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 3gvd_1_G DATA FIRST_RESID 1 DATA SEQUENCE MSSEELEQVW SNIKSEARAL AECEPMLASF FHATLLKHEN LGSALSYILA DATA SEQUENCE NKLANPIMPA IAIREVVEEA YRSDAHMIVS AARDILAVRL RDPAVDKYST DATA SEQUENCE PLLYLKGFHA LQAYRIGHWL WAQDRKALAI YLQNQVSVAF GVDIHPAATI DATA SEQUENCE GCGIMLDHAT GIVIGETAVV ENDVSILQSV TLGGTGKTSG DRHPKIREGV DATA SEQUENCE MIGAGAKILG NIEVGRGAKI GAGSVVLQSV PAHTTAAGVP ARIVGKPESD DATA SEQUENCE KPSLDMDQHF NGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 S N 1.280 116.985 115.700 0.007 0.000 2.525 2 S HA 0.114 4.584 4.470 0.000 0.000 0.285 2 S C 1.206 175.801 174.600 -0.009 0.000 1.283 2 S CA 0.599 58.799 58.200 0.000 0.000 1.072 2 S CB 0.729 63.930 63.200 0.000 0.000 0.867 2 S HN 0.983 nan 8.310 nan 0.000 0.492 3 S N 3.438 119.130 115.700 -0.013 0.000 2.407 3 S HA -0.232 4.238 4.470 0.000 0.000 0.235 3 S C 1.661 176.250 174.600 -0.019 0.000 1.036 3 S CA 2.108 60.295 58.200 -0.023 0.000 1.013 3 S CB -0.551 62.635 63.200 -0.024 0.000 0.820 3 S HN 0.913 nan 8.310 nan 0.000 0.476 4 E N 0.248 120.440 120.200 -0.013 0.000 2.072 4 E HA -0.149 4.202 4.350 0.000 0.000 0.191 4 E C 2.069 178.659 176.600 -0.017 0.000 0.985 4 E CA 1.297 57.690 56.400 -0.012 0.000 0.801 4 E CB -0.177 29.518 29.700 -0.010 0.000 0.750 4 E HN 0.749 nan 8.360 nan 0.000 0.452 5 E N 0.310 120.501 120.200 -0.016 0.000 2.051 5 E HA -0.205 4.146 4.350 0.000 0.000 0.192 5 E C 2.194 178.775 176.600 -0.030 0.000 0.991 5 E CA 0.934 57.321 56.400 -0.023 0.000 0.799 5 E CB -0.138 29.555 29.700 -0.011 0.000 0.748 5 E HN 0.212 nan 8.360 nan 0.000 0.449 6 L N 1.974 123.183 121.223 -0.023 0.000 1.989 6 L HA -0.249 4.091 4.340 0.000 0.000 0.211 6 L C 2.368 179.239 176.870 0.001 0.000 1.071 6 L CA 2.451 57.276 54.840 -0.024 0.000 0.749 6 L CB -0.576 41.457 42.059 -0.043 0.000 0.890 6 L HN 0.136 nan 8.230 nan 0.000 0.431 7 E N -1.154 119.051 120.200 0.008 0.000 2.153 7 E HA -0.323 4.027 4.350 0.000 0.000 0.194 7 E C 2.096 178.723 176.600 0.045 0.000 0.988 7 E CA 1.342 57.777 56.400 0.059 0.000 0.811 7 E CB -0.613 29.110 29.700 0.038 0.000 0.746 7 E HN 0.621 nan 8.360 nan 0.000 0.466 8 Q N 0.962 120.750 119.800 -0.020 0.000 2.170 8 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 8 Q C 2.050 177.954 176.000 -0.161 0.000 0.976 8 Q CA 1.720 57.477 55.803 -0.076 0.000 0.858 8 Q CB -0.180 28.511 28.738 -0.079 0.000 0.907 8 Q HN 0.301 nan 8.270 nan 0.000 0.433 9 V N -0.292 119.529 119.914 -0.155 0.000 2.379 9 V HA -0.189 3.932 4.120 0.000 0.000 0.245 9 V C 1.884 177.908 176.094 -0.116 0.000 1.044 9 V CA 1.759 63.894 62.300 -0.276 0.000 1.036 9 V CB -0.786 30.934 31.823 -0.172 0.000 0.664 9 V HN 0.614 nan 8.190 nan 0.000 0.453 10 W N 0.566 121.758 121.300 -0.180 0.000 2.355 10 W HA -0.227 4.433 4.660 0.000 0.000 0.309 10 W C 2.550 178.992 176.519 -0.127 0.000 1.206 10 W CA 1.694 58.960 57.345 -0.132 0.000 1.284 10 W CB -0.068 29.332 29.460 -0.101 0.000 1.145 10 W HN 0.285 nan 8.180 nan 0.000 0.502 11 S N 0.977 116.582 115.700 -0.159 0.000 2.356 11 S HA -0.226 4.244 4.470 0.000 0.000 0.223 11 S C 1.317 175.744 174.600 -0.289 0.000 1.032 11 S CA 1.727 59.777 58.200 -0.251 0.000 1.005 11 S CB -0.587 62.538 63.200 -0.124 0.000 0.867 11 S HN 0.301 nan 8.310 nan 0.000 0.449 12 N N 1.314 119.861 118.700 -0.254 0.000 2.223 12 N HA 0.038 4.778 4.740 0.000 0.000 0.185 12 N C 1.578 176.971 175.510 -0.195 0.000 1.016 12 N CA 0.790 53.719 53.050 -0.202 0.000 0.863 12 N CB -0.406 37.928 38.487 -0.255 0.000 0.983 12 N HN 0.374 nan 8.380 nan 0.000 0.429 13 I N 1.104 121.500 120.570 -0.290 0.000 2.202 13 I HA -0.212 3.959 4.170 0.000 0.000 0.242 13 I C 2.120 177.970 176.117 -0.444 0.000 1.091 13 I CA 1.134 62.251 61.300 -0.305 0.000 1.368 13 I CB -0.017 37.797 38.000 -0.311 0.000 1.058 13 I HN 0.020 nan 8.210 nan 0.000 0.410 14 K N -0.122 119.869 120.400 -0.682 0.000 2.147 14 K HA -0.180 4.140 4.320 0.000 0.000 0.205 14 K C 2.340 178.728 176.600 -0.353 0.000 1.049 14 K CA 1.535 57.463 56.287 -0.597 0.000 0.936 14 K CB -0.179 31.890 32.500 -0.718 0.000 0.722 14 K HN 0.201 nan 8.250 nan 0.000 0.446 15 S N 1.132 116.659 115.700 -0.288 0.000 2.348 15 S HA -0.184 4.286 4.470 0.000 0.000 0.221 15 S C 1.673 176.166 174.600 -0.178 0.000 1.033 15 S CA 1.382 59.467 58.200 -0.191 0.000 1.010 15 S CB -0.126 62.988 63.200 -0.144 0.000 0.891 15 S HN 0.268 nan 8.310 nan 0.000 0.442 16 E N 0.967 121.060 120.200 -0.177 0.000 2.097 16 E HA -0.186 4.164 4.350 0.000 0.000 0.196 16 E C 2.388 178.834 176.600 -0.257 0.000 1.000 16 E CA 1.194 57.489 56.400 -0.175 0.000 0.804 16 E CB -0.400 29.215 29.700 -0.141 0.000 0.740 16 E HN 0.655 nan 8.360 nan 0.000 0.454 17 A N 1.573 124.213 122.820 -0.300 0.000 1.902 17 A HA -0.211 4.110 4.320 0.000 0.000 0.217 17 A C 2.080 179.501 177.584 -0.272 0.000 1.181 17 A CA 1.390 53.210 52.037 -0.362 0.000 0.623 17 A CB -0.423 18.398 19.000 -0.298 0.000 0.818 17 A HN 0.098 nan 8.150 nan 0.000 0.443 18 R N -0.608 119.779 120.500 -0.188 0.000 2.096 18 R HA -0.096 4.244 4.340 0.000 0.000 0.235 18 R C 2.408 178.650 176.300 -0.097 0.000 1.127 18 R CA 1.214 57.247 56.100 -0.111 0.000 0.968 18 R CB -0.437 29.805 30.300 -0.095 0.000 0.861 18 R HN 0.529 nan 8.270 nan 0.000 0.440 19 A N 1.010 123.754 122.820 -0.127 0.000 1.929 19 A HA -0.082 4.238 4.320 0.000 0.000 0.216 19 A C 2.009 179.521 177.584 -0.120 0.000 1.176 19 A CA 0.799 52.777 52.037 -0.100 0.000 0.628 19 A CB -0.201 18.743 19.000 -0.094 0.000 0.816 19 A HN 0.055 nan 8.150 nan 0.000 0.444 20 L N -0.256 120.812 121.223 -0.258 0.000 2.046 20 L HA -0.158 4.182 4.340 0.000 0.000 0.208 20 L C 2.958 179.786 176.870 -0.071 0.000 1.077 20 L CA 1.886 56.494 54.840 -0.387 0.000 0.747 20 L CB -1.712 39.598 42.059 -1.249 0.000 0.896 20 L HN 0.435 nan 8.230 nan 0.000 0.432 21 A N 0.521 123.344 122.820 0.005 0.000 1.834 21 A HA -0.238 4.083 4.320 0.000 0.000 0.216 21 A C 2.061 179.736 177.584 0.151 0.000 1.203 21 A CA 1.853 54.029 52.037 0.232 0.000 0.621 21 A CB -0.784 18.320 19.000 0.173 0.000 0.841 21 A HN 0.623 nan 8.150 nan 0.000 0.446 22 E N -0.872 119.372 120.200 0.073 0.000 2.267 22 E HA -0.210 4.140 4.350 0.000 0.000 0.197 22 E C 1.985 178.620 176.600 0.058 0.000 0.998 22 E CA 1.247 57.680 56.400 0.054 0.000 0.830 22 E CB -0.690 29.025 29.700 0.025 0.000 0.751 22 E HN 0.537 nan 8.360 nan 0.000 0.491 23 C N 0.859 120.198 119.300 0.065 0.000 2.500 23 C HA 0.001 4.461 4.460 0.000 0.000 0.279 23 C C 1.205 176.260 174.990 0.110 0.000 1.288 23 C CA 0.538 59.598 59.018 0.070 0.000 1.710 23 C CB -0.330 27.441 27.740 0.050 0.000 2.052 23 C HN 0.381 nan 8.230 nan 0.000 0.488 24 E N -0.225 120.087 120.200 0.187 0.000 2.346 24 E HA 0.303 4.653 4.350 0.000 0.000 0.239 24 E C -1.951 174.758 176.600 0.182 0.000 0.943 24 E CA -2.226 54.291 56.400 0.195 0.000 0.751 24 E CB 0.913 30.773 29.700 0.266 0.000 1.241 24 E HN 0.169 nan 8.360 nan 0.000 0.423 25 P HA -0.108 nan 4.420 nan 0.000 0.220 25 P C 1.164 178.506 177.300 0.070 0.000 1.148 25 P CA 1.164 64.318 63.100 0.090 0.000 0.803 25 P CB 0.133 31.867 31.700 0.058 0.000 0.782 26 M N -1.755 117.877 119.600 0.054 0.000 2.229 26 M HA -0.094 4.386 4.480 0.000 0.000 0.264 26 M C 1.564 177.858 176.300 -0.010 0.000 1.063 26 M CA 1.607 56.918 55.300 0.017 0.000 1.114 26 M CB -0.541 32.060 32.600 0.003 0.000 1.387 26 M HN -0.054 nan 8.290 nan 0.000 0.420 27 L N -1.059 120.158 121.223 -0.011 0.000 2.616 27 L HA 0.207 4.547 4.340 0.000 0.000 0.229 27 L C 2.496 179.281 176.870 -0.142 0.000 1.110 27 L CA -0.158 54.566 54.840 -0.193 0.000 0.884 27 L CB -0.374 41.428 42.059 -0.428 0.000 1.115 27 L HN 0.164 nan 8.230 nan 0.000 0.481 28 A N -0.155 122.741 122.820 0.128 0.000 1.903 28 A HA -0.272 4.048 4.320 0.000 0.000 0.219 28 A C 2.496 180.196 177.584 0.192 0.000 1.191 28 A CA 2.555 54.740 52.037 0.247 0.000 0.638 28 A CB -0.705 18.395 19.000 0.167 0.000 0.823 28 A HN 0.360 nan 8.150 nan 0.000 0.451 29 S N -1.499 114.271 115.700 0.117 0.000 2.368 29 S HA -0.092 4.378 4.470 0.000 0.000 0.224 29 S C 1.623 176.321 174.600 0.163 0.000 1.029 29 S CA 1.303 59.575 58.200 0.120 0.000 0.988 29 S CB -0.511 62.737 63.200 0.080 0.000 0.838 29 S HN 0.635 nan 8.310 nan 0.000 0.462 30 F N 2.215 122.137 119.950 -0.046 0.000 2.043 30 F HA -0.178 4.349 4.527 0.000 0.000 0.297 30 F C 1.658 177.450 175.800 -0.014 0.000 1.121 30 F CA 1.450 59.402 58.000 -0.080 0.000 1.199 30 F CB -0.681 38.171 39.000 -0.248 0.000 0.968 30 F HN 0.140 nan 8.300 nan 0.000 0.478 31 F N 0.074 119.998 119.950 -0.043 0.000 2.202 31 F HA -0.203 4.324 4.527 0.000 0.000 0.301 31 F C 2.821 178.527 175.800 -0.155 0.000 1.082 31 F CA 1.721 59.609 58.000 -0.187 0.000 1.313 31 F CB -1.543 37.456 39.000 -0.002 0.000 1.024 31 F HN 0.260 nan 8.300 nan 0.000 0.495 32 H N -0.179 118.914 119.070 0.038 0.000 2.307 32 H HA 0.002 4.558 4.556 0.000 0.000 0.303 32 H C 2.208 177.435 175.328 -0.168 0.000 1.073 32 H CA 1.461 57.482 56.048 -0.045 0.000 1.338 32 H CB -0.085 29.669 29.762 -0.014 0.000 1.389 32 H HN 0.193 nan 8.280 nan 0.000 0.503 33 A N -0.629 122.161 122.820 -0.049 0.000 2.015 33 A HA -0.104 4.216 4.320 0.000 0.000 0.219 33 A C 2.527 179.753 177.584 -0.598 0.000 1.163 33 A CA 