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 1krr_1_A DATA FIRST_RESID 2 DATA SEQUENCE NMPMTERIRA GKLFTDMCEG LPEKRLRGKT LMYEFNHSHP SEVEKRESLI DATA SEQUENCE KEMFATVGEN AWVEPPVYFS YGSNIHIGRN FYANFNLTIV DDYTVTIGDN DATA SEQUENCE VLIAPNVTLS VTGHPVHHEL RKNGEMYSFP ITIGNNVWIG SHVVINPGVT DATA SEQUENCE IGDNSVIGAG SIVTKDIPPN VVAAGVPCRV IREINDRDKH YYFKDYKVES 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.507 175.510 -0.005 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 2 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 3 M N 3.318 122.915 119.600 -0.005 0.000 2.355 3 M HA 0.270 4.751 4.480 0.002 0.000 0.232 3 M C -2.688 173.602 176.300 -0.016 0.000 0.988 3 M CA -1.067 54.224 55.300 -0.014 0.000 0.931 3 M CB 1.917 34.507 32.600 -0.016 0.000 2.294 3 M HN 0.279 nan 8.290 nan 0.000 0.459 4 P HA 0.109 nan 4.420 nan 0.000 0.272 4 P C 0.690 177.965 177.300 -0.041 0.000 1.243 4 P CA -0.274 62.810 63.100 -0.027 0.000 0.803 4 P CB 0.504 32.182 31.700 -0.037 0.000 0.974 5 M N -0.375 119.206 119.600 -0.032 0.000 2.319 5 M HA -0.070 4.411 4.480 0.002 0.000 0.265 5 M C 1.778 177.964 176.300 -0.190 0.000 1.068 5 M CA 1.587 56.860 55.300 -0.045 0.000 1.118 5 M CB -1.990 30.628 32.600 0.029 0.000 1.395 5 M HN 0.315 nan 8.290 nan 0.000 0.435 6 T N 0.489 114.944 114.554 -0.165 0.000 2.708 6 T HA -0.157 4.194 4.350 0.002 0.000 0.266 6 T C 1.792 176.336 174.700 -0.261 0.000 1.037 6 T CA 1.533 63.499 62.100 -0.223 0.000 1.146 6 T CB -0.084 68.699 68.868 -0.142 0.000 0.865 6 T HN 0.432 nan 8.240 nan 0.000 0.435 7 E N 0.276 120.369 120.200 -0.180 0.000 2.208 7 E HA -0.000 4.351 4.350 0.002 0.000 0.193 7 E C 2.529 179.018 176.600 -0.186 0.000 0.988 7 E CA 0.529 56.834 56.400 -0.158 0.000 0.828 7 E CB 0.073 29.718 29.700 -0.093 0.000 0.763 7 E HN 0.342 nan 8.360 nan 0.000 0.478 8 R N 0.170 120.559 120.500 -0.185 0.000 2.092 8 R HA -0.060 4.281 4.340 0.002 0.000 0.231 8 R C 2.276 178.404 176.300 -0.287 0.000 1.119 8 R CA 1.010 57.020 56.100 -0.150 0.000 0.970 8 R CB -0.254 30.024 30.300 -0.037 0.000 0.864 8 R HN 0.229 nan 8.270 nan 0.000 0.440 9 I N 0.226 120.449 120.570 -0.578 0.000 2.252 9 I HA -0.245 3.926 4.170 0.002 0.000 0.245 9 I C 2.618 178.230 176.117 -0.843 0.000 1.102 9 I CA 1.244 61.999 61.300 -0.908 0.000 1.385 9 I CB -0.284 36.949 38.000 -1.277 0.000 1.064 9 I HN 0.086 nan 8.210 nan 0.000 0.414 10 R N 0.811 120.890 120.500 -0.700 0.000 2.096 10 R HA -0.097 4.244 4.340 0.002 0.000 0.235 10 R C 2.290 178.454 176.300 -0.226 0.000 1.127 10 R CA 1.426 57.230 56.100 -0.492 0.000 0.968 10 R CB -0.227 29.923 30.300 -0.250 0.000 0.861 10 R HN 0.378 nan 8.270 nan 0.000 0.440 11 A N -0.767 121.936 122.820 -0.196 0.000 2.167 11 A HA 0.137 4.458 4.320 0.002 0.000 0.214 11 A C 1.472 179.017 177.584 -0.065 0.000 1.151 11 A CA 1.030 53.016 52.037 -0.085 0.000 0.735 11 A CB -0.158 18.805 19.000 -0.061 0.000 0.802 11 A HN 0.516 nan 8.150 nan 0.000 0.467 12 G N -0.939 107.742 108.800 -0.199 0.000 2.176 12 G HA2 -0.265 3.696 3.960 0.002 0.000 0.253 12 G HA3 -0.265 3.696 3.960 0.002 0.000 0.253 12 G C 0.278 175.110 174.900 -0.113 0.000 0.979 12 G CA 0.583 45.486 45.100 -0.329 0.000 0.641 12 G HN 0.610 nan 8.290 nan 0.000 0.530 13 K N -0.022 120.367 120.400 -0.017 0.000 2.138 13 K HA 0.635 4.956 4.320 0.002 0.000 0.251 13 K C 1.118 177.823 176.600 0.176 0.000 1.015 13 K CA -0.713 55.621 56.287 0.078 0.000 0.917 13 K CB 0.785 33.316 32.500 0.052 0.000 1.021 13 K HN 0.212 nan 8.250 nan 0.000 0.485 14 L N 2.361 123.691 121.223 0.178 0.000 2.483 14 L HA 0.210 4.552 4.340 0.002 0.000 0.275 14 L C 0.012 177.020 176.870 0.231 0.000 1.220 14 L CA 0.136 55.082 54.840 0.176 0.000 0.833 14 L CB -0.292 41.836 42.059 0.115 0.000 1.102 14 L HN 0.605 nan 8.230 nan 0.000 0.490 15 F N -0.848 119.111 119.950 0.015 0.000 2.831 15 F HA 0.770 5.299 4.527 0.002 0.000 0.318 15 F C -0.772 175.037 175.800 0.016 0.000 1.174 15 F CA -0.939 57.059 58.000 -0.004 0.000 0.918 15 F CB 1.603 40.576 39.000 -0.045 0.000 1.364 15 F HN 0.414 nan 8.300 nan 0.000 0.475 16 T N -1.708 112.945 114.554 0.164 0.000 2.916 16 T HA 0.489 4.840 4.350 0.002 0.000 0.305 16 T C -1.383 173.467 174.700 0.250 0.000 1.119 16 T CA -0.512 61.625 62.100 0.062 0.000 1.008 16 T CB 1.826 70.717 68.868 0.039 0.000 1.129 16 T HN 0.797 nan 8.240 nan 0.000 0.480 17 D N 1.691 122.217 120.400 0.210 0.000 2.755 17 D HA 0.186 4.827 4.640 0.002 0.000 0.257 17 D C 0.398 176.788 176.300 0.150 0.000 1.291 17 D CA -0.613 53.531 54.000 0.239 0.000 0.836 17 D CB 0.151 41.151 40.800 0.334 0.000 1.059 17 D HN 0.351 nan 8.370 nan 0.000 0.486 18 M N 1.030 120.693 119.600 0.104 0.000 2.859 18 M HA 0.268 4.749 4.480 0.002 0.000 0.297 18 M C -0.296 176.041 176.300 0.062 0.000 1.268 18 M CA -0.393 54.950 55.300 0.072 0.000 1.003 18 M CB -0.643 31.988 32.600 0.050 0.000 1.308 18 M HN 0.399 nan 8.290 nan 0.000 0.502 19 C N -3.235 116.108 119.300 0.071 0.000 3.249 19 C HA 0.491 4.952 4.460 0.002 0.000 0.350 19 C C 0.314 175.334 174.990 0.050 0.000 1.431 19 C CA -0.877 58.173 59.018 0.053 0.000 1.209 19 C CB 1.489 29.255 27.740 0.044 0.000 1.546 19 C HN 0.728 nan 8.230 nan 0.000 0.450 20 E N -0.043 120.177 120.200 0.032 0.000 2.791 20 E HA -0.132 4.219 4.350 0.002 0.000 0.271 20 E C 1.186 177.802 176.600 0.026 0.000 1.044 20 E CA 1.373 57.785 56.400 0.019 0.000 0.814 20 E CB -1.760 27.942 29.700 0.004 0.000 1.400 20 E HN 2.469 nan 8.360 nan 0.000 0.423 21 G N -0.520 108.304 108.800 0.040 0.000 2.212 21 G HA2 -0.412 3.549 3.960 0.002 0.000 0.266 21 G HA3 -0.412 3.549 3.960 0.002 0.000 0.266 21 G C 0.913 175.865 174.900 0.086 0.000 0.978 21 G CA 0.607 45.737 45.100 0.051 0.000 0.632 21 G HN 0.287 nan 8.290 nan 0.000 0.537 22 L N 0.711 121.999 121.223 0.108 0.000 1.971 22 L HA -0.105 4.236 4.340 0.002 0.000 0.215 22 L C 0.622 177.624 176.870 0.220 0.000 1.072 22 L CA 2.492 57.458 54.840 0.210 0.000 0.758 22 L CB -1.502 40.688 42.059 0.218 0.000 0.889 22 L HN 0.208 nan 8.230 nan 0.000 0.433 23 P HA -0.218 nan 4.420 nan 0.000 0.217 23 P C 1.254 178.592 177.300 0.063 0.000 1.158 23 P CA 1.537 64.683 63.100 0.077 0.000 0.887 23 P CB 0.037 31.770 31.700 0.056 0.000 0.792 24 E N -0.914 119.328 120.200 0.071 0.000 2.150 24 E HA -0.151 4.200 4.350 0.002 0.000 0.193 24 E C 1.971 178.618 176.600 0.079 0.000 0.985 24 E CA 0.957 57.392 56.400 0.058 0.000 0.814 24 E CB -0.373 29.355 29.700 0.047 0.000 0.752 24 E HN 0.208 nan 8.360 nan 0.000 0.466 25 K N 0.534 121.012 120.400 0.130 0.000 2.057 25 K HA -0.070 4.251 4.320 0.002 0.000 0.206 25 K C 2.105 178.807 176.600 0.170 0.000 1.050 25 K CA 0.977 57.373 56.287 0.182 0.000 0.935 25 K CB 0.093 32.761 32.500 0.279 0.000 0.715 25 K HN -0.070 nan 8.250 nan 0.000 0.439 26 R N 0.245 120.792 120.500 0.078 0.000 2.091 26 R HA -0.170 4.171 4.340 0.002 0.000 0.238 26 R C 2.321 178.606 176.300 -0.026 0.000 1.136 26 R CA 1.479 57.492 56.100 -0.146 