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 1s3l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIGIMSDTH DHLPNIRKAI EIFNDENVET VIHCGDFVSL FVIKEFENLN DATA SEQUENCE ANIIATYGNN DGERCKLKEW LKDINEENII DDFISVEIDD LKFFITHGHH DATA SEQUENCE QSVLEMAIKS GLYDVVIYGH THERVFEEVD DVLVINPGEC CGYLTGIPTI DATA SEQUENCE GILDTEKKEY REIVL 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 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 K N 1.575 121.987 120.400 0.020 0.000 2.443 2 K HA 0.748 5.069 4.320 0.003 0.000 0.252 2 K C -1.097 175.499 176.600 -0.007 0.000 0.933 2 K CA -0.561 55.738 56.287 0.020 0.000 0.792 2 K CB 2.875 35.389 32.500 0.023 0.000 1.185 2 K HN 0.335 nan 8.250 nan 0.000 0.425 3 I N 1.840 122.409 120.570 -0.002 0.000 2.378 3 I HA 0.304 4.476 4.170 0.003 0.000 0.291 3 I C 0.638 176.690 176.117 -0.109 0.000 0.992 3 I CA -0.856 60.405 61.300 -0.065 0.000 1.154 3 I CB 1.874 39.858 38.000 -0.028 0.000 1.315 3 I HN 0.647 nan 8.210 nan 0.000 0.448 4 G N 6.855 115.450 108.800 -0.341 0.000 2.444 4 G HA2 0.649 4.611 3.960 0.003 0.000 0.268 4 G HA3 0.649 4.611 3.960 0.003 0.000 0.268 4 G C -0.594 174.082 174.900 -0.375 0.000 1.203 4 G CA -0.298 44.399 45.100 -0.672 0.000 0.835 4 G HN 0.531 nan 8.290 nan 0.000 0.543 5 I N 2.220 122.754 120.570 -0.059 0.000 2.534 5 I HA 0.480 4.652 4.170 0.003 0.000 0.288 5 I C 0.085 176.285 176.117 0.138 0.000 1.077 5 I CA -0.572 60.756 61.300 0.046 0.000 1.051 5 I CB 2.082 40.181 38.000 0.166 0.000 1.234 5 I HN 0.632 nan 8.210 nan 0.000 0.425 6 M N 3.913 123.519 119.600 0.009 0.000 2.813 6 M HA 0.827 5.309 4.480 0.003 0.000 0.270 6 M C -1.314 174.781 176.300 -0.340 0.000 1.267 6 M CA -0.486 54.778 55.300 -0.061 0.000 0.822 6 M CB 2.588 35.224 32.600 0.060 0.000 1.671 6 M HN 0.482 nan 8.290 nan 0.000 0.468 7 S N -0.861 114.586 115.700 -0.421 0.000 2.627 7 S HA 0.398 4.870 4.470 0.003 0.000 0.268 7 S C -1.741 172.664 174.600 -0.324 0.000 1.130 7 S CA 0.149 58.041 58.200 -0.514 0.000 0.819 7 S CB 1.280 64.333 63.200 -0.245 0.000 1.100 7 S HN 1.048 nan 8.310 nan 0.000 0.465 8 D N 0.987 121.257 120.400 -0.217 0.000 2.697 8 D HA -0.142 4.500 4.640 0.003 0.000 0.235 8 D C 1.179 177.458 176.300 -0.036 0.000 1.167 8 D CA 1.350 55.291 54.000 -0.098 0.000 0.656 8 D CB -1.132 39.752 40.800 0.139 0.000 1.025 8 D HN 0.671 nan 8.370 nan 0.000 0.419 9 T N -3.766 110.745 114.554 -0.072 0.000 2.915 9 T HA -0.227 4.125 4.350 0.003 0.000 0.269 9 T C 0.919 175.711 174.700 0.153 0.000 1.071 9 T CA 0.854 62.995 62.100 0.068 0.000 1.132 9 T CB -0.074 68.934 68.868 0.233 0.000 0.878 9 T HN 0.549 nan 8.240 nan 0.000 0.479 10 H N 2.350 121.509 119.070 0.148 0.000 2.527 10 H HA -0.142 4.416 4.556 0.003 0.000 0.321 10 H C 0.001 175.486 175.328 0.262 0.000 1.092 10 H CA 0.938 57.111 56.048 0.210 0.000 1.118 10 H CB -1.965 27.977 29.762 0.301 0.000 1.536 10 H HN 0.517 nan 8.280 nan 0.000 0.407 11 D N -1.715 118.814 120.400 0.214 0.000 3.070 11 D HA -0.247 4.394 4.640 0.003 0.000 0.220 11 D C 0.399 176.877 176.300 0.298 0.000 1.176 11 D CA 1.562 55.675 54.000 0.188 0.000 0.924 11 D CB -1.786 39.186 40.800 0.286 0.000 1.124 11 D HN 0.830 nan 8.370 nan 0.000 0.411 12 H N 0.448 119.620 119.070 0.170 0.000 3.092 12 H HA 0.179 4.737 4.556 0.003 0.000 0.263 12 H C 1.536 176.904 175.328 0.067 0.000 1.611 12 H CA -0.753 55.356 56.048 0.102 0.000 1.457 12 H CB -0.113 29.600 29.762 -0.082 0.000 1.731 12 H HN -0.102 nan 8.280 nan 0.000 0.532 13 L N 5.903 127.214 121.223 0.147 0.000 1.997 13 L HA -0.149 4.193 4.340 0.003 0.000 0.216 13 L C -0.597 176.331 176.870 0.097 0.000 1.074 13 L CA 1.736 56.649 54.840 0.121 0.000 0.763 13 L CB -1.259 40.880 42.059 0.133 0.000 0.890 13 L HN 0.609 nan 8.230 nan 0.000 0.434 14 P HA -0.107 nan 4.420 nan 0.000 0.215 14 P C 1.185 178.578 177.300 0.154 0.000 1.153 14 P CA 1.345 64.501 63.100 0.093 0.000 0.853 14 P CB -0.041 31.693 31.700 0.057 0.000 0.788 15 N N -0.815 118.095 118.700 0.350 0.000 2.216 15 N HA -0.027 4.715 4.740 0.003 0.000 0.183 15 N C 1.788 177.306 175.510 0.014 0.000 1.017 15 N CA 0.781 53.865 53.050 0.056 0.000 0.861 15 N CB -0.806 37.522 38.487 -0.265 0.000 0.986 15 N HN 0.169 nan 8.380 nan 0.000 0.428 16 I N 1.051 121.661 120.570 0.067 0.000 2.163 16 I HA -0.262 3.910 4.170 0.003 0.000 0.243 16 I C 2.307 178.392 176.117 -0.054 0.000 1.085 16 I CA 1.108 62.413 61.300 0.008 0.000 1.347 16 I CB -0.121 37.860 38.000 -0.031 0.000 1.044 16 I HN 0.096 nan 8.210 nan 0.000 0.408 17 R N 0.805 121.281 120.500 -0.040 0.000 2.081 17 R HA -0.162 4.180 4.340 0.003 0.000 0.235 17 R C 2.294 178.561 176.300 -0.055 0.000 1.131 17 R CA 1.250 57.320 56.100 -0.050 0.000 0.960 17 R CB -0.283 30.003 30.300 -0.023 0.000 0.856 17 R HN 0.420 nan 8.270 nan 0.000 0.436 18 K N 0.299 120.665 120.400 -0.058 0.000 2.057 18 K HA -0.063 4.259 4.320 0.003 0.000 0.206 18 K C 2.206 178.704 176.600 -0.170 0.000 1.050 18 K CA 1.223 57.454 56.287 -0.093 0.000 0.935 18 K CB -0.148 32.298 32.500 -0.089 0.000 0.715 18 K HN 0.117 nan 8.250 nan 0.000 0.439 19 A N 1.901 124.606 122.820 -0.192 0.000 1.865 19 A HA -0.188 4.134 4.320 0.003 0.000 0.217 19 A C 2.166 179.524 177.584 -0.376 0.000 1.191 19 A CA 1.437 53.245 52.037 -0.381 0.000 0.623 19 A CB -0.699 18.196 19.000 -0.175 0.000 0.826 19 A HN 0.174 nan 8.150 nan 0.000 0.444 20 I N -0.424 120.118 120.570 -0.047 0.000 2.163 20 I HA -0.306 3.866 4.170 0.003 0.000 0.243 20 I C 2.574 178.716 176.117 0.041 0.000 1.085 20 I CA 1.868 63.235 61.300 0.112 0.000 1.347 20 I CB -0.570 37.467 38.000 0.062 0.000 1.044 20 I HN 0.462 nan 8.210 nan 0.000 0.408 21 E N 0.845 121.024 120.200 -0.035 0.000 2.058 21 E HA -0.243 4.108 4.350 0.003 0.000 0.194 21 E C 2.279 178.847 176.600 -0.054 0.000 0.997 21 E CA 1.480 57.861 56.400 -0.032 