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 1elk_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDFLLGNPFS SPVGQRIEKA TDGSLQSEDW ALNMEICDII NETEEGPKDA DATA SEQUENCE LRAVKKRIVG NKNFHEVMLA LTVLETCVKN CGHRFHVLVA SQDFVESVLV DATA SEQUENCE RTILPKNNPP TIVHDKVLNL IQSWADAFRS SPDLTGVVTI YEDLRRKGLE DATA SEQUENCE FPM 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.638 174.600 0.063 0.000 1.055 1 S CA 0.000 58.230 58.200 0.051 0.000 1.107 1 S CB 0.000 63.236 63.200 0.060 0.000 0.593 2 D N -0.591 119.865 120.400 0.094 0.000 2.480 2 D HA 0.237 4.877 4.640 -0.001 0.000 0.276 2 D C -0.940 175.423 176.300 0.104 0.000 1.294 2 D CA -0.147 53.902 54.000 0.082 0.000 0.829 2 D CB 0.204 41.040 40.800 0.060 0.000 1.242 2 D HN 0.348 nan 8.370 nan 0.000 0.513 3 F N 2.416 122.366 119.950 -0.000 0.000 2.652 3 F HA 0.253 4.780 4.527 -0.001 0.000 0.352 3 F C -0.647 175.151 175.800 -0.004 0.000 1.259 3 F CA -0.368 57.630 58.000 -0.003 0.000 1.249 3 F CB 0.054 39.053 39.000 -0.002 0.000 1.628 3 F HN -0.287 nan 8.300 nan 0.000 0.654 4 L N 4.906 126.082 121.223 -0.079 0.000 2.295 4 L HA 0.333 4.672 4.340 -0.001 0.000 0.285 4 L C 0.319 177.100 176.870 -0.148 0.000 1.035 4 L CA -0.137 54.669 54.840 -0.056 0.000 0.806 4 L CB 1.732 43.770 42.059 -0.035 0.000 1.214 4 L HN 0.519 nan 8.230 nan 0.000 0.426 5 L N 2.002 123.173 121.223 -0.087 0.000 2.817 5 L HA 0.332 4.672 4.340 -0.001 0.000 0.248 5 L C 1.153 177.985 176.870 -0.062 0.000 1.133 5 L CA -0.148 54.632 54.840 -0.101 0.000 0.935 5 L CB 0.378 42.402 42.059 -0.058 0.000 1.266 5 L HN 0.746 nan 8.230 nan 0.000 0.535 6 G N 0.674 109.448 108.800 -0.042 0.000 2.398 6 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.246 6 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.246 6 G C -0.015 174.852 174.900 -0.055 0.000 1.289 6 G CA -0.194 44.886 45.100 -0.033 0.000 0.869 6 G HN 0.106 nan 8.290 nan 0.000 0.543 7 N N 2.806 121.478 118.700 -0.046 0.000 2.414 7 N HA 0.058 4.798 4.740 -0.001 0.000 0.268 7 N C -1.176 174.286 175.510 -0.081 0.000 1.286 7 N CA -1.691 51.319 53.050 -0.066 0.000 0.896 7 N CB 1.314 39.796 38.487 -0.009 0.000 1.093 7 N HN 0.082 nan 8.380 nan 0.000 0.480 8 P HA -0.070 nan 4.420 nan 0.000 0.219 8 P C 0.504 177.769 177.300 -0.058 0.000 1.146 8 P CA 1.260 64.248 63.100 -0.187 0.000 0.808 8 P CB -0.005 31.492 31.700 -0.338 0.000 0.779 9 F N -1.588 118.366 119.950 0.006 0.000 2.797 9 F HA 0.077 4.604 4.527 -0.001 0.000 0.302 9 F C 1.862 177.662 175.800 0.001 0.000 1.130 9 F CA -0.060 57.942 58.000 0.003 0.000 1.387 9 F CB -0.116 38.883 39.000 -0.001 0.000 1.107 9 F HN -0.124 nan 8.300 nan 0.000 0.577 10 S N -0.573 115.221 115.700 0.156 0.000 2.478 10 S HA -0.045 4.425 4.470 -0.001 0.000 0.222 10 S C 1.189 175.829 174.600 0.067 0.000 1.008 10 S CA 0.146 58.401 58.200 0.092 0.000 0.928 10 S CB -0.169 63.065 63.200 0.057 0.000 0.781 10 S HN 0.335 nan 8.310 nan 0.000 0.518 11 S N 