0.000 0.959 26 R CB -0.388 29.751 30.300 -0.268 0.000 0.856 26 R HN 0.172 nan 8.270 nan 0.000 0.437 27 L N 0.945 122.173 121.223 0.008 0.000 2.046 27 L HA -0.217 4.124 4.340 0.002 0.000 0.208 27 L C 2.812 179.707 176.870 0.042 0.000 1.077 27 L CA 2.403 57.253 54.840 0.017 0.000 0.747 27 L CB -0.679 41.388 42.059 0.013 0.000 0.896 27 L HN 0.075 nan 8.230 nan 0.000 0.432 28 R N -0.159 120.375 120.500 0.057 0.000 2.083 28 R HA -0.074 4.267 4.340 0.002 0.000 0.237 28 R C 2.241 178.597 176.300 0.093 0.000 1.137 28 R CA 1.775 57.914 56.100 0.065 0.000 0.951 28 R CB -2.414 27.924 30.300 0.063 0.000 0.851 28 R HN 0.625 nan 8.270 nan 0.000 0.434 29 G N 0.827 109.706 108.800 0.131 0.000 2.402 29 G HA2 -0.199 3.762 3.960 0.002 0.000 0.216 29 G HA3 -0.199 3.762 3.960 0.002 0.000 0.216 29 G C 1.678 176.755 174.900 0.295 0.000 1.162 29 G CA 0.806 46.048 45.100 0.238 0.000 0.777 29 G HN 0.584 nan 8.290 nan 0.000 0.539 30 K N 0.094 120.591 120.400 0.162 0.000 2.439 30 K HA 0.020 4.341 4.320 0.002 0.000 0.197 30 K C 2.470 179.132 176.600 0.103 0.000 1.041 30 K CA 0.974 57.307 56.287 0.076 0.000 0.970 30 K CB -0.005 32.512 32.500 0.029 0.000 0.773 30 K HN 0.180 nan 8.250 nan 0.000 0.479 31 T N 1.720 116.336 114.554 0.104 0.000 2.851 31 T HA -0.001 4.350 4.350 0.002 0.000 0.262 31 T C 1.808 176.605 174.700 0.163 0.000 1.043 31 T CA 0.817 62.983 62.100 0.109 0.000 1.140 31 T CB -0.014 68.894 68.868 0.066 0.000 0.872 31 T HN 0.099 nan 8.240 nan 0.000 0.446 32 L N 0.657 121.964 121.223 0.141 0.000 2.156 32 L HA 0.046 4.387 4.340 0.002 0.000 0.208 32 L C 2.608 179.571 176.870 0.155 0.000 1.095 32 L CA 0.926 55.846 54.840 0.134 0.000 0.770 32 L CB -0.548 41.563 42.059 0.088 0.000 0.914 32 L HN 0.297 nan 8.230 nan 0.000 0.439 33 M N -0.776 118.904 119.600 0.133 0.000 2.065 33 M HA -0.307 4.174 4.480 0.002 0.000 0.259 33 M C 2.483 178.836 176.300 0.089 0.000 1.069 33 M CA 2.034 57.326 55.300 -0.013 0.000 1.110 33 M CB -0.375 32.027 32.600 -0.331 0.000 1.328 33 M HN 0.181 nan 8.290 nan 0.000 0.405 34 Y N 1.361 121.692 120.300 0.050 0.000 2.081 34 Y HA -0.309 4.242 4.550 0.002 0.000 0.280 34 Y C 1.991 178.000 175.900 0.182 0.000 1.163 34 Y CA 2.607 60.789 58.100 0.137 0.000 1.135 34 Y CB -0.489 38.020 38.460 0.081 0.000 0.970 34 Y HN 0.418 nan 8.280 nan 0.000 0.498 35 E N -0.805 119.525 120.200 0.217 0.000 2.118 35 E HA -0.255 4.096 4.350 0.002 0.000 0.195 35 E C 2.022 178.650 176.600 0.046 0.000 0.992 35 E CA 1.444 57.914 56.400 0.117 0.000 0.804 35 E CB -0.516 29.283 29.700 0.165 0.000 0.741 35 E HN 0.566 nan 8.360 nan 0.000 0.458 36 F N 2.328 122.238 119.950 -0.066 0.000 2.084 36 F HA -0.157 4.371 4.527 0.002 0.000 0.296 36 F C 1.892 177.586 175.800 -0.176 0.000 1.111 36 F CA 1.348 59.283 58.000 -0.109 0.000 1.224 36 F CB -0.093 38.831 39.000 -0.126 0.000 0.991 36 F HN -0.100 nan 8.300 nan 0.000 0.471 37 N N -0.531 118.111 118.700 -0.097 0.000 2.289 37 N HA -0.161 4.580 4.740 0.002 0.000 0.184 37 N C 1.132 176.308 175.510 -0.557 0.000 1.016 37 N CA 1.254 54.105 53.050 -0.333 0.000 0.872 37 N CB -0.585 37.706 38.487 -0.327 0.000 0.973 37 N HN 0.497 nan 8.380 nan 0.000 0.433 38 H N -0.684 118.162 119.070 -0.372 0.000 2.505 38 H HA 0.184 4.741 4.556 0.002 0.000 0.289 38 H C 0.279 175.478 175.328 -0.215 0.000 1.052 38 H CA -0.153 55.696 56.048 -0.333 0.000 1.156 38 H CB 0.277 29.724 29.762 -0.525 0.000 1.507 38 H HN 0.107 nan 8.280 nan 0.000 0.548 39 S N 0.374 115.970 115.700 -0.173 0.000 2.584 39 S HA 0.031 4.502 4.470 0.002 0.000 0.273 39 S C 0.096 174.648 174.600 -0.081 0.000 1.311 39 S CA -0.692 57.443 58.200 -0.107 0.000 1.034 39 S CB 1.587 64.681 63.200 -0.176 0.000 0.939 39 S HN 0.375 nan 8.310 nan 0.000 0.513 40 H N 3.337 122.363 119.070 -0.072 0.000 2.764 40 H HA 0.169 4.726 4.556 0.002 0.000 0.341 40 H C -1.511 173.793 175.328 -0.040 0.000 1.072 40 H CA -1.414 54.607 56.048 -0.045 0.000 1.444 40 H CB 1.211 30.962 29.762 -0.020 0.000 1.458 40 H HN 0.509 nan 8.280 nan 0.000 0.572 41 P HA -0.169 nan 4.420 nan 0.000 0.222 41 P C 1.182 178.498 177.300 0.027 0.000 1.142 41 P CA 1.372 64.395 63.100 -0.128 0.000 0.788 41 P CB 0.125 31.720 31.700 -0.174 0.000 0.767 42 S N -1.315 114.488 115.700 0.171 0.000 2.501 42 S HA 0.019 4.490 4.470 0.002 0.000 0.220 42 S C 1.115 175.787 174.600 0.119 0.000 0.997 42 S CA -0.045 58.257 58.200 0.170 0.000 0.919 42 S CB -0.781 62.560 63.200 0.236 0.000 0.778 42 S HN 0.160 nan 8.310 nan 0.000 0.523 43 E N 1.995 122.268 120.200 0.123 0.000 2.860 43 E HA 0.131 4.482 4.350 0.002 0.000 0.318 43 E C 0.683 177.335 176.600 0.087 0.000 1.481 43 E CA -0.269 56.180 56.400 0.083 0.000 1.613 43 E CB -0.053 29.687 29.700 0.067 0.000 1.279 43 E HN 0.316 nan 8.360 nan 0.000 0.489 44 V N 1.281 121.249 119.914 0.091 0.000 2.233 44 V HA -0.321 3.800 4.120 0.002 0.000 0.247 44 V C 1.850 178.022 176.094 0.131 0.000 1.050 44 V CA 1.948 64.316 62.300 0.114 0.000 1.010 44 V CB -0.302 31.551 31.823 0.051 0.000 0.637 44 V HN 0.388 nan 8.190 nan 0.000 0.444 45 E N 0.285 120.539 120.200 0.090 0.000 2.033 45 E HA -0.271 4.080 4.350 0.002 0.000 0.199 45 E C 2.144 178.809 176.600 0.108 0.000 1.011 45 E CA 1.656 58.110 56.400 0.089 0.000 0.815 45 E CB -0.456 29.281 29.700 0.061 0.000 0.755 45 E HN 0.401 nan 8.360 nan 0.000 0.451 46 K N 1.068 121.524 120.400 0.093 0.000 2.059 46 K HA -0.153 4.168 4.320 0.002 0.000 0.212 46 K C 1.949 178.631 176.600 0.138 0.000 1.050 46 K CA 1.650 57.994 56.287 0.095 0.000 0.927 46 K CB -0.142 32.401 32.500 0.073 0.000 0.714 46 K HN 0.017 nan 8.250 nan 0.000 0.447 47 R N 0.102 120.697 120.500 0.158 0.000 2.105 47 R HA -0.126 4.215 4.340 0.002 0.000 0.239 47 R C 2.367 178.869 176.300 0.336 0.000 1.135 47 R CA 1.726 57.971 56.100 0.243 0.000 0.967 47 R CB -0.244 30.178 30.300 0.202 0.000 0.861 47 R HN 0.426 nan 8.270 nan 0.000 0.442 48 E N 0.195 120.568 120.200 0.289 0.000 2.072 48 E HA -0.130 4.221 4.350 0.002 0.000 0.190 48 E C 2.099 178.797 176.600 0.164 0.000 0.982 48 E CA 1.520 58.078 56.400 0.263 0.000 0.803 48 E CB 0.115 29.951 29.700 0.225 0.000 0.755 48 E HN 0.324 nan 8.360 nan 0.000 0.453 49 S N 0.498 116.276 115.700 0.130 0.000 2.406 49 S HA -0.072 4.399 4.470 0.002 0.000 0.228 49 S C 2.025 176.659 174.600 0.056 0.000 1.020 49 S CA 0.485 58.734 58.200 0.082 0.000 0.965 49 S CB -0.316 62.926 63.200 0.070 0.000 0.798 49 S HN 0.164 nan 8.310 nan 0.000 0.488 50 L N 0.652 121.928 121.223 0.088 0.000 2.141 50 L HA 0.057 4.398 4.340 0.002 0.000 0.209 50 L C 2.496 179.294 176.870 -0.120 0.000 1.094 50 L CA 0.953 55.819 54.840 0.042 0.000 0.763 50 L CB -0.470 41.700 42.059 0.186 0.000 0.908 50 L HN 0.331 nan 8.230 nan 0.000 0.437 51 I N 0.517 121.024 120.570 -0.105 0.000 2.142 51 I HA -0.307 3.864 4.170 0.002 0.000 0.240 51 I C 3.046 179.051 176.117 -0.187 0.000 1.078 51 I CA 1.705 62.854 61.300 -0.252 0.000 1.343 51 I CB -0.573 37.409 38.000 -0.029 0.000 1.046 