0.000 0.801 21 E CB -0.182 29.490 29.700 -0.048 0.000 0.746 21 E HN 0.515 nan 8.360 nan 0.000 0.450 22 I N 0.334 120.808 120.570 -0.161 0.000 2.286 22 I HA -0.253 3.919 4.170 0.003 0.000 0.248 22 I C 1.966 178.036 176.117 -0.079 0.000 1.115 22 I CA 0.938 62.120 61.300 -0.196 0.000 1.392 22 I CB -0.183 37.593 38.000 -0.373 0.000 1.065 22 I HN 0.039 nan 8.210 nan 0.000 0.418 23 F N 1.019 120.975 119.950 0.010 0.000 2.206 23 F HA -0.125 4.403 4.527 0.003 0.000 0.298 23 F C 2.351 178.161 175.800 0.016 0.000 1.090 23 F CA 0.880 58.891 58.000 0.017 0.000 1.323 23 F CB -1.099 37.927 39.000 0.044 0.000 1.028 23 F HN 0.111 nan 8.300 nan 0.000 0.492 24 N N 0.517 119.332 118.700 0.193 0.000 2.080 24 N HA -0.149 4.593 4.740 0.003 0.000 0.189 24 N C 1.386 176.939 175.510 0.071 0.000 1.036 24 N CA 1.543 54.660 53.050 0.112 0.000 0.846 24 N CB -0.747 37.788 38.487 0.080 0.000 1.015 24 N HN 0.160 nan 8.380 nan 0.000 0.423 25 D N 1.082 121.510 120.400 0.047 0.000 2.271 25 D HA -0.080 4.562 4.640 0.003 0.000 0.207 25 D C 0.511 176.831 176.300 0.033 0.000 0.983 25 D CA 1.000 55.016 54.000 0.026 0.000 0.878 25 D CB 0.035 40.836 40.800 0.003 0.000 0.920 25 D HN 0.385 nan 8.370 nan 0.000 0.479 26 E N 0.288 120.522 120.200 0.058 0.000 2.267 26 E HA 0.162 4.513 4.350 0.003 0.000 0.258 26 E C 1.173 177.809 176.600 0.059 0.000 1.074 26 E CA -0.574 55.861 56.400 0.058 0.000 0.915 26 E CB 0.859 30.612 29.700 0.088 0.000 1.186 26 E HN -0.028 nan 8.360 nan 0.000 0.439 27 N N 0.036 118.762 118.700 0.044 0.000 2.006 27 N HA -0.129 4.613 4.740 0.003 0.000 0.196 27 N C 0.241 175.773 175.510 0.037 0.000 1.070 27 N CA 0.906 53.976 53.050 0.033 0.000 0.859 27 N CB -0.353 38.148 38.487 0.023 0.000 1.060 27 N HN 0.204 nan 8.380 nan 0.000 0.424 28 V N 2.570 122.501 119.914 0.029 0.000 4.273 28 V HA -0.205 3.916 4.120 0.003 0.000 0.450 28 V C 1.425 177.506 176.094 -0.022 0.000 0.683 28 V CA 1.000 63.300 62.300 0.000 0.000 1.815 28 V CB -1.035 30.806 31.823 0.030 0.000 2.190 28 V HN 0.548 nan 8.190 nan 0.000 0.492 29 E N 3.030 123.208 120.200 -0.038 0.000 2.033 29 E HA -0.004 4.348 4.350 0.003 0.000 0.189 29 E C 0.946 177.504 176.600 -0.071 0.000 0.979 29 E CA 1.101 57.475 56.400 -0.042 0.000 0.802 29 E CB 0.172 29.848 29.700 -0.040 0.000 0.763 29 E HN 0.986 nan 8.360 nan 0.000 0.449 30 T N -1.242 113.245 114.554 -0.111 0.000 2.916 30 T HA 0.595 4.946 4.350 0.003 0.000 0.292 30 T C -0.782 173.784 174.700 -0.223 0.000 1.064 30 T CA -0.935 61.077 62.100 -0.147 0.000 1.011 30 T CB 2.260 71.033 68.868 -0.159 0.000 1.152 30 T HN -0.012 nan 8.240 nan 0.000 0.510 31 V N 2.188 121.959 119.914 -0.239 0.000 2.638 31 V HA 0.518 4.640 4.120 0.003 0.000 0.306 31 V C -0.484 175.473 176.094 -0.228 0.000 1.052 31 V CA -0.922 61.174 62.300 -0.339 0.000 0.885 31 V CB 1.686 33.300 31.823 -0.349 0.000 0.999 31 V HN 0.867 nan 8.190 nan 0.000 0.424 32 I N 4.721 125.168 120.570 -0.206 0.000 2.377 32 I HA 0.457 4.629 4.170 0.003 0.000 0.293 32 I C -0.690 175.383 176.117 -0.074 0.000 0.987 32 I CA -0.515 60.710 61.300 -0.126 0.000 1.185 32 I CB 1.304 39.243 38.000 -0.102 0.000 1.341 32 I HN 0.609 nan 8.210 nan 0.000 0.455 33 H N 6.147 125.114 119.070 -0.171 0.000 2.970 33 H HA 0.263 4.821 4.556 0.003 0.000 0.315 33 H C -0.161 175.014 175.328 -0.255 0.000 0.992 33 H CA -0.666 55.249 56.048 -0.221 0.000 1.363 33 H CB 1.731 31.327 29.762 -0.276 0.000 1.532 33 H HN 0.755 nan 8.280 nan 0.000 0.514 34 C N 2.988 122.223 119.300 -0.107 0.000 2.618 34 C HA 0.238 4.700 4.460 0.003 0.000 0.264 34 C C 1.884 176.888 174.990 0.023 0.000 1.334 34 C CA 0.168 59.143 59.018 -0.072 0.000 1.731 34 C CB -1.094 26.564 27.740 -0.137 0.000 1.852 34 C HN 0.855 nan 8.230 nan 0.000 0.566 35 G N 0.849 109.632 108.800 -0.029 0.000 3.014 35 G HA2 0.058 4.020 3.960 0.003 0.000 0.239 35 G HA3 0.058 4.020 3.960 0.003 0.000 0.239 35 G C -0.534 174.171 174.900 -0.327 0.000 1.249 35 G CA 0.320 45.328 45.100 -0.152 0.000 0.867 35 G HN 0.390 nan 8.290 nan 0.000 0.607 36 D N 0.732 120.940 120.400 -0.320 0.000 2.485 36 D HA 0.292 4.934 4.640 0.003 0.000 0.256 36 D C 0.955 177.060 176.300 -0.324 0.000 1.141 36 D CA -0.371 53.416 54.000 -0.355 0.000 0.942 36 D CB 0.422 40.925 40.800 -0.494 0.000 1.003 36 D HN 0.199 nan 8.370 nan 0.000 0.507 37 F N 0.933 120.823 119.950 -0.100 0.000 2.102 37 F HA -0.196 4.333 4.527 0.003 0.000 0.298 37 F C 2.343 178.061 175.800 -0.137 0.000 1.105 37 F CA 0.481 58.413 58.000 -0.114 0.000 1.239 37 F CB -0.173 38.685 39.000 -0.237 0.000 0.991 37 F HN 0.172 nan 8.300 nan 0.000 0.474 38 V N -2.052 117.931 119.914 0.115 0.000 0.611 38 V HA -0.325 3.797 4.120 0.003 0.000 0.092 38 V C 0.382 176.473 176.094 -0.005 0.000 1.667 38 V CA 1.223 63.546 62.300 0.038 0.000 3.340 38 V CB -1.461 30.389 31.823 0.044 0.000 0.619 38 V HN 0.250 nan 8.190 nan 0.000 0.635 39 S N 0.754 116.395 115.700 -0.098 0.000 2.541 39 S HA 0.574 5.046 4.470 0.003 0.000 0.283 39 S C 0.598 174.998 174.600 -0.334 0.000 1.196 39 S CA -0.056 58.035 58.200 -0.181 0.000 1.062 39 S CB 1.804 64.942 63.200 -0.103 0.000 1.009 39 S HN 0.505 nan 8.310 nan 0.000 0.502 40 L N 1.820 122.862 121.223 -0.302 0.000 2.089 40 L HA -0.190 4.151 4.340 0.003 0.000 0.213 40 L C 2.186 178.856 176.870 -0.334 0.000 1.079 40 L CA 1.795 56.336 54.840 -0.499 0.000 0.758 40 L CB -0.396 41.197 42.059 -0.778 0.000 0.891 40 L HN 0.896 nan 8.230 nan 0.000 0.433 41 F N -1.862 118.039 119.950 -0.082 0.000 2.408 41 F HA -0.095 4.434 4.527 0.003 0.000 0.300 41 F C 1.914 177.805 175.800 0.151 0.000 1.090 41 F CA 0.737 58.812 58.000 0.124 0.000 1.427 41 F CB -1.353 37.709 39.000 0.103 0.000 1.070 41 F HN -0.222 nan 8.300 nan 0.000 0.549 42 V N 1.395 120.996 119.914 -0.522 0.000 2.427 42 V HA -0.267 3.855 4.120 0.003 0.000 0.248 42 