2.226 117.966 115.700 0.067 0.000 2.596 11 S HA 0.175 4.645 4.470 -0.001 0.000 0.260 11 S C -1.973 172.655 174.600 0.048 0.000 1.336 11 S CA -0.918 57.312 58.200 0.049 0.000 0.993 11 S CB 0.053 63.281 63.200 0.045 0.000 0.923 11 S HN -0.066 nan 8.310 nan 0.000 0.567 12 P HA -0.095 nan 4.420 nan 0.000 0.215 12 P C 1.646 178.961 177.300 0.026 0.000 1.157 12 P CA 0.677 63.791 63.100 0.024 0.000 0.868 12 P CB -0.091 31.618 31.700 0.015 0.000 0.788 13 V N -0.406 119.526 119.914 0.030 0.000 2.591 13 V HA -0.038 4.082 4.120 -0.001 0.000 0.249 13 V C 2.212 178.340 176.094 0.058 0.000 1.053 13 V CA 2.315 64.633 62.300 0.030 0.000 1.068 13 V CB -1.445 30.391 31.823 0.021 0.000 0.689 13 V HN 0.137 nan 8.190 nan 0.000 0.462 14 G N -1.071 107.785 108.800 0.093 0.000 2.422 14 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.218 14 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.218 14 G C 1.382 176.369 174.900 0.145 0.000 1.146 14 G CA 0.937 46.143 45.100 0.177 0.000 0.769 14 G HN 0.578 nan 8.290 nan 0.000 0.547 15 Q N -0.331 119.514 119.800 0.075 0.000 2.084 15 Q HA -0.064 4.275 4.340 -0.001 0.000 0.202 15 Q C 2.835 178.813 176.000 -0.037 0.000 0.978 15 Q CA 1.202 57.015 55.803 0.016 0.000 0.844 15 Q CB -0.074 28.672 28.738 0.013 0.000 0.898 15 Q HN 0.229 nan 8.270 nan 0.000 0.426 16 R N 0.282 120.770 120.500 -0.020 0.000 2.090 16 R HA 0.009 4.349 4.340 -0.001 0.000 0.228 16 R C 2.001 178.264 176.300 -0.062 0.000 1.110 16 R CA 0.963 57.039 56.100 -0.041 0.000 0.973 16 R CB -0.306 29.979 30.300 -0.025 0.000 0.869 16 R HN 0.255 nan 8.270 nan 0.000 0.440 17 I N 0.413 120.966 120.570 -0.030 0.000 2.226 17 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 17 I C 2.370 178.401 176.117 -0.144 0.000 1.100 17 I CA 1.379 62.663 61.300 -0.026 0.000 1.374 17 I CB -0.262 37.791 38.000 0.088 0.000 1.057 17 I HN 0.309 nan 8.210 nan 0.000 0.413 18 E N 1.536 121.556 120.200 -0.300 0.000 2.038 18 E HA -0.283 4.066 4.350 -0.001 0.000 0.195 18 E C 2.153 178.527 176.600 -0.377 0.000 1.000 18 E CA 1.590 57.578 56.400 -0.686 0.000 0.803 18 E CB 0.066 29.243 29.700 -0.871 0.000 0.750 18 E HN 0.374 nan 8.360 nan 0.000 0.448 19 K N -0.137 120.119 120.400 -0.240 0.000 2.097 19 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 19 K C 1.992 178.502 176.600 -0.149 0.000 1.049 19 K CA 1.090 57.277 56.287 -0.166 0.000 0.933 19 K CB -0.096 32.336 32.500 -0.114 0.000 0.717 19 K HN 0.148 nan 8.250 nan 0.000 0.442 20 A N 0.869 123.602 122.820 -0.145 0.000 2.209 20 A HA -0.062 4.258 4.320 -0.001 0.000 0.212 20 A C 1.627 179.113 177.584 -0.164 0.000 1.158 20 A CA 1.470 53.419 52.037 -0.146 0.000 0.742 20 A CB -0.324 18.599 19.000 -0.128 0.000 0.790 20 A HN 0.409 nan 8.150 nan 0.000 0.472 21 T N -3.479 110.976 114.554 -0.165 0.000 3.231 21 T HA 0.263 4.612 4.350 -0.001 0.000 0.292 21 T C -0.198 174.403 174.700 -0.164 0.000 1.001 21 T CA 0.057 62.061 62.100 -0.161 0.000 0.920 21 T CB -0.374 68.433 68.868 -0.101 0.000 1.140 21 T HN 0.247 nan 8.240 nan 0.000 0.525 22 D N 0.730 121.035 120.400 -0.159 0.000 2.382 22 D HA 0.476 5.116 4.640 -0.001 0.000 0.245 22 D C 1.669 177.923 176.300 -0.076 0.000 1.120 22 D CA 0.322 54.250 54.000 -0.120 0.000 0.890 22 D CB 0.886 41.619 40.800 -0.112 0.000 1.201 22 D HN 0.137 nan 8.370 nan 0.000 0.433 23 G N 1.010 109.797 108.800 -0.022 0.000 2.559 23 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.216 23 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.216 23 G C 1.345 176.322 174.900 0.129 0.000 1.126 23 G CA 0.839 45.992 45.100 0.088 0.000 0.778 23 G HN 0.516 nan 8.290 nan 0.000 0.543 24 S N -0.446 115.282 115.700 0.048 0.000 2.522 24 S HA 0.214 4.684 4.470 -0.001 0.000 0.227 24 S C 0.864 175.496 174.600 0.053 0.000 0.986 24 S CA -0.310 57.912 58.200 0.037 0.000 0.929 24 S CB -0.089 63.113 63.200 0.004 0.000 0.769 24 S HN 0.015 nan 8.310 nan 0.000 0.529 25 L N 2.231 123.495 121.223 0.070 0.000 2.456 25 L HA 0.233 4.573 4.340 -0.001 0.000 0.272 25 L C 1.530 178.505 176.870 0.175 0.000 1.189 25 L CA 0.616 55.498 54.840 0.070 0.000 0.846 25 L CB 0.290 42.343 42.059 -0.009 0.000 1.111 25 L HN 0.238 nan 8.230 nan 0.000 0.475 26 Q N 0.876 120.727 119.800 0.085 0.000 2.354 26 Q HA 0.115 4.455 4.340 -0.001 0.000 0.203 26 Q C 0.030 176.087 176.000 0.095 0.000 0.933 26 Q CA 0.641 56.482 55.803 0.064 0.000 0.901 26 Q CB 0.414 29.166 28.738 0.023 0.000 1.007 26 Q HN 0.864 nan 8.270 nan 0.000 0.495 27 S N -1.146 114.602 115.700 0.079 0.000 2.671 27 S HA 0.279 4.749 4.470 -0.001 0.000 0.267 27 S C -1.342 173.208 174.600 -0.084 0.000 1.155 27 S CA -1.204 57.027 58.200 0.052 0.000 0.825 27 S CB 0.953 64.187 63.200 0.058 0.000 1.147 27 S HN -0.020 nan 8.310 nan 0.000 0.482 28 E N 1.389 121.463 120.200 -0.208 0.000 2.442 28 E HA 0.243 4.593 4.350 -0.001 0.000 0.262 28 E C -0.767 175.510 176.600 -0.538 0.000 1.004 28 E CA 0.338 56.419 56.400 -0.530 0.000 0.928 28 E CB 0.273 29.338 29.700 -1.059 0.000 0.937 28 E HN 0.476 nan 8.360 nan 0.000 0.446 29 D N 2.749 122.865 120.400 -0.473 0.000 2.467 29 D HA 0.066 4.706 4.640 -0.001 0.000 0.220 29 D C -0.213 175.918 176.300 -0.282 0.000 1.103 29 D CA -0.394 53.445 54.000 -0.268 0.000 0.886 29 D CB 0.112 40.821 40.800 -0.151 0.000 1.025 29 D HN 0.540 nan 8.370 nan 0.000 0.514 30 W N 2.848 124.149 121.300 0.003 0.000 2.402 30 W HA -0.076 4.583 4.660 -0.001 0.000 0.286 30 W C 2.358 178.874 176.519 -0.005 0.000 1.221 30 W CA 0.585 57.931 57.345 0.001 0.000 1.257 30 W CB 0.061 29.524 29.460 0.005 0.000 1.120 30 W HN 0.552 nan 8.180 nan 0.000 0.551 31 A N 0.241 123.167 122.820 0.175 0.000 1.902 31 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 31 A C 1.936 179.553 177.584 0.055 0.000 1.181 31 A CA 1.315 53.414 52.037 0.102 0.000 0.623 31 A CB -0.944 18.095 19.000 0.065 0.000 0.818 31 A HN 0.281 nan 8.150 nan 0.000 