51 I HN 0.196 nan 8.210 nan 0.000 0.405 52 K N 0.482 120.856 120.400 -0.043 0.000 2.362 52 K HA -0.142 4.180 4.320 0.002 0.000 0.200 52 K C 1.780 178.341 176.600 -0.065 0.000 1.046 52 K CA 1.306 57.584 56.287 -0.015 0.000 0.952 52 K CB -0.675 31.840 32.500 0.025 0.000 0.753 52 K HN 0.481 nan 8.250 nan 0.000 0.466 53 E N -0.603 119.534 120.200 -0.105 0.000 2.042 53 E HA 0.045 4.396 4.350 0.002 0.000 0.189 53 E C 2.282 178.769 176.600 -0.189 0.000 0.974 53 E CA 0.837 57.173 56.400 -0.106 0.000 0.806 53 E CB -0.060 29.600 29.700 -0.067 0.000 0.769 53 E HN 0.562 nan 8.360 nan 0.000 0.451 54 M N 0.287 119.678 119.600 -0.349 0.000 2.065 54 M HA -0.117 4.364 4.480 0.002 0.000 0.259 54 M C 0.350 176.278 176.300 -0.621 0.000 1.069 54 M CA 1.255 56.222 55.300 -0.555 0.000 1.110 54 M CB -0.247 31.814 32.600 -0.899 0.000 1.328 54 M HN -0.088 nan 8.290 nan 0.000 0.405 55 F N -0.765 119.000 119.950 -0.309 0.000 2.378 55 F HA 0.385 4.913 4.527 0.002 0.000 0.325 55 F C 1.293 176.910 175.800 -0.304 0.000 1.097 55 F CA -0.940 56.846 58.000 -0.356 0.000 1.079 55 F CB 0.060 38.864 39.000 -0.327 0.000 1.240 55 F HN -0.032 nan 8.300 nan 0.000 0.519 56 A N 0.714 123.421 122.820 -0.188 0.000 1.877 56 A HA 0.030 4.351 4.320 0.002 0.000 0.216 56 A C 0.830 178.268 177.584 -0.243 0.000 1.186 56 A CA 1.641 53.481 52.037 -0.327 0.000 0.620 56 A CB -0.592 17.951 19.000 -0.762 0.000 0.822 56 A HN 0.653 nan 8.150 nan 0.000 0.443 57 T N -1.185 113.218 114.554 -0.250 0.000 2.912 57 T HA 0.567 4.918 4.350 0.002 0.000 0.299 57 T C -1.406 173.265 174.700 -0.047 0.000 1.052 57 T CA -0.318 61.728 62.100 -0.091 0.000 0.996 57 T CB 1.943 70.808 68.868 -0.004 0.000 1.070 57 T HN 0.228 nan 8.240 nan 0.000 0.465 58 V N 1.682 121.600 119.914 0.006 0.000 2.668 58 V HA 0.745 4.866 4.120 0.002 0.000 0.304 58 V C 0.641 176.763 176.094 0.048 0.000 1.071 58 V CA -1.008 61.313 62.300 0.036 0.000 0.894 58 V CB 1.828 33.717 31.823 0.110 0.000 1.008 58 V HN 1.029 nan 8.190 nan 0.000 0.425 59 G N 2.405 111.236 108.800 0.051 0.000 2.588 59 G HA2 0.502 4.463 3.960 0.002 0.000 0.281 59 G HA3 0.502 4.463 3.960 0.002 0.000 0.281 59 G C -0.042 174.912 174.900 0.091 0.000 1.236 59 G CA -0.433 44.704 45.100 0.062 0.000 0.969 59 G HN 0.946 nan 8.290 nan 0.000 0.504 60 E N -0.543 119.705 120.200 0.080 0.000 2.398 60 E HA 0.052 4.403 4.350 0.002 0.000 0.263 60 E C -0.387 176.280 176.600 0.112 0.000 1.046 60 E CA -0.165 56.287 56.400 0.086 0.000 0.908 60 E CB 0.268 30.005 29.700 0.062 0.000 0.963 60 E HN 0.410 nan 8.360 nan 0.000 0.431 61 N N -0.434 118.340 118.700 0.123 0.000 2.780 61 N HA -0.165 4.576 4.740 0.002 0.000 0.248 61 N C -1.082 174.559 175.510 0.219 0.000 1.102 61 N CA 1.099 54.233 53.050 0.141 0.000 0.697 61 N CB -1.809 36.735 38.487 0.096 0.000 1.028 61 N HN 0.692 nan 8.380 nan 0.000 0.554 62 A N -0.121 122.864 122.820 0.274 0.000 2.327 62 A HA 0.599 4.920 4.320 0.002 0.000 0.283 62 A C -0.256 177.616 177.584 0.480 0.000 1.127 62 A CA -0.370 51.892 52.037 0.374 0.000 0.810 62 A CB 0.963 20.183 19.000 0.366 0.000 1.066 62 A HN 0.401 nan 8.150 nan 0.000 0.492 63 W N 3.153 124.550 121.300 0.161 0.000 2.900 63 W HA 0.532 5.193 4.660 0.002 0.000 0.336 63 W C -2.288 174.206 176.519 -0.042 0.000 1.064 63 W CA -0.490 56.927 57.345 0.121 0.000 1.237 63 W CB 1.964 31.544 29.460 0.201 0.000 1.391 63 W HN 0.483 nan 8.180 nan 0.000 0.468 64 V N 5.317 124.690 119.914 -0.902 0.000 2.407 64 V HA 0.179 4.301 4.120 0.002 0.000 0.291 64 V C 0.022 175.556 176.094 -0.934 0.000 1.018 64 V CA -0.721 61.161 62.300 -0.696 0.000 0.842 64 V CB 1.601 33.279 31.823 -0.242 0.000 0.996 64 V HN 0.376 nan 8.190 nan 0.000 0.426 65 E N 6.291 126.066 120.200 -0.709 0.000 2.180 65 E HA 0.300 4.651 4.350 0.002 0.000 0.283 65 E C -2.458 174.034 176.600 -0.180 0.000 1.061 65 E CA -1.971 54.155 56.400 -0.456 0.000 0.861 65 E CB 1.561 30.905 29.700 -0.593 0.000 1.056 65 E HN 0.397 nan 8.360 nan 0.000 0.407 66 P HA 0.118 nan 4.420 nan 0.000 0.270 66 P C -2.449 174.894 177.300 0.072 0.000 1.223 66 P CA -1.100 61.979 63.100 -0.034 0.000 0.785 66 P CB -0.043 31.424 31.700 -0.387 0.000 0.923 67 P HA 0.200 nan 4.420 nan 0.000 0.279 67 P C -1.057 176.085 177.300 -0.262 0.000 1.252 67 P CA -0.202 62.782 63.100 -0.193 0.000 0.811 67 P CB 0.924 32.439 31.700 -0.308 0.000 1.035 68 V N 2.505 122.161 119.914 -0.431 0.000 2.735 68 V HA 0.543 4.664 4.120 0.002 0.000 0.310 68 V C -1.582 174.042 176.094 -0.783 0.000 1.061 68 V CA -0.663 61.418 62.300 -0.364 0.000 0.913 68 V CB 1.247 33.001 31.823 -0.116 0.000 1.005 68 V HN 0.356 nan 8.190 nan 0.000 0.428 69 Y N 6.999 127.254 120.300 -0.075 0.000 2.391 69 Y HA 0.817 5.369 4.550 0.002 0.000 0.341 69 Y C -0.237 175.618 175.900 -0.075 0.000 0.965 69 Y CA -0.965 57.015 58.100 -0.199 0.000 1.067 69 Y CB 1.868 40.279 38.460 -0.080 0.000 1.199 69 Y HN 0.720 nan 8.280 nan 0.000 0.450 70 F N -2.411 117.658 119.950 0.199 0.000 2.779 70 F HA 0.670 5.198 4.527 0.002 0.000 0.316 70 F C 0.080 175.935 175.800 0.091 0.000 1.164 70 F CA -1.402 56.688 58.000 0.149 0.000 0.924 70 F CB 0.827 39.928 39.000 0.169 0.000 1.348 70 F HN 0.171 nan 8.300 nan 0.000 0.467 71 S N -0.873 115.079 115.700 0.419 0.000 2.427 71 S HA 0.104 4.575 4.470 0.002 0.000 0.224 71 S C 0.888 175.468 174.600 -0.034 0.000 1.047 71 S CA 0.982 59.249 58.200 0.112 0.000 0.953 71 S CB -0.137 63.092 63.200 0.048 0.000 0.824 71 S HN 0.741 nan 8.310 nan 0.000 0.502 72 Y N -0.115 120.358 120.300 0.288 0.000 2.652 72 Y HA 0.394 4.945 4.550 0.002 0.000 0.275 72 Y C 2.159 178.013 175.900 -0.077 0.000 1.133 72 Y CA 0.153 58.339 58.100 0.142 0.000 1.246 72 Y CB -0.171 38.328 38.460 0.065 0.000 1.334 72 Y HN 0.321 nan 8.280 nan 0.000 0.493 73 G N 0.224 108.905 108.800 -0.198 0.000 2.458 73 G HA2 -0.399 3.562 3.960 0.002 0.000 0.237 73 G HA3 -0.399 3.562 3.960 0.002 0.000 0.237 73 G C 1.255 175.991 174.900 -0.272 0.000 1.113 73 G CA 0.872 45.476 45.100 -0.827 0.000 0.655 73 G HN 0.500 nan 8.290 nan 0.000 0.513 74 S N 0.454 116.076 115.700 -0.131 0.000 2.660 74 S HA 0.196 4.668 4.470 0.002 0.000 0.223 74 S C 1.283 175.804 174.600 -0.130 0.000 0.963 74 S CA 0.944 59.073 58.200 -0.118 0.000 0.932 74 S CB 0.083 63.248 63.200 -0.058 0.000 0.775 74 S HN 0.492 nan 8.310 nan 0.000 0.531 75 N N 0.900 119.549 118.700 -0.085 0.000 2.205 75 N HA 0.363 5.104 4.740 0.002 0.000 0.201 75 N C -0.478 175.008 175.510 -0.040 0.000 1.128 75 N CA 0.050 53.076 53.050 -0.039 0.000 0.867 75 N CB 0.537 39.024 38.487 0.001 0.000 0.996 75 N HN 0.463 nan 8.380 nan 0.000 0.503 76 I N 1.090 121.559 120.570 -0.169 0.000 2.359 76 I HA 0.184 4.355 4.170 0.002 0.000 0.294 76 I C -0.068 175.823 176.117 -0.378 0.000 0.987 76 I CA -0.476 60.691 61.300 -0.221 0.000 1.225 76 I CB 1.087 38.869 38.000 -0.364 0.000 1.366 76 I HN -0.097 nan 8.210 nan 0.000 0.466 77 H N 6.982 125.900 119.070 -0.253 0.000 2.589 77 H HA 0.552 5.109 4.556 