V C 2.644 178.798 176.094 0.101 0.000 1.051 42 V CA 1.351 63.497 62.300 -0.257 0.000 1.048 42 V CB -0.621 31.091 31.823 -0.184 0.000 0.666 42 V HN 0.376 nan 8.190 nan 0.000 0.456 43 I N 0.268 120.930 120.570 0.152 0.000 2.335 43 I HA -0.243 3.929 4.170 0.003 0.000 0.251 43 I C 2.427 178.760 176.117 0.360 0.000 1.129 43 I CA 1.636 63.130 61.300 0.324 0.000 1.402 43 I CB -1.200 36.920 38.000 0.201 0.000 1.069 43 I HN 0.327 nan 8.210 nan 0.000 0.424 44 K N 1.467 122.068 120.400 0.334 0.000 2.032 44 K HA -0.177 4.145 4.320 0.003 0.000 0.209 44 K C 1.944 178.620 176.600 0.125 0.000 1.048 44 K CA 1.274 57.699 56.287 0.230 0.000 0.927 44 K CB -0.159 32.492 32.500 0.252 0.000 0.712 44 K HN 0.165 nan 8.250 nan 0.000 0.441 45 E N -0.459 119.772 120.200 0.051 0.000 2.273 45 E HA -0.189 4.163 4.350 0.003 0.000 0.198 45 E C 1.476 177.944 176.600 -0.220 0.000 1.002 45 E CA 0.937 57.266 56.400 -0.119 0.000 0.828 45 E CB -0.200 29.353 29.700 -0.246 0.000 0.747 45 E HN 0.349 nan 8.360 nan 0.000 0.491 46 F N 0.880 120.881 119.950 0.085 0.000 2.811 46 F HA 0.043 4.572 4.527 0.003 0.000 0.301 46 F C 1.981 177.812 175.800 0.053 0.000 1.151 46 F CA 0.320 58.365 58.000 0.076 0.000 1.412 46 F CB 0.025 39.065 39.000 0.066 0.000 1.113 46 F HN -0.006 nan 8.300 nan 0.000 0.579 47 E N -0.056 120.233 120.200 0.148 0.000 2.208 47 E HA -0.131 4.221 4.350 0.003 0.000 0.193 47 E C 1.507 178.151 176.600 0.073 0.000 0.988 47 E CA 0.617 57.072 56.400 0.092 0.000 0.828 47 E CB -0.122 29.607 29.700 0.049 0.000 0.763 47 E HN 0.336 nan 8.360 nan 0.000 0.478 48 N N 0.793 119.529 118.700 0.060 0.000 2.521 48 N HA -0.039 4.703 4.740 0.003 0.000 0.188 48 N C 0.036 175.592 175.510 0.077 0.000 1.146 48 N CA 0.226 53.304 53.050 0.047 0.000 0.893 48 N CB 0.179 38.676 38.487 0.017 0.000 0.975 48 N HN 0.097 nan 8.380 nan 0.000 0.451 49 L N 2.114 123.414 121.223 0.128 0.000 2.265 49 L HA 0.229 4.571 4.340 0.003 0.000 0.288 49 L C -0.174 176.766 176.870 0.116 0.000 1.058 49 L CA -0.330 54.610 54.840 0.166 0.000 0.809 49 L CB 0.564 42.798 42.059 0.292 0.000 1.179 49 L HN -0.105 nan 8.230 nan 0.000 0.429 50 N N 5.966 124.721 118.700 0.093 0.000 3.243 50 N HA 0.469 5.211 4.740 0.003 0.000 0.310 50 N C -0.534 175.003 175.510 0.045 0.000 1.313 50 N CA 0.296 53.382 53.050 0.060 0.000 1.204 50 N CB 0.139 38.656 38.487 0.049 0.000 1.483 50 N HN 0.677 nan 8.380 nan 0.000 0.553 51 A N 0.630 123.473 122.820 0.040 0.000 2.597 51 A HA 0.334 4.656 4.320 0.003 0.000 0.292 51 A C -0.700 176.878 177.584 -0.010 0.000 1.057 51 A CA -1.058 50.981 52.037 0.003 0.000 0.674 51 A CB 1.081 20.071 19.000 -0.016 0.000 1.278 51 A HN 0.342 nan 8.150 nan 0.000 0.416 52 N N 0.538 119.214 118.700 -0.039 0.000 2.408 52 N HA 0.541 5.283 4.740 0.003 0.000 0.260 52 N C -0.690 174.768 175.510 -0.086 0.000 1.242 52 N CA 0.008 53.026 53.050 -0.053 0.000 0.959 52 N CB 1.042 39.495 38.487 -0.057 0.000 1.201 52 N HN 0.592 nan 8.380 nan 0.000 0.511 53 I N 0.357 120.865 120.570 -0.102 0.000 2.465 53 I HA 0.350 4.522 4.170 0.003 0.000 0.291 53 I C -0.345 175.690 176.117 -0.137 0.000 1.014 53 I CA -0.751 60.464 61.300 -0.142 0.000 1.093 53 I CB 1.699 39.581 38.000 -0.198 0.000 1.267 53 I HN 0.355 nan 8.210 nan 0.000 0.431 54 I N 5.937 126.424 120.570 -0.138 0.000 2.405 54 I HA 0.550 4.722 4.170 0.003 0.000 0.280 54 I C 0.153 176.203 176.117 -0.111 0.000 1.027 54 I CA -0.201 61.022 61.300 -0.128 0.000 1.161 54 I CB 1.312 39.226 38.000 -0.144 0.000 1.300 54 I HN 0.610 nan 8.210 nan 0.000 0.463 55 A N 4.435 127.188 122.820 -0.111 0.000 2.313 55 A HA 0.929 5.251 4.320 0.003 0.000 0.323 55 A C -0.352 177.144 177.584 -0.146 0.000 1.133 55 A CA -0.510 51.485 52.037 -0.070 0.000 0.847 55 A CB 2.020 21.047 19.000 0.045 0.000 1.308 55 A HN 0.499 nan 8.150 nan 0.000 0.475 56 T N -0.718 113.754 114.554 -0.136 0.000 2.883 56 T HA 0.585 4.937 4.350 0.003 0.000 0.301 56 T C -1.726 172.873 174.700 -0.168 0.000 1.158 56 T CA -0.152 61.833 62.100 -0.191 0.000 1.007 56 T CB 0.582 69.364 68.868 -0.143 0.000 1.186 56 T HN 0.366 nan 8.240 nan 0.000 0.499 57 Y N 0.597 120.889 120.300 -0.013 0.000 2.310 57 Y HA 0.598 5.150 4.550 0.003 0.000 0.326 57 Y C 1.073 176.948 175.900 -0.042 0.000 1.151 57 Y CA -0.240 57.858 58.100 -0.004 0.000 1.195 57 Y CB 1.137 39.578 38.460 -0.032 0.000 1.210 57 Y HN 0.756 nan 8.280 nan 0.000 0.483 58 G N 0.973 109.771 108.800 -0.002 0.000 2.552 58 G HA2 0.190 4.152 3.960 0.003 0.000 0.318 58 G HA3 0.190 4.152 3.960 0.003 0.000 0.318 58 G C 0.180 175.035 174.900 -0.075 0.000 1.240 58 G CA -0.988 43.904 45.100 -0.347 0.000 1.002 58 G HN 0.697 nan 8.290 nan 0.000 0.493 59 N N 0.191 118.852 118.700 -0.066 0.000 2.188 59 N HA -0.123 4.619 4.740 0.003 0.000 0.184 59 N C 1.348 176.829 175.510 -0.048 0.000 1.018 59 N CA 0.976 53.980 53.050 -0.075 0.000 0.858 59 N CB -0.091 38.376 38.487 -0.033 0.000 0.989 59 N HN 0.398 nan 8.380 nan 0.000 0.426 60 N N 0.545 119.229 118.700 -0.027 0.000 2.461 60 N HA -0.034 4.708 4.740 0.003 0.000 0.188 60 N C -0.714 174.800 175.510 0.007 0.000 1.134 60 N CA 0.423 53.481 53.050 0.013 0.000 0.878 60 N CB -0.002 38.535 38.487 0.083 0.000 0.972 60 N HN 0.278 nan 8.380 nan 0.000 0.456 61 D N 0.365 120.769 120.400 0.007 0.000 2.342 61 D HA 0.083 4.725 4.640 0.003 0.000 0.260 61 D C 1.309 177.601 176.300 -0.013 0.000 1.278 61 D CA 0.083 54.114 54.000 0.052 0.000 0.910 61 D CB 1.163 42.084 40.800 0.202 0.000 1.079 61 D HN 0.184 nan 8.370 nan 0.000 0.496 62 G N 2.611 111.395 108.800 -0.027 0.000 2.439 62 G HA2 -0.139 3.823 3.960 0.003 0.000 0.212 62 G HA3 -0.139 3.823 3.960 0.003 0.000 0.212 62 G C 0.579 175.427 174.900 -0.086 0.000 1.199 62 G CA -0.131 44.935 45.100 -0.057 0.000 0.807 62 G HN 0.406 nan 8.290 nan 0.000 0.537 63 E N 1.167 121.311 120.200 -0.094 0.000 2.148 63 E HA 0.190 4.542 4.350 0.003 0.000 0.308 63 E C 1.363 177.897 176.600 -0.110 0.000 1.278 63 E CA -0.384 55.943 56.400 -0.121 0.000 1.368 63 E CB 0.419 30.017 29.700 -0.170 0.000 1.229 63 E HN 0.345 nan 8.360 nan 0.000 0.494 64 R N 0.063 120.491 120.500 -0.121 0.000 2.094 64 R HA -0.208 4.134 4.340 0.003 0.000 0.239 64 R C 2.048 178.353 176.300 0.008 0.000 1.137 64 R CA 1.627 57.655 56.100 -0.119 0.000 0.943 64 R CB -0.482 29.535 30.300 -0.471 0.000 0.850 64 R HN 0.380 nan 8.270 nan 0.000 0.433 65 C N 0.623 119.895 119.300 -0.045 0.000 2.457 65 C HA 0.012 4.474 4.460 0.003 0.000 0.278 65 C C 2.496 177.478 174.990 -0.013 0.000 1.309 65 C CA 0.410 59.426 59.018 -0.003 0.000 1.735 65 C CB -0.492 27.241 27.740 -0.012 0.000 1.992 65 C HN 0.351 nan 8.230 nan 0.000 0.493 66 K N 0.614 120.968 120.400 -0.077 0.000 2.097 66 K HA -0.018 4.304 4.320 0.003 0.000 0.206 66 K C 1.816 178.266 176.600 -0.250 0.000 1.049 66 K CA 1.168 57.361 56.287 -0.156 0.000 0.933 66 K CB -0.557 31.773 32.500 -0.282 0.000 0.717 66 K HN 0.511 nan 8.250 nan 0.000 0.442 67 L N 0.828 121.915 121.223 -0.227 0.000 2.046 67 L HA -0.181 4.161 4.340 0.003 0.000 0.208 67 L C 2.684 179.459 176.870 -0.159 0.000 1.077 67 L CA 1.353 56.030 54.840 -0.272 0.000 0.747 67 L CB -0.356 41.547 42.059 -0.259 0.000 0.896 67 L HN 0.175 nan 8.230 nan 0.000 0.432 68 K N 0.455 120.825 120.400 -0.050 0.000 2.002 68 K HA -0.228 4.094 4.320 0.003 0.000 0.209 68 K C 1.931 178.544 176.600 0.021 0.000 1.048 68 K CA 1.752 58.024 56.287 -0.025 0.000 0.930 68 K CB -0.045 32.484 32.500 0.047 0.000 0.714 68 K HN 0.269 nan 8.250 nan 0.000 0.438 69 E N -0.395 119.849 120.200 0.074 0.000 2.049 69 E HA -0.233 4.119 4.350 0.003 0.000 0.198 69 E C 1.831 178.560 176.600 0.215 0.000 1.007 69 E CA 1.910 58.394 56.400 0.139 0.000 0.809 69 E CB -0.230 29.582 29.700 0.186 0.000 0.749 69 E HN 0.438 nan 8.360 nan 0.000 0.450 70 W N 0.748 122.008 121.300 -0.067 0.000 2.363 70 W HA -0.075 4.587 4.660 0.003 0.000 0.296 70 W C 2.071 178.539 176.519 -0.085 0.000 1.212 70 W CA 0.619 57.924 57.345 -0.066 0.000 1.260 70 W CB -0.745 28.673 29.460 -0.071 0.000 1.131 70 W HN 0.093 nan 8.180 nan 0.000 0.530 71 L N 0.050 121.329 121.223 0.094 0.000 2.083 71 L HA -0.215 4.127 4.340 0.003 0.000 0.209 71 L C 2.308 179.169 176.870 -0.014 0.000 1.083 71 L CA 1.397 56.221 54.840 -0.027 0.000 0.752 71 L CB -0.535 41.429 42.059 -0.158 0.000 0.899 71 L HN -0.073 nan 8.230 nan 0.000 0.433 72 K N -0.565 119.836 120.400 0.002 0.000 2.217 72 K HA -0.117 4.205 4.320 0.003 0.000 0.202 72 K C 1.470 178.066 176.600 -0.006 0.000 1.051 72 K CA 0.843 57.127 56.287 -0.005 0.000 0.952 72 K CB 0.011 32.512 32.500 0.002 0.000 0.736 72 K HN 0.263 nan 8.250 nan 0.000 0.453 73 D N 1.010 121.407 120.400 -0.006 0.000 2.178 73 D HA -0.112 4.530 4.640 0.003 0.000 0.202 73 D C 1.684 177.963 176.300 -0.035 0.000 0.974 73 D CA 0.825 54.800 54.000 -0.042 0.000 0.841 73 D CB 0.055 40.790 40.800 -0.109 0.000 0.953 73 D HN 0.094 nan 8.370 nan 0.000 0.478 74 I N 0.180 120.743 120.570 -0.012 0.000 2.493 74 I HA -0.033 4.139 4.170 0.003 0.000 0.254 74 I C 0.626 176.742 176.117 -0.001 0.000 1.160 74 I CA 0.752 62.054 61.300 0.004 0.000 1.445 74 I CB -0.985 37.038 38.000 0.038 0.000 1.086 74 I HN 0.050 nan 8.210 nan 0.000 0.433 75 N N 0.128 118.822 118.700 -0.010 0.000 4.091 75 N HA -0.024 4.718 4.740 0.003 0.000 0.196 75 N C 0.341 175.840 175.510 -0.018 0.000 1.048 75 N CA -0.078 52.964 53.050 -0.014 0.000 1.120 75 N CB 0.876 39.355 38.487 -0.013 0.000 1.637 75 N HN 0.002 nan 8.380 nan 0.000 0.727 76 E N 1.629 121.819 120.200 -0.016 0.000 2.268 76 E HA -0.134 4.218 4.350 0.003 0.000 0.195 76 E C 0.742 177.331 176.600 -0.019 0.000 0.995 76 E CA 0.990 57.381 56.400 -0.015 0.000 0.836 76 E CB 0.117 29.811 29.700 -0.011 0.000 0.763 76 E HN 0.542 nan 8.360 nan 0.000 0.491 77 E N 1.039 121.225 120.200 -0.023 0.000 2.150 77 E HA -0.034 4.317 4.350 0.003 0.000 0.193 77 E C 0.079 176.654 176.600 -0.041 0.000 0.985 77 E CA 0.369 56.751 56.400 -0.029 0.000 0.814 77 E CB -0.322 29.360 29.700 -0.030 0.000 0.752 77 E HN 0.312 nan 8.360 nan 0.000 0.466 78 N N 1.505 120.176 118.700 -0.048 0.000 2.407 78 N HA 0.045 4.787 4.740 0.003 0.000 0.250 78 N C 0.486 175.954 175.510 -0.069 0.000 1.236 78 N CA 0.463 53.472 53.050 -0.070 0.000 0.879 78 N CB 0.526 38.965 38.487 -0.080 0.000 1.088 78 N HN 0.174 nan 8.380 nan 0.000 0.450 79 I N -1.968 118.550 120.570 -0.087 0.000 2.994 79 I HA 0.681 4.853 4.170 0.003 0.000 0.306 79 I C -1.079 174.964 176.117 -0.123 0.000 1.195 79 I CA -1.034 60.218 61.300 -0.081 0.000 1.001 79 I CB 2.518 40.486 38.000 -0.054 0.000 1.244 79 I HN 0.395 nan 8.210 nan 0.000 0.437 80 I N 2.514 123.004 120.570 -0.133 0.000 2.710 80 I HA 0.527 4.699 4.170 0.003 0.000 0.290 80 I C -2.272 173.730 176.117 -0.191 0.000 1.318 80 I CA 0.199 61.352 61.300 -0.244 0.000 1.045 80 I CB 2.083 39.834 38.000 -0.416 0.000 1.307 80 I HN 0.956 nan 8.210 nan 0.000 0.424 81 D N 3.735 124.033 120.400 -0.170 0.000 0.000 81 D HA 0.285 4.926 4.640 0.003 0.000 0.000 81 D C -0.010 176.339 176.300 0.082 0.000 0.000 81 D CA -0.242 53.800 54.000 0.070 0.000 0.000 81 D CB 1.821 42.681 40.800 0.100 0.000 0.000 81 D HN 0.475 nan 8.370 nan 0.000 0.000 82 D N -0.608 119.871 120.400 0.132 0.000 2.144 82 D HA 0.028 4.670 4.640 0.003 0.000 0.200 82 D C 0.045 176.026 176.300 -0.531 0.000 0.978 82 D CA 1.184 55.085 54.000 -0.165 0.000 0.833 82 D CB 0.267 40.880 40.800 -0.311 0.000 0.961 82 D HN 0.202 nan 8.370 nan 0.000 0.470 83 F N -0.174 119.824 119.950 0.080 0.000 2.576 83 F HA 0.432 4.961 4.527 0.003 0.000 0.313 83 F C -0.039 175.727 175.800 -0.057 0.000 1.078 83 F CA -1.074 56.907 58.000 -0.033 0.000 0.921 83 F CB 2.340 41.425 