1.901 53.801 52.037 -0.229 0.000 0.646 33 A CB -0.734 18.277 19.000 0.018 0.000 0.806 33 A HN 0.493 nan 8.150 nan 0.000 0.448 34 T N -1.562 112.751 114.554 -0.401 0.000 3.010 34 T HA 0.245 4.595 4.350 0.000 0.000 0.252 34 T C 1.501 176.208 174.700 0.013 0.000 1.047 34 T CA 1.162 63.078 62.100 -0.305 0.000 1.140 34 T CB -0.155 68.485 68.868 -0.380 0.000 0.885 34 T HN 0.326 nan 8.240 nan 0.000 0.464 35 L N -0.627 120.554 121.223 -0.071 0.000 2.777 35 L HA 0.370 4.710 4.340 0.000 0.000 0.172 35 L C 2.260 179.091 176.870 -0.066 0.000 1.179 35 L CA 0.118 54.993 54.840 0.058 0.000 0.859 35 L CB -0.527 41.476 42.059 -0.094 0.000 1.269 35 L HN 0.077 nan 8.230 nan 0.000 0.511 36 L N 0.698 121.773 121.223 -0.247 0.000 2.051 36 L HA -0.247 4.093 4.340 0.000 0.000 0.214 36 L C 2.339 178.985 176.870 -0.374 0.000 1.076 36 L CA 1.624 56.272 54.840 -0.320 0.000 0.758 36 L CB -0.621 41.225 42.059 -0.356 0.000 0.890 36 L HN 0.248 nan 8.230 nan 0.000 0.433 37 K N -1.144 118.889 120.400 -0.611 0.000 2.504 37 K HA -0.033 4.287 4.320 0.000 0.000 0.195 37 K C 0.056 176.429 176.600 -0.379 0.000 1.036 37 K CA 0.261 56.218 56.287 -0.549 0.000 0.984 37 K CB 0.032 32.151 32.500 -0.635 0.000 0.788 37 K HN 0.327 nan 8.250 nan 0.000 0.488 38 H N -0.147 118.928 119.070 0.008 0.000 2.499 38 H HA 0.137 4.693 4.556 0.000 0.000 0.340 38 H C 0.628 176.087 175.328 0.218 0.000 1.148 38 H CA -0.314 55.783 56.048 0.082 0.000 1.215 38 H CB 1.745 31.547 29.762 0.067 0.000 1.529 38 H HN -0.022 nan 8.280 nan 0.000 0.510 39 E N 1.192 121.511 120.200 0.198 0.000 2.442 39 E HA -0.014 4.337 4.350 0.000 0.000 0.195 39 E C -0.149 176.437 176.600 -0.023 0.000 1.030 39 E CA 0.285 56.782 56.400 0.163 0.000 0.869 39 E CB 0.348 30.080 29.700 0.053 0.000 0.857 39 E HN 0.679 nan 8.360 nan 0.000 0.505 40 N N -1.575 116.806 118.700 -0.531 0.000 2.927 40 N HA 0.043 4.783 4.740 0.000 0.000 0.248 40 N C 0.145 174.595 175.510 -1.767 0.000 1.443 40 N CA -0.629 51.676 53.050 -1.242 0.000 0.870 40 N CB 0.536 38.675 38.487 -0.581 0.000 1.444 40 N HN -0.202 nan 8.380 nan 0.000 0.519 41 L N 0.409 120.737 121.223 -1.492 0.000 2.046 41 L HA 0.248 4.588 4.340 0.000 0.000 0.208 41 L C 1.983 178.494 176.870 -0.598 0.000 1.077 41 L CA 2.489 56.737 54.840 -0.987 0.000 0.747 41 L CB -1.232 40.577 42.059 -0.417 0.000 0.896 41 L HN 0.934 nan 8.230 nan 0.000 0.432 42 G N -1.957 106.523 108.800 -0.533 0.000 2.462 42 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 42 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 42 G C 1.617 176.384 174.900 -0.221 0.000 1.121 42 G CA 0.937 45.787 45.100 -0.417 0.000 0.758 42 G HN 0.475 nan 8.290 nan 0.000 0.559 43 S N 0.386 115.873 115.700 -0.355 0.000 2.395 43 S HA 0.174 4.644 4.470 0.000 0.000 0.225 43 S C 2.705 176.906 174.600 -0.665 0.000 1.027 43 S CA 0.832 58.803 58.200 -0.381 0.000 0.965 43 S CB -0.112 62.909 63.200 -0.299 0.000 0.812 43 S HN 0.534 nan 8.310 nan 0.000 0.482 44 A N 0.758 123.239 122.820 -0.565 0.000 2.014 44 A HA 0.095 4.416 4.320 0.000 0.000 0.218 44 A C 1.972 179.531 177.584 -0.041 0.000 1.163 44 A CA 0.845 52.692 52.037 -0.316 0.000 0.652 44 A CB -0.371 18.694 19.000 0.108 0.000 0.808 44 A HN 0.416 nan 8.150 nan 0.000 0.449 45 L N 0.452 121.673 121.223 -0.004 0.000 2.209 45 L HA -0.017 4.323 4.340 0.000 0.000 0.207 45 L C 2.640 179.641 176.870 0.217 0.000 1.094 45 L CA 2.379 57.321 54.840 0.171 0.000 0.790 45 L CB -0.541 41.618 42.059 0.167 0.000 0.932 45 L HN 0.455 nan 8.230 nan 0.000 0.447 46 S N -1.988 113.825 115.700 0.188 0.000 2.428 46 S HA -0.235 4.235 4.470 0.000 0.000 0.230 46 S C 2.129 176.777 174.600 0.080 0.000 1.014 46 S CA 1.060 59.306 58.200 0.077 0.000 0.957 46 S CB -1.001 62.207 63.200 0.013 0.000 0.784 46 S HN 0.558 nan 8.310 nan 0.000 0.499 47 Y N 1.128 121.407 120.300 -0.035 0.000 2.243 47 Y HA 0.129 4.679 4.550 0.000 0.000 0.293 47 Y C 2.150 178.085 175.900 0.058 0.000 1.124 47 Y CA 1.043 59.148 58.100 0.008 0.000 1.159 47 Y CB -0.242 38.221 38.460 0.004 0.000 1.008 47 Y HN 0.317 nan 8.280 nan 0.000 0.527 48 I N 0.134 120.890 120.570 0.311 0.000 2.163 48 I HA -0.267 3.903 4.170 0.000 0.000 0.240 48 I C 2.027 178.226 176.117 0.137 0.000 1.081 48 I CA 1.564 63.009 61.300 0.242 0.000 1.353 48 I CB -0.639 37.504 38.000 0.239 0.000 1.054 48 I HN 0.274 nan 8.210 nan 0.000 0.407 49 L N 0.460 121.770 121.223 0.144 0.000 2.042 49 L HA -0.237 4.103 4.340 0.000 0.000 0.210 49 L C 2.656 179.569 176.870 0.070 0.000 1.076 49 L CA 1.554 56.467 54.840 0.122 0.000 0.749 49 L CB -0.936 41.195 42.059 0.120 0.000 0.893 49 L HN 0.384 nan 8.230 nan 0.000 0.432 50 A N -0.295 122.539 122.820 0.024 0.000 1.972 50 A HA -0.196 4.124 4.320 0.000 0.000 0.219 50 A C 1.986 179.555 177.584 -0.024 0.000 1.169 50 A CA 1.737 53.761 52.037 -0.022 0.000 0.635 50 A CB -0.450 18.503 19.000 -0.078 0.000 0.810 50 A HN 0.443 nan 8.150 nan 0.000 0.446 51 N N -0.729 117.964 118.700 -0.012 0.000 2.354 51 N HA -0.042 4.698 4.740 0.000 0.000 0.179 51 N C 1.510 177.052 175.510 0.055 0.000 1.021 51 N CA 1.084 54.140 53.050 0.010 0.000 0.887 51 N CB -0.078 38.438 38.487 0.048 0.000 0.974 51 N HN 0.418 nan 8.380 nan 0.000 0.437 52 K N 0.261 120.711 120.400 0.084 0.000 2.305 52 K HA 0.241 4.561 4.320 0.000 0.000 0.199 52 K C 1.596 178.249 176.600 0.090 0.000 1.047 52 K CA 0.367 56.747 56.287 0.155 0.000 0.976 52 K CB 0.306 32.948 32.500 0.236 0.000 0.765 52 K HN 0.090 nan 8.250 nan 0.000 0.474 53 L N -0.342 120.908 121.223 0.045 0.000 2.575 53 L HA 0.344 4.684 4.340 0.000 0.000 0.228 53 L C 0.526 177.392 176.870 -0.007 0.000 1.075 53 L CA -0.328 54.502 54.840 -0.016 0.000 0.867 53 L CB -0.158 41.916 42.059 0.025 0.000 1.097 53 L HN -0.005 nan 8.230 nan 0.000 0.485 54 A N 1.549 124.375 122.820 0.010 0.000 2.624 54 A HA -0.035 4.285 4.320 0.000 0.000 0.231 54 A C -0.066 177.527 177.584 0.016 0.000 1.034 54 A CA 0.903 52.949 52.037 0.014 0.000 0.754 54 A CB -0.300 18.701 19.000 0.002 0.000 0.953 54 A HN 0.516 nan 8.150 nan 0.000 0.509 55 N N 0.933 119.657 118.700 0.040 0.000 2.484 55 N HA 0.500 5.240 4.740 0.000 0.000 0.269 55 N C -2.466 173.070 175.510 0.043 0.000 1.237 55 N CA -1.361 51.717 53.050 0.046 0.000 0.838 55 N CB 1.856 40.401 38.487 0.096 0.000 1.593 55 N HN 0.104 nan 8.380 nan 0.000 0.485 56 P HA -0.076 nan 4.420 nan 0.000 0.217 56 P C 0.982 178.295 177.300 0.021 0.000 1.148 56 P CA 1.197 64.309 63.100 0.020 0.000 0.828 56 P CB 0.227 31.937 31.700 0.017 0.000 0.783 57 I N -2.356 118.240 120.570 0.044 0.000 2.226 57 I HA -0.134 4.036 4.170 0.000 0.000 0.245 57 I C 1.593 177.694 176.117 -0.027 0.000 1.100 57 I CA 1.245 62.556 61.300 0.019 0.000 1.374 57 I CB -0.120 37.921 38.000 0.069 0.000 1.057 57 I HN -0.012 nan 8.210 nan 0.000 0.413 58 M N 1.348 120.957 119.600 0.015 0.000 2.060 58 M HA 0.389 4.869 4.480 0.000 0.000 0.275 58 M C -2.728 173.582 176.300 0.016 0.000 0.919 58 M CA -1.877 53.413 55.300 -0.017 0.000 0.970 58 M CB 1.779 34.340 32.600 -0.065 0.000 1.670 58 M HN -0.295 nan 8.290 nan 0.000 0.440 59 P HA 0.243 nan 4.420 nan 0.000 0.274 59 P C 0.137 177.426 177.300 -0.019 0.000 1.237 59 P CA -0.050 63.045 63.100 -0.008 0.000 0.793 59 P CB 0.609 32.299 31.700 -0.016 0.000 0.977 60 A N 2.374 125.176 122.820 -0.030 0.000 1.896 60 A HA -0.255 4.065 4.320 0.000 0.000 0.220 60 A C 2.082 179.623 177.584 -0.071 0.000 1.206 60 A CA 2.092 54.094 52.037 -0.058 0.000 0.647 60 A CB -1.858 17.086 19.000 -0.093 0.000 0.828 60 A HN 0.677 nan 8.150 nan 0.000 0.455 61 I N -1.169 119.362 120.570 -0.065 0.000 2.423 61 I HA -0.233 3.937 4.170 0.000 0.000 0.254 61 I C 2.411 178.501 176.117 -0.045 0.000 1.151 61 I CA 1.375 62.640 61.300 -0.058 0.000 1.421 61 I CB -0.107 37.870 38.000 -0.040 0.000 1.079 61 I HN 0.363 nan 8.210 nan 0.000 0.431 62 A N 0.296 123.092 122.820 -0.040 0.000 1.997 62 A HA 0.075 4.395 4.320 0.000 0.000 0.212 62 A C 2.109 179.669 177.584 -0.039 0.000 1.178 62 A CA 0.346 52.361 52.037 -0.038 0.000 0.698 62 A CB -0.424 18.553 19.000 -0.038 0.000 0.842 62 A HN 0.418 nan 8.150 nan 0.000 0.458 63 I N -0.586 119.963 120.570 -0.034 0.000 2.179 63 I HA -0.243 3.927 4.170 0.000 0.000 0.242 63 I C 2.665 178.746 176.117 -0.061 0.000 1.088 63 I CA 1.569 62.852 61.300 -0.029 0.000 1.357 63 I CB -0.287 37.709 38.000 -0.007 0.000 1.051 63 I HN 0.346 nan 8.210 nan 0.000 0.409 64 R N 1.000 121.459 120.500 -0.069 0.000 2.105 64 R HA -0.250 4.090 4.340 0.000 0.000 0.239 64 R C 2.133 178.376 176.300 -0.096 0.000 1.135 64 R CA 1.827 57.875 56.100 -0.086 0.000 0.967 64 R CB -0.110 30.145 30.300 -0.074 0.000 0.861 64 R HN 0.305 nan 8.270 nan 0.000 0.442 65 E N -0.524 119.634 120.200 -0.070 0.000 2.058 65 E HA -0.171 4.179 4.350 0.000 0.000 0.194 65 E C 1.851 178.398 176.600 -0.089 0.000 0.997 65 E CA 1.803 58.165 56.400 -0.064 0.000 0.801 65 E CB 0.081 29.756 29.700 -0.041 0.000 0.746 65 E HN 0.153 nan 8.360 nan 0.000 0.450 66 V N -0.280 119.585 119.914 -0.082 0.000 2.358 66 V HA -0.223 3.897 4.120 0.000 0.000 0.246 66 V C 2.261 178.233 176.094 -0.202 0.000 1.047 66 V CA 1.361 63.616 62.300 -0.076 0.000 1.035 66 V CB -0.344 31.469 31.823 -0.017 0.000 0.658 66 V HN 0.180 nan 8.190 nan 0.000 0.452 67 V N 0.088 119.848 119.914 -0.258 0.000 2.287 67 V HA -0.280 3.840 4.120 0.000 0.000 0.248 67 V C 2.485 178.182 176.094 -0.662 0.000 1.053 67 V CA 2.135 64.138 62.300 -0.494 0.000 1.027 67 V CB -0.691 30.865 31.823 -0.445 0.000 0.646 67 V HN 0.617 nan 8.190 nan 0.000 0.447 68 E N -0.345 119.624 120.200 -0.384 0.000 2.204 68 E HA -0.245 4.105 4.350 0.000 0.000 0.194 68 E C 2.210 178.668 176.600 -0.238 0.000 0.989 68 E CA 1.064 57.312 56.400 -0.254 0.000 0.824 68 E CB -0.076 29.555 29.700 -0.117 0.000 0.756 68 E HN 0.737 nan 8.360 nan 0.000 0.477 69 E N 0.806 120.853 120.200 -0.254 0.000 2.150 69 E HA -0.154 4.196 4.350 0.000 0.000 0.193 69 E C 1.949 178.237 176.600 -0.519 0.000 0.985 69 E CA 0.870 57.134 56.400 -0.225 0.000 0.814 69 E CB 0.061 29.714 29.700 -0.079 0.000 0.752 69 E HN 0.183 nan 8.360 nan 0.000 0.466 70 A N 0.289 122.572 122.820 -0.896 0.000 1.872 70 A HA -0.131 4.189 4.320 0.000 0.000 0.214 70 A C 1.848 179.002 177.584 -0.717 0.000 1.187 70 A CA 0.992 52.104 52.037 -1.541 0.000 0.614 70 A CB -0.784 17.345 19.000 -1.451 0.000 0.826 70 A HN 0.348 nan 8.150 nan 0.000 0.442 71 Y N -0.018 119.994 120.300 -0.480 0.000 2.256 71 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 71 Y C 2.471 178.227 175.900 -0.240 0.000 1.155 71 Y CA 1.212 59.130 58.100 -0.303 0.000 1.203 71 Y CB -0.756 37.568 38.460 -0.228 0.000 0.980 71 Y HN 0.350 nan 8.280 nan 0.000 0.530 72 R N -0.780 119.676 120.500 -0.074 0.000 2.092 72 R HA -0.112 4.228 4.340 0.000 0.000 0.231 72 R C 2.601 178.878 176.300 -0.039 0.000 1.119 72 R CA 1.316 57.383 56.100 -0.056 0.000 0.970 72 R CB -0.234 30.036 30.300 -0.050 0.000 0.864 72 R HN 0.125 nan 8.270 nan 0.000 0.440 73 S N -0.566 115.090 115.700 -0.074 0.000 2.446 73 S HA -0.083 4.387 4.470 0.000 0.000 0.225 73 S C -0.116 174.552 174.600 0.114 0.000 1.016 73 S CA 0.823 59.069 58.200 0.078 0.000 0.943 73 S CB 0.204 63.580 63.200 0.293 0.000 0.786 73 S HN 0.328 nan 8.310 nan 0.000 0.508 74 D N -0.161 120.248 120.400 0.015 0.000 2.472 74 D HA 0.510 5.150 4.640 0.000 0.000 0.248 74 D C 0.410 176.724 176.300 0.022 0.000 1.271 74 D CA 0.081 54.144 54.000 0.106 0.000 0.888 74 D CB 0.692 41.610 40.800 0.195 0.000 1.337 74 D HN 0.092 nan 8.370 nan 0.000 0.526 75 A N 2.296 125.069 122.820 -0.078 0.000 2.076 75 A HA -0.197 4.123 4.320 0.000 0.000 0.220 75 A C 1.656 179.102 177.584 -0.230 0.000 1.160 75 A CA 1.081 52.996 52.037 -0.203 0.000 0.653 75 A CB -0.646 18.195 19.000 -0.265 0.000 0.801 75 A HN 0.687 nan 8.150 nan 0.000 0.455 76 H N -0.406 118.642 119.070 -0.037 0.000 2.489 76 H HA -0.088 4.468 4.556 0.000 0.000 0.293 76 H C 1.926 177.235 175.328 -0.031 0.000 1.066 76 H CA 1.588 57.621 56.048 -0.024 0.000 1.305 76 H CB -0.320 29.451 29.762 0.016 0.000 1.386 76 H HN 0.574 nan 8.280 nan 0.000 0.551 77 M N 0.189 119.828 119.600 0.065 0.000 2.108 77 M HA -0.142 4.338 4.480 0.000 0.000 0.261 77 M C 2.324 178.569 176.300 -0.091 0.000 1.066 77 M CA 1.569 56.888 55.300 0.031 0.000 1.107 77 M CB -0.341 32.316 32.600 0.095 0.000 1.356 77 M HN 0.145 nan 8.290 nan 0.000 0.406 78 I N 0.096 120.509 120.570 -0.262 0.000 2.315 78 I HA -0.198 3.972 4.170 0.000 0.000 0.248 78 I C 2.416 178.437 176.117 -0.161 0.000 1.117 78 I CA 1.015 62.106 61.300 -0.348 0.000 1.404 78 I CB -0.695 36.996 38.000 -0.514 0.000 1.071 78 I HN 0.192 nan 8.210 nan 0.000 0.419 79 V N -2.225 117.627 119.914 -0.102 0.000 2.427 79 V HA -0.183 3.937 4.120 0.000 0.000 0.248 79 V C 2.443 178.548 176.094 0.017 0.000 1.051 79 V CA 1.849 64.131 62.300 -0.031 0.000 1.048 79 V CB -1.154 30.670 31.823 0.000 0.000 0.666 79 V HN 0.292 nan 8.190 nan 0.000 0.456 80 S N 1.362 117.080 115.700 0.031 0.000 2.365 80 S HA -0.205 4.265 4.470 0.000 0.000 0.225 80 S C 2.303 176.937 174.600 0.056 0.000 1.039 80 S CA 2.017 60.246 58.200 0.049 0.000 1.033 80 S CB -0.802 62.432 63.200 0.057 0.000 0.887 80 S HN 0.903 nan 8.310 nan 0.000 0.447 81 A N 1.546 124.389 122.820 0.038 0.000 1.902 81 A HA 0.083 4.403 4.320 0.000 0.000 0.217 81 A C 2.377 180.096 177.584 0.225 0.000 1.181 81 A CA 1.823 53.936 52.037 0.125 0.000 0.623 81 A CB -1.195 17.863 19.000 0.096 0.000 0.818 81 A HN 0.530 nan 8.150 nan 0.000 0.443 82 A N -0.252 122.634 122.820 0.109 0.000 1.865 82 A HA -0.207 4.113 4.320 0.000 0.000 0.217 82 A C 2.240 179.891 177.584 0.112 0.000 1.191 82 A CA 1.642 53.736 52.037 0.095 0.000 0.623 82 A CB -0.567 18.451 19.000 0.031 0.000 0.826 82 A HN 0.428 nan 8.150 nan 0.000 0.444 83 R N -0.019 120.536 120.500 0.092 0.000 2.103 83 R HA -0.162 4.178 4.340 0.000 0.000 0.242 83 R C 1.607 177.978 176.300 0.118 0.000 1.142 83 R CA 1.767 57.921 56.100 0.089 0.000 0.960 83 R CB -0.909 29.432 30.300 0.069 0.000 0.858 83 R HN 0.579 nan 8.270 nan 0.000 0.439 84 D N 0.410 120.907 120.400 0.163 0.000 2.144 84 D HA -0.094 4.546 4.640 0.000 0.000 0.199 84 D C 2.054 178.496 176.300 0.237 0.000 0.984 84 D CA 0.812 54.942 54.000 0.217 0.000 0.834 84 D CB -0.226 40.737 40.800 0.273 0.000 0.955 84 D HN 0.232 nan 8.370 nan 0.000 0.465 85 I N 0.693 121.400 120.570 0.229 0.000 2.113 85 I HA -0.273 3.897 4.170 0.000 0.000 0.238 85 I C 2.442 178.623 176.117 0.107 0.000 1.070 85 I CA 0.801 62.141 61.300 0.067 0.000 1.332 85 I CB -0.300 37.733 38.000 0.055 0.000 1.044 85 I HN -0.047 nan 8.210 nan 0.000 0.402 86 L N 0.639 121.959 121.223 0.161 0.000 2.021 86 L HA -0.313 4.027 4.340 0.000 0.000 0.215 86 L C 2.847 179.768 176.870 0.084 0.000 1.074 86 L CA 1.707 56.647 54.840 0.168 0.000 0.760 86 L CB -1.032 41.109 42.059 0.137 0.000 0.889 86 L HN 0.311 nan 8.230 nan 0.000 0.433 87 A N -0.250 122.615 122.820 0.075 0.000 1.873 87 A HA -0.236 4.084 4.320 0.000 0.000 0.218 87 A C 2.457 180.052 177.584 0.018 0.000 1.193 87 A CA 2.378 54.443 52.037 0.048 0.000 0.629 87 A CB -1.160 17.875 19.000 0.059 0.000 0.826 87 A HN 0.297 nan 8.150 nan 0.000 0.447 88 V N -0.204 119.716 119.914 0.011 0.000 2.358 88 V HA -0.194 3.926 4.120 0.000 0.000 0.246 88 V C 2.465 178.518 176.094 -0.069 0.000 1.047 88 V CA 2.850 65.132 62.300 -0.031 0.000 1.035 88 V CB -0.753 31.045 31.823 -0.042 0.000 0.658 88 V HN 0.588 nan 8.190 nan 0.000 0.452 89 R N 0.439 120.883 120.500 -0.093 0.000 2.094 89 R HA -0.128 4.212 4.340 0.000 0.000 0.239 89 R C 2.093 178.317 176.300 -0.127 0.000 1.137 89 R CA 2.660 58.654 56.100 -0.176 0.000 0.943 89 R CB -1.226 28.879 30.300 -0.325 0.000 0.850 89 R HN 0.614 nan 8.270 nan 0.000 0.433 90 L N -0.595 120.587 121.223 -0.068 0.000 2.056 90 L HA -0.055 4.285 4.340 0.000 0.000 0.207 90 L C 2.546 179.397 176.870 -0.031 0.000 1.078 90 L CA 1.655 56.472 54.840 -0.039 0.000 0.749 90 L CB -0.294 41.763 42.059 -0.003 0.000 0.901 90 L HN 0.173 nan 8.230 nan 0.000 0.433 91 R N -0.907 119.578 120.500 -0.026 0.000 2.173 91 R HA 0.001 4.341 4.340 0.000 0.000 0.208 91 R C 0.277 176.560 176.300 -0.027 0.000 1.035 91 R CA 0.271 56.360 56.100 -0.018 0.000 1.004 91 R CB 0.027 30.322 30.300 -0.009 0.000 0.917 91 R HN 0.095 nan 8.270 nan 0.000 0.462 92 D N 1.172 121.544 120.400 -0.045 0.000 2.412 92 D HA 0.106 4.746 4.640 0.000 0.000 0.224 92 D C -1.699 174.572 176.300 -0.049 0.000 1.093 92 D CA -2.663 51.305 54.000 -0.053 0.000 0.850 92 D CB 1.539 42.291 40.800 -0.080 0.000 1.046 92 D HN -0.112 nan 8.370 nan 0.000 0.507 93 P HA -0.068 nan 4.420 nan 0.000 0.228 93 P C 0.698 177.985 177.300 -0.023 0.000 1.151 93 P CA 0.470 63.556 63.100 -0.024 0.000 0.770 93 P CB 0.349 32.044 31.700 -0.008 0.000 0.786 94 A N -0.526 122.281 122.820 -0.021 0.000 2.195 94 A HA 0.180 4.500 4.320 0.000 0.000 0.210 94 A C 1.013 178.581 177.584 -0.025 0.000 1.165 94 A CA 0.229 52.259 52.037 -0.011 0.000 0.806 94 A CB -0.130 18.877 19.000 0.012 0.000 0.847 94 A HN 0.052 nan 8.150 nan 0.000 0.482 95 V N 2.195 122.079 119.914 -0.050 0.000 2.364 95 V HA 0.277 4.397 4.120 0.000 0.000 0.272 95 V C -0.349 175.686 176.094 -0.099 0.000 1.036 95 V CA -0.072 62.187 62.300 -0.068 0.000 0.880 95 V CB 1.110 32.880 31.823 -0.090 0.000 0.991 95 V HN 0.605 nan 8.190 nan 0.000 0.460 96 D N 2.366 122.710 120.400 -0.094 0.000 2.571 96 D HA 0.235 4.875 4.640 0.000 0.000 0.239 96 D C -0.012 176.200 176.300 -0.148 0.000 1.267 96 D CA -0.296 53.633 54.000 -0.118 0.000 0.823 96 D CB 0.388 41.144 40.800 -0.073 0.000 1.056 96 D HN 0.463 nan 8.370 nan 0.000 0.494 97 K N -0.232 120.068 120.400 -0.166 0.000 2.525 97 K HA 0.227 4.547 4.320 0.000 0.000 0.254 97 K C -0.572 175.915 176.600 -0.189 0.000 0.934 97 K CA -0.794 55.399 56.287 -0.157 0.000 0.802 97 K CB 1.712 34.174 32.500 -0.063 0.000 1.295 97 K HN -0.255 nan 8.250 nan 0.000 0.433 98 Y N 0.394 120.643 120.300 -0.085 0.000 2.403 98 Y HA -0.224 4.326 4.550 0.000 0.000 0.291 98 Y C 2.348 178.168 175.900 -0.133 0.000 1.143 98 Y CA 1.645 59.685 58.100 -0.100 0.000 1.257 98 Y CB 0.037 38.447 38.460 -0.084 0.000 0.984 98 Y HN 0.616 nan 8.280 nan 0.000 0.550 99 S N -2.495 113.210 115.700 0.009 0.000 2.501 99 S HA -0.077 4.393 4.470 0.000 0.000 0.220 99 S C 1.827 176.370 174.600 -0.095 0.000 0.997 99 S CA 0.816 58.983 58.200 -0.056 0.000 0.919 99 S CB -0.628 62.520 63.200 -0.086 0.000 0.778 99 S HN 0.310 nan 8.310 nan 0.000 0.523 100 T N 3.877 118.396 114.554 -0.057 0.000 2.643 100 T HA -0.002 4.349 4.350 0.000 0.000 0.264 