0.002 0.000 0.335 77 H C -0.815 174.334 175.328 -0.299 0.000 1.019 77 H CA -0.576 55.341 56.048 -0.219 0.000 1.213 77 H CB 2.229 31.896 29.762 -0.158 0.000 1.472 77 H HN 0.384 nan 8.280 nan 0.000 0.508 78 I N 1.659 122.086 120.570 -0.239 0.000 2.530 78 I HA 0.286 4.457 4.170 0.002 0.000 0.297 78 I C 1.183 177.208 176.117 -0.153 0.000 1.011 78 I CA -0.463 60.631 61.300 -0.344 0.000 1.107 78 I CB 2.048 39.677 38.000 -0.619 0.000 1.285 78 I HN 0.635 nan 8.210 nan 0.000 0.436 79 G N 4.547 113.280 108.800 -0.112 0.000 2.580 79 G HA2 0.343 4.304 3.960 0.002 0.000 0.225 79 G HA3 0.343 4.304 3.960 0.002 0.000 0.225 79 G C -0.202 174.723 174.900 0.042 0.000 1.521 79 G CA -0.484 44.607 45.100 -0.016 0.000 1.068 79 G HN 0.703 nan 8.290 nan 0.000 0.564 80 R N -1.446 119.098 120.500 0.073 0.000 2.720 80 R HA 0.408 4.749 4.340 0.002 0.000 0.272 80 R C -0.378 176.009 176.300 0.144 0.000 0.991 80 R CA -0.468 55.695 56.100 0.104 0.000 1.010 80 R CB 0.656 30.999 30.300 0.072 0.000 1.141 80 R HN 0.403 nan 8.270 nan 0.000 0.494 81 N N -0.101 118.693 118.700 0.157 0.000 2.740 81 N HA -0.232 4.509 4.740 0.002 0.000 0.248 81 N C -1.201 174.445 175.510 0.225 0.000 1.062 81 N CA 0.981 54.124 53.050 0.155 0.000 0.704 81 N CB -1.196 37.347 38.487 0.094 0.000 0.968 81 N HN 0.586 nan 8.380 nan 0.000 0.547 82 F N 1.374 121.395 119.950 0.117 0.000 2.410 82 F HA 0.464 4.992 4.527 0.002 0.000 0.348 82 F C -0.189 175.742 175.800 0.218 0.000 1.106 82 F CA -0.928 57.145 58.000 0.122 0.000 1.163 82 F CB 0.533 39.565 39.000 0.053 0.000 1.129 82 F HN 0.127 nan 8.300 nan 0.000 0.516 83 Y N 5.688 125.596 120.300 -0.652 0.000 2.329 83 Y HA 0.698 5.249 4.550 0.002 0.000 0.328 83 Y C -1.394 174.039 175.900 -0.779 0.000 0.992 83 Y CA -1.039 56.722 58.100 -0.564 0.000 1.151 83 Y CB 1.065 39.421 38.460 -0.174 0.000 1.150 83 Y HN 0.852 nan 8.280 nan 0.000 0.450 84 A N 5.925 127.939 122.820 -1.345 0.000 2.331 84 A HA 0.515 4.836 4.320 0.002 0.000 0.320 84 A C -0.797 176.218 177.584 -0.948 0.000 1.138 84 A CA -0.838 50.660 52.037 -0.898 0.000 0.790 84 A CB 0.884 19.576 19.000 -0.513 0.000 1.206 84 A HN 0.795 nan 8.150 nan 0.000 0.470 85 N N 0.495 118.815 118.700 -0.634 0.000 2.431 85 N HA 0.470 5.211 4.740 0.002 0.000 0.289 85 N C -0.331 175.031 175.510 -0.247 0.000 1.277 85 N CA -0.614 52.138 53.050 -0.497 0.000 0.972 85 N CB -0.028 38.351 38.487 -0.180 0.000 1.143 85 N HN 0.410 nan 8.380 nan 0.000 0.578 86 F N 1.457 121.379 119.950 -0.048 0.000 2.637 86 F HA -0.104 4.424 4.527 0.002 0.000 0.372 86 F C 1.517 177.329 175.800 0.020 0.000 1.107 86 F CA 0.490 58.483 58.000 -0.011 0.000 1.325 86 F CB -0.341 38.675 39.000 0.026 0.000 1.016 86 F HN 0.423 nan 8.300 nan 0.000 0.593 87 N N 0.768 119.618 118.700 0.250 0.000 2.727 87 N HA -0.244 4.497 4.740 0.002 0.000 0.249 87 N C -0.650 174.977 175.510 0.194 0.000 1.048 87 N CA 0.203 53.386 53.050 0.222 0.000 0.714 87 N CB -1.070 37.565 38.487 0.247 0.000 0.959 87 N HN 0.472 nan 8.380 nan 0.000 0.544 88 L N 0.718 122.016 121.223 0.126 0.000 2.410 88 L HA 0.235 4.576 4.340 0.002 0.000 0.273 88 L C 0.233 177.215 176.870 0.187 0.000 1.152 88 L CA 0.635 55.556 54.840 0.134 0.000 0.855 88 L CB 0.893 43.016 42.059 0.106 0.000 1.129 88 L HN 0.124 nan 8.230 nan 0.000 0.463 89 T N 7.048 121.717 114.554 0.192 0.000 2.812 89 T HA 0.607 4.958 4.350 0.002 0.000 0.282 89 T C -0.299 174.509 174.700 0.181 0.000 0.990 89 T CA -0.110 62.122 62.100 0.220 0.000 0.960 89 T CB 0.653 69.626 68.868 0.176 0.000 0.948 89 T HN 0.460 nan 8.240 nan 0.000 0.438 90 I N 3.163 123.867 120.570 0.223 0.000 2.476 90 I HA 0.282 4.453 4.170 0.002 0.000 0.281 90 I C -0.369 175.880 176.117 0.219 0.000 1.040 90 I CA -0.981 60.434 61.300 0.192 0.000 1.094 90 I CB 1.883 39.984 38.000 0.168 0.000 1.219 90 I HN 0.292 nan 8.210 nan 0.000 0.450 91 V N 5.770 125.782 119.914 0.163 0.000 2.313 91 V HA 0.056 4.177 4.120 0.002 0.000 0.252 91 V C 0.178 176.385 176.094 0.188 0.000 1.112 91 V CA -0.231 62.170 62.300 0.167 0.000 0.984 91 V CB 0.103 31.991 31.823 0.108 0.000 1.157 91 V HN 0.714 nan 8.190 nan 0.000 0.493 92 D N 2.448 122.999 120.400 0.252 0.000 2.772 92 D HA 0.092 4.734 4.640 0.002 0.000 0.273 92 D C 0.449 176.955 176.300 0.344 0.000 1.233 92 D CA -0.493 53.653 54.000 0.242 0.000 0.984 92 D CB 0.666 41.572 40.800 0.176 0.000 1.000 92 D HN 0.373 nan 8.370 nan 0.000 0.514 93 D N -0.120 120.482 120.400 0.338 0.000 2.310 93 D HA -0.114 4.527 4.640 0.002 0.000 0.212 93 D C -0.213 176.163 176.300 0.127 0.000 0.965 93 D CA 0.965 55.171 54.000 0.344 0.000 0.879 93 D CB 0.347 41.389 40.800 0.404 0.000 0.921 93 D HN 0.354 nan 8.370 nan 0.000 0.510 94 Y N 0.046 120.340 120.300 -0.010 0.000 2.644 94 Y HA 0.130 4.681 4.550 0.002 0.000 0.338 94 Y C -0.411 175.476 175.900 -0.021 0.000 1.119 94 Y CA -1.539 56.515 58.100 -0.077 0.000 1.060 94 Y CB 0.899 39.305 38.460 -0.089 0.000 1.294 94 Y HN -0.356 nan 8.280 nan 0.000 0.472 95 T N 2.697 117.000 114.554 -0.419 0.000 2.830 95 T HA 0.299 4.650 4.350 0.002 0.000 0.282 95 T C -0.505 174.082 174.700 -0.189 0.000 1.024 95 T CA 0.451 62.342 62.100 -0.348 0.000 1.144 95 T CB -0.438 68.067 68.868 -0.606 0.000 1.035 95 T HN 0.370 nan 8.240 nan 0.000 0.507 96 V N 3.743 123.611 119.914 -0.077 0.000 2.577 96 V HA 0.491 4.612 4.120 0.002 0.000 0.303 96 V C 0.062 176.114 176.094 -0.070 0.000 1.042 96 V CA -0.824 61.434 62.300 -0.069 0.000 0.872 96 V CB 2.476 34.264 31.823 -0.058 0.000 0.998 96 V HN 1.021 nan 8.190 nan 0.000 0.423 97 T N 6.144 120.638 114.554 -0.099 0.000 2.812 97 T HA 0.725 5.076 4.350 0.002 0.000 0.282 97 T C -0.526 174.109 174.700 -0.108 0.000 0.990 97 T CA -0.206 61.829 62.100 -0.108 0.000 0.960 97 T CB 1.208 69.994 68.868 -0.138 0.000 0.948 97 T HN 0.396 nan 8.240 nan 0.000 0.438 98 I N 1.847 122.333 120.570 -0.141 0.000 2.509 98 I HA 0.579 4.750 4.170 0.002 0.000 0.293 98 I C 1.060 177.120 176.117 -0.095 0.000 1.020 98 I CA -0.866 60.352 61.300 -0.137 0.000 1.088 98 I CB 2.077 39.912 38.000 -0.275 0.000 1.267 98 I HN 0.740 nan 8.210 nan 0.000 0.430 99 G N 3.590 112.372 108.800 -0.030 0.000 2.546 99 G HA2 0.230 4.191 3.960 0.002 0.000 0.239 99 G HA3 0.230 4.191 3.960 0.002 0.000 0.239 99 G C -0.646 174.273 174.900 0.032 0.000 1.476 99 G CA -0.306 44.793 45.100 -0.002 0.000 1.064 99 G HN 0.546 nan 8.290 nan 0.000 0.561 100 D N 0.273 120.704 120.400 0.052 0.000 2.217 100 D HA 0.241 4.882 4.640 0.002 0.000 0.248 100 D C 0.003 176.365 176.300 0.103 0.000 1.008 100 D CA -0.379 53.669 54.000 0.080 0.000 0.914 100 D CB 1.017 41.851 40.800 0.057 0.000 1.182 100 D HN 0.379 nan 8.370 nan 0.000 0.451 101 N N -0.520 118.256 118.700 0.127 0.000 2.747 101 N HA -0.147 4.594 4.740 0.002 0.000 0.249 101 N C -0.687 174.913 175.510 0.150 0.000 1.107 101 N CA 0.288 53.408 53.050 0.117 0.000 0.707 101 N CB -1.379 37.152 38.487 0.073 0.000 1.054 101 N HN 0.166 nan 8.380 nan 0.000 0.555 102 V N 