 0.000 0.977 178 G CA 0.473 45.626 45.100 0.088 0.000 0.652 178 G HN 2.076 nan 8.290 nan 0.000 0.531 179 V N 2.194 122.108 119.914 -0.001 0.000 2.508 179 V HA 0.638 4.759 4.120 0.000 0.000 0.281 179 V C 0.844 176.938 176.094 0.000 0.000 1.041 179 V CA 0.718 62.971 62.300 -0.078 0.000 1.016 179 V CB 0.750 32.371 31.823 -0.336 0.000 0.984 179 V HN 0.819 nan 8.190 nan 0.000 0.478 180 R N 4.048 124.586 120.500 0.063 0.000 2.795 180 R HA 0.774 5.114 4.340 0.000 0.000 0.268 180 R C 0.841 177.191 176.300 0.083 0.000 1.041 180 R CA -0.267 55.869 56.100 0.060 0.000 0.927 180 R CB 1.333 31.677 30.300 0.073 0.000 1.235 180 R HN 0.429 nan 8.270 nan 0.000 0.463 181 A N 0.861 123.720 122.820 0.066 0.000 1.927 181 A HA -0.251 4.070 4.320 0.000 0.000 0.220 181 A C 1.652 179.305 177.584 0.115 0.000 1.185 181 A CA 2.184 54.267 52.037 0.076 0.000 0.639 181 A CB -0.822 18.210 19.000 0.054 0.000 0.820 181 A HN 0.829 nan 8.150 nan 0.000 0.451 182 E N 0.393 120.663 120.200 0.117 0.000 2.118 182 E HA -0.186 4.165 4.350 0.000 0.000 0.195 182 E C 1.314 178.039 176.600 0.207 0.000 0.992 182 E CA 1.644 58.131 56.400 0.146 0.000 0.804 182 E CB -0.246 29.526 29.700 0.122 0.000 0.741 182 E HN 0.963 nan 8.360 nan 0.000 0.458 183 N N -0.660 118.158 118.700 0.197 0.000 2.177 183 N HA 0.051 4.791 4.740 0.000 0.000 0.218 183 N C 1.194 176.798 175.510 0.157 0.000 1.182 183 N CA -0.106 53.057 53.050 0.189 0.000 0.882 183 N CB -0.308 38.330 38.487 0.252 0.000 1.052 183 N HN 0.082 nan 8.380 nan 0.000 0.519 184 L N 0.907 122.247 121.223 0.195 0.000 2.043 184 L HA -0.281 4.059 4.340 0.000 0.000 0.212 184 L C 2.344 179.282 176.870 0.113 0.000 1.075 184 L CA 2.317 57.285 54.840 0.214 0.000 0.752 184 L CB -0.439 41.694 42.059 0.122 0.000 0.891 184 L HN 0.464 nan 8.230 nan 0.000 0.432 185 H N -2.912 116.157 119.070 -0.001 0.000 2.422 185 H HA -0.216 4.340 4.556 0.000 0.000 0.298 185 H C 2.093 177.323 175.328 -0.164 0.000 1.098 185 H CA 1.721 57.695 56.048 -0.124 0.000 1.315 185 H CB -0.548 29.118 29.762 -0.160 0.000 1.382 185 H HN 0.427 nan 8.280 nan 0.000 0.523 186 H N 0.005 118.693 119.070 -0.636 0.000 2.321 186 H HA -0.104 4.452 4.556 0.000 0.000 0.300 186 H C 1.796 176.884 175.328 -0.399 0.000 1.087 186 H CA 1.692 57.422 56.048 -0.530 0.000 1.319 186 H CB -0.421 28.908 29.762 -0.722 0.000 1.379 186 H HN 0.458 nan 8.280 nan 0.000 0.501 187 F N 0.690 120.622 119.950 -0.030 0.000 2.186 187 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 187 F C 2.694 178.450 175.800 -0.073 0.000 1.090 187 F CA 0.499 58.480 58.000 -0.032 0.000 1.307 187 F CB -0.541 38.442 39.000 -0.028 0.000 1.019 187 F HN -0.008 nan 8.300 nan 0.000 0.489 188 L N -0.301 120.920 121.223 -0.002 0.000 2.027 188 L HA -0.207 4.133 4.340 0.000 