0.443 32 L N -0.439 120.791 121.223 0.011 0.000 2.056 32 L HA -0.211 4.129 4.340 -0.001 0.000 0.207 32 L C 2.363 179.226 176.870 -0.012 0.000 1.078 32 L CA 1.594 56.423 54.840 -0.018 0.000 0.749 32 L CB -0.708 41.317 42.059 -0.058 0.000 0.901 32 L HN 0.521 nan 8.230 nan 0.000 0.433 33 N N -0.550 118.140 118.700 -0.017 0.000 2.149 33 N HA -0.204 4.536 4.740 -0.001 0.000 0.188 33 N C 1.793 177.346 175.510 0.072 0.000 1.019 33 N CA 1.114 54.171 53.050 0.011 0.000 0.857 33 N CB -0.038 38.455 38.487 0.010 0.000 0.997 33 N HN 0.250 nan 8.380 nan 0.000 0.426 34 M N 0.764 120.432 119.600 0.113 0.000 2.236 34 M HA -0.051 4.428 4.480 -0.001 0.000 0.266 34 M C 2.050 178.366 176.300 0.025 0.000 1.070 34 M CA 1.020 56.367 55.300 0.077 0.000 1.137 34 M CB -0.960 31.698 32.600 0.095 0.000 1.378 34 M HN 0.188 nan 8.290 nan 0.000 0.426 35 E N 0.907 121.119 120.200 0.021 0.000 2.085 35 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 35 E C 2.015 178.605 176.600 -0.017 0.000 0.994 35 E CA 1.270 57.671 56.400 0.001 0.000 0.801 35 E CB -0.057 29.644 29.700 0.001 0.000 0.743 35 E HN 0.455 nan 8.360 nan 0.000 0.453 36 I N 0.575 121.131 120.570 -0.023 0.000 2.208 36 I HA -0.369 3.801 4.170 -0.001 0.000 0.245 36 I C 2.569 178.637 176.117 -0.082 0.000 1.097 36 I CA 0.936 62.209 61.300 -0.045 0.000 1.363 36 I CB -0.254 37.720 38.000 -0.043 0.000 1.051 36 I HN 0.357 nan 8.210 nan 0.000 0.413 37 C N 0.489 119.740 119.300 -0.081 0.000 2.425 37 C HA -0.151 4.309 4.460 -0.001 0.000 0.277 37 C C 2.418 177.353 174.990 -0.093 0.000 1.280 37 C CA 0.606 59.550 59.018 -0.124 0.000 1.744 37 C CB -1.045 26.646 27.740 -0.082 0.000 1.989 37 C HN 0.526 nan 8.230 nan 0.000 0.491 38 D N 1.022 121.391 120.400 -0.052 0.000 2.117 38 D HA -0.079 4.561 4.640 -0.001 0.000 0.197 38 D C 1.895 178.171 176.300 -0.041 0.000 0.987 38 D CA 1.186 55.162 54.000 -0.039 0.000 0.829 38 D CB -0.380 40.407 40.800 -0.021 0.000 0.961 38 D HN 0.471 nan 8.370 nan 0.000 0.460 39 I N 0.597 121.142 120.570 -0.041 0.000 2.315 39 I HA -0.190 3.979 4.170 -0.001 0.000 0.248 39 I C 2.388 178.480 176.117 -0.041 0.000 1.117 39 I CA 0.582 61.863 61.300 -0.032 0.000 1.404 39 I CB -0.086 37.901 38.000 -0.023 0.000 1.071 39 I HN -0.062 nan 8.210 nan 0.000 0.419 40 I N 0.910 121.437 120.570 -0.072 0.000 2.226 40 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 40 I C 2.103 178.180 176.117 -0.065 0.000 1.100 40 I CA 1.323 62.573 61.300 -0.084 0.000 1.374 40 I CB -0.449 37.422 38.000 -0.215 0.000 1.057 40 I HN 0.313 nan 8.210 nan 0.000 0.413 41 N N 0.568 119.223 118.700 -0.075 0.000 2.270 41 N HA -0.120 4.619 4.740 -0.001 0.000 0.181 41 N C 1.486 176.974 175.510 -0.036 0.000 1.016 41 N CA 1.102 54.118 53.050 -0.057 0.000 0.870 41 N CB -0.043 38.409 38.487 -0.058 0.000 0.979 41 N HN 0.478 nan 8.380 nan 0.000 0.431 42 E N -0.472 119.709 120.200 -0.031 0.000 2.452 42 E HA 0.039 4.389 4.350 -0.001 0.000 