1.335 121.384 119.914 0.225 0.000 2.498 102 V HA 0.328 4.449 4.120 0.002 0.000 0.279 102 V C 0.826 177.073 176.094 0.255 0.000 1.048 102 V CA -0.242 62.219 62.300 0.267 0.000 0.967 102 V CB 1.598 33.615 31.823 0.324 0.000 0.988 102 V HN 0.134 nan 8.190 nan 0.000 0.473 103 L N 6.483 127.852 121.223 0.243 0.000 2.325 103 L HA 0.601 4.943 4.340 0.002 0.000 0.281 103 L C -0.615 176.444 176.870 0.315 0.000 1.004 103 L CA -0.229 54.748 54.840 0.229 0.000 0.823 103 L CB 1.708 43.862 42.059 0.157 0.000 1.236 103 L HN 0.488 nan 8.230 nan 0.000 0.415 104 I N 3.083 123.750 120.570 0.162 0.000 2.410 104 I HA 0.456 4.627 4.170 0.002 0.000 0.286 104 I C 0.502 176.697 176.117 0.130 0.000 1.009 104 I CA -0.404 60.989 61.300 0.155 0.000 1.111 104 I CB 1.930 39.986 38.000 0.092 0.000 1.262 104 I HN 0.659 nan 8.210 nan 0.000 0.443 105 A N 8.436 131.391 122.820 0.225 0.000 2.346 105 A HA 0.537 4.858 4.320 0.002 0.000 0.255 105 A C -2.421 175.252 177.584 0.148 0.000 1.113 105 A CA -0.978 51.190 52.037 0.218 0.000 0.798 105 A CB -0.494 18.656 19.000 0.251 0.000 1.073 105 A HN 0.411 nan 8.150 nan 0.000 0.502 106 P HA 0.093 nan 4.420 nan 0.000 0.269 106 P C -0.723 176.715 177.300 0.230 0.000 1.215 106 P CA -0.012 63.214 63.100 0.211 0.000 0.780 106 P CB 0.131 31.996 31.700 0.275 0.000 0.898 107 N N -1.413 117.427 118.700 0.235 0.000 2.641 107 N HA -0.125 4.616 4.740 0.002 0.000 0.267 107 N C -0.997 174.629 175.510 0.194 0.000 1.087 107 N CA 0.584 53.769 53.050 0.226 0.000 0.731 107 N CB -1.634 37.044 38.487 0.317 0.000 0.886 107 N HN 0.143 nan 8.380 nan 0.000 0.547 108 V N 0.773 120.776 119.914 0.148 0.000 2.555 108 V HA 0.489 4.610 4.120 0.002 0.000 0.302 108 V C 0.461 176.618 176.094 0.104 0.000 1.038 108 V CA -0.347 62.025 62.300 0.120 0.000 0.887 108 V CB 2.405 34.296 31.823 0.114 0.000 0.991 108 V HN 0.323 nan 8.190 nan 0.000 0.434 109 T N 6.249 120.852 114.554 0.081 0.000 2.786 109 T HA 0.609 4.960 4.350 0.002 0.000 0.283 109 T C -0.538 174.206 174.700 0.074 0.000 0.992 109 T CA -0.297 61.849 62.100 0.077 0.000 0.954 109 T CB 0.874 69.772 68.868 0.051 0.000 0.934 109 T HN 0.313 nan 8.240 nan 0.000 0.440 110 L N 2.409 123.683 121.223 0.084 0.000 2.325 110 L HA 0.754 5.095 4.340 0.002 0.000 0.278 110 L C 0.162 177.079 176.870 0.078 0.000 1.023 110 L CA -0.703 54.181 54.840 0.074 0.000 0.811 110 L CB 1.893 43.992 42.059 0.066 0.000 1.249 110 L HN 0.591 nan 8.230 nan 0.000 0.431 111 S N 1.157 116.902 115.700 0.075 0.000 2.750 111 S HA 0.260 4.732 4.470 0.002 0.000 0.276 111 S C 0.304 174.963 174.600 0.099 0.000 1.165 111 S CA -0.716 57.531 58.200 0.079 0.000 1.047 111 S CB 1.534 64.767 63.200 0.056 0.000 1.056 111 S HN 0.438 nan 8.310 nan 0.000 0.481 112 V N 2.413 122.397 119.914 0.117 0.000 3.129 112 V HA 0.300 4.421 4.120 0.002 0.000 0.259 112 V C 0.756 176.954 176.094 0.174 0.000 1.116 112 V CA 0.780 63.179 62.300 0.166 0.000 1.127 112 V CB -0.698 31.230 31.823 0.176 0.000 0.742 112 V HN 0.714 nan 8.190 nan 0.000 0.474 113 T N 1.064 115.660 114.554 0.071 0.000 2.907 113 T HA 0.762 5.114 4.350 0.002 0.000 0.284 113 T C 0.188 174.715 174.700 -0.288 0.000 1.004 113 T CA 0.356 62.399 62.100 -0.096 0.000 1.063 113 T CB 1.437 70.245 68.868 -0.100 0.000 0.992 113 T HN 0.748 nan 8.240 nan 0.000 0.483 114 G N 0.692 109.045 108.800 -0.744 0.000 2.721 114 G HA2 0.602 4.563 3.960 0.002 0.000 0.296 114 G HA3 0.602 4.563 3.960 0.002 0.000 0.296 114 G C -1.948 172.221 174.900 -1.218 0.000 1.383 114 G CA -0.640 43.959 45.100 -0.834 0.000 0.788 114 G HN 0.675 nan 8.290 nan 0.000 0.500 115 H N -0.509 118.293 119.070 -0.447 0.000 2.768 115 H HA 0.426 4.983 4.556 0.002 0.000 0.371 115 H C -2.335 173.102 175.328 0.181 0.000 1.151 115 H CA -1.226 54.717 56.048 -0.175 0.000 1.165 115 H CB 2.017 31.727 29.762 -0.087 0.000 1.722 115 H HN 0.170 nan 8.280 nan 0.000 0.543 116 P HA -0.085 nan 4.420 nan 0.000 0.265 116 P C 1.174 178.616 177.300 0.238 0.000 1.187 116 P CA 0.149 63.447 63.100 0.330 0.000 0.766 116 P CB 1.035 32.872 31.700 0.228 0.000 0.820 117 V N 1.669 121.706 119.914 0.207 0.000 2.427 117 V HA -0.193 3.928 4.120 0.002 0.000 0.248 117 V C 1.121 177.290 176.094 0.125 0.000 1.051 117 V CA 1.562 63.953 62.300 0.152 0.000 1.048 117 V CB -1.278 30.624 31.823 0.131 0.000 0.666 117 V HN 0.620 nan 8.190 nan 0.000 0.456 118 H N -0.052 119.048 119.070 0.051 0.000 2.955 118 H HA 0.078 4.635 4.556 0.002 0.000 0.290 118 H C 1.465 176.779 175.328 -0.024 0.000 1.047 118 H CA 0.149 56.194 56.048 -0.005 0.000 1.484 118 H CB 0.414 30.142 29.762 -0.057 0.000 1.501 118 H HN 0.565 nan 8.280 nan 0.000 0.521 119 H N 2.086 120.957 119.070 -0.331 0.000 2.541 119 H HA -0.066 4.491 4.556 0.002 0.000 0.289 119 H C 1.010 176.295 175.328 -0.072 0.000 1.054 119 H CA 1.526 57.465 56.048 -0.182 0.000 1.250 119 H CB 0.240 29.875 29.762 -0.212 0.000 1.369 119 H HN 0.654 nan 8.280 nan 0.000 0.578 120 E N 0.392 120.323 120.200 -0.448 0.000 2.299 120 E HA 0.027 4.378 4.350 0.002 0.000 0.193 120 E C 1.663 178.282 176.600 0.032 0.000 0.998 120 E CA 0.350 56.665 56.400 -0.142 0.000 0.851 120 E CB 0.260 30.008 29.700 0.080 0.000 0.795 120 E HN 0.600 nan 8.360 nan 0.000 0.492 121 L N 0.508 121.777 121.223 0.077 0.000 2.529 121 L HA 0.069 4.411 4.340 0.002 0.000 0.223 121 L C 1.352 178.258 176.870 0.059 0.000 1.113 121 L CA 0.387 55.271 54.840 0.074 0.000 0.861 121 L CB 0.084 42.207 42.059 0.107 0.000 1.012 121 L HN 0.000 nan 8.230 nan 0.000 0.461 122 R N -1.268 119.257 120.500 0.042 0.000 2.748 122 R HA 0.213 4.554 4.340 0.002 0.000 0.395 122 R C 0.837 177.136 176.300 -0.002 0.000 1.128 122 R CA -0.386 55.720 56.100 0.011 0.000 1.042 122 R CB 0.020 30.301 30.300 -0.032 0.000 1.392 122 R HN -0.009 nan 8.270 nan 0.000 0.582 123 K N 1.085 121.498 120.400 0.022 0.000 2.103 123 K HA -0.083 4.238 4.320 0.002 0.000 0.207 123 K C 0.401 177.002 176.600 0.002 0.000 1.048 123 K CA 1.133 57.436 56.287 0.027 0.000 0.930 123 K CB 0.051 32.572 32.500 0.035 0.000 0.716 123 K HN 0.354 nan 8.250 nan 0.000 0.444 124 N N -0.238 118.460 118.700 -0.003 0.000 2.275 124 N HA 0.062 4.803 4.740 0.002 0.000 0.236 124 N C 0.022 175.517 175.510 -0.025 0.000 1.154 124 N CA 0.415 53.459 53.050 -0.010 0.000 0.866 124 N CB 1.296 39.784 38.487 0.002 0.000 1.093 124 N HN 0.260 nan 8.380 nan 0.000 0.515 125 G N 1.993 110.763 108.800 -0.051 0.000 2.353 125 G HA2 -0.243 3.718 3.960 0.002 0.000 0.294 125 G HA3 -0.243 3.718 3.960 0.002 0.000 0.294 125 G C -0.334 174.560 174.900 -0.009 0.000 1.077 125 G CA -0.180 44.867 45.100 -0.089 0.000 1.098 125 G HN 0.358 nan 8.290 nan 0.000 0.511 126 E N 0.586 120.788 120.200 0.004 0.000 2.331 126 E HA 0.618 4.969 4.350 0.002 0.000 0.272 126 E C 1.044 177.644 176.600 0.000 0.000 1.036 126 E CA -0.085 56.295 56.400 -0.032 0.000 0.864 126 E CB 1.065 30.760 29.700 -0.009 0.000 1.035 126 E HN 0.694 nan 8.360 nan 0.000 0.408 127 M N 0.678 120.081 