0.000 0.206 188 L C 2.028 178.801 176.870 -0.161 0.000 1.074 188 L CA 1.222 55.915 54.840 -0.246 0.000 0.745 188 L CB -0.711 40.905 42.059 -0.738 0.000 0.898 188 L HN 0.073 nan 8.230 nan 0.000 0.433 189 D N 0.440 120.798 120.400 -0.069 0.000 2.178 189 D HA -0.138 4.502 4.640 0.000 0.000 0.201 189 D C 2.188 178.530 176.300 0.071 0.000 0.980 189 D CA 1.419 55.474 54.000 0.091 0.000 0.842 189 D CB 0.005 40.863 40.800 0.096 0.000 0.948 189 D HN 0.301 nan 8.370 nan 0.000 0.472 190 A N -0.072 122.767 122.820 0.031 0.000 2.067 190 A HA 0.231 4.551 4.320 0.000 0.000 0.219 190 A C 1.839 179.458 177.584 0.059 0.000 1.158 190 A CA 1.632 53.689 52.037 0.034 0.000 0.661 190 A CB -0.296 18.707 19.000 0.006 0.000 0.801 190 A HN 0.316 nan 8.150 nan 0.000 0.452 191 G N -1.930 106.913 108.800 0.073 0.000 2.131 191 G HA2 -0.142 3.818 3.960 0.000 0.000 0.201 191 G HA3 -0.142 3.818 3.960 0.000 0.000 0.201 191 G C 0.056 175.002 174.900 0.076 0.000 1.000 191 G CA -0.059 45.089 45.100 0.081 0.000 0.680 191 G HN 0.785 nan 8.290 nan 0.000 0.514 192 V N 1.521 121.487 119.914 0.087 0.000 2.572 192 V HA 0.232 4.353 4.120 0.000 0.000 0.291 192 V C 2.006 178.136 176.094 0.060 0.000 1.039 192 V CA 0.344 62.697 62.300 0.087 0.000 1.055 192 V CB 1.327 33.234 31.823 0.140 0.000 0.969 192 V HN 0.307 nan 8.190 nan 0.000 0.482 193 L N 3.025 124.275 121.223 0.044 0.000 2.179 193 L HA 0.164 4.504 4.340 0.000 0.000 0.208 193 L C 0.815 177.699 176.870 0.024 0.000 1.096 193 L CA 1.130 55.991 54.840 0.035 0.000 0.779 193 L CB -0.000 42.076 42.059 0.029 0.000 0.922 193 L HN 0.699 nan 8.230 nan 0.000 0.443 194 E N -0.758 119.451 120.200 0.014 0.000 2.314 194 E HA 0.493 4.843 4.350 0.000 0.000 0.272 194 E C -1.465 175.124 176.600 -0.019 0.000 0.884 194 E CA -0.390 56.010 56.400 0.001 0.000 0.753 194 E CB 3.516 33.219 29.700 0.005 0.000 1.213 194 E HN -0.223 nan 8.360 nan 0.000 0.432 195 V N 2.244 122.138 119.914 -0.034 0.000 2.876 195 V HA 0.378 4.498 4.120 0.000 0.000 0.312 195 V C -1.392 174.685 176.094 -0.029 0.000 1.085 195 V CA -0.473 61.778 62.300 -0.082 0.000 0.945 195 V CB 1.946 33.688 31.823 -0.135 0.000 1.017 195 V HN 0.760 nan 8.190 nan 0.000 0.428 196 H N 4.154 123.135 119.070 -0.148 0.000 2.538 196 H HA 0.758 5.314 4.556 0.000 0.000 0.353 196 H C -1.278 173.987 175.328 -0.104 0.000 1.109 196 H CA 0.027 56.012 56.048 -0.104 0.000 1.192 196 H CB 2.035 31.750 29.762 -0.079 0.000 1.555 196 H HN 0.730 nan 8.280 nan 0.000 0.518 197 S N 2.142 117.563 115.700 -0.465 0.000 2.537 197 S HA 0.224 4.694 4.470 0.000 0.000 0.270 197 S C 0.625 175.038 174.600 -0.311 0.000 1.142 197 S CA -0.037 58.005 58.200 -0.264 0.000 0.870 197 S CB 1.186 64.308 63.200 -0.130 0.000 1.112 197 S HN 0.748 nan 8.310 nan 0.000 