100 T C -0.682 173.952 174.700 -0.110 0.000 1.045 100 T CA 1.681 63.783 62.100 0.004 0.000 1.155 100 T CB -1.522 67.383 68.868 0.060 0.000 0.863 100 T HN 0.371 nan 8.240 nan 0.000 0.420 101 P HA -0.075 nan 4.420 nan 0.000 0.214 101 P C 1.691 178.540 177.300 -0.750 0.000 1.163 101 P CA 0.695 63.497 63.100 -0.497 0.000 0.889 101 P CB -0.250 31.055 31.700 -0.660 0.000 0.790 102 L N -1.528 119.291 121.223 -0.673 0.000 2.127 102 L HA -0.137 4.203 4.340 0.000 0.000 0.211 102 L C 2.038 178.928 176.870 0.034 0.000 1.089 102 L CA 1.858 56.464 54.840 -0.389 0.000 0.757 102 L CB -1.233 40.737 42.059 -0.148 0.000 0.899 102 L HN -0.095 nan 8.230 nan 0.000 0.434 103 L N -2.863 118.300 121.223 -0.099 0.000 2.221 103 L HA -0.025 4.315 4.340 0.000 0.000 0.202 103 L C 1.656 178.563 176.870 0.062 0.000 1.074 103 L CA 0.506 55.255 54.840 -0.152 0.000 0.795 103 L CB -0.273 41.361 42.059 -0.708 0.000 0.960 103 L HN 0.165 nan 8.230 nan 0.000 0.458 104 Y N -1.271 119.251 120.300 0.370 0.000 2.589 104 Y HA 0.295 4.845 4.550 0.000 0.000 0.271 104 Y C 0.734 176.760 175.900 0.210 0.000 1.107 104 Y CA -1.037 57.241 58.100 0.296 0.000 1.273 104 Y CB -0.004 38.561 38.460 0.175 0.000 1.266 104 Y HN -0.172 nan 8.280 nan 0.000 0.504 105 L N 3.874 125.188 121.223 0.152 0.000 2.456 105 L HA 0.118 4.458 4.340 0.000 0.000 0.277 105 L C 1.541 178.381 176.870 -0.050 0.000 1.124 105 L CA -0.082 54.776 54.840 0.030 0.000 0.880 105 L CB 0.725 42.759 42.059 -0.042 0.000 1.192 105 L HN 0.282 nan 8.230 nan 0.000 0.463 106 K N 2.499 122.898 120.400 -0.003 0.000 2.147 106 K HA -0.119 4.201 4.320 0.000 0.000 0.205 106 K C 1.684 178.168 176.600 -0.192 0.000 1.049 106 K CA 1.372 57.521 56.287 -0.230 0.000 0.936 106 K CB -0.256 32.077 32.500 -0.277 0.000 0.722 106 K HN 0.686 nan 8.250 nan 0.000 0.446 107 G N 1.170 109.940 108.800 -0.049 0.000 2.418 107 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 107 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 107 G C 1.292 176.191 174.900 -0.002 0.000 1.158 107 G CA 0.672 45.771 45.100 -0.002 0.000 0.771 107 G HN 0.408 nan 8.290 nan 0.000 0.545 108 F N 1.221 121.069 119.950 -0.170 0.000 2.102 108 F HA -0.092 4.435 4.527 0.000 0.000 0.298 108 F C 2.793 178.505 175.800 -0.147 0.000 1.105 108 F CA 1.923 59.813 58.000 -0.183 0.000 1.239 108 F CB -0.209 38.624 39.000 -0.279 0.000 0.991 108 F HN 0.175 nan 8.300 nan 0.000 0.474 109 H N 0.165 119.277 119.070 0.069 0.000 2.387 109 H HA -0.098 4.459 4.556 0.000 0.000 0.299 109 H C 2.382 177.690 175.328 -0.033 0.000 1.099 109 H CA 1.343 57.370 56.048 -0.034 0.000 1.315 109 H CB -1.083 28.589 29.762 -0.150 0.000 1.380 109 H HN 0.442 nan 8.280 nan 0.000 0.513 110 A N 1.210 124.072 122.820 0.070 0.000 1.873 110 A HA -0.108 4.212 4.320 0.000 0.000 0.215 110 A C 2.546 180.202 177.584 0.120 0.000 1.186 110 A CA 1.151 53.307 52.037 0.200 0.000 0.616 110 A CB -0.801 18.321 19.000 0.203 0.000 0.823 110 A HN 0.262 nan 8.150 nan 0.000 0.442 111 L N -0.278 120.950 121.223 0.008 0.000 1.990 111 L HA -0.251 4.089 4.340 0.000 0.000 0.213 111 L C 2.496 179.378 176.870 0.021 0.000 1.072 111 L CA 2.415 57.254 54.840 -0.001 0.000 0.755 111 L CB -0.729 41.258 42.059 -0.120 0.000 0.889 111 L HN 0.383 nan 8.230 nan 0.000 0.432 112 Q N -0.385 119.313 119.800 -0.171 0.000 2.084 112 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 112 Q C 2.360 178.377 176.000 0.027 0.000 0.978 112 Q CA 1.710 57.449 55.803 -0.108 0.000 0.844 112 Q CB -1.034 27.583 28.738 -0.201 0.000 0.898 112 Q HN 0.651 nan 8.270 nan 0.000 0.426 113 A N 0.727 123.598 122.820 0.085 0.000 1.892 113 A HA -0.266 4.054 4.320 0.000 0.000 0.218 113 A C 2.057 179.700 177.584 0.099 0.000 1.188 113 A CA 1.837 53.945 52.037 0.118 0.000 0.631 113 A CB -1.126 17.994 19.000 0.200 0.000 0.822 113 A HN 0.482 nan 8.150 nan 0.000 0.447 114 Y N 1.277 121.604 120.300 0.046 0.000 2.114 114 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 114 Y C 2.392 178.346 175.900 0.091 0.000 1.165 114 Y CA 2.263 60.387 58.100 0.040 0.000 1.148 114 Y CB -0.470 37.988 38.460 -0.004 0.000 0.972 114 Y HN 0.341 nan 8.280 nan 0.000 0.504 115 R N -0.013 120.217 120.500 -0.451 0.000 2.091 115 R HA -0.153 4.187 4.340 0.000 0.000 0.238 115 R C 2.209 178.412 176.300 -0.162 0.000 1.136 115 R CA 1.965 57.793 56.100 -0.453 0.000 0.959 115 R CB -0.885 29.361 30.300 -0.090 0.000 0.856 115 R HN 0.387 nan 8.270 nan 0.000 0.437 116 I N 1.153 121.684 120.570 -0.065 0.000 2.127 116 I HA -0.205 3.965 4.170 0.000 0.000 0.241 116 I C 2.715 178.901 176.117 0.116 0.000 1.075 116 I CA 1.958 63.269 61.300 0.018 0.000 1.334 116 I CB -0.878 37.099 38.000 -0.038 0.000 1.040 116 I HN 0.294 nan 8.210 nan 0.000 0.405 117 G N -0.762 108.065 108.800 0.045 0.000 2.491 117 G HA2 -0.392 3.569 3.960 0.000 0.000 0.218 117 G HA3 -0.392 3.569 3.960 0.000 0.000 0.218 117 G C 1.634 176.601 174.900 0.111 0.000 1.180 117 G CA 1.557 46.709 45.100 0.086 0.000 0.774 117 G HN 0.465 nan 8.290 nan 0.000 0.562 118 H N -1.048 117.916 119.070 -0.176 0.000 2.352 118 H HA -0.140 4.416 4.556 0.000 0.000 0.299 118 H C 2.145 177.536 175.328 0.105 0.000 1.097 118 H CA 2.045 58.030 56.048 -0.105 0.000 1.311 118 H CB -0.382 29.114 29.762 -0.443 0.000 1.377 118 H HN 0.503 nan 8.280 nan 0.000 0.504 119 W N 0.697 121.942 121.300 -0.091 0.000 2.354 119 W HA -0.166 4.494 4.660 0.000 0.000 0.315 119 W C 2.021 178.512 176.519 -0.047 0.000 1.206 119 W CA 1.786 59.085 57.345 -0.077 0.000 1.290 119 W CB -0.613 28.826 29.460 -0.036 0.000 1.152 119 W HN 0.229 nan 8.180 nan 0.000 0.489 120 L N -0.160 121.146 121.223 0.138 0.000 2.013 120 L HA -0.312 4.029 4.340 0.000 0.000 0.212 120 L C 2.572 179.361 176.870 -0.135 0.000 1.073 120 L CA 1.992 56.799 54.840 -0.055 0.000 0.753 120 L CB -1.269 40.864 42.059 0.125 0.000 0.890 120 L HN 0.312 nan 8.230 nan 0.000 0.432 121 W N 0.864 122.052 121.300 -0.187 0.000 2.338 121 W HA -0.261 4.399 4.660 0.000 0.000 0.304 121 W C 2.456 178.825 176.519 -0.250 0.000 1.212 121 W CA 1.924 59.166 57.345 -0.171 0.000 1.264 121 W CB -0.143 29.255 29.460 -0.104 0.000 1.142 121 W HN 0.224 nan 8.180 nan 0.000 0.512 122 A N 0.439 123.176 122.820 -0.137 0.000 1.933 122 A HA -0.250 4.070 4.320 0.000 0.000 0.218 122 A C 1.818 179.187 177.584 -0.358 0.000 1.175 122 A CA 1.608 53.494 52.037 -0.251 0.000 0.628 122 A CB -0.869 17.934 19.000 -0.327 0.000 0.814 122 A HN 0.343 nan 8.150 nan 0.000 0.444 123 Q N -1.167 118.326 119.800 -0.512 0.000 2.436 123 Q HA -0.047 4.294 4.340 0.000 0.000 0.209 123 Q C 0.010 175.794 176.000 -0.360 0.000 0.965 123 Q CA 1.166 56.661 55.803 -0.513 0.000 0.910 123 Q CB -0.418 27.880 28.738 -0.734 0.000 0.980 123 Q HN 0.788 nan 8.270 nan 0.000 0.491 124 D N -0.083 120.093 120.400 -0.373 0.000 2.846 124 D HA -0.142 4.498 4.640 0.000 0.000 0.231 124 D C -0.861 175.259 176.300 -0.300 0.000 1.102 124 D CA 0.290 54.072 54.000 -0.363 0.000 0.744 124 D CB -0.663 39.972 40.800 -0.276 0.000 1.092 124 D HN 0.164 nan 8.370 nan 0.000 0.437 125 R N 0.696 121.024 120.500 -0.286 0.000 2.983 125 R HA 0.236 4.576 4.340 0.000 0.000 0.300 125 R C 1.260 177.473 176.300 -0.146 0.000 1.367 125 R CA -0.573 55.417 56.100 -0.183 0.000 1.564 125 R CB 0.575 30.796 30.300 -0.132 0.000 1.314 125 R HN 0.164 nan 8.270 nan 0.000 0.622 126 K N 0.593 120.842 120.400 -0.251 0.000 2.116 126 K HA -0.011 4.309 4.320 0.000 0.000 0.203 126 K C 1.953 178.550 176.600 -0.006 0.000 1.052 126 K CA 1.159 57.299 56.287 -0.245 0.000 0.952 126 K CB 0.116 32.206 32.500 -0.684 0.000 0.729 126 K HN 0.244 nan 8.250 nan 0.000 0.446 127 A N 2.316 125.114 122.820 -0.037 0.000 1.865 127 A HA -0.199 4.121 4.320 0.000 0.000 0.217 127 A C 2.195 179.824 177.584 0.075 0.000 1.191 127 A CA 1.395 53.446 52.037 0.024 0.000 0.623 127 A CB -0.710 18.283 19.000 -0.013 0.000 0.826 127 A HN 0.217 nan 8.150 nan 0.000 0.444 128 L N -0.189 121.059 121.223 0.042 0.000 2.042 128 L HA -0.125 4.216 4.340 0.000 0.000 0.210 128 L C 2.727 179.699 176.870 0.169 0.000 1.076 128 L CA 2.265 57.152 54.840 0.079 0.000 0.749 128 L CB -1.162 40.917 42.059 0.032 0.000 0.893 128 L HN 0.410 nan 8.230 nan 0.000 0.432 129 A N -0.182 122.729 122.820 0.151 0.000 1.859 129 A HA -0.264 4.056 4.320 0.000 0.000 0.217 129 A C 2.281 179.964 177.584 0.166 0.000 1.198 129 A CA 2.533 54.687 52.037 0.195 0.000 0.629 129 A CB -1.042 18.155 19.000 0.327 0.000 0.830 129 A HN 0.492 nan 8.150 nan 0.000 0.446 130 I N -1.959 118.717 120.570 0.177 0.000 2.286 130 I HA -0.241 3.929 4.170 0.000 0.000 0.248 130 I C 2.384 178.553 176.117 0.088 0.000 1.115 130 I CA 1.545 62.911 61.300 0.110 0.000 1.392 130 I CB -0.411 37.676 38.000 0.144 0.000 1.065 130 I HN 0.572 nan 8.210 nan 0.000 0.418 131 Y N 1.478 121.796 120.300 0.031 0.000 2.114 131 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 131 Y C 2.224 178.128 175.900 0.007 0.000 1.165 131 Y CA 1.811 59.919 58.100 0.015 0.000 1.148 131 Y CB -0.320 38.146 38.460 0.010 0.000 0.972 131 Y HN 0.030 nan 8.280 nan 0.000 0.504 132 L N 0.229 121.470 121.223 0.031 0.000 2.056 132 L HA -0.223 4.117 4.340 0.000 0.000 0.207 132 L C 2.789 179.597 176.870 -0.103 0.000 1.078 132 L CA 1.718 56.528 54.840 -0.051 0.000 0.749 132 L