39.000 0.141 0.000 1.232 83 F HN -0.335 nan 8.300 nan 0.000 0.459 84 I N 1.766 122.330 120.570 -0.010 0.000 2.569 84 I HA 0.279 4.451 4.170 0.003 0.000 0.290 84 I C -0.887 175.249 176.117 0.030 0.000 1.088 84 I CA -0.395 60.909 61.300 0.008 0.000 1.047 84 I CB 1.875 39.838 38.000 -0.062 0.000 1.237 84 I HN 0.473 nan 8.210 nan 0.000 0.421 85 S N 6.329 122.139 115.700 0.183 0.000 2.707 85 S HA 0.828 5.300 4.470 0.003 0.000 0.312 85 S C -0.684 174.066 174.600 0.249 0.000 1.116 85 S CA -0.385 58.017 58.200 0.336 0.000 1.078 85 S CB 0.616 64.098 63.200 0.470 0.000 0.997 85 S HN 0.459 nan 8.310 nan 0.000 0.477 86 V N 1.949 122.013 119.914 0.250 0.000 3.206 86 V HA 0.748 4.870 4.120 0.003 0.000 0.305 86 V C -0.931 175.294 176.094 0.218 0.000 1.257 86 V CA -1.067 61.331 62.300 0.163 0.000 1.057 86 V CB 1.744 33.593 31.823 0.043 0.000 1.075 86 V HN 0.761 nan 8.190 nan 0.000 0.443 87 E N 0.573 120.857 120.200 0.141 0.000 2.199 87 E HA 0.803 5.155 4.350 0.003 0.000 0.269 87 E C -1.571 175.078 176.600 0.081 0.000 0.899 87 E CA -0.777 55.727 56.400 0.174 0.000 0.772 87 E CB 1.921 31.698 29.700 0.127 0.000 1.155 87 E HN 0.753 nan 8.360 nan 0.000 0.408 88 I N 2.767 123.410 120.570 0.122 0.000 2.656 88 I HA 0.206 4.378 4.170 0.003 0.000 0.292 88 I C -0.923 175.273 176.117 0.131 0.000 1.144 88 I CA -0.942 60.358 61.300 0.000 0.000 1.038 88 I CB 2.073 39.880 38.000 -0.321 0.000 1.244 88 I HN 0.643 nan 8.210 nan 0.000 0.420 89 D N 3.650 124.094 120.400 0.074 0.000 2.692 89 D HA -0.206 4.436 4.640 0.003 0.000 0.233 89 D C -0.367 176.001 176.300 0.113 0.000 1.172 89 D CA 1.035 55.088 54.000 0.089 0.000 0.636 89 D CB -0.875 39.984 40.800 0.098 0.000 1.028 89 D HN 0.694 nan 8.370 nan 0.000 0.419 90 D N -1.523 118.938 120.400 0.103 0.000 2.870 90 D HA -0.208 4.434 4.640 0.003 0.000 0.228 90 D C -0.336 176.036 176.300 0.121 0.000 1.147 90 D CA 0.802 54.859 54.000 0.095 0.000 0.757 90 D CB -0.889 39.950 40.800 0.065 0.000 1.091 90 D HN 0.471 nan 8.370 nan 0.000 0.429 91 L N 0.103 121.448 121.223 0.203 0.000 2.365 91 L HA 0.315 4.657 4.340 0.003 0.000 0.273 91 L C 0.496 177.558 176.870 0.320 0.000 1.000 91 L CA -0.885 54.087 54.840 0.220 0.000 0.819 91 L CB 1.887 44.107 42.059 0.269 0.000 1.284 91 L HN -0.349 nan 8.230 nan 0.000 0.418 92 K N 3.637 124.153 120.400 0.192 0.000 2.273 92 K HA 0.381 4.703 4.320 0.003 0.000 0.287 92 K C -1.007 175.815 176.600 0.370 0.000 1.089 92 K CA -0.127 56.328 56.287 0.280 0.000 0.909 92 K CB 0.545 33.122 32.500 0.129 0.000 1.123 92 K HN 0.189 nan 8.250 nan 0.000 0.473 93 F N 2.407 122.526 119.950 0.281 0.000 2.421 93 F HA 0.351 4.880 4.527 0.002 0.000 0.337 93 F C 0.158 176.068 175.800 0.183 0.000 1.105 93 F CA -1.107 57.020 58.000 0.212 0.000 1.049 93 F CB 0.821 39.877 39.000 0.093 0.000 1.139 93 F HN 0.325 nan 8.300 nan 0.000 0.479 94 F N 4.728 124.628 119.950 -0.084 0.000 2.467 94 F HA 0.752 5.280 4.527 0.003 0.000 0.336 94 F C -1.173 174.578 175.800 -0.081 0.000 1.123 94 F CA -1.373 56.370 58.000 -0.429 0.000 0.964 94 F CB 0.783 39.091 39.000 -1.153 0.000 1.136 94 F HN 0.271 nan 8.300 nan 0.000 0.447 95 I N 5.037 125.154 120.570 -0.755 0.000 2.545 95 I HA 0.577 4.748 4.170 0.003 0.000 0.292 95 I C -0.357 175.413 176.117 -0.578 0.000 1.040 95 I CA -0.508 60.513 61.300 -0.465 0.000 1.068 95 I CB 2.375 40.256 38.000 -0.199 0.000 1.251 95 I HN 0.652 nan 8.210 nan 0.000 0.424 96 T N 2.272 116.617 114.554 -0.349 0.000 2.749 96 T HA 0.319 4.671 4.350 0.003 0.000 0.310 96 T C -1.537 172.978 174.700 -0.308 0.000 1.496 96 T CA -0.553 61.401 62.100 -0.245 0.000 1.006 96 T CB 1.130 70.004 68.868 0.011 0.000 1.457 96 T HN 0.646 nan 8.240 nan 0.000 0.497 97 H N 0.193 118.966 119.070 -0.495 0.000 2.562 97 H HA 0.529 5.087 4.556 0.003 0.000 0.352 97 H C 1.226 175.918 175.328 -1.060 0.000 1.125 97 H CA 0.925 56.559 56.048 -0.691 0.000 1.379 97 H CB 0.943 30.291 29.762 -0.690 0.000 1.464 97 H HN 0.754 nan 8.280 nan 0.000 0.563 98 G N 4.203 112.055 108.800 -1.579 0.000 2.991 98 G HA2 -0.073 3.889 3.960 0.003 0.000 0.262 98 G HA3 -0.073 3.889 3.960 0.003 0.000 0.262 98 G C 0.262 174.585 174.900 -0.962 0.000 0.765 98 G CA -0.127 43.796 45.100 -1.960 0.000 2.051 98 G HN 0.722 nan 8.290 nan 0.000 0.602 99 H N 0.239 119.143 119.070 -0.277 0.000 2.428 99 H HA 0.060 4.618 4.556 0.003 0.000 0.323 99 H C 0.337 175.790 175.328 0.209 0.000 1.091 99 H CA 0.421 56.491 56.048 0.036 0.000 1.501 99 H CB -0.386 29.446 29.762 0.117 0.000 1.508 99 H HN 0.507 nan 8.280 nan 0.000 0.608 100 H N 1.534 120.817 119.070 0.355 0.000 2.527 100 H HA 0.069 4.627 4.556 0.003 0.000 0.321 100 H C 0.822 176.318 175.328 0.281 0.000 1.087 100 H CA -0.447 55.762 56.048 0.269 0.000 1.337 100 H CB 1.177 31.063 29.762 0.207 0.000 1.440 100 H HN 0.363 nan 8.280 nan 0.000 0.490 101 Q N 2.073 122.052 119.800 0.297 0.000 2.226 101 Q HA -0.145 4.197 4.340 0.003 0.000 0.204 101 Q C 2.160 178.041 176.000 -0.198 0.000 0.975 101 Q CA 1.302 57.095 55.803 -0.016 0.000 0.866 101 Q CB 0.114 28.854 28.738 0.004 0.000 0.915 101 Q HN 0.672 nan 8.270 nan 0.000 0.440 102 S N 0.247 115.670 115.700 -0.462 0.000 2.419 102 S HA -0.103 4.369 4.470 0.003 0.000 0.233 102 S C 1.991 176.465 174.600 -0.209 0.000 1.016 102 S CA 1.081 59.035 58.200 -0.410 0.000 0.974 102 S CB -0.380 62.435 63.200 -0.641 0.000 0.786 102 S HN 0.182 nan 8.310 nan 0.000 0.492 103 V N 1.263 121.121 119.914 -0.093 0.000 2.649 103 V HA 0.051 4.172 4.120 0.003 0.000 0.248 103 V C 2.337 178.404 176.094 -0.045 0.000 1.054 103 V CA 1.219 63.508 62.300 -0.020 0.000 1.073 103 V CB -0.550 31.387 31.823 0.191 0.000 0.699 103 V HN 0.496 nan 8.190 nan 0.000 0.463 104 L N 0.593 121.771 121.223 -0.075 0.000 1.994 104 L HA -0.145 4.197 4.340 0.003 0.000 0.208 104 L C 2.312 179.057 176.870 -0.208 0.000 1.071 104 L CA 2.059 56.755 54.840 -0.239 0.000 0.745 104 L CB -0.743 40.869 42.059 -0.744 0.000 0.892 104 L HN 0.339 nan 8.230 nan 0.000 0.431 105 E N -0.675 119.405 120.200 -0.200 0.000 2.058 105 E HA -0.269 4.083 4.350 0.003 0.000 0.194 105 E C 2.152 178.668 176.600 -0.139 0.000 0.997 105 E CA 2.045 58.351 56.400 -0.158 0.000 0.801 105 E CB -0.289 29.326 29.700 -0.142 0.000 0.746 105 E HN 0.564 nan 8.360 nan 0.000 0.450 106 M N 0.397 119.906 119.600 -0.151 0.000 2.108 106 M HA -0.170 4.312 4.480 0.003 0.000 0.261 106 M C 2.529 178.733 176.300 -0.160 0.000 1.066 106 M CA 1.470 56.682 55.300 -0.146 0.000 1.107 106 M CB -0.328 32.174 32.600 -0.164 0.000 1.356 106 M HN 0.124 nan 8.290 nan 0.000 0.406 107 A N 0.838 123.519 122.820 -0.232 0.000 1.883 107 A HA -0.156 4.166 4.320 0.003 0.000 0.217 107 A C 2.116 179.657 177.584 -0.071 0.000 1.186 107 A CA 1.681 53.555 52.037 -0.271 0.000 0.624 107 A CB -0.896 17.823 19.000 -0.468 0.000 0.822 107 A HN 0.448 nan 8.150 nan 0.000 0.444 108 I N -0.577 119.942 120.570 -0.085 0.000 2.163 108 I HA -0.233 3.938 4.170 0.003 0.000 0.240 108 I C 2.257 178.346 176.117 -0.048 0.000 1.081 108 I CA 1.544 62.812 61.300 -0.054 0.000 1.353 108 I CB -0.219 37.730 38.000 -0.084 0.000 1.054 108 I HN 0.231 nan 8.210 nan 0.000 0.407 109 K N 0.610 120.970 120.400 -0.067 0.000 2.439 109 K HA -0.064 4.258 4.320 0.003 0.000 0.197 109 K C 2.142 178.706 176.600 -0.059 0.000 1.041 109 K CA 1.366 57.616 56.287 -0.062 0.000 0.970 109 K CB -0.126 32.333 32.500 -0.068 0.000 0.773 109 K HN 0.426 nan 8.250 nan 0.000 0.479 110 S N -0.071 115.594 115.700 -0.058 0.000 2.428 110 S HA -0.033 4.439 4.470 0.003 0.000 0.230 110 S C 1.718 176.276 174.600 -0.071 0.000 1.014 110 S CA 0.903 59.063 58.200 -0.066 0.000 0.957 110 S CB -0.270 62.889 63.200 -0.069 0.000 0.784 110 S HN 0.433 nan 8.310 nan 0.000 0.499 111 G N 1.031 109.798 108.800 -0.054 0.000 2.179 111 G HA2 -0.250 3.712 3.960 0.003 0.000 0.260 111 G HA3 -0.250 3.712 3.960 0.003 0.000 0.260 111 G C 0.588 175.420 174.900 -0.113 0.000 0.977 111 G CA 0.469 45.530 45.100 -0.064 0.000 0.641 111 G HN 0.543 nan 8.290 nan 0.000 0.533 112 L N -1.165 119.944 121.223 -0.191 0.000 2.395 112 L HA 0.279 4.621 4.340 0.003 0.000 0.218 112 L C 0.965 177.473 176.870 -0.603 0.000 1.130 112 L CA 0.543 55.119 54.840 -0.441 0.000 0.826 112 L CB -0.096 41.569 42.059 -0.657 0.000 0.941 112 L HN 0.340 nan 8.230 nan 0.000 0.451 113 Y N -1.722 118.557 120.300 -0.036 0.000 2.524 113 Y HA 0.238 4.790 4.550 0.003 0.000 0.344 113 Y C 0.744 176.614 175.900 -0.050 0.000 1.012 113 Y CA -1.068 57.024 58.100 -0.013 0.000 1.068 113 Y CB 1.125 39.604 38.460 0.031 0.000 1.249 113 Y HN -0.183 nan 8.280 nan 0.000 0.468 114 D N 0.387 120.837 120.400 0.084 0.000 2.338 114 D HA 0.131 4.773 4.640 0.003 0.000 0.208 114 D C -0.500 175.729 176.300 -0.118 0.000 0.997 114 D CA 1.019 54.998 54.000 -0.036 0.000 0.880 114 D CB 0.987 41.744 40.800 -0.071 0.000 0.980 114 D HN 0.144 nan 8.370 nan 0.000 0.509 115 V N 1.252 121.052 119.914 -0.190 0.000 2.686 115 V HA 0.323 4.445 4.120 0.003 0.000 0.306 115 V C -0.463 175.565 176.094 -0.111 0.000 1.065 115 V CA -0.802 61.327 62.300 -0.286 0.000 0.894 115 V CB 3.014 34.350 31.823 -0.812 0.000 1.004 115 V HN -0.284 nan 8.190 nan 0.000 0.424 116 V N 5.604 125.499 119.914 -0.031 0.000 2.376 116 V HA 0.476 4.598 4.120 0.003 0.000 0.287 116 V C -0.485 175.652 176.094 0.072 0.000 1.015 116 V CA -0.447 61.890 62.300 0.062 0.000 0.834 116 V CB 1.699 33.568 31.823 0.077 0.000 1.001 116 V HN 0.620 nan 8.190 nan 0.000 0.428 117 I N 5.276 125.895 120.570 0.083 0.000 2.304 117 I HA 0.289 4.461 4.170 0.003 0.000 0.291 117 I C -0.597 175.573 176.117 0.087 0.000 1.018 117 I CA -0.409 60.934 61.300 0.072 0.000 1.260 117 I CB 0.691 38.727 38.000 0.059 0.000 1.390 117 I HN 0.668 nan 8.210 nan 0.000 0.475 118 Y N 5.621 125.897 120.300 -0.041 0.000 2.837 118 Y HA 0.598 5.150 4.550 0.003 0.000 0.356 118 Y C 0.673 176.539 175.900 -0.057 0.000 1.035 118 Y CA -0.753 57.310 58.100 -0.062 0.000 1.165 118 Y CB 0.936 39.388 38.460 -0.015 0.000 1.147 118 Y HN 0.645 nan 8.280 nan 0.000 0.628 119 G N 3.710 112.351 108.800 -0.265 0.000 2.380 119 G HA2 0.436 4.398 3.960 0.003 0.000 0.262 119 G HA3 0.436 4.398 3.960 0.003 0.000 0.262 119 G C -1.076 173.543 174.900 -0.468 0.000 1.243 119 G CA 0.239 45.182 45.100 -0.262 0.000 0.865 119 G HN 0.910 nan 8.290 nan 0.000 0.513 120 H N -2.327 116.493 119.070 -0.416 0.000 2.904 120 H HA 0.404 4.962 4.556 0.003 0.000 0.290 120 H C 0.948 176.205 175.328 -0.118 0.000 1.437 120 H CA -0.125 55.720 56.048 -0.339 0.000 1.147 120 H CB 0.842 30.370 29.762 -0.391 0.000 1.824 120 H HN 0.391 nan 8.280 nan 0.000 0.505 121 T N -1.573 112.924 114.554 -0.094 0.000 2.737 121 T HA -0.061 4.291 4.350 0.003 0.000 0.265 121 T C 0.237 174.655 174.700 -0.470 0.000 1.038 121 T CA 1.649 63.594 62.100 -0.257 0.000 1.144 121 T CB -0.600 68.136 68.868 -0.220 0.000 0.866 121 T HN 0.595 nan 8.240 nan 0.000 0.434 122 H N 0.423 119.301 119.070 -0.320 0.000 2.517 122 H HA 0.539 5.097 4.556 0.003 0.000 0.346 122 H C 0.082 175.128 175.328 -0.470 0.000 1.222 122 H CA -0.455 55.428 56.048 -0.275 0.000 1.314 122 H CB 0.590 30.309 29.762 -0.072 0.000 1.609 122 H HN 0.338 nan 8.280 nan 0.000 0.571 123 E N 0.124 120.310 120.200 -0.022 0.000 2.287 123 E HA -0.239 4.113 4.350 0.003 0.000 0.229 123 E C -0.715 175.870 176.600 -0.026 0.000 1.194 123 E CA -0.028 56.377 56.400 0.007 0.000 0.704 123 E CB -0.912 28.867 29.700 0.132 0.000 1.216 123 E HN 0.410 nan 8.360 nan 0.000 0.381 124 R N 0.387 120.867 120.500 -0.033 0.000 2.489 124 R HA 0.430 4.772 4.340 0.003 0.000 0.287 124 R C -0.091 176.238 176.300 0.047 0.000 1.053 124 R CA 0.241 56.340 56.100 -0.001 