0.466 198 S N 2.895 118.538 115.700 -0.095 0.000 2.478 198 S HA 0.312 4.782 4.470 0.000 0.000 0.222 198 S C 1.291 175.925 174.600 0.056 0.000 1.008 198 S CA 0.619 58.840 58.200 0.036 0.000 0.928 198 S CB -0.583 62.750 63.200 0.221 0.000 0.781 198 S HN 2.178 nan 8.310 nan 0.000 0.518 199 A N 0.863 123.696 122.820 0.022 0.000 2.409 199 A HA 0.123 4.443 4.320 0.000 0.000 0.290 199 A C 0.768 178.328 177.584 -0.040 0.000 1.440 199 A CA 0.880 52.914 52.037 -0.004 0.000 0.775 199 A CB -1.872 17.107 19.000 -0.036 0.000 1.069 199 A HN 1.255 nan 8.150 nan 0.000 0.389 200 G N -2.072 106.707 108.800 -0.035 0.000 3.105 200 G HA2 1.064 5.024 3.960 0.000 0.000 0.277 200 G HA3 1.064 5.024 3.960 0.000 0.000 0.277 200 G C -0.474 174.175 174.900 -0.418 0.000 1.375 200 G CA -0.037 44.853 45.100 -0.350 0.000 0.962 200 G HN 2.074 nan 8.290 nan 0.000 0.541 201 A N -1.738 120.595 122.820 -0.812 0.000 2.612 201 A HA 0.614 4.934 4.320 0.000 0.000 0.293 201 A C -2.235 175.027 177.584 -0.537 0.000 1.075 201 A CA -0.750 51.039 52.037 -0.413 0.000 0.680 201 A CB 0.703 19.615 19.000 -0.148 0.000 1.279 201 A HN 0.628 nan 8.150 nan 0.000 0.411 202 W N 1.486 122.754 121.300 -0.053 0.000 2.345 202 W HA 0.511 5.171 4.660 0.001 0.000 0.308 202 W C 0.788 177.296 176.519 -0.018 0.000 1.273 202 W CA 0.443 57.804 57.345 0.026 0.000 1.243 202 W CB 0.988 30.515 29.460 0.111 0.000 1.260 202 W HN 0.775 nan 8.180 nan 0.000 0.509 203 Q N 3.103 123.000 119.800 0.161 0.000 2.241 203 Q HA 0.610 4.950 4.340 0.000 0.000 0.254 203 Q C -0.013 176.081 176.000 0.156 0.000 0.917 203 Q CA -0.626 55.238 55.803 0.102 0.000 0.919 203 Q CB 1.290 30.040 28.738 0.021 0.000 1.237 203 Q HN 0.589 nan 8.270 nan 0.000 0.434 204 A N 2.906 125.798 122.820 0.120 0.000 2.445 204 A HA 0.198 4.519 4.320 0.000 0.000 0.242 204 A C 0.079 177.740 177.584 0.128 0.000 1.075 204 A CA 0.002 52.114 52.037 0.124 0.000 0.777 204 A CB 0.702 19.753 19.000 0.085 0.000 1.013 204 A HN 0.761 nan 8.150 nan 0.000 0.493 205 S N 2.362 118.165 115.700 0.172 0.000 2.564 205 S HA 0.438 4.908 4.470 0.000 0.000 0.278 205 S C -1.401 173.288 174.600 0.148 0.000 1.333 205 S CA -0.989 57.318 58.200 0.179 0.000 1.048 205 S CB -0.009 63.365 63.200 0.289 0.000 0.900 205 S HN 0.690 nan 8.310 nan 0.000 0.505 209 Y N 1.292 121.617 120.300 0.040 0.000 2.386 209 Y HA 0.598 5.148 4.550 0.000 0.000 0.334 209 Y C -0.985 174.950 175.900 0.058 0.000 1.002 209 Y CA -0.547 57.574 58.100 0.035 0.000 1.068 209 Y CB 1.281 39.765 38.460 0.040 0.000 1.203 209 Y HN -0.111 nan 8.280 nan 0.000 0.443 226 S N 0.761 116.564 115.700 0.171 0.000 2.579 226 S HA 0.853 5.323 4.470 0.000 0.000 0.272 226 S C -0.896 173.929 174.600 0.375 0.000 1.141 226 S CA -1.154 57.208 58.200 0.270 0.000 0.843 226 