CB -0.721 41.405 42.059 0.111 0.000 0.901 132 L HN 0.374 nan 8.230 nan 0.000 0.433 133 Q N 0.809 120.579 119.800 -0.051 0.000 2.030 133 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 133 Q C 1.775 177.727 176.000 -0.081 0.000 0.986 133 Q CA 2.493 58.268 55.803 -0.047 0.000 0.843 133 Q CB -0.092 28.606 28.738 -0.066 0.000 0.904 133 Q HN 0.569 nan 8.270 nan 0.000 0.420 134 N N -0.123 118.505 118.700 -0.120 0.000 2.270 134 N HA -0.171 4.569 4.740 0.000 0.000 0.181 134 N C 1.691 177.077 175.510 -0.207 0.000 1.016 134 N CA 1.022 53.992 53.050 -0.133 0.000 0.870 134 N CB -0.103 38.319 38.487 -0.108 0.000 0.979 134 N HN 0.205 nan 8.380 nan 0.000 0.431 135 Q N 0.965 120.563 119.800 -0.337 0.000 2.096 135 Q HA -0.066 4.274 4.340 0.000 0.000 0.204 135 Q C 1.713 177.537 176.000 -0.293 0.000 0.982 135 Q CA 1.384 56.970 55.803 -0.363 0.000 0.850 135 Q CB -0.361 28.070 28.738 -0.511 0.000 0.901 135 Q HN 0.197 nan 8.270 nan 0.000 0.422 136 V N 0.117 119.901 119.914 -0.215 0.000 2.427 136 V HA -0.216 3.904 4.120 0.000 0.000 0.248 136 V C 2.377 178.395 176.094 -0.127 0.000 1.051 136 V CA 1.740 63.933 62.300 -0.178 0.000 1.048 136 V CB -0.946 30.898 31.823 0.036 0.000 0.666 136 V HN 0.472 nan 8.190 nan 0.000 0.456 137 S N -0.180 115.472 115.700 -0.080 0.000 2.348 137 S HA -0.176 4.294 4.470 0.000 0.000 0.221 137 S C 2.032 176.598 174.600 -0.057 0.000 1.033 137 S CA 2.006 60.185 58.200 -0.034 0.000 1.010 137 S CB -0.228 62.954 63.200 -0.031 0.000 0.891 137 S HN 0.304 nan 8.310 nan 0.000 0.442 138 V N 2.144 121.993 119.914 -0.108 0.000 2.287 138 V HA -0.148 3.972 4.120 0.000 0.000 0.248 138 V C 2.915 178.927 176.094 -0.136 0.000 1.053 138 V CA 1.947 64.184 62.300 -0.105 0.000 1.027 138 V CB -1.351 30.400 31.823 -0.120 0.000 0.646 138 V HN 0.642 nan 8.190 nan 0.000 0.447 139 A N -0.900 121.748 122.820 -0.287 0.000 1.898 139 A HA -0.086 4.234 4.320 0.000 0.000 0.216 139 A C 1.790 179.204 177.584 -0.283 0.000 1.181 139 A CA 1.820 53.590 52.037 -0.443 0.000 0.620 139 A CB -0.386 18.079 19.000 -0.891 0.000 0.819 139 A HN 0.533 nan 8.150 nan 0.000 0.442 140 F N -1.793 118.180 119.950 0.039 0.000 2.728 140 F HA 0.400 4.927 4.527 0.000 0.000 0.314 140 F C 1.679 177.510 175.800 0.052 0.000 1.094 140 F CA -0.381 57.656 58.000 0.062 0.000 1.217 140 F CB -0.352 38.700 39.000 0.087 0.000 1.056 140 F HN 0.321 nan 8.300 nan 0.000 0.577 141 G N 1.479 110.377 108.800 0.164 0.000 2.198 141 G HA2 -0.207 3.753 3.960 0.000 0.000 0.257 141 G HA3 -0.207 3.753 3.960 0.000 0.000 0.257 141 G C -0.351 174.621 174.900 0.120 0.000 1.042 141 G CA 0.277 45.444 45.100 0.112 0.000 0.791 141 G HN 0.195 nan 8.290 nan 0.000 0.502 142 V N 0.383 120.385 119.914 0.147 0.000 2.409 142 V HA 0.537 4.657 4.120 0.000 0.000 0.291 142 V C -0.492 175.648 176.094 0.077 0.000 1.020 142 V CA -0.915 61.455 62.300 0.116 0.000 0.848 142 V CB 1.984 33.898 31.823 0.151 0.000 0.990 142 V HN 0.289 nan 8.190 nan 0.000 0.430 143 D N 5.312 125.738 120.400 0.044 0.000 2.472 143 D HA 0.485 5.125 4.640 0.000 0.000 0.234 143 D C -0.752 175.553 176.300 0.009 0.000 1.088 143 D CA -0.100 53.916 54.000 0.026 0.000 0.882 143 D CB 0.877 41.691 40.800 0.022 0.000 1.037 143 D HN 0.436 nan 8.370 nan 0.000 0.520 144 I N 3.332 123.909 120.570 0.011 0.000 2.418 144 I HA 0.127 4.297 4.170 0.000 0.000 0.287 144 I C 0.267 176.388 176.117 0.007 0.000 1.008 144 I CA -0.949 60.338 61.300 -0.022 0.000 1.104 144 I CB 1.939 39.914 38.000 -0.042 0.000 1.264 144 I HN 0.291 nan 8.210 nan 0.000 0.438 145 H N 8.370 127.370 119.070 -0.117 0.000 2.764 145 H HA 0.155 4.711 4.556 0.000 0.000 0.341 145 H C -1.875 173.388 175.328 -0.108 0.000 1.072 145 H CA -1.327 54.634 56.048 -0.145 0.000 1.444 145 H CB 1.818 31.432 29.762 -0.246 0.000 1.458 145 H HN 0.336 nan 8.280 nan 0.000 0.572 146 P HA -0.203 nan 4.420 nan 0.000 0.218 146 P C 0.824 178.037 177.300 -0.145 0.000 1.154 146 P CA 2.466 65.404 63.100 -0.270 0.000 0.872 146 P CB 0.041 31.424 31.700 -0.529 0.000 0.790 147 A N -1.351 121.284 122.820 -0.308 0.000 2.208 147 A HA 0.366 4.686 4.320 0.000 0.000 0.209 147 A C 1.207 178.794 177.584 0.005 0.000 1.161 147 A CA 0.391 52.227 52.037 -0.336 0.000 0.782 147 A CB -1.024 17.616 19.000 -0.600 0.000 0.816 147 A HN 0.249 nan 8.150 nan 0.000 0.477 148 A N 0.072 122.895 122.820 0.005 0.000 2.555 148 A HA 0.384 4.704 4.320 0.000 0.000 0.233 148 A C 0.372 177.870 177.584 -0.144 0.000 1.060 148 A CA 0.785 52.743 52.037 -0.132 0.000 0.759 148 A CB -0.214 18.620 19.000 -0.277 0.000 0.995 148 A HN 0.282 nan 8.150 nan 0.000 0.506 149 T N 3.159 117.613 114.554 -0.168 0.000 2.874 149 T HA 0.523 4.873 4.350 0.000 0.000 0.321 149 T C -0.330 174.266 174.700 -0.173 0.000 1.075 149 T CA 0.211 62.211 62.100 -0.167 0.000 0.966 149 T CB -0.339 68.503 68.868 -0.043 0.000 1.001 149 T HN 0.423 nan 8.240 nan 0.000 0.476 150 I N 2.557 123.018 120.570 -0.182 0.000 2.410 150 I HA 0.478 4.648 4.170 0.000 0.000 0.286 150 I C 1.152 177.256 176.117 -0.022 0.000 1.009 150 I CA -0.929 60.267 61.300 -0.174 0.000 1.111 150 I CB 1.711 39.445 38.000 -0.443 0.000 1.262 150 I HN 0.626 nan 8.210 nan 0.000 0.443 151 G N 4.525 113.310 108.800 -0.025 0.000 2.468 151 G HA2 0.371 4.331 3.960 0.000 0.000 0.264 151 G HA3 0.371 4.331 3.960 0.000 0.000 0.264 151 G C -0.095 174.820 174.900 0.025 0.000 1.460 151 G CA -0.191 44.916 45.100 0.010 0.000 1.060 151 G HN 0.815 nan 8.290 nan 0.000 0.543 152 C N -4.498 114.820 119.300 0.030 0.000 2.973 152 C HA 0.882 5.342 4.460 0.000 0.000 0.329 152 C C 1.091 176.103 174.990 0.037 0.000 1.327 152 C CA 0.087 59.128 59.018 0.040 0.000 1.632 152 C CB 0.852 28.624 27.740 0.053 0.000 2.098 152 C HN 2.340 nan 8.230 nan 0.000 0.469 153 G N 0.838 109.668 108.800 0.050 0.000 2.212 153 G HA2 -0.138 3.822 3.960 0.000 0.000 0.255 153 G HA3 -0.138 3.822 3.960 0.000 0.000 0.255 153 G C -0.713 174.210 174.900 0.038 0.000 1.062 153 G CA 0.404 45.533 45.100 0.050 0.000 0.815 153 G HN 0.980 nan 8.290 nan 0.000 0.497 154 I N 0.071 120.664 120.570 0.038 0.000 2.354 154 I HA 0.520 4.690 4.170 0.000 0.000 0.292 154 I C 0.567 176.706 176.117 0.036 0.000 0.989 154 I CA -0.768 60.545 61.300 0.020 0.000 1.188 154 I CB 1.899 39.896 38.000 -0.005 0.000 1.342 154 I HN 0.259 nan 8.210 nan 0.000 0.457 155 M N 7.314 126.927 119.600 0.022 0.000 2.063 155 M HA 0.422 4.902 4.480 0.000 0.000 0.348 155 M C -1.181 175.122 176.300 0.004 0.000 1.180 155 M CA -0.354 54.958 55.300 0.019 0.000 1.059 155 M CB 0.423 33.024 32.600 0.002 0.000 1.544 155 M HN 0.514 nan 8.290 nan 0.000 0.447 156 L N 4.921 126.150 121.223 0.010 0.000 2.422 156 L HA 0.261 4.601 4.340 0.000 0.000 0.256 156 L C -0.269 176.596 176.870 -0.007 0.000 1.202 156 L CA -0.571 54.270 54.840 0.003 0.000 1.119 156 L CB -0.467 41.596 42.059 0.006 0.000 1.383 156 L HN 0.653 nan 8.230 nan 0.000 0.411 157 D N 1.750 122.129 120.400 -0.036 0.000 2.348 157 D HA 0.062 4.702 4.640 0.000 0.000 0.253 157 D C 1.041 177.290 176.300 -0.086 0.000 1.161 157 D CA 0.502 54.421 54.000 -0.136 0.000 0.876 157 D CB 0.481 41.168 40.800 -0.190 0.000 1.160 157 D HN 0.391 nan 8.370 nan 0.000 0.459 158 H N 3.477 122.563 119.070 0.027 0.000 4.919 158 H HA -0.374 4.182 4.556 0.000 0.000 0.068 158 H C 1.475 176.824 175.328 0.036 0.000 0.578 158 H CA 2.437 58.503 56.048 0.031 0.000 1.013 158 H CB -1.625 28.154 29.762 0.028 0.000 0.454 158 H HN 0.761 nan 8.280 nan 0.000 0.774 159 A N -0.978 121.933 122.820 0.153 0.000 4.018 159 A HA -0.272 4.049 4.320 0.000 0.000 0.252 159 A C 1.070 178.713 177.584 0.097 0.000 0.872 159 A CA 2.161 54.256 52.037 0.096 0.000 1.417 159 A CB -2.323 16.721 19.000 0.073 0.000 1.002 159 A HN 0.687 nan 8.150 nan 0.000 0.777 160 T N 0.666 115.284 114.554 0.107 0.000 2.831 160 T HA 0.468 4.818 4.350 0.000 0.000 0.291 160 T C 1.589 176.330 174.700 0.069 0.000 0.981 160 T CA 1.763 63.917 62.100 0.090 0.000 1.174 160 T CB 0.387 69.301 68.868 0.076 0.000 0.929 160 T HN 2.296 nan 8.240 nan 0.000 0.532 161 G N 3.731 112.571 108.800 0.066 0.000 2.136 161 G HA2 -0.218 3.743 3.960 0.000 0.000 0.242 161 G HA3 -0.218 3.743 3.960 0.000 0.000 0.242 161 G C 0.212 175.137 174.900 0.041 0.000 0.989 161 G CA -0.512 44.617 45.100 0.049 0.000 0.682 161 G HN 0.737 nan 8.290 nan 0.000 0.522 162 I N 0.665 121.261 120.570 0.045 0.000 2.588 162 I HA 0.348 4.518 4.170 0.000 0.000 0.283 162 I C 0.465 176.593 176.117 0.019 0.000 1.119 162 I CA -0.198 61.119 61.300 0.028 0.000 1.419 162 I CB 1.291 39.306 38.000 0.024 0.000 1.394 162 I HN -0.091 nan 8.210 nan 0.000 0.562 163 V N 8.058 127.976 119.914 0.007 0.000 2.531 163 V HA 0.485 4.605 4.120 0.000 0.000 0.301 163 V C -0.198 175.883 176.094 -0.022 0.000 1.034 163 V CA -0.456 61.844 62.300 0.001 0.000 0.865 163 V CB 1.911 33.744 31.823 0.016 0.000 0.995 163 V HN 0.444 nan 8.190 nan 0.000 0.424 164 I N 3.727 124.265 120.570 -0.054 0.000 2.478 164 I HA 0.605 4.775 4.170 0.000 0.000 0.287 164 I C 0.685 176.702 176.117 -0.168 0.000 1.042 164 I CA -0.413 60.821 61.300 -0.109 0.000 1.067 164 I CB 2.108 40.012 38.000 -0.160 0.000 1.233 164 I HN 0.708 nan 8.210 nan 0.000 0.431 165 G N 2.984 111.602 108.800 -0.303 0.000 2.502 165 G HA2 0.186 4.146 3.960 0.000 0.000 0.305 