0.197 42 E C 0.125 176.716 176.600 -0.015 0.000 1.022 42 E CA 0.198 56.585 56.400 -0.021 0.000 0.890 42 E CB 0.569 30.258 29.700 -0.018 0.000 0.918 42 E HN 0.269 nan 8.360 nan 0.000 0.496 43 T N -2.075 112.470 114.554 -0.014 0.000 2.908 43 T HA 0.278 4.628 4.350 -0.001 0.000 0.290 43 T C 0.657 175.353 174.700 -0.006 0.000 1.034 43 T CA -0.814 61.281 62.100 -0.008 0.000 1.010 43 T CB 2.387 71.251 68.868 -0.005 0.000 1.068 43 T HN -0.213 nan 8.240 nan 0.000 0.481 44 E N 0.784 120.982 120.200 -0.004 0.000 2.072 44 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 44 E C 1.759 178.359 176.600 0.000 0.000 0.985 44 E CA 1.509 57.907 56.400 -0.003 0.000 0.801 44 E CB -0.108 29.590 29.700 -0.003 0.000 0.750 44 E HN 0.706 nan 8.360 nan 0.000 0.452 45 E N -0.299 119.903 120.200 0.003 0.000 2.208 45 E HA -0.038 4.311 4.350 -0.001 0.000 0.193 45 E C 2.083 178.691 176.600 0.014 0.000 0.988 45 E CA 0.814 57.219 56.400 0.008 0.000 0.828 45 E CB -0.588 29.117 29.700 0.009 0.000 0.763 45 E HN 0.413 nan 8.360 nan 0.000 0.478 46 G N 2.776 111.584 108.800 0.013 0.000 2.529 46 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.219 46 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.219 46 G C -0.764 174.164 174.900 0.047 0.000 1.177 46 G CA 0.869 45.980 45.100 0.017 0.000 0.773 46 G HN 0.313 nan 8.290 nan 0.000 0.573 47 P HA -0.089 nan 4.420 nan 0.000 0.214 47 P C 1.759 179.111 177.300 0.087 0.000 1.163 47 P CA 1.908 65.106 63.100 0.163 0.000 0.883 47 P CB -0.014 31.755 31.700 0.115 0.000 0.788 48 K N -0.282 120.130 120.400 0.021 0.000 2.057 48 K HA -0.132 4.188 4.320 -0.001 0.000 0.206 48 K C 1.631 178.244 176.600 0.021 0.000 1.050 48 K CA 1.684 57.967 56.287 -0.007 0.000 0.935 48 K CB -0.989 31.505 32.500 -0.011 0.000 0.715 48 K HN -0.078 nan 8.250 nan 0.000 0.439 49 D N 0.202 120.623 120.400 0.034 0.000 2.144 49 D HA -0.105 4.535 4.640 -0.001 0.000 0.199 49 D C 1.707 178.049 176.300 0.070 0.000 0.984 49 D CA 1.430 55.456 54.000 0.043 0.000 0.834 49 D CB -0.260 40.564 40.800 0.040 0.000 0.955 49 D HN 0.370 nan 8.370 nan 0.000 0.465 50 A N 0.537 123.409 122.820 0.088 0.000 1.898 50 A HA -0.066 4.253 4.320 -0.001 0.000 0.216 50 A C 2.336 180.009 177.584 0.148 0.000 1.181 50 A CA 0.673 52.782 52.037 0.120 0.000 0.620 50 A CB -0.640 18.436 19.000 0.127 0.000 0.819 50 A HN 0.190 nan 8.150 nan 0.000 0.442 51 L N -1.024 120.259 121.223 0.101 0.000 2.093 51 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 51 L C 2.854 179.832 176.870 0.180 0.000 1.085 51 L CA 1.127 55.992 54.840 0.042 0.000 0.755 51 L CB -0.509 41.394 42.059 -0.260 0.000 0.904 51 L HN 0.391 nan 8.230 nan 0.000 0.435 52 R N -0.065 120.498 120.500 0.106 0.000 2.081 52 R HA -0.121 4.219 4.340 -0.001 0.000 0.235 52 R C 2.386 178.716 176.300 0.049 0.000 1.131 52 R CA 1.369 57.514 56.100 0.075 0.000 0.960 52 R CB -0.376 29.937 30.300 0.022 0.000 0.856 52 R HN 0.333 nan 8.270 