S CB 2.552 65.905 63.200 0.255 0.000 1.122 226 S HN 0.362 nan 8.310 nan 0.000 0.468 227 R N 0.649 121.391 120.500 0.402 0.000 2.604 227 R HA 0.369 4.709 4.340 0.000 0.000 0.281 227 R C -1.935 174.367 176.300 0.003 0.000 1.020 227 R CA -0.729 55.510 56.100 0.233 0.000 0.899 227 R CB 1.592 31.951 30.300 0.098 0.000 1.205 227 R HN 0.635 nan 8.270 nan 0.000 0.450 228 Y N 4.139 124.119 120.300 -0.533 0.000 2.383 228 Y HA 0.395 4.945 4.550 0.000 0.000 0.344 228 Y C -0.415 175.245 175.900 -0.400 0.000 0.986 228 Y CA -0.721 56.843 58.100 -0.894 0.000 1.175 228 Y CB 0.527 38.069 38.460 -1.530 0.000 1.152 228 Y HN 0.583 nan 8.280 nan 0.000 0.511 229 I N 4.248 124.414 120.570 -0.673 0.000 2.892 229 I HA 0.639 4.810 4.170 0.000 0.000 0.306 229 I C -1.155 174.701 176.117 -0.435 0.000 1.078 229 I CA -1.280 59.798 61.300 -0.370 0.000 1.032 229 I CB 1.262 39.137 38.000 -0.208 0.000 1.229 229 I HN 0.310 nan 8.210 nan 0.000 0.435 230 V N 2.663 122.450 119.914 -0.213 0.000 2.775 230 V HA 0.286 4.406 4.120 0.000 0.000 0.299 230 V C -0.506 175.502 176.094 -0.143 0.000 1.062 230 V CA 0.024 62.228 62.300 -0.160 0.000 1.063 230 V CB 1.182 32.961 31.823 -0.074 0.000 0.994 230 V HN 0.935 nan 8.190 nan 0.000 0.483 231 D N 4.180 124.509 120.400 -0.120 0.000 2.443 231 D HA 0.343 4.983 4.640 0.000 0.000 0.221 231 D C 0.993 177.259 176.300 -0.057 0.000 1.097 231 D CA 0.400 54.349 54.000 -0.085 0.000 0.865 231 D CB 1.318 42.074 40.800 -0.073 0.000 1.034 231 D HN 0.687 nan 8.370 nan 0.000 0.511 232 G N 2.943 111.714 108.800 -0.048 0.000 2.432 232 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 232 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 232 G C 1.353 176.237 174.900 -0.027 0.000 1.135 232 G CA 0.925 46.003 45.100 -0.036 0.000 0.767 232 G HN 0.576 nan 8.290 nan 0.000 0.550 233 A N 1.109 123.915 122.820 -0.024 0.000 1.898 233 A HA 0.351 4.671 4.320 0.000 0.000 0.216 233 A C 2.809 180.385 177.584 -0.012 0.000 1.181 233 A CA 2.025 54.053 52.037 -0.015 0.000 0.620 233 A CB -0.719 18.274 19.000 -0.012 0.000 0.819 233 A HN 0.701 nan 8.150 nan 0.000 0.442 234 A N -0.458 122.352 122.820 -0.016 0.000 1.902 234 A HA -0.002 4.319 4.320 0.000 0.000 0.217 234 A C 2.218 179.794 177.584 -0.013 0.000 1.181 234 A CA 1.771 53.802 52.037 -0.010 0.000 0.623 234 A CB -0.954 18.038 19.000 -0.013 0.000 0.818 234 A HN 0.377 nan 8.150 nan 0.000 0.443 235 V N -0.102 119.798 119.914 -0.024 0.000 2.332 235 V HA -0.272 3.849 4.120 0.000 0.000 0.248 235 V C 3.053 179.136 176.094 -0.018 0.000 1.055 235 V CA 2.032 64.316 62.300 -0.028 0.000 1.038 235 V CB -1.244 30.557 31.823 -0.037 0.000 0.651 235 V HN 0.621 nan 8.190 nan 0.000 0.450 236 A N -0.679 122.133 122.820 -0.014 0.000 1.898 236 A HA -0.172 4.148 