119.600 -0.328 0.000 2.691 127 M HA 0.585 5.066 4.480 0.002 0.000 0.293 127 M C -1.145 174.869 176.300 -0.477 0.000 1.259 127 M CA -1.326 53.665 55.300 -0.515 0.000 0.827 127 M CB 1.592 33.733 32.600 -0.765 0.000 1.753 127 M HN 0.452 nan 8.290 nan 0.000 0.465 128 Y N -1.801 118.392 120.300 -0.177 0.000 2.524 128 Y HA 0.880 5.431 4.550 0.002 0.000 0.344 128 Y C -0.987 174.939 175.900 0.044 0.000 1.012 128 Y CA -1.195 56.907 58.100 0.003 0.000 1.068 128 Y CB 1.663 40.193 38.460 0.117 0.000 1.249 128 Y HN 0.689 nan 8.280 nan 0.000 0.468 129 S N 2.429 118.199 115.700 0.118 0.000 2.647 129 S HA 0.661 5.132 4.470 0.002 0.000 0.300 129 S C -1.815 172.674 174.600 -0.186 0.000 1.129 129 S CA -0.590 57.660 58.200 0.082 0.000 1.029 129 S CB 0.182 63.491 63.200 0.181 0.000 1.007 129 S HN 0.511 nan 8.310 nan 0.000 0.484 130 F N 4.368 124.513 119.950 0.325 0.000 2.496 130 F HA 0.419 4.947 4.527 0.002 0.000 0.341 130 F C -2.179 173.724 175.800 0.171 0.000 1.134 130 F CA -2.153 56.000 58.000 0.255 0.000 0.968 130 F CB 1.500 40.615 39.000 0.192 0.000 1.205 130 F HN 0.297 nan 8.300 nan 0.000 0.436 131 P HA -0.031 nan 4.420 nan 0.000 0.266 131 P C -0.237 177.098 177.300 0.057 0.000 1.180 131 P CA 0.587 63.699 63.100 0.020 0.000 0.765 131 P CB 1.051 32.652 31.700 -0.164 0.000 0.806 132 I N 1.771 122.349 120.570 0.013 0.000 2.493 132 I HA 0.290 4.461 4.170 0.002 0.000 0.298 132 I C 0.205 176.309 176.117 -0.023 0.000 0.998 132 I CA -0.305 61.006 61.300 0.018 0.000 1.137 132 I CB 1.845 39.861 38.000 0.026 0.000 1.310 132 I HN 0.178 nan 8.210 nan 0.000 0.445 133 T N 6.335 120.880 114.554 -0.015 0.000 2.906 133 T HA 0.499 4.850 4.350 0.002 0.000 0.302 133 T C -0.337 174.354 174.700 -0.015 0.000 1.002 133 T CA -0.376 61.706 62.100 -0.030 0.000 0.988 133 T CB 0.894 69.742 68.868 -0.032 0.000 0.972 133 T HN 0.189 nan 8.240 nan 0.000 0.447 134 I N 2.823 123.382 120.570 -0.018 0.000 2.321 134 I HA 0.428 4.600 4.170 0.002 0.000 0.291 134 I C 1.279 177.400 176.117 0.007 0.000 0.998 134 I CA -0.537 60.766 61.300 0.004 0.000 1.227 134 I CB 1.046 39.054 38.000 0.013 0.000 1.368 134 I HN 0.690 nan 8.210 nan 0.000 0.466 135 G N 6.293 115.104 108.800 0.019 0.000 2.529 135 G HA2 0.064 4.025 3.960 0.002 0.000 0.277 135 G HA3 0.064 4.025 3.960 0.002 0.000 0.277 135 G C 0.222 175.144 174.900 0.037 0.000 1.383 135 G CA -0.463 44.650 45.100 0.021 0.000 1.050 135 G HN 0.647 nan 8.290 nan 0.000 0.526 136 N N 0.513 119.236 118.700 0.039 0.000 2.493 136 N HA 0.119 4.860 4.740 0.002 0.000 0.275 136 N C 0.165 175.716 175.510 0.070 0.000 1.186 136 N CA -0.420 52.662 53.050 0.052 0.000 0.978 136 N CB 0.595 39.106 38.487 0.040 0.000 1.184 136 N HN 0.487 nan 8.380 nan 0.000 0.487 137 N N -1.347 117.404 118.700 0.085 0.000 2.708 137 N HA -0.161 4.580 4.740 0.002 0.000 0.249 137 N C -0.882 174.707 175.510 0.132 0.000 1.097 137 N CA 0.430 53.539 53.050 0.098 0.000 0.710 137 N CB -1.513 37.018 38.487 0.073 0.000 1.032 137 N HN 0.214 nan 8.380 nan 0.000 0.551 138 V N 0.294 120.296 119.914 0.147 0.000 2.546 138 V HA 0.361 4.482 4.120 0.002 0.000 0.284 138 V C 0.281 176.539 176.094 0.273 0.000 1.050 138 V CA -0.577 61.826 62.300 0.172 0.000 0.981 138 V CB 1.384 33.282 31.823 0.124 0.000 0.990 138 V HN 0.362 nan 8.190 nan 0.000 0.474 139 W N 7.094 128.433 121.300 0.066 0.000 2.538 139 W HA 0.702 5.363 4.660 0.002 0.000 0.322 139 W C -1.123 175.437 176.519 0.068 0.000 1.028 139 W CA -1.765 55.622 57.345 0.070 0.000 1.228 139 W CB 0.994 30.492 29.460 0.064 0.000 1.356 139 W HN 0.388 nan 8.180 nan 0.000 0.452 140 I N 6.940 127.539 120.570 0.048 0.000 2.362 140 I HA 0.442 4.613 4.170 0.002 0.000 0.289 140 I C 1.197 177.188 176.117 -0.209 0.000 0.994 140 I CA -0.875 60.343 61.300 -0.138 0.000 1.158 140 I CB 1.079 39.099 38.000 0.033 0.000 1.315 140 I HN 0.611 nan 8.210 nan 0.000 0.451 141 G N 3.897 112.473 108.800 -0.374 0.000 2.683 141 G HA2 0.189 4.151 3.960 0.002 0.000 0.260 141 G HA3 0.189 4.151 3.960 0.002 0.000 0.260 141 G C -0.019 174.869 174.900 -0.019 0.000 1.238 141 G CA -0.339 44.625 45.100 -0.226 0.000 0.934 141 G HN 0.558 nan 8.290 nan 0.000 0.534 142 S N -0.947 114.763 115.700 0.018 0.000 2.585 142 S HA 0.202 4.673 4.470 0.002 0.000 0.273 142 S C 0.536 175.207 174.600 0.119 0.000 1.339 142 S CA -0.034 58.198 58.200 0.054 0.000 1.028 142 S CB 0.096 63.253 63.200 -0.071 0.000 0.906 142 S HN 0.730 nan 8.310 nan 0.000 0.528 143 H N -1.891 117.205 119.070 0.043 0.000 2.822 143 H HA -0.148 4.409 4.556 0.001 0.000 0.295 143 H C -0.284 175.056 175.328 0.021 0.000 1.151 143 H CA -0.121 55.947 56.048 0.034 0.000 1.151 143 H CB -1.634 28.145 29.762 0.029 0.000 1.343 143 H HN 0.147 nan 8.280 nan 0.000 0.382 144 V N 1.239 121.228 119.914 0.125 0.000 2.686 144 V HA 0.279 4.400 4.120 0.002 0.000 0.295 144 V C 0.652 176.781 176.094 0.059 0.000 1.057 144 V CA -0.324 62.014 62.300 0.064 0.000 1.012 144 V CB 1.998 33.836 31.823 0.026 0.000 1.006 144 V HN 0.084 nan 8.190 nan 0.000 0.477 145 V N 5.671 125.611 119.914 0.044 0.000 2.540 145 V HA 0.528 4.649 4.120 0.002 0.000 0.302 145 V C -0.421 175.697 176.094 0.041 0.000 1.035 145 V CA -0.473 61.852 62.300 0.042 0.000 0.873 145 V CB 1.853 33.697 31.823 0.035 0.000 0.992 145 V HN 0.641 nan 8.190 nan 0.000 0.428 146 I N 4.127 124.725 120.570 0.047 0.000 2.382 146 I HA 0.383 4.554 4.170 0.002 0.000 0.286 146 I C 0.261 176.413 176.117 0.058 0.000 1.002 146 I CA -0.107 61.221 61.300 0.047 0.000 1.135 146 I CB 1.465 39.492 38.000 0.045 0.000 1.288 146 I HN 0.651 nan 8.210 nan 0.000 0.448 147 N N 6.858 125.594 118.700 0.061 0.000 2.379 147 N HA 0.314 5.055 4.740 0.002 0.000 0.260 147 N C -2.513 173.062 175.510 0.109 0.000 1.254 147 N CA -1.188 51.911 53.050 0.082 0.000 0.958 147 N CB 0.482 39.017 38.487 0.080 0.000 1.208 147 N HN 0.259 nan 8.380 nan 0.000 0.532 148 P HA -0.041 nan 4.420 nan 0.000 0.264 148 P C 0.330 177.749 177.300 0.198 0.000 1.179 148 P CA 0.855 64.103 63.100 0.247 0.000 0.763 148 P CB 0.203 32.161 31.700 0.431 0.000 0.806 149 G N 1.123 110.068 108.800 0.241 0.000 2.269 149 G HA2 -0.249 3.712 3.960 0.002 0.000 0.277 149 G HA3 -0.249 3.712 3.960 0.002 0.000 0.277 149 G C 0.219 175.159 174.900 0.067 0.000 1.008 149 G CA -0.014 45.185 45.100 0.166 0.000 0.774 149 G HN 0.524 nan 8.290 nan 0.000 0.511 150 V N 0.259 120.210 119.914 0.063 0.000 2.607 150 V HA 0.592 4.713 4.120 0.002 0.000 0.289 150 V C 0.752 176.860 176.094 0.024 0.000 1.053 150 V CA 0.310 62.630 62.300 0.033 0.000 0.996 150 V CB 1.767 33.612 31.823 0.036 0.000 0.995 150 V HN 0.295 nan 8.190 nan 0.000 0.476 151 T N 6.012 120.573 114.554 0.012 0.000 2.812 151 T HA 0.559 4.910 4.350 0.002 0.000 0.282 151 T C -0.574 174.131 174.700 0.008 0.000 0.990 151 T CA -0.280 61.824 62.100 0.007 0.000 0.960 151 T CB 0.861 69.730 68.868 0.001 0.000 0.948 151 T HN 0.290 nan 8.240 nan 0.000 0.438 152 I N 2.949 123.526 120.570 0.011 0.000 