0.000 1.036 124 R CB 1.187 31.492 30.300 0.008 0.000 0.966 124 R HN 0.104 nan 8.270 nan 0.000 0.432 125 V N 4.178 124.130 119.914 0.063 0.000 3.225 125 V HA 0.494 4.616 4.120 0.003 0.000 0.293 125 V C -2.071 174.071 176.094 0.080 0.000 1.405 125 V CA -0.733 61.609 62.300 0.069 0.000 1.038 125 V CB 2.169 34.012 31.823 0.033 0.000 1.123 125 V HN 0.657 nan 8.190 nan 0.000 0.447 126 F N 5.553 125.454 119.950 -0.082 0.000 3.090 126 F HA 0.665 5.193 4.527 0.002 0.000 0.381 126 F C -0.552 175.207 175.800 -0.070 0.000 1.231 126 F CA -0.228 57.672 58.000 -0.167 0.000 1.177 126 F CB 0.895 39.815 39.000 -0.133 0.000 1.598 126 F HN 0.695 nan 8.300 nan 0.000 0.589 127 E N 2.652 122.527 120.200 -0.542 0.000 2.410 127 E HA 0.468 4.819 4.350 0.003 0.000 0.269 127 E C -1.727 174.592 176.600 -0.468 0.000 0.937 127 E CA -1.077 55.035 56.400 -0.480 0.000 0.793 127 E CB 2.655 32.220 29.700 -0.225 0.000 1.314 127 E HN 0.505 nan 8.360 nan 0.000 0.447 128 E N 1.160 121.159 120.200 -0.336 0.000 2.185 128 E HA 0.396 4.748 4.350 0.003 0.000 0.261 128 E C -1.751 174.756 176.600 -0.154 0.000 0.879 128 E CA -0.909 55.348 56.400 -0.238 0.000 0.756 128 E CB 2.043 31.616 29.700 -0.212 0.000 1.152 128 E HN 0.413 nan 8.360 nan 0.000 0.416 129 V N 3.859 123.698 119.914 -0.125 0.000 2.531 129 V HA 0.381 4.503 4.120 0.003 0.000 0.301 129 V C -0.766 175.282 176.094 -0.078 0.000 1.034 129 V CA -0.413 61.829 62.300 -0.095 0.000 0.865 129 V CB 1.617 33.385 31.823 -0.092 0.000 0.995 129 V HN 0.912 nan 8.190 nan 0.000 0.424 130 D N 4.368 124.728 120.400 -0.066 0.000 2.708 130 D HA -0.182 4.460 4.640 0.003 0.000 0.236 130 D C 0.483 176.752 176.300 -0.052 0.000 1.146 130 D CA 1.498 55.465 54.000 -0.055 0.000 0.662 130 D CB -0.799 39.970 40.800 -0.052 0.000 1.059 130 D HN 1.051 nan 8.370 nan 0.000 0.428 131 D N -2.781 117.585 120.400 -0.057 0.000 3.028 131 D HA -0.186 4.455 4.640 0.003 0.000 0.207 131 D C -0.016 176.252 176.300 -0.053 0.000 1.100 131 D CA 1.021 54.990 54.000 -0.051 0.000 0.995 131 D CB -0.945 39.831 40.800 -0.039 0.000 1.108 131 D HN 0.364 nan 8.370 nan 0.000 0.421 132 V N 1.552 121.429 119.914 -0.062 0.000 2.370 132 V HA 0.318 4.440 4.120 0.003 0.000 0.283 132 V C 0.860 176.901 176.094 -0.089 0.000 1.023 132 V CA -0.724 61.541 62.300 -0.057 0.000 0.857 132 V CB 1.764 33.566 31.823 -0.035 0.000 0.985 132 V HN 0.036 nan 8.190 nan 0.000 0.443 133 L N 5.676 126.843 121.223 -0.093 0.000 2.361 133 L HA 0.320 4.662 4.340 0.003 0.000 0.278 133 L C -0.324 176.488 176.870 -0.097 0.000 1.113 133 L CA -0.119 54.652 54.840 -0.116 0.000 0.849 133 L CB 1.050 43.087 42.059 -0.037 0.000 1.155 133 L HN 0.384 nan 8.230 nan 0.000 0.452 134 V N 6.126 125.961 119.914 -0.131 0.000 2.370 134 V HA 0.468 4.590 4.120 0.003 0.000 0.283 134 V C 0.143 176.203 176.094 -0.057 0.000 1.023 134 V CA -0.296 61.955 62.300 -0.081 0.000 0.857 134 V CB 1.667 33.433 31.823 -0.096 0.000 0.985 134 V HN 0.509 nan 8.190 nan 0.000 0.443 135 I N 4.348 124.909 120.570 -0.015 0.000 2.582 135 I HA 0.514 4.686 4.170 0.003 0.000 0.292 135 I C -0.725 175.390 176.117 -0.003 0.000 1.066 135 I CA -0.567 60.697 61.300 -0.059 0.000 1.053 135 I CB 2.359 40.259 38.000 -0.167 0.000 1.241 135 I HN 0.590 nan 8.210 nan 0.000 0.421 136 N N 7.568 126.267 118.700 -0.002 0.000 2.519 136 N HA 0.373 5.115 4.740 0.003 0.000 0.286 136 N C -2.270 173.258 175.510 0.030 0.000 1.079 136 N CA -2.051 51.026 53.050 0.044 0.000 0.878 136 N CB 2.453 41.008 38.487 0.114 0.000 1.375 136 N HN 0.207 nan 8.380 nan 0.000 0.514 137 P HA 0.148 nan 4.420 nan 0.000 0.233 137 P C 0.577 177.889 177.300 0.019 0.000 1.167 137 P CA 0.899 64.063 63.100 0.106 0.000 0.770 137 P CB 0.100 31.876 31.700 0.127 0.000 0.837 138 G N 1.434 110.204 108.800 -0.051 0.000 2.728 138 G HA2 -0.175 3.787 3.960 0.003 0.000 0.294 138 G HA3 -0.175 3.787 3.960 0.003 0.000 0.294 138 G C -0.749 174.091 174.900 -0.099 0.000 1.342 138 G CA -0.307 44.731 45.100 -0.103 0.000 0.866 138 G HN 0.517 nan 8.290 nan 0.000 0.534 139 E N -0.904 119.229 120.200 -0.112 0.000 2.316 139 E HA 0.420 4.772 4.350 0.003 0.000 0.275 139 E C 1.290 177.822 176.600 -0.112 0.000 1.029 139 E CA -0.247 56.102 56.400 -0.085 0.000 0.871 139 E CB 1.375 31.029 29.700 -0.076 0.000 1.022 139 E HN 0.926 nan 8.360 nan 0.000 0.418 140 C N 3.429 122.661 119.300 -0.113 0.000 2.467 140 C HA -0.085 4.377 4.460 0.003 0.000 0.279 140 C C 2.595 177.426 174.990 -0.266 0.000 1.347 140 C CA 0.682 59.611 59.018 -0.148 0.000 1.748 140 C CB -1.270 26.409 27.740 -0.101 0.000 1.977 140 C HN 0.985 nan 8.230 nan 0.000 0.501 141 C N 0.395 119.527 119.300 -0.279 0.000 2.446 141 C HA 0.352 4.814 4.460 0.003 0.000 0.279 141 C C 2.226 176.794 174.990 -0.703 0.000 1.366 141 C CA 0.660 59.304 59.018 -0.623 0.000 1.763 141 C CB -1.855 25.579 27.740 -0.511 0.000 1.929 141 C HN 1.131 nan 8.230 nan 0.000 0.509 142 G N -0.446 108.136 108.800 -0.363 0.000 2.179 142 G HA2 -0.315 3.647 3.960 0.003 0.000 0.257 142 G HA3 -0.315 3.647 3.960 0.003 0.000 0.257 142 G C 0.164 174.991 174.900 -0.122 0.000 1.010 142 G CA 0.765 45.723 45.100 -0.236 0.000 0.736 142 G HN 0.592 nan 8.290 nan 0.000 0.513 143 Y N -0.355 119.912 120.300 -0.054 0.000 2.286 143 Y HA 0.229 4.781 4.550 0.003 0.000 0.293 143 Y C 2.809 178.684 175.900 -0.042 0.000 1.124 143 Y CA 1.461 59.541 58.100 -0.032 0.000 1.178 143 Y CB -0.261 38.174 38.460 -0.041 0.000 1.010 143 Y HN 0.377 nan 8.280 nan 0.000 0.536 144 L N -1.100 120.180 121.223 0.094 0.000 2.416 144 L HA 0.009 4.351 4.340 0.003 0.000 0.216 144 L C 1.962 178.860 176.870 0.047 0.000 1.098 144 L CA 1.516 56.385 54.840 0.049 0.000 0.840 144 L CB -0.405 41.650 42.059 -0.007 0.000 0.981 144 L HN 0.264 nan 8.230 nan 0.000 0.462 145 T N -5.185 109.367 114.554 -0.003 0.000 2.959 145 