nan 0.000 0.436 53 A N 1.058 123.932 122.820 0.089 0.000 1.898 53 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 53 A C 2.394 180.121 177.584 0.238 0.000 1.181 53 A CA 1.580 53.701 52.037 0.140 0.000 0.620 53 A CB -0.604 18.570 19.000 0.291 0.000 0.819 53 A HN 0.223 nan 8.150 nan 0.000 0.442 54 V N -1.025 119.038 119.914 0.247 0.000 2.343 54 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 54 V C 2.291 178.527 176.094 0.236 0.000 1.051 54 V CA 2.421 64.884 62.300 0.272 0.000 1.036 54 V CB -1.098 30.927 31.823 0.337 0.000 0.654 54 V HN 0.585 nan 8.190 nan 0.000 0.451 55 K N 1.057 121.604 120.400 0.245 0.000 2.057 55 K HA -0.269 4.050 4.320 -0.001 0.000 0.207 55 K C 2.408 179.027 176.600 0.032 0.000 1.049 55 K CA 2.134 58.496 56.287 0.125 0.000 0.931 55 K CB -0.283 32.304 32.500 0.144 0.000 0.714 55 K HN 0.571 nan 8.250 nan 0.000 0.440 56 K N 0.448 120.833 120.400 -0.026 0.000 2.063 56 K HA -0.223 4.097 4.320 -0.001 0.000 0.208 56 K C 2.295 178.892 176.600 -0.005 0.000 1.048 56 K CA 1.598 57.801 56.287 -0.140 0.000 0.928 56 K CB -0.109 32.088 32.500 -0.504 0.000 0.713 56 K HN -0.033 nan 8.250 nan 0.000 0.442 57 R N 0.858 121.455 120.500 0.161 0.000 2.115 57 R HA 0.044 4.384 4.340 -0.001 0.000 0.230 57 R C 1.907 178.266 176.300 0.097 0.000 1.111 57 R CA 1.353 57.591 56.100 0.230 0.000 0.976 57 R CB -0.231 30.229 30.300 0.267 0.000 0.870 57 R HN 0.338 nan 8.270 nan 0.000 0.445 58 I N -0.461 120.154 120.570 0.075 0.000 2.339 58 I HA -0.032 4.138 4.170 -0.001 0.000 0.245 58 I C 0.197 176.317 176.117 0.005 0.000 1.096 58 I CA 0.122 61.446 61.300 0.040 0.000 1.408 58 I CB 0.071 38.101 38.000 0.050 0.000 1.092 58 I HN -0.180 nan 8.210 nan 0.000 0.423 59 V N 2.467 122.374 119.914 -0.011 0.000 2.540 59 V HA 0.093 4.213 4.120 -0.001 0.000 0.297 59 V C 1.300 177.375 176.094 -0.031 0.000 1.024 59 V CA 1.117 63.401 62.300 -0.027 0.000 1.105 59 V CB -0.091 31.707 31.823 -0.042 0.000 0.938 59 V HN 0.753 nan 8.190 nan 0.000 0.482 60 G N 4.104 112.887 108.800 -0.029 0.000 2.168 60 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.263 60 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.263 60 G C 0.323 175.178 174.900 -0.075 0.000 0.977 60 G CA 0.354 45.431 45.100 -0.039 0.000 0.659 60 G HN 0.728 nan 8.290 nan 0.000 0.533 61 N N 0.328 118.966 118.700 -0.103 0.000 2.408 61 N HA 0.362 5.101 4.740 -0.001 0.000 0.257 61 N C 1.143 176.412 175.510 -0.400 0.000 1.064 61 N CA -0.476 52.468 53.050 -0.177 0.000 0.952 61 N CB 0.736 39.147 38.487 -0.126 0.000 1.093 61 N HN 0.016 nan 8.380 nan 0.000 0.490 62 K N 1.462 121.611 120.400 -0.418 0.000 2.444 62 K HA 0.044 4.364 4.320 -0.001 0.000 0.193 62 K C 0.118 176.254 176.600 -0.773 0.000 1.024 62 K CA 0.015 55.876 56.287 -0.709 0.000 1.077 62 K CB -0.256 32.064 32.500 -0.300 0.000 0.833 62 K HN 0.438 nan 8.250 nan 0.000 0.517 63 N N 1.006 119.420 118.700 -0.476 0.000 2.482 63 N HA 0.060 4.800 