2.339 152 I HA 0.395 4.566 4.170 0.002 0.000 0.290 152 I C 1.105 177.232 176.117 0.017 0.000 0.994 152 I CA -0.666 60.643 61.300 0.016 0.000 1.191 152 I CB 0.955 38.968 38.000 0.023 0.000 1.343 152 I HN 0.698 nan 8.210 nan 0.000 0.458 153 G N 4.770 113.580 108.800 0.017 0.000 2.483 153 G HA2 0.190 4.151 3.960 0.002 0.000 0.248 153 G HA3 0.190 4.151 3.960 0.002 0.000 0.248 153 G C -0.062 174.855 174.900 0.029 0.000 1.248 153 G CA -0.357 44.755 45.100 0.019 0.000 0.838 153 G HN 0.578 nan 8.290 nan 0.000 0.566 154 D N 0.718 121.135 120.400 0.028 0.000 2.461 154 D HA -0.103 4.538 4.640 0.002 0.000 0.231 154 D C 1.081 177.410 176.300 0.048 0.000 1.208 154 D CA 0.592 54.615 54.000 0.038 0.000 0.879 154 D CB 0.299 41.118 40.800 0.032 0.000 1.220 154 D HN 0.473 nan 8.370 nan 0.000 0.480 155 N N -0.916 117.822 118.700 0.063 0.000 2.678 155 N HA -0.209 4.532 4.740 0.002 0.000 0.250 155 N C -0.538 175.022 175.510 0.084 0.000 1.136 155 N CA 0.821 53.917 53.050 0.076 0.000 0.757 155 N CB -1.093 37.430 38.487 0.061 0.000 1.135 155 N HN 0.159 nan 8.380 nan 0.000 0.565 156 S N -0.309 115.438 115.700 0.077 0.000 2.646 156 S HA 0.633 5.104 4.470 0.002 0.000 0.276 156 S C 0.381 175.029 174.600 0.080 0.000 1.222 156 S CA -0.598 57.641 58.200 0.065 0.000 1.014 156 S CB 2.517 65.741 63.200 0.040 0.000 0.991 156 S HN 0.045 nan 8.310 nan 0.000 0.533 157 V N 3.464 123.407 119.914 0.048 0.000 2.540 157 V HA 0.465 4.587 4.120 0.002 0.000 0.302 157 V C -0.898 175.131 176.094 -0.109 0.000 1.035 157 V CA -0.726 61.569 62.300 -0.009 0.000 0.873 157 V CB 1.631 33.474 31.823 0.034 0.000 0.992 157 V HN 0.647 nan 8.190 nan 0.000 0.428 158 I N 4.022 124.469 120.570 -0.205 0.000 2.355 158 I HA 0.451 4.622 4.170 0.002 0.000 0.288 158 I C 0.961 176.898 176.117 -0.300 0.000 0.999 158 I CA -0.204 60.985 61.300 -0.184 0.000 1.163 158 I CB 1.000 38.930 38.000 -0.117 0.000 1.316 158 I HN 0.700 nan 8.210 nan 0.000 0.454 159 G N 4.370 113.038 108.800 -0.220 0.000 2.594 159 G HA2 0.403 4.364 3.960 0.002 0.000 0.243 159 G HA3 0.403 4.364 3.960 0.002 0.000 0.243 159 G C 0.252 175.057 174.900 -0.159 0.000 1.229 159 G CA -0.336 44.632 45.100 -0.220 0.000 0.843 159 G HN 0.832 nan 8.290 nan 0.000 0.578 160 A N -0.240 122.498 122.820 -0.136 0.000 2.540 160 A HA 0.513 4.834 4.320 0.002 0.000 0.239 160 A C 1.707 179.280 177.584 -0.019 0.000 1.061 160 A CA 1.222 53.219 52.037 -0.068 0.000 0.758 160 A CB -0.319 18.648 19.000 -0.054 0.000 0.991 160 A HN 2.624 nan 8.150 nan 0.000 0.502 161 G N 1.576 110.394 108.800 0.030 0.000 2.184 161 G HA2 -0.232 3.729 3.960 0.002 0.000 0.264 161 G HA3 -0.232 3.729 3.960 0.002 0.000 0.264 161 G C 0.587 175.507 174.900 0.034 0.000 0.975 161 G CA 0.501 45.638 45.100 0.061 0.000 0.642 161 G HN 1.198 nan 8.290 nan 0.000 0.536 162 S N 0.426 116.131 115.700 0.008 0.000 2.560 162 S HA 0.476 4.947 4.470 0.002 0.000 0.284 162 S C 0.531 175.140 174.600 0.015 0.000 1.327 162 S CA 0.135 58.335 58.200 0.000 0.000 1.055 162 S CB 0.615 63.801 63.200 -0.023 0.000 0.868 162 S HN 0.307 nan 8.310 nan 0.000 0.506 163 I N 4.114 124.693 120.570 0.015 0.000 2.405 163 I HA 0.231 4.402 4.170 0.002 0.000 0.280 163 I C -0.429 175.699 176.117 0.018 0.000 1.027 163 I CA -0.456 60.857 61.300 0.021 0.000 1.161 163 I CB 0.956 38.970 38.000 0.023 0.000 1.300 163 I HN 0.235 nan 8.210 nan 0.000 0.463 164 V N 6.528 126.454 119.914 0.020 0.000 2.389 164 V HA 0.197 4.318 4.120 0.002 0.000 0.264 164 V C 1.368 177.477 176.094 0.025 0.000 1.049 164 V CA 0.005 62.316 62.300 0.018 0.000 0.932 164 V CB 0.797 32.630 31.823 0.017 0.000 1.011 164 V HN 0.865 nan 8.190 nan 0.000 0.475 165 T N 1.331 115.897 114.554 0.020 0.000 2.969 165 T HA 0.317 4.668 4.350 0.002 0.000 0.250 165 T C 0.524 175.230 174.700 0.010 0.000 1.021 165 T CA -0.091 62.022 62.100 0.022 0.000 1.003 165 T CB 0.399 69.279 68.868 0.021 0.000 1.040 165 T HN 0.443 nan 8.240 nan 0.000 0.492 166 K N 1.176 121.579 120.400 0.004 0.000 2.340 166 K HA 0.518 4.840 4.320 0.002 0.000 0.244 166 K C -1.379 175.220 176.600 -0.001 0.000 0.973 166 K CA -0.909 55.375 56.287 -0.004 0.000 0.828 166 K CB 1.283 33.779 32.500 -0.007 0.000 1.226 166 K HN -0.005 nan 8.250 nan 0.000 0.437 167 D N 1.467 121.864 120.400 -0.005 0.000 2.443 167 D HA 0.050 4.691 4.640 0.002 0.000 0.239 167 D C -0.175 176.125 176.300 0.000 0.000 1.136 167 D CA 0.301 54.300 54.000 -0.002 0.000 0.879 167 D CB 0.432 41.228 40.800 -0.005 0.000 1.195 167 D HN 0.189 nan 8.370 nan 0.000 0.443 168 I N 4.090 124.662 120.570 0.004 0.000 2.336 168 I HA 0.226 4.397 4.170 0.002 0.000 0.292 168 I C -2.054 174.067 176.117 0.007 0.000 0.991 168 I CA -2.311 58.992 61.300 0.005 0.000 1.227 168 I CB 1.212 39.216 38.000 0.006 0.000 1.366 168 I HN 0.058 nan 8.210 nan 0.000 0.466 169 P HA 0.277 nan 4.420 nan 0.000 0.274 169 P C -2.684 174.625 177.300 0.015 0.000 1.246 169 P CA -1.438 61.668 63.100 0.009 0.000 0.795 169 P CB -0.353 31.351 31.700 0.008 0.000 1.006 170 P HA 0.008 nan 4.420 nan 0.000 0.273 170 P C -0.045 177.271 177.300 0.026 0.000 1.250 170 P CA 0.116 63.230 63.100 0.023 0.000 0.793 170 P CB -0.005 31.708 31.700 0.021 0.000 1.011 171 N N -2.622 116.099 118.700 0.035 0.000 2.721 171 N HA -0.119 4.622 4.740 0.002 0.000 0.249 171 N C -0.085 175.448 175.510 0.037 0.000 1.072 171 N CA 1.054 54.128 53.050 0.039 0.000 0.710 171 N CB -1.885 36.622 38.487 0.033 0.000 0.993 171 N HN 0.410 nan 8.380 nan 0.000 0.547 172 V N -4.741 115.195 119.914 0.036 0.000 3.040 172 V HA 0.768 4.889 4.120 0.002 0.000 0.312 172 V C 0.261 176.373 176.094 0.029 0.000 1.115 172 V CA -0.997 61.320 62.300 0.029 0.000 0.998 172 V CB 2.721 34.554 31.823 0.018 0.000 1.042 172 V HN -0.164 nan 8.190 nan 0.000 0.433 173 V N 2.357 122.285 119.914 0.023 0.000 2.347 173 V HA 0.847 4.968 4.120 0.002 0.000 0.280 173 V C 0.540 176.630 176.094 -0.007 0.000 1.021 173 V CA 0.374 62.680 62.300 0.010 0.000 0.847 173 V CB 0.775 32.611 31.823 0.022 0.000 0.990 173 V HN 1.401 nan 8.190 nan 0.000 0.444 174 A N 4.319 127.125 122.820 -0.024 0.000 2.374 174 A HA 1.061 5.382 4.320 0.002 0.000 0.317 174 A C -0.260 177.300 177.584 -0.041 0.000 1.094 174 A CA -0.040 51.982 52.037 -0.024 0.000 0.765 174 A CB 1.975 20.964 19.000 -0.018 0.000 1.268 174 A HN 1.560 nan 8.150 nan 0.000 0.438 175 A N -0.127 122.675 122.820 -0.030 0.000 2.540 175 A HA 0.996 5.317 4.320 0.002 0.000 0.291 175 A C 0.036 177.610 177.584 -0.017 0.000 1.083 175 A CA 0.230 52.247 52.037 -0.032 0.000 0.650 175 A CB 0.435 19.412 19.000 -0.038 0.000 1.292 175 A HN 2.942 nan 8.150 nan 0.000 0.435 176 G N -2.076 106.717 108.800 -0.012 0.000 2.479 176 G HA2 0.483 4.444 3.960 0.002 0.000 0.686 176 G HA3 0.483 4.444 3.960 0.002 0.000 0.686 176 G C -1.179 173.723 174.900 0.003 0.000 1.295 176 G CA -0.166 44.933 45.100 -0.003 0.000 0.922 176 G HN 1.883 nan 8.290 nan 0.000 0.582 177 V N 2.439 122.357 119.914 0.007 0.000 2.398 