165 G HA3 0.186 4.146 3.960 0.000 0.000 0.305 165 G C 0.630 174.957 174.900 -0.955 0.000 1.190 165 G CA -0.270 44.417 45.100 -0.688 0.000 0.933 165 G HN 0.818 nan 8.290 nan 0.000 0.503 166 E N -1.072 118.546 120.200 -0.969 0.000 2.108 166 E HA -0.257 4.093 4.350 0.000 0.000 0.203 166 E C 2.043 178.330 176.600 -0.522 0.000 1.022 166 E CA 2.101 57.953 56.400 -0.912 0.000 0.823 166 E CB -0.067 29.062 29.700 -0.951 0.000 0.744 166 E HN 0.507 nan 8.360 nan 0.000 0.456 167 T N -2.261 112.072 114.554 -0.368 0.000 3.145 167 T HA 0.538 4.888 4.350 0.000 0.000 0.255 167 T C 0.301 174.973 174.700 -0.048 0.000 1.039 167 T CA 0.025 62.088 62.100 -0.060 0.000 0.928 167 T CB 0.591 69.529 68.868 0.117 0.000 1.029 167 T HN 0.308 nan 8.240 nan 0.000 0.554 168 A N 1.136 123.851 122.820 -0.175 0.000 2.483 168 A HA 0.578 4.898 4.320 0.000 0.000 0.238 168 A C 0.000 177.524 177.584 -0.100 0.000 1.070 168 A CA -0.298 51.681 52.037 -0.098 0.000 0.770 168 A CB 0.262 19.169 19.000 -0.155 0.000 1.008 168 A HN 0.444 nan 8.150 nan 0.000 0.497 169 V N 2.906 122.779 119.914 -0.069 0.000 2.531 169 V HA 0.426 4.546 4.120 0.000 0.000 0.301 169 V C -0.523 175.524 176.094 -0.078 0.000 1.034 169 V CA -0.470 61.787 62.300 -0.072 0.000 0.865 169 V CB 1.609 33.409 31.823 -0.038 0.000 0.995 169 V HN 0.633 nan 8.190 nan 0.000 0.424 170 V N 4.875 124.729 119.914 -0.100 0.000 2.378 170 V HA 0.413 4.533 4.120 0.000 0.000 0.288 170 V C 0.251 176.305 176.094 -0.066 0.000 1.016 170 V CA -0.631 61.617 62.300 -0.088 0.000 0.840 170 V CB 1.509 33.261 31.823 -0.118 0.000 0.994 170 V HN 0.922 nan 8.190 nan 0.000 0.431 171 E N 2.711 122.884 120.200 -0.046 0.000 2.385 171 E HA 0.266 4.616 4.350 0.000 0.000 0.254 171 E C -0.304 176.283 176.600 -0.022 0.000 1.228 171 E CA -0.782 55.600 56.400 -0.029 0.000 0.956 171 E CB 0.568 30.254 29.700 -0.024 0.000 1.116 171 E HN 0.558 nan 8.360 nan 0.000 0.507 172 N N 1.702 120.397 118.700 -0.008 0.000 2.374 172 N HA -0.055 4.685 4.740 0.000 0.000 0.241 172 N C -0.750 174.761 175.510 0.001 0.000 1.262 172 N CA 0.580 53.631 53.050 0.002 0.000 0.880 172 N CB 0.030 38.524 38.487 0.011 0.000 1.105 172 N HN 0.379 nan 8.380 nan 0.000 0.438 173 D N -0.660 119.746 120.400 0.009 0.000 2.746 173 D HA -0.140 4.500 4.640 0.000 0.000 0.241 173 D C -1.166 175.135 176.300 0.002 0.000 1.140 173 D CA 0.528 54.535 54.000 0.011 0.000 0.707 173 D CB -0.911 39.898 40.800 0.016 0.000 1.034 173 D HN 0.066 nan 8.370 nan 0.000 0.423 174 V N 0.293 120.205 119.914 -0.004 0.000 2.680 174 V HA 0.580 4.700 4.120 0.000 0.000 0.309 174 V C 0.337 176.426 176.094 -0.008 0.000 1.052 174 V CA -0.636 61.656 62.300 -0.012 0.000 0.908 174 V CB 2.505 34.312 31.823 -0.027 0.000 1.001 174 V HN 0.158 nan 8.190 nan 0.000 0.431 175 S N 4.732 120.428 115.700 -0.007 0.000 2.498 175 S HA 0.738 5.208 4.470 0.000 0.000 0.317 175 S C -0.591 174.006 174.600 -0.006 0.000 1.090 175 S CA -0.335 57.862 58.200 -0.004 0.000 1.089 175 S CB 0.964 64.166 63.200 0.002 0.000 0.997 175 S HN 0.515 nan 8.310 nan 0.000 0.470 176 I N 3.376 123.942 120.570 -0.007 0.000 2.509 176 I HA 0.457 4.627 4.170 0.000 0.000 0.293 176 I C -0.547 175.576 176.117 0.010 0.000 1.020 176 I CA -0.596 60.701 61.300 -0.005 0.000 1.088 176 I CB 1.567 39.557 38.000 -0.017 0.000 1.267 176 I HN 0.395 nan 8.210 nan 0.000 0.430 177 L N 4.060 125.297 121.223 0.024 0.000 2.492 177 L HA 0.372 4.713 4.340 0.000 0.000 0.263 177 L C 0.103 177.011 176.870 0.062 0.000 1.062 177 L CA -0.751 54.121 54.840 0.054 0.000 0.817 177 L CB 0.708 42.810 42.059 0.073 0.000 1.441 177 L HN 0.553 nan 8.230 nan 0.000 0.493 178 Q N -0.106 119.753 119.800 0.099 0.000 2.386 178 Q HA 0.012 4.352 4.340 0.000 0.000 0.282 178 Q C 0.013 176.044 176.000 0.052 0.000 1.050 178 Q CA 0.553 56.407 55.803 0.085 0.000 0.918 178 Q CB 0.423 29.219 28.738 0.097 0.000 1.266 178 Q HN 0.676 nan 8.270 nan 0.000 0.423 179 S N -1.203 114.523 115.700 0.043 0.000 3.561 179 S HA -0.114 4.356 4.470 0.000 0.000 0.318 179 S C 0.026 174.639 174.600 0.021 0.000 1.181 179 S CA 0.686 58.905 58.200 0.030 0.000 0.916 179 S CB -2.045 61.171 63.200 0.027 0.000 0.966 179 S HN 0.546 nan 8.310 nan 0.000 0.550 180 V N 1.755 121.680 119.914 0.018 0.000 2.465 180 V HA 0.479 4.599 4.120 0.000 0.000 0.279 180 V C 0.735 176.831 176.094 0.003 0.000 1.045 180 V CA -0.009 62.294 62.300 0.005 0.000 0.938 180 V CB 1.812 33.634 31.823 -0.001 0.000 0.986 180 V HN 0.423 nan 8.190 nan 0.000 0.467 181 T N 6.709 121.263 114.554 0.000 0.000 2.797 181 T HA 0.565 4.915 4.350 0.000 0.000 0.279 181 T C -0.215 174.487 174.700 0.003 0.000 0.991 181 T CA -0.294 61.808 62.100 0.005 0.000 0.979 181 T CB 0.795 69.670 68.868 0.012 0.000 0.943 181 T HN 0.400 nan 8.240 nan 0.000 0.444 182 L N 3.643 124.870 121.223 0.007 0.000 2.426 182 L HA 0.543 4.883 4.340 0.000 0.000 0.255 182 L C 0.876 177.810 176.870 0.107 0.000 1.080 182 L CA -0.668 54.184 54.840 0.022 0.000 0.960 182 L CB 0.399 42.447 42.059 -0.017 0.000 1.326 182 L HN 0.703 nan 8.230 nan 0.000 0.441 183 G N 0.418 109.287 108.800 0.116 0.000 2.552 183 G HA2 0.673 4.633 3.960 0.000 0.000 0.324 183 G HA3 0.673 4.633 3.960 0.000 0.000 0.324 183 G C -0.162 174.746 174.900 0.014 0.000 1.217 183 G CA -0.459 44.751 45.100 0.184 0.000 0.989 183 G HN 0.418 nan 8.290 nan 0.000 0.490 184 G N -1.765 106.907 108.800 -0.213 0.000 2.557 184 G HA2 0.520 4.480 3.960 0.000 0.000 0.292 184 G HA3 0.520 4.480 3.960 0.000 0.000 0.292 184 G C -0.610 174.142 174.900 -0.246 0.000 1.237 184 G CA -0.082 44.665 45.100 -0.588 0.000 0.978 184 G HN 0.742 nan 8.290 nan 0.000 0.498 185 T N -1.812 112.607 114.554 -0.225 0.000 2.916 185 T HA 0.657 5.007 4.350 0.000 0.000 0.305 185 T C -0.011 174.625 174.700 -0.106 0.000 1.119 185 T CA 1.204 63.230 62.100 -0.123 0.000 1.008 185 T CB 0.920 69.730 68.868 -0.097 0.000 1.129 185 T HN 2.353 nan 8.240 nan 0.000 0.480 186 G N 3.091 111.851 108.800 -0.067 0.000 2.730 186 G HA2 -0.029 3.931 3.960 0.000 0.000 0.686 186 G HA3 -0.029 3.931 3.960 0.000 0.000 0.686 186 G C 0.073 174.950 174.900 -0.039 0.000 1.343 186 G CA 0.137 45.208 45.100 -0.049 0.000 0.826 186 G HN 0.939 nan 8.290 nan 0.000 0.582 187 K N -0.400 119.986 120.400 -0.023 0.000 2.373 187 K HA 0.251 4.571 4.320 0.000 0.000 0.202 187 K C 0.440 177.036 176.600 -0.006 0.000 1.025 187 K CA 0.752 57.032 56.287 -0.011 0.000 1.115 187 K CB 0.150 32.647 32.500 -0.005 0.000 0.858 187 K HN 0.564 nan 8.250 nan 0.000 0.525 188 T N 1.626 116.172 114.554 -0.013 0.000 2.895 188 T HA 0.279 4.629 4.350 0.000 0.000 0.283 188 T C -0.204 174.492 174.700 -0.006 0.000 1.014 188 T CA -0.546 61.550 62.100 -0.006 0.000 1.037 188 T CB 1.624 70.486 68.868 -0.009 0.000 1.006 188 T HN 0.313 nan 8.240 nan 0.000 0.468 189 S N 0.845 116.550 115.700 0.008 0.000 2.632 189 S HA 0.814 5.284 4.470 0.000 0.000 0.267 189 S C 0.532 175.138 174.600 0.010 0.000 1.276 189 S CA -0.146 58.063 58.200 0.015 0.000 0.998 189 S CB 0.754 63.974 63.200 0.033 0.000 0.953 189 S HN 1.532 nan 8.310 nan 0.000 0.547 190 G N 0.208 109.018 108.800 0.017 0.000 2.440 190 G HA2 0.092 4.052 3.960 0.000 0.000 0.684 190 G HA3 0.092 4.052 3.960 0.000 0.000 0.684 190 G C -1.435 173.470 174.900 0.009 0.000 1.309 190 G CA -0.936 44.173 45.100 0.014 0.000 0.931 190 G HN 0.817 nan 8.290 nan 0.000 0.612 191 D N 0.547 120.953 120.400 0.011 0.000 2.581 191 D HA 0.306 4.946 4.640 0.000 0.000 0.238 191 D C 1.618 177.901 176.300 -0.028 0.000 1.145 191 D CA 1.004 55.010 54.000 0.010 0.000 0.866 191 D CB 0.239 41.043 40.800 0.007 0.000 1.151 191 D HN 0.691 nan 8.370 nan 0.000 0.500 192 R N 0.730 121.196 120.500 -0.056 0.000 2.425 192 R HA 0.129 4.469 4.340 0.000 0.000 0.299 192 R C -0.332 175.772 176.300 -0.327 0.000 0.830 192 R CA -0.471 55.513 56.100 -0.194 0.000 1.052 192 R CB 0.003 30.145 30.300 -0.263 0.000 1.747 192 R HN 0.268 nan 8.270 nan 0.000 0.472 193 H N 1.572 120.610 119.070 -0.053 0.000 2.567 193 H HA 0.494 5.050 4.556 0.000 0.000 0.345 193 H C -2.629 172.668 175.328 -0.053 0.000 1.169 193 H CA -2.038 53.976 56.048 -0.058 0.000 1.227 193 H CB 1.464 31.181 29.762 -0.075 0.000 1.607 193 H HN -0.115 nan 8.280 nan 0.000 0.534 194 P HA 0.061 nan 4.420 nan 0.000 0.272 194 P C -0.877 176.424 177.300 0.002 0.000 1.223 194 P CA -0.378 62.730 63.100 0.013 0.000 0.784 194 P CB 0.697 32.396 31.700 -0.002 0.000 0.923 195 K N 2.727 123.119 120.400 -0.014 0.000 2.339 195 K HA 0.426 4.746 4.320 0.000 0.000 0.264 195 K C -0.551 176.029 176.600 -0.033 0.000 0.986 195 K CA -0.526 55.747 56.287 -0.023 0.000 0.866 195 K CB 1.122 33.611 32.500 -0.018 0.000 1.103 195 K HN 0.340 nan 8.250 nan 0.000 0.441 196 I N 4.394 124.940 120.570 -0.041 0.000 2.307 196 I HA 0.268 4.438 4.170 0.000 0.000 0.289 196 I C 0.666 176.755 176.117 -0.046 0.000 1.021 196 I CA -0.724 60.548 61.300 -0.046 0.000 1.224 196 I CB 0.542 38.511 38.000 -0.050 0.000 1.376 196 I HN 0.246 nan 8.210 nan 0.000 0.470 197 R N 4.064 124.534 120.500 -0.050 0.000 2.580 197 R HA 0.329 4.669 4.340 0.000 0.000 0.267 197 R C 0.276 176.548 176.300 -0.047 0.000 1.125 197 R CA -0.773 55.298 56.100 -0.048 0.000 1.188 197 R CB 0.499 30.765 30.300 -0.058 0.000 1.155 197 R HN 0.498 nan 8.270 nan 0.000 