T HA 0.264 4.616 4.350 0.003 0.000 0.254 145 T C 1.438 176.147 174.700 0.015 0.000 1.003 145 T CA 0.592 62.700 62.100 0.014 0.000 0.950 145 T CB 0.993 69.844 68.868 -0.028 0.000 1.090 145 T HN 0.319 nan 8.240 nan 0.000 0.503 146 G N 1.648 110.453 108.800 0.008 0.000 2.176 146 G HA2 -0.169 3.793 3.960 0.003 0.000 0.253 146 G HA3 -0.169 3.793 3.960 0.003 0.000 0.253 146 G C -0.019 174.866 174.900 -0.025 0.000 0.979 146 G CA 0.184 45.289 45.100 0.007 0.000 0.641 146 G HN 0.669 nan 8.290 nan 0.000 0.530 147 I N 2.408 122.950 120.570 -0.047 0.000 2.466 147 I HA 0.308 4.480 4.170 0.003 0.000 0.279 147 I C -2.294 173.766 176.117 -0.096 0.000 1.033 147 I CA -2.281 58.983 61.300 -0.059 0.000 1.123 147 I CB 2.415 40.392 38.000 -0.038 0.000 1.237 147 I HN -0.111 nan 8.210 nan 0.000 0.460 148 P HA 0.246 nan 4.420 nan 0.000 0.287 148 P C -0.629 176.594 177.300 -0.129 0.000 1.281 148 P CA 0.025 63.023 63.100 -0.170 0.000 0.781 148 P CB 1.356 32.916 31.700 -0.234 0.000 0.903 149 T N 1.350 115.835 114.554 -0.115 0.000 2.868 149 T HA 0.798 5.150 4.350 0.003 0.000 0.306 149 T C -0.019 174.642 174.700 -0.065 0.000 1.224 149 T CA -0.766 61.284 62.100 -0.084 0.000 1.012 149 T CB 1.304 70.143 68.868 -0.048 0.000 1.221 149 T HN 0.465 nan 8.240 nan 0.000 0.499 150 I N -2.024 118.517 120.570 -0.050 0.000 3.354 150 I HA 0.997 5.169 4.170 0.003 0.000 0.316 150 I C -0.324 175.815 176.117 0.037 0.000 1.182 150 I CA -1.512 59.799 61.300 0.019 0.000 0.942 150 I CB 1.879 39.864 38.000 -0.025 0.000 1.299 150 I HN 1.049 nan 8.210 nan 0.000 0.473 151 G N 1.342 110.226 108.800 0.139 0.000 2.690 151 G HA2 0.741 4.703 3.960 0.003 0.000 0.293 151 G HA3 0.741 4.703 3.960 0.003 0.000 0.293 151 G C -1.663 173.271 174.900 0.057 0.000 1.399 151 G CA -0.713 44.365 45.100 -0.036 0.000 0.890 151 G HN 0.603 nan 8.290 nan 0.000 0.485 152 I N 0.847 121.283 120.570 -0.224 0.000 2.499 152 I HA 0.347 4.519 4.170 0.003 0.000 0.288 152 I C -1.172 174.894 176.117 -0.085 0.000 1.048 152 I CA -0.760 60.516 61.300 -0.039 0.000 1.062 152 I CB 2.156 40.156 38.000 0.001 0.000 1.238 152 I HN 0.353 nan 8.210 nan 0.000 0.426 153 L N 5.935 127.215 121.223 0.095 0.000 2.296 153 L HA 0.489 4.831 4.340 0.003 0.000 0.286 153 L C -0.600 176.321 176.870 0.086 0.000 1.023 153 L CA 0.057 54.983 54.840 0.143 0.000 0.812 153 L CB 1.511 43.722 42.059 0.253 0.000 1.223 153 L HN 0.489 nan 8.230 nan 0.000 0.421 154 D N 2.156 122.590 120.400 0.057 0.000 2.380 154 D HA 0.189 4.830 4.640 0.003 0.000 0.230 154 D C 1.162 177.516 176.300 0.089 0.000 1.154 154 D CA 0.313 54.346 54.000 0.056 0.000 0.859 154 D CB 1.202 42.022 40.800 0.033 0.000 1.045 154 D HN 0.764 nan 8.370 nan 0.000 0.495 155 T N 0.936 115.557 114.554 0.112 0.000 2.788 155 T HA -0.223 4.129 4.350 0.003 0.000 0.268 155 T C 1.591 176.353 174.700 0.103 0.000 1.044 155 T CA 1.068 63.254 62.100 0.144 0.000 1.139 155 T CB -0.267 68.704 68.868 0.172 0.000 0.867 155 T HN 0.557 nan 8.240 nan 0.000 0.454 156 E N 1.051 121.297 120.200 0.077 0.000 2.085 156 E HA -0.177 4.175 4.350 0.003 0.000 0.194 156 E C 2.012 178.646 176.600 0.057 0.000 0.994 156 E CA 1.132 57.568 56.400 0.060 0.000 0.801 156 E CB -0.014 29.714 29.700 0.046 0.000 0.743 156 E HN 0.353 nan 8.360 nan 0.000 0.453 157 K N 0.260 120.695 120.400 0.058 0.000 2.367 157 K HA 0.073 4.395 4.320 0.003 0.000 0.194 157 K C -0.279 176.368 176.600 0.078 0.000 1.027 157 K CA 0.162 56.483 56.287 0.058 0.000 1.075 157 K CB 0.414 32.942 32.500 0.047 0.000 0.845 157 K HN -0.003 nan 8.250 nan 0.000 0.529 158 K N 1.313 121.770 120.400 0.093 0.000 3.096 158 K HA -0.208 4.114 4.320 0.003 0.000 0.266 158 K C -1.134 175.577 176.600 0.184 0.000 1.043 158 K CA 0.901 57.267 56.287 0.132 0.000 0.758 158 K CB -1.505 31.064 32.500 0.115 0.000 1.260 158 K HN 0.398 nan 8.250 nan 0.000 0.481 159 E N 0.009 120.275 120.200 0.111 0.000 2.212 159 E HA 0.414 4.766 4.350 0.003 0.000 0.268 159 E C -1.168 175.374 176.600 -0.096 0.000 0.902 159 E CA -0.856 55.578 56.400 0.058 0.000 0.779 159 E CB 1.493 31.219 29.700 0.044 0.000 1.172 159 E HN 0.181 nan 8.360 nan 0.000 0.409 160 Y N 1.593 121.533 120.300 -0.599 0.000 2.549 160 Y HA 0.521 5.072 4.550 0.003 0.000 0.339 160 Y C -1.010 174.630 175.900 -0.432 0.000 1.053 160 Y CA -0.968 56.693 58.100 -0.733 0.000 1.105 160 Y CB 1.662 39.114 38.460 -1.680 0.000 1.258 160 Y HN 0.430 nan 8.280 nan 0.000 0.478 161 R N 3.800 123.679 120.500 -1.035 0.000 2.515 161 R HA 0.280 4.622 4.340 0.003 0.000 0.291 161 R C -1.535 174.256 176.300 -0.848 0.000 1.046 161 R CA -0.584 55.109 56.100 -0.679 0.000 0.914 161 R CB 1.199 31.285 30.300 -0.357 0.000 1.191 161 R HN 0.663 nan 8.270 nan 0.000 0.435 162 E N 4.071 123.982 120.200 -0.481 0.000 2.289 162 E HA 0.201 4.553 4.350 0.003 0.000 0.278 162 E C -0.598 175.898 176.600 -0.173 0.000 1.032 162 E CA -0.421 55.831 56.400 -0.247 0.000 0.854 162 E CB 1.233 30.921 29.700 -0.020 0.000 1.046 162 E HN 0.399 nan 8.360 nan 0.000 0.409 163 I N 3.266 123.748 120.570 -0.147 0.000 2.382 163 I HA 0.096 4.268 4.170 0.003 0.000 0.286 163 I C -0.288 175.767 176.117 -0.103 0.000 1.002 163 I CA -0.633 60.591 61.300 -0.127 0.000 1.135 163 I CB 1.714 39.623 38.000 -0.151 0.000 1.288 163 I HN 0.111 nan 8.210 nan 0.000 0.448 164 V N 7.107 126.970 119.914 -0.085 0.000 2.488 164 V HA 0.270 4.391 4.120 0.003 0.000 0.277 164 V C 0.698 176.737 176.094 -0.092 0.000 1.046 164 V CA -0.424 61.829 62.300 -0.078 0.000 0.986 164 V CB 0.602 32.391 31.823 -0.057 0.000 0.989 164 V HN 0.497 nan 8.190 nan 0.000 0.475 165 L N 0.000 121.159 121.223 -0.107 0.000 2.949 165 L HA 0.000 4.342 4.340 0.003 0.000 0.249 165 L CA 0.000 54.772 54.840 -0.113 0.000 0.813 165 L CB 0.000 41.975 42.059 -0.140 0.000 0.961 165 L HN 0.000 nan 8.230 nan 0.000 0.502