177 V HA 0.537 4.658 4.120 0.002 0.000 0.282 177 V C -1.532 174.568 176.094 0.010 0.000 1.014 177 V CA -0.884 61.422 62.300 0.011 0.000 0.838 177 V CB 0.982 32.814 31.823 0.015 0.000 1.018 177 V HN 0.866 nan 8.190 nan 0.000 0.432 178 P HA 0.314 nan 4.420 nan 0.000 0.276 178 P C -0.043 177.260 177.300 0.005 0.000 1.261 178 P CA -0.551 62.555 63.100 0.010 0.000 0.800 178 P CB 0.571 32.277 31.700 0.010 0.000 1.066 179 C N 1.525 120.828 119.300 0.004 0.000 2.634 179 C HA 0.190 4.651 4.460 0.002 0.000 0.418 179 C C 0.473 175.461 174.990 -0.002 0.000 1.373 179 C CA 0.048 59.065 59.018 -0.002 0.000 1.756 179 C CB -1.631 26.108 27.740 -0.003 0.000 2.589 179 C HN 0.436 nan 8.230 nan 0.000 0.602 180 R N 3.860 124.357 120.500 -0.005 0.000 2.686 180 R HA 0.552 4.893 4.340 0.002 0.000 0.286 180 R C -1.001 175.296 176.300 -0.005 0.000 0.969 180 R CA -0.769 55.328 56.100 -0.004 0.000 0.898 180 R CB 1.327 31.625 30.300 -0.003 0.000 1.183 180 R HN 0.509 nan 8.270 nan 0.000 0.456 181 V N 4.391 124.303 119.914 -0.003 0.000 2.540 181 V HA -0.055 4.066 4.120 0.002 0.000 0.297 181 V C 1.128 177.220 176.094 -0.002 0.000 1.024 181 V CA 0.544 62.842 62.300 -0.002 0.000 1.105 181 V CB 0.453 32.276 31.823 0.001 0.000 0.938 181 V HN 0.708 nan 8.190 nan 0.000 0.482 182 I N 4.645 125.213 120.570 -0.002 0.000 2.556 182 I HA 0.180 4.352 4.170 0.002 0.000 0.251 182 I C 1.050 177.168 176.117 0.001 0.000 1.105 182 I CA 1.185 62.483 61.300 -0.002 0.000 1.436 182 I CB -0.251 37.747 38.000 -0.004 0.000 1.139 182 I HN 0.801 nan 8.210 nan 0.000 0.438 183 R N 0.580 121.083 120.500 0.005 0.000 2.741 183 R HA 0.449 4.790 4.340 0.002 0.000 0.274 183 R C -1.093 175.216 176.300 0.015 0.000 1.029 183 R CA -0.747 55.358 56.100 0.009 0.000 0.880 183 R CB 1.668 31.973 30.300 0.008 0.000 1.264 183 R HN -0.138 nan 8.270 nan 0.000 0.465 184 E N 0.956 121.166 120.200 0.018 0.000 2.266 184 E HA 0.344 4.695 4.350 0.002 0.000 0.277 184 E C -0.755 175.864 176.600 0.033 0.000 1.018 184 E CA -0.701 55.713 56.400 0.024 0.000 0.840 184 E CB 1.173 30.885 29.700 0.020 0.000 1.082 184 E HN 0.465 nan 8.360 nan 0.000 0.395 185 I N 5.102 125.697 120.570 0.041 0.000 2.347 185 I HA 0.118 4.289 4.170 0.002 0.000 0.294 185 I C -0.001 176.146 176.117 0.050 0.000 1.090 185 I CA -0.362 60.971 61.300 0.054 0.000 1.314 185 I CB -0.162 37.878 38.000 0.066 0.000 1.423 185 I HN 0.571 nan 8.210 nan 0.000 0.503 186 N N 3.879 122.611 118.700 0.053 0.000 2.643 186 N HA 0.211 4.952 4.740 0.002 0.000 0.305 186 N C 0.201 175.750 175.510 0.065 0.000 1.283 186 N CA -0.656 52.426 53.050 0.053 0.000 0.946 186 N CB 0.434 38.949 38.487 0.047 0.000 1.149 186 N HN 0.226 nan 8.380 nan 0.000 0.600 187 D N -1.439 119.004 120.400 0.073 0.000 2.363 187 D HA -0.033 4.608 4.640 0.002 0.000 0.220 187 D C 1.240 177.632 176.300 0.153 0.000 0.994 187 D CA 0.411 54.460 54.000 0.082 0.000 0.890 187 D CB -0.120 40.736 40.800 0.094 0.000 0.906 187 D HN 0.479 nan 8.370 nan 0.000 0.530 188 R N 0.653 121.257 120.500 0.172 0.000 2.280 188 R HA -0.065 4.277 4.340 0.002 0.000 0.207 188 R C 0.407 176.881 176.300 0.291 0.000 1.043 188 R CA 0.758 57.013 56.100 0.258 0.000 1.006 188 R CB 0.257 30.618 30.300 0.101 0.000 0.885 188 R HN 0.065 nan 8.270 nan 0.000 0.467 189 D N -0.186 120.320 120.400 0.178 0.000 2.348 189 D HA -0.058 4.583 4.640 0.002 0.000 0.211 189 D C 1.163 177.539 176.300 0.126 0.000 0.998 189 D CA 0.466 54.572 54.000 0.177 0.000 0.873 189 D CB 0.248 41.127 40.800 0.131 0.000 0.925 189 D HN 0.146 nan 8.370 nan 0.000 0.524 190 K N -0.052 120.350 120.400 0.002 0.000 2.432 190 K HA -0.059 4.262 4.320 0.002 0.000 0.196 190 K C 0.945 177.350 176.600 -0.325 0.000 1.038 190 K CA 0.653 56.833 56.287 -0.178 0.000 0.986 190 K CB 0.251 32.572 32.500 -0.297 0.000 0.782 190 K HN 0.273 nan 8.250 nan 0.000 0.485 191 H N -2.766 116.407 119.070 0.171 0.000 2.501 191 H HA 0.111 4.668 4.556 0.002 0.000 0.281 191 H C -0.316 175.036 175.328 0.040 0.000 0.988 191 H CA -0.069 56.030 56.048 0.086 0.000 1.232 191 H CB 0.335 30.130 29.762 0.054 0.000 1.455 191 H HN -0.088 nan 8.280 nan 0.000 0.501 192 Y N 0.699 121.144 120.300 0.241 0.000 2.352 192 Y HA 0.142 4.693 4.550 0.002 0.000 0.326 192 Y C 0.103 176.144 175.900 0.235 0.000 1.166 192 Y CA -0.737 57.460 58.100 0.162 0.000 1.182 192 Y CB 0.719 39.230 38.460 0.085 0.000 1.216 192 Y HN 0.251 nan 8.280 nan 0.000 0.474 193 Y N -0.878 119.602 120.300 0.301 0.000 2.435 193 Y HA 0.459 5.011 4.550 0.002 0.000 0.270 193 Y C -0.812 175.289 175.900 0.335 0.000 1.093 193 Y CA -1.163 57.084 58.100 0.245 0.000 1.226 193 Y CB 0.816 39.367 38.460 0.151 0.000 1.289 193 Y HN 0.315 nan 8.280 nan 0.000 0.529 194 F N 2.593 122.460 119.950 -0.138 0.000 2.651 194 F HA 0.525 5.053 4.527 0.001 0.000 0.329 194 F C 0.176 175.976 175.800 0.000 0.000 1.186 194 F CA -1.632 56.339 58.000 -0.048 0.000 1.046 194 F CB 1.076 40.016 39.000 -0.100 0.000 1.296 194 F HN -0.040 nan 8.300 nan 0.000 0.497 195 K N 2.338 122.429 120.400 -0.514 0.000 5.335 195 K HA -0.283 4.038 4.320 0.002 0.000 0.272 195 K C 0.218 176.797 176.600 -0.036 0.000 0.665 195 K CA 2.265 58.324 56.287 -0.380 0.000 0.885 195 K CB -1.318 30.841 32.500 -0.568 0.000 0.784 195 K HN 0.886 nan 8.250 nan 0.000 0.859 196 D N -0.373 120.084 120.400 0.094 0.000 2.895 196 D HA 0.159 4.800 4.640 0.002 0.000 0.350 196 D C -0.760 175.592 176.300 0.086 0.000 1.389 196 D CA -0.315 53.820 54.000 0.225 0.000 0.812 196 D CB -0.634 40.232 40.800 0.110 0.000 1.164 196 D HN 0.244 nan 8.370 nan 0.000 0.455 197 Y N 1.065 121.255 120.300 -0.183 0.000 2.353 197 Y HA 0.487 5.038 4.550 0.002 0.000 0.340 197 Y C 1.183 176.761 175.900 -0.538 0.000 0.972 197 Y CA -0.386 57.468 58.100 -0.410 0.000 1.157 197 Y CB 1.079 39.110 38.460 -0.715 0.000 1.157 197 Y HN 0.157 nan 8.280 nan 0.000 0.495 198 K N 1.614 121.854 120.400 -0.267 0.000 2.240 198 K HA 0.905 5.226 4.320 0.002 0.000 0.237 198 K C -1.080 175.611 176.600 0.151 0.000 1.027 198 K CA -0.587 55.560 56.287 -0.234 0.000 0.937 198 K CB 0.685 32.931 32.500 -0.423 0.000 1.171 198 K HN 0.413 nan 8.250 nan 0.000 0.479 199 V N 1.350 121.340 119.914 0.126 0.000 2.540 199 V HA 0.455 4.576 4.120 0.002 0.000 0.302 199 V C -0.372 175.767 176.094 0.074 0.000 1.035 199 V CA -0.866 61.514 62.300 0.134 0.000 0.873 199 V CB 1.293 33.183 31.823 0.111 0.000 0.992 199 V HN 0.924 nan 8.190 nan 0.000 0.428 200 E N 1.297 121.527 120.200 0.051 0.000 2.264 200 E HA 0.588 4.939 4.350 0.002 0.000 0.260 200 E C -0.220 176.393 176.600 0.023 0.000 0.961 200 E CA -0.554 55.865 56.400 0.031 0.000 0.834 200 E CB 2.217 31.927 29.700 0.017 0.000 1.230 200 E HN 0.832 nan 8.360 nan 0.000 0.412 201 S N 0.000 115.710 115.700 0.017 0.000 2.498 201 S HA 0.000 4.471 4.470 0.002 0.000 0.327 201 S CA 0.000 58.206 58.200 0.011 0.000 1.107 201 S CB 0.000 63.207 63.200 0.011 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517