0.586 198 E N 0.050 120.228 120.200 -0.037 0.000 2.437 198 E HA 0.109 4.459 4.350 0.000 0.000 0.263 198 E C 0.661 177.243 176.600 -0.030 0.000 1.030 198 E CA 0.978 57.364 56.400 -0.024 0.000 0.934 198 E CB 0.181 29.875 29.700 -0.009 0.000 0.943 198 E HN 0.767 nan 8.360 nan 0.000 0.444 199 G N 1.352 110.144 108.800 -0.013 0.000 2.179 199 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 199 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 199 G C 0.261 175.154 174.900 -0.012 0.000 0.977 199 G CA 0.138 45.236 45.100 -0.003 0.000 0.641 199 G HN 0.398 nan 8.290 nan 0.000 0.533 200 V N 1.670 121.567 119.914 -0.028 0.000 2.583 200 V HA 0.661 4.781 4.120 0.000 0.000 0.287 200 V C 0.603 176.685 176.094 -0.020 0.000 1.051 200 V CA 0.527 62.807 62.300 -0.034 0.000 1.010 200 V CB 1.436 33.230 31.823 -0.049 0.000 0.988 200 V HN 0.643 nan 8.190 nan 0.000 0.478 201 M N 7.166 126.758 119.600 -0.014 0.000 2.364 201 M HA 0.725 5.205 4.480 0.000 0.000 0.334 201 M C -1.283 175.007 176.300 -0.017 0.000 1.107 201 M CA 0.340 55.637 55.300 -0.006 0.000 0.988 201 M CB 1.496 34.103 32.600 0.012 0.000 1.673 201 M HN 0.407 nan 8.290 nan 0.000 0.441 202 I N 3.996 124.558 120.570 -0.014 0.000 2.439 202 I HA 0.567 4.737 4.170 0.000 0.000 0.283 202 I C 0.554 176.668 176.117 -0.006 0.000 1.023 202 I CA -0.867 60.418 61.300 -0.024 0.000 1.100 202 I CB 1.711 39.694 38.000 -0.029 0.000 1.238 202 I HN 0.997 nan 8.210 nan 0.000 0.445 203 G N 3.907 112.702 108.800 -0.007 0.000 2.634 203 G HA2 0.511 4.472 3.960 0.000 0.000 0.255 203 G HA3 0.511 4.472 3.960 0.000 0.000 0.255 203 G C 0.140 175.055 174.900 0.025 0.000 1.205 203 G CA -0.387 44.727 45.100 0.025 0.000 0.884 203 G HN 0.768 nan 8.290 nan 0.000 0.549 204 A N -1.033 121.815 122.820 0.048 0.000 2.498 204 A HA 0.535 4.855 4.320 0.000 0.000 0.239 204 A C 1.642 179.245 177.584 0.031 0.000 1.068 204 A CA 1.202 53.266 52.037 0.046 0.000 0.766 204 A CB -0.207 18.828 19.000 0.058 0.000 1.003 204 A HN 2.558 nan 8.150 nan 0.000 0.497 205 G N 0.675 109.489 108.800 0.023 0.000 2.284 205 G HA2 0.098 4.058 3.960 0.000 0.000 0.247 205 G HA3 0.098 4.058 3.960 0.000 0.000 0.247 205 G C 0.794 175.695 174.900 0.002 0.000 1.012 205 G CA 0.547 45.657 45.100 0.016 0.000 0.618 205 G HN 2.327 nan 8.290 nan 0.000 0.521 206 A N 0.640 123.454 122.820 -0.010 0.000 2.565 206 A HA 0.468 4.788 4.320 0.000 0.000 0.237 206 A C 0.486 178.057 177.584 -0.021 0.000 1.053 206 A CA 0.875 52.894 52.037 -0.029 0.000 0.755 206 A CB 0.247 19.218 19.000 -0.048 0.000 0.980 206 A HN 0.339 nan 8.150 nan 0.000 0.506 207 K N 2.559 122.944 120.400 -0.025 0.000 2.413 207 K HA 0.541 4.861 4.320 0.000 0.000 0.257 207 K C -1.117 175.467 176.600 -0.026 0.000 0.946 207 K CA -0.061 56.215 56.287 -0.018 0.000 0.823 207 K CB 1.698 34.190 32.500 -0.013 0.000 1.109 207 K HN 0.613 nan 8.250 nan 0.000 0.427 208 I N 4.594 125.152 120.570 -0.021 0.000 2.362 208 I HA 0.384 4.554 4.170 0.000 0.000 0.289 208 I C -0.426 175.680 176.117 -0.019 0.000 0.994 208 I CA -0.828 60.457 61.300 -0.025 0.000 1.158 208 I CB 1.004 38.988 38.000 -0.027 0.000 1.315 208 I HN 0.257 nan 8.210 nan 0.000 0.451 209 L N 5.942 127.146 121.223 -0.031 0.000 2.385 209 L HA 0.868 5.208 4.340 0.000 0.000 0.273 209 L C 0.255 177.089 176.870 -0.060 0.000 0.990 209 L CA -0.596 54.217 54.840 -0.044 0.000 0.821 209 L CB 1.850 43.884 42.059 -0.042 0.000 1.279 209 L HN 0.861 nan 8.230 nan 0.000 0.412 210 G N 2.028 110.771 108.800 -0.095 0.000 2.663 210 G HA2 -0.234 3.726 3.960 0.000 0.000 0.686 210 G HA3 -0.234 3.726 3.960 0.000 0.000 0.686 210 G C -0.615 174.239 174.900 -0.076 0.000 1.246 210 G CA -0.849 44.190 45.100 -0.101 0.000 0.795 210 G HN 0.759 nan 8.290 nan 0.000 0.627 211 N N 0.289 118.946 118.700 -0.072 0.000 2.598 211 N HA 0.254 4.994 4.740 0.000 0.000 0.300 211 N C 0.216 175.708 175.510 -0.029 0.000 1.224 211 N CA 0.451 53.477 53.050 -0.039 0.000 1.125 211 N CB -0.420 38.047 38.487 -0.033 0.000 1.468 211 N HN 0.722 nan 8.380 nan 0.000 0.504 212 I N 0.315 120.869 120.570 -0.026 0.000 3.002 212 I HA 0.421 4.591 4.170 0.000 0.000 0.310 212 I C -0.670 175.432 176.117 -0.024 0.000 1.087 212 I CA -1.028 60.256 61.300 -0.027 0.000 1.017 212 I CB 2.138 40.118 38.000 -0.032 0.000 1.226 212 I HN 0.315 nan 8.210 nan 0.000 0.443 213 E N 4.061 124.244 120.200 -0.027 0.000 2.212 213 E HA 0.572 4.923 4.350 0.000 0.000 0.268 213 E C -1.960 174.617 176.600 -0.038 0.000 0.902 213 E CA -0.636 55.745 56.400 -0.031 0.000 0.779 213 E CB 2.161 31.844 29.700 -0.028 0.000 1.172 213 E HN 0.349 nan 8.360 nan 0.000 0.409 214 V N 4.075 123.962 119.914 -0.045 0.000 2.349 214 V HA 0.481 4.601 4.120 0.000 0.000 0.284 214 V C 0.775 176.829 176.094 -0.067 0.000 1.014 214 V CA -0.369 61.898 62.300 -0.055 0.000 0.826 214 V CB 0.941 32.731 31.823 -0.056 0.000 1.009 214 V HN 0.829 nan 8.190 nan 0.000 0.431 215 G N 3.947 112.700 108.800 -0.078 0.000 2.570 215 G HA2 0.268 4.228 3.960 0.000 0.000 0.276 215 G HA3 0.268 4.228 3.960 0.000 0.000 0.276 215 G C 0.083 174.886 174.900 -0.162 0.000 1.346 215 G CA -0.705 44.334 45.100 -0.101 0.000 1.034 215 G HN 0.649 nan 8.290 nan 0.000 0.512 216 R N -0.615 119.757 120.500 -0.214 0.000 2.522 216 R HA 0.301 4.641 4.340 0.000 0.000 0.284 216 R C 1.399 177.373 176.300 -0.543 0.000 1.032 216 R CA 1.095 57.022 56.100 -0.288 0.000 1.049 216 R CB 0.275 30.441 30.300 -0.224 0.000 0.956 216 R HN 1.028 nan 8.270 nan 0.000 0.422 217 G N 1.531 110.156 108.800 -0.291 0.000 2.212 217 G HA2 -0.355 3.605 3.960 0.000 0.000 0.267 217 G HA3 -0.355 3.605 3.960 0.000 0.000 0.267 217 G C 0.276 175.104 174.900 -0.120 0.000 1.002 217 G CA 0.407 45.406 45.100 -0.168 0.000 0.729 217 G HN 0.849 nan 8.290 nan 0.000 0.517 218 A N -0.548 122.185 122.820 -0.146 0.000 2.366 218 A HA 0.662 4.982 4.320 0.000 0.000 0.249 218 A C 0.587 178.146 177.584 -0.042 0.000 1.084 218 A CA 0.648 52.637 52.037 -0.079 0.000 0.794 218 A CB 0.611 19.559 19.000 -0.087 0.000 1.034 218 A HN 0.653 nan 8.150 nan 0.000 0.491 219 K N 1.572 121.954 120.400 -0.030 0.000 2.376 219 K HA 0.504 4.824 4.320 0.000 0.000 0.257 219 K C -1.557 174.998 176.600 -0.076 0.000 0.939 219 K CA -0.618 55.650 56.287 -0.031 0.000 0.809 219 K CB 0.847 33.350 32.500 0.005 0.000 1.121 219 K HN 0.510 nan 8.250 nan 0.000 0.425 220 I N 3.588 124.103 120.570 -0.093 0.000 2.330 220 I HA 0.244 4.414 4.170 0.000 0.000 0.289 220 I C 0.986 176.978 176.117 -0.209 0.000 1.001 220 I CA -0.561 60.651 61.300 -0.148 0.000 1.193 220 I CB 0.640 38.575 38.000 -0.108 0.000 1.345 220 I HN 0.752 nan 8.210 nan 0.000 0.461 221 G N 4.519 113.063 108.800 -0.426 0.000 2.554 221 G HA2 0.374 4.334 3.960 0.000 0.000 0.238 221 G HA3 0.374 4.334 3.960 0.000 0.000 0.238 221 G C 0.306 175.021 174.900 -0.308 0.000 1.259 221 G CA -0.273 44.437 45.100 -0.651 0.000 0.843 221 G HN 0.836 nan 8.290 nan 0.000 0.582 222 A N 0.007 122.792 122.820 -0.058 0.000 2.520 222 A HA 0.519 4.840 4.320 0.000 0.000 0.235 222 A C 1.748 179.344 177.584 0.021 0.000 1.065 222 A CA 1.247 53.307 52.037 0.038 0.000 0.764 222 A CB -0.272 18.811 19.000 0.137 0.000 1.002 222 A HN 2.635 nan 8.150 nan 0.000 0.502 223 G N 1.083 109.891 108.800 0.013 0.000 2.179 223 G HA2 -0.230 3.731 3.960 0.000 0.000 0.260 223 G HA3 -0.230 3.731 3.960 0.000 0.000 0.260 223 G C 0.545 175.432 174.900 -0.022 0.000 0.977 223 G CA 0.542 45.653 45.100 0.018 0.000 0.641 223 G HN 1.233 nan 8.290 nan 0.000 0.533 224 S N -0.671 114.982 115.700 -0.078 0.000 2.592 224 S HA 0.542 5.012 4.470 0.000 0.000 0.271 224 S C 0.320 174.882 174.600 -0.063 0.000 1.326 224 S CA -0.103 58.036 58.200 -0.102 0.000 1.024 224 S CB 2.178 65.271 63.200 -0.178 0.000 0.921 224 S HN 0.771 nan 8.310 nan 0.000 0.527 225 V N 3.257 123.138 119.914 -0.054 0.000 2.350 225 V HA 0.321 4.442 4.120 0.000 0.000 0.285 225 V C -0.499 175.568 176.094 -0.046 0.000 1.014 225 V CA -0.660 61.615 62.300 -0.041 0.000 0.831 225 V CB 1.278 33.085 31.823 -0.027 0.000 1.000 225 V HN 0.649 nan 8.190 nan 0.000 0.433 226 V N 6.854 126.740 119.914 -0.046 0.000 2.333 226 V HA 0.315 4.435 4.120 0.000 0.000 0.274 226 V C 0.413 176.484 176.094 -0.039 0.000 1.028 226 V CA -0.129 62.143 62.300 -0.048 0.000 0.851 226 V CB 1.386 33.177 31.823 -0.054 0.000 1.000 226 V HN 0.669 nan 8.190 nan 0.000 0.456 227 L N 3.722 124.923 121.223 -0.036 0.000 2.638 227 L HA 0.356 4.696 4.340 0.000 0.000 0.232 227 L C 0.842 177.693 176.870 -0.032 0.000 1.099 227 L CA 0.940 55.760 54.840 -0.033 0.000 0.883 227 L CB -0.149 41.892 42.059 -0.029 0.000 1.136 227 L HN 0.627 nan 8.230 nan 0.000 0.492 228 Q N -1.040 118.741 119.800 -0.032 0.000 2.394 228 Q HA 0.409 4.749 4.340 0.000 0.000 0.273 228 Q C -0.329 175.653 176.000 -0.031 0.000 1.089 228 Q CA -0.641 55.145 55.803 -0.029 0.000 0.812 228 Q CB 2.161 30.884 28.738 -0.024 0.000 1.353 228 Q HN -0.076 nan 8.270 nan 0.000 0.438 229 S N 0.985 116.668 115.700 -0.028 0.000 2.715 229 S HA 0.001 4.471 4.470 0.000 0.000 0.318 229 S C -0.034 174.548 174.600 -0.030 0.000 1.242 229 S CA -0.059 58.123 58.200 -0.029 0.000 1.044 229 S CB 0.034 63.220 63.200 -0.024 0.000 0.760 229 S HN 0.305 nan 8.310 nan 0.000 0.501 230 V N 7.069 126.961 119.914 -0.037 0.000 