4.320 0.000 0.000 0.216 236 A C 1.588 179.172 177.584 -0.000 0.000 1.181 236 A CA 1.178 53.211 52.037 -0.008 0.000 0.620 236 A CB -0.334 18.662 19.000 -0.007 0.000 0.819 236 A HN 0.649 nan 8.150 nan 0.000 0.442 240 G N 1.821 110.633 108.800 0.019 0.000 2.421 240 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 240 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 240 G C 1.498 176.421 174.900 0.038 0.000 1.171 240 G CA 1.297 46.411 45.100 0.024 0.000 0.775 240 G HN 0.239 nan 8.290 nan 0.000 0.543 241 I N 0.585 121.181 120.570 0.043 0.000 2.208 241 I HA -0.189 3.981 4.170 0.000 0.000 0.245 241 I C 2.700 178.868 176.117 0.085 0.000 1.097 241 I CA 0.911 62.249 61.300 0.062 0.000 1.363 241 I CB -0.229 37.808 38.000 0.063 0.000 1.051 241 I HN 0.172 nan 8.210 nan 0.000 0.413 242 I N 0.518 121.128 120.570 0.065 0.000 2.179 242 I HA -0.289 3.882 4.170 0.000 0.000 0.242 242 I C 2.510 178.691 176.117 0.106 0.000 1.088 242 I CA 1.563 62.910 61.300 0.079 0.000 1.357 242 I CB -0.410 37.616 38.000 0.044 0.000 1.051 242 I HN 0.245 nan 8.210 nan 0.000 0.409 243 E N 0.604 120.845 120.200 0.068 0.000 2.038 243 E HA -0.232 4.118 4.350 0.000 0.000 0.195 243 E C 2.365 179.001 176.600 0.060 0.000 1.000 243 E CA 1.175 57.608 56.400 0.054 0.000 0.803 243 E CB -0.098 29.622 29.700 0.033 0.000 0.750 243 E HN 0.401 nan 8.360 nan 0.000 0.448 244 R N -0.263 120.274 120.500 0.063 0.000 2.120 244 R HA -0.158 4.182 4.340 0.000 0.000 0.234 244 R C 2.320 178.661 176.300 0.068 0.000 1.123 244 R CA 1.323 57.454 56.100 0.052 0.000 0.975 244 R CB -0.412 29.915 30.300 0.045 0.000 0.866 244 R HN 0.289 nan 8.270 nan 0.000 0.446 245 H N 1.901 120.982 119.070 0.018 0.000 2.265 245 H HA -0.166 4.390 4.556 0.001 0.000 0.295 245 H C 1.485 176.824 175.328 0.019 0.000 1.084 245 H CA 2.299 58.361 56.048 0.023 0.000 1.261 245 H CB 0.039 29.824 29.762 0.038 0.000 1.360 245 H HN 0.143 nan 8.280 nan 0.000 0.487 246 Q N -0.545 119.231 119.800 -0.041 0.000 2.247 246 Q HA 0.368 4.708 4.340 0.000 0.000 0.205 246 Q C 0.961 176.928 176.000 -0.055 0.000 0.896 246 Q CA 0.517 56.263 55.803 -0.095 0.000 0.950 246 Q CB 0.261 29.006 28.738 0.012 0.000 1.054 246 Q HN 0.455 nan 8.270 nan 0.000 0.482 247 A N -0.353 122.440 122.820 -0.044 0.000 2.312 247 A HA 0.164 4.485 4.320 0.000 0.000 0.215 247 A C 0.837 178.401 177.584 -0.034 0.000 1.256 247 A CA -0.296 51.725 52.037 -0.026 0.000 0.966 247 A CB 0.087 19.084 19.000 -0.004 0.000 1.053 247 A HN 0.223 nan 8.150 nan 0.000 0.510 248 K N 0.000 120.369 120.400 -0.051 0.000 2.780 248 K HA 0.000 4.320 4.320 0.000 0.000 0.191 248 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 248 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 248 K HN 0.000 nan 8.250 nan 0.000 0.543