2.394 230 V HA 0.313 4.433 4.120 0.000 0.000 0.282 230 V C -2.081 173.990 176.094 -0.038 0.000 1.031 230 V CA -2.066 60.211 62.300 -0.038 0.000 0.881 230 V CB 1.222 33.016 31.823 -0.048 0.000 0.982 230 V HN 0.608 nan 8.190 nan 0.000 0.451 231 P HA 0.182 nan 4.420 nan 0.000 0.269 231 P C -0.193 177.084 177.300 -0.039 0.000 1.209 231 P CA -0.068 63.018 63.100 -0.022 0.000 0.776 231 P CB 0.483 32.182 31.700 -0.001 0.000 0.876 232 A N 2.925 125.710 122.820 -0.059 0.000 2.584 232 A HA -0.048 4.272 4.320 0.000 0.000 0.239 232 A C 0.154 177.699 177.584 -0.065 0.000 1.043 232 A CA 0.548 52.488 52.037 -0.162 0.000 0.756 232 A CB -1.364 17.550 19.000 -0.143 0.000 0.963 232 A HN 0.854 nan 8.150 nan 0.000 0.511 233 H N -0.459 118.611 119.070 -0.000 0.000 2.880 233 H HA -0.151 4.405 4.556 0.000 0.000 0.304 233 H C 0.364 175.695 175.328 0.006 0.000 1.259 233 H CA 1.179 57.230 56.048 0.004 0.000 1.153 233 H CB -2.197 27.569 29.762 0.006 0.000 1.395 233 H HN 1.130 nan 8.280 nan 0.000 0.420 234 T N -3.193 111.399 114.554 0.063 0.000 2.916 234 T HA 0.634 4.984 4.350 0.000 0.000 0.292 234 T C 0.219 174.930 174.700 0.018 0.000 1.055 234 T CA -0.784 61.342 62.100 0.042 0.000 1.009 234 T CB 2.677 71.559 68.868 0.022 0.000 1.118 234 T HN 0.102 nan 8.240 nan 0.000 0.497 235 T N 1.868 116.432 114.554 0.018 0.000 2.749 235 T HA 0.696 5.047 4.350 0.000 0.000 0.287 235 T C -0.155 174.517 174.700 -0.046 0.000 0.970 235 T CA -0.539 61.557 62.100 -0.007 0.000 0.980 235 T CB 0.797 69.685 68.868 0.034 0.000 0.924 235 T HN 1.018 nan 8.240 nan 0.000 0.456 236 A N 2.630 125.389 122.820 -0.101 0.000 2.330 236 A HA 0.957 5.277 4.320 0.000 0.000 0.327 236 A C -0.288 177.143 177.584 -0.256 0.000 1.155 236 A CA -0.743 51.216 52.037 -0.130 0.000 0.803 236 A CB 0.929 19.868 19.000 -0.102 0.000 1.208 236 A HN 1.145 nan 8.150 nan 0.000 0.477 237 A N 0.967 123.640 122.820 -0.245 0.000 2.605 237 A HA 0.959 5.279 4.320 0.000 0.000 0.294 237 A C -0.005 177.483 177.584 -0.161 0.000 1.062 237 A CA 0.183 51.983 52.037 -0.394 0.000 0.682 237 A CB 0.787 19.281 19.000 -0.844 0.000 1.278 237 A HN 2.897 nan 8.150 nan 0.000 0.410 238 G N -1.403 107.322 108.800 -0.125 0.000 2.479 238 G HA2 0.453 4.413 3.960 0.000 0.000 0.686 238 G HA3 0.453 4.413 3.960 0.000 0.000 0.686 238 G C -1.102 173.782 174.900 -0.027 0.000 1.295 238 G CA -0.236 44.853 45.100 -0.019 0.000 0.922 238 G HN 1.849 nan 8.290 nan 0.000 0.582 239 V N 2.839 122.751 119.914 -0.003 0.000 2.305 239 V HA 0.586 4.706 4.120 0.000 0.000 0.275 239 V C -1.058 175.033 176.094 -0.005 0.000 1.020 239 V CA -0.636 61.660 62.300 -0.007 0.000 0.811 239 V CB 0.724 32.548 31.823 0.002 0.000 1.031 239 V HN 0.917 nan 8.190 nan 0.000 0.439 240 P HA 0.685 nan 4.420 nan 0.000 0.284 240 P C -0.474 176.810 177.300 -0.028 0.000 1.292 240 P CA -0.571 62.516 63.100 -0.021 0.000 0.800 240 P CB 1.247 32.935 31.700 -0.020 0.000 1.188 241 A N 0.915 123.710 122.820 -0.042 0.000 2.363 241 A HA 0.558 4.879 4.320 0.000 0.000 0.270 241 A C 0.496 178.054 177.584 -0.044 0.000 1.121 241 A CA -0.486 51.516 52.037 -0.058 0.000 0.800 241 A CB 0.095 19.047 19.000 -0.080 0.000 1.052 241 A HN 0.665 nan 8.150 nan 0.000 0.493 242 R N 2.318 122.793 120.500 -0.042 0.000 2.771 242 R HA 0.490 4.830 4.340 0.000 0.000 0.274 242 R C -1.219 175.063 176.300 -0.028 0.000 0.987 242 R CA -0.906 55.178 56.100 -0.027 0.000 0.908 242 R CB 0.715 31.008 30.300 -0.011 0.000 1.213 242 R HN 0.413 nan 8.270 nan 0.000 0.468 243 I N 3.618 124.177 120.570 -0.019 0.000 2.664 243 I HA -0.059 4.111 4.170 0.000 0.000 0.284 243 I C 1.400 177.521 176.117 0.006 0.000 1.154 243 I CA 0.173 61.467 61.300 -0.011 0.000 1.402 243 I CB 0.536 38.535 38.000 -0.002 0.000 1.395 243 I HN 0.652 nan 8.210 nan 0.000 0.545 244 V N 3.317 123.239 119.914 0.013 0.000 3.276 244 V HA 0.773 4.893 4.120 0.000 0.000 0.319 244 V C 0.565 176.692 176.094 0.055 0.000 1.427 244 V CA 0.485 62.809 62.300 0.041 0.000 1.102 244 V CB 0.054 31.921 31.823 0.074 0.000 1.020 244 V HN 0.952 nan 8.190 nan 0.000 0.456 245 G N 0.179 109.007 108.800 0.047 0.000 2.367 245 G HA2 0.365 4.325 3.960 0.000 0.000 0.272 245 G HA3 0.365 4.325 3.960 0.000 0.000 0.272 245 G C -1.798 173.137 174.900 0.057 0.000 1.271 245 G CA -0.827 44.309 45.100 0.060 0.000 0.893 245 G HN 0.212 nan 8.290 nan 0.000 0.485 246 K N 0.816 121.258 120.400 0.070 0.000 2.427 246 K HA 0.575 4.895 4.320 0.000 0.000 0.252 246 K C -2.759 173.891 176.600 0.084 0.000 0.931 246 K CA -1.563 54.767 56.287 0.072 0.000 0.793 246 K CB 2.857 35.394 32.500 0.062 0.000 1.211 246 K HN 0.280 nan 8.250 nan 0.000 0.426 247 P HA 0.068 nan 4.420 nan 0.000 0.272 247 P C -0.365 176.983 177.300 0.080 0.000 1.223 247 P CA -0.175 62.980 63.100 0.091 0.000 0.784 247 P CB 0.750 32.505 31.700 0.091 0.000 0.923 248 E N -0.279 119.965 120.200 0.073 0.000 2.158 248 E HA -0.042 4.308 4.350 0.000 0.000 0.191 248 E C 0.584 177.208 176.600 0.040 0.000 0.982 248 E CA 0.730 57.160 56.400 0.050 0.000 0.823 248 E CB -0.407 29.319 29.700 0.042 0.000 0.766 248 E HN 0.491 nan 8.360 nan 0.000 0.468 249 S N 0.365 116.096 115.700 0.051 0.000 2.617 249 S HA 0.202 4.672 4.470 0.000 0.000 0.283 249 S C 0.470 175.114 174.600 0.073 0.000 1.189 249 S CA -0.843 57.386 58.200 0.047 0.000 1.036 249 S CB 1.489 64.716 63.200 0.045 0.000 1.014 249 S HN -0.130 nan 8.310 nan 0.000 0.522 250 D N 0.991 121.426 120.400 0.058 0.000 2.263 250 D HA -0.006 4.634 4.640 0.000 0.000 0.208 250 D C -0.086 176.318 176.300 0.173 0.000 0.971 250 D CA 1.154 55.219 54.000 0.109 0.000 0.867 250 D CB 0.130 40.956 40.800 0.043 0.000 0.929 250 D HN 0.583 nan 8.370 nan 0.000 0.492 251 K N 0.082 120.541 120.400 0.098 0.000 2.664 251 K HA 0.230 4.550 4.320 0.000 0.000 0.234 251 K C -2.268 174.363 176.600 0.053 0.000 0.980 251 K CA -1.440 54.890 56.287 0.071 0.000 0.996 251 K CB 2.588 35.120 32.500 0.052 0.000 1.190 251 K HN -0.256 nan 8.250 nan 0.000 0.479 252 P HA -0.137 nan 4.420 nan 0.000 0.226 252 P C 1.377 178.696 177.300 0.032 0.000 1.153 252 P CA 0.824 63.951 63.100 0.045 0.000 0.777 252 P CB 0.376 32.104 31.700 0.046 0.000 0.794 253 S N -0.664 115.050 115.700 0.024 0.000 2.420 253 S HA -0.144 4.326 4.470 0.000 0.000 0.237 253 S C 1.529 176.140 174.600 0.018 0.000 1.023 253 S CA 1.195 59.405 58.200 0.016 0.000 0.991 253 S CB -0.808 62.398 63.200 0.011 0.000 0.792 253 S HN 0.078 nan 8.310 nan 0.000 0.488 254 L N -0.207 121.029 121.223 0.023 0.000 2.463 254 L HA 0.217 4.557 4.340 0.000 0.000 0.219 254 L C 1.595 178.476 176.870 0.019 0.000 1.088 254 L CA 0.356 55.208 54.840 0.021 0.000 0.849 254 L CB -0.208 41.865 42.059 0.023 0.000 1.012 254 L HN 0.162 nan 8.230 nan 0.000 0.468 255 D N -0.572 119.843 120.400 0.025 0.000 2.379 255 D HA 0.065 4.705 4.640 0.000 0.000 0.218 255 D C 0.961 177.278 176.300 0.028 0.000 1.006 255 D CA 0.383 54.398 54.000 0.025 0.000 0.893 255 D CB 0.451 41.270 40.800 0.031 0.000 1.019 255 D HN -0.022 nan 8.370 nan 0.000 0.503 256 M N 1.183 120.803 119.600 0.033 0.000 2.503 256 M HA -0.161 4.319 4.480 0.000 0.000 0.208 256 M C -0.598 175.734 176.300 0.054 0.000 0.434 256 M CA 0.133 55.456 55.300 0.039 0.000 0.551 256 M CB -2.492 30.124 32.600 0.028 0.000 2.025 256 M HN -0.024 nan 8.290 nan 0.000 0.827 257 D N 1.456 121.896 120.400 0.065 0.000 2.316 257 D HA 0.267 4.907 4.640 0.000 0.000 0.245 257 D C 1.022 177.396 176.300 0.123 0.000 1.171 257 D CA 0.113 54.166 54.000 0.088 0.000 0.856 257 D CB 0.774 41.627 40.800 0.089 0.000 1.090 257 D HN 0.257 nan 8.370 nan 0.000 0.476 258 Q N 2.114 121.996 119.800 0.136 0.000 2.403 258 Q HA -0.040 4.300 4.340 0.000 0.000 0.203 258 Q C 0.218 176.366 176.000 0.248 0.000 0.932 258 Q CA 0.006 55.912 55.803 0.173 0.000 0.945 258 Q CB -0.236 28.585 28.738 0.139 0.000 1.045 258 Q HN 0.632 nan 8.270 nan 0.000 0.511 259 H N 0.496 119.636 119.070 0.117 0.000 2.815 259 H HA 0.240 4.796 4.556 0.000 0.000 0.350 259 H C -0.527 174.923 175.328 0.203 0.000 1.080 259 H CA -0.107 55.977 56.048 0.060 0.000 1.433 259 H CB 0.168 29.936 29.762 0.010 0.000 1.432 259 H HN -0.045 nan 8.280 nan 0.000 0.592 260 F N 0.971 120.427 119.950 -0.823 0.000 2.779 260 F HA 0.444 4.971 4.527 0.000 0.000 0.316 260 F C -1.561 173.886 175.800 -0.588 0.000 1.164 260 F CA -1.372 56.260 58.000 -0.614 0.000 0.924 260 F CB 1.017 39.881 39.000 -0.226 0.000 1.348 260 F HN 0.463 nan 8.300 nan 0.000 0.467 261 N N -0.027 118.627 118.700 -0.077 0.000 2.472 261 N HA 0.327 5.067 4.740 0.000 0.000 0.289 261 N C 0.615 176.170 175.510 0.075 0.000 1.156 261 N CA -0.237 52.782 53.050 -0.053 0.000 0.940 261 N CB 1.901 40.405 38.487 0.029 0.000 1.200 261 N HN 1.021 nan 8.380 nan 0.000 0.511 262 G N 0.810 109.622 108.800 0.019 0.000 2.459 262 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 262 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 262 G C 0.664 175.604 174.900 0.067 0.000 1.183 262 G CA 0.868 46.000 45.100 0.054 0.000 0.776 262 G HN 0.618 nan 8.290 nan 0.000 0.552 263 S N 0.000 115.729 115.700 0.048 0.000 2.498 263 S HA 0.000 4.470 4.470 0.000 0.000 0.327 263 S CA 0.000 58.223 58.200 0.038 0.000 1.107 263 S CB 0.000 63.216 63.200 0.027 0.000 0.593 263 S HN 0.000 nan 8.310 nan 0.000 0.517