4.740 -0.001 0.000 0.242 63 N C 0.227 175.596 175.510 -0.235 0.000 1.100 63 N CA -0.099 52.805 53.050 -0.242 0.000 0.946 63 N CB -0.083 38.348 38.487 -0.094 0.000 1.227 63 N HN -0.057 nan 8.380 nan 0.000 0.508 64 F N 0.966 120.951 119.950 0.059 0.000 2.502 64 F HA -0.060 4.467 4.527 -0.001 0.000 0.298 64 F C 2.311 178.166 175.800 0.092 0.000 1.111 64 F CA 0.457 58.492 58.000 0.059 0.000 1.445 64 F CB -0.048 38.980 39.000 0.047 0.000 1.081 64 F HN 0.663 nan 8.300 nan 0.000 0.558 65 H N 0.641 119.793 119.070 0.136 0.000 2.333 65 H HA -0.110 4.446 4.556 -0.000 0.000 0.302 65 H C 1.853 177.206 175.328 0.043 0.000 1.075 65 H CA 1.632 57.726 56.048 0.076 0.000 1.348 65 H CB 0.128 29.914 29.762 0.041 0.000 1.393 65 H HN 0.313 nan 8.280 nan 0.000 0.509 66 E N 0.127 120.289 120.200 -0.063 0.000 2.110 66 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 66 E C 2.445 179.008 176.600 -0.061 0.000 0.988 66 E CA 1.119 57.443 56.400 -0.127 0.000 0.804 66 E CB 0.197 29.858 29.700 -0.064 0.000 0.745 66 E HN 0.268 nan 8.360 nan 0.000 0.458 67 V N 1.305 121.228 119.914 0.015 0.000 2.295 67 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 67 V C 2.342 178.478 176.094 0.070 0.000 1.049 67 V CA 1.436 63.782 62.300 0.076 0.000 1.024 67 V CB -0.360 31.578 31.823 0.191 0.000 0.648 67 V HN 0.338 nan 8.190 nan 0.000 0.447 68 M N -0.737 118.905 119.600 0.071 0.000 2.117 68 M HA -0.138 4.342 4.480 -0.001 0.000 0.262 68 M C 2.246 178.532 176.300 -0.023 0.000 1.065 68 M CA 1.858 57.184 55.300 0.043 0.000 1.114 68 M CB -1.112 31.532 32.600 0.073 0.000 1.361 68 M HN 0.292 nan 8.290 nan 0.000 0.408 69 L N -0.379 120.767 121.223 -0.127 0.000 2.083 69 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 69 L C 2.678 179.500 176.870 -0.079 0.000 1.083 69 L CA 1.176 55.916 54.840 -0.166 0.000 0.752 69 L CB -0.854 41.041 42.059 -0.274 0.000 0.899 69 L HN 0.272 nan 8.230 nan 0.000 0.433 70 A N -0.131 122.676 122.820 -0.022 0.000 1.929 70 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 70 A C 2.229 179.876 177.584 0.106 0.000 1.176 70 A CA 0.941 53.008 52.037 0.050 0.000 0.628 70 A CB -0.500 18.549 19.000 0.080 0.000 0.816 70 A HN 0.330 nan 8.150 nan 0.000 0.444 71 L N -0.607 120.674 121.223 0.097 0.000 2.083 71 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 71 L C 2.721 179.676 176.870 0.141 0.000 1.083 71 L CA 1.747 56.664 54.840 0.129 0.000 0.752 71 L CB -0.871 41.237 42.059 0.083 0.000 0.899 71 L HN 0.320 nan 8.230 nan 0.000 0.433 72 T N -0.705 113.900 114.554 0.085 0.000 2.821 72 T HA -0.134 4.216 4.350 -0.001 0.000 0.267 72 T C 2.035 176.797 174.700 0.103 0.000 1.046 72 T CA 1.120 63.276 62.100 0.092 0.000 1.139 72 T CB -0.157 68.719 68.868 0.013 0.000 0.871 72 T HN 0.046 nan 8.240 nan 0.000 0.454 73 V N 1.648 121.594 119.914 0.055 0.000 2.287 73 V HA -0.159 3.961 4.120 -0.001 0.000 0.248 73 V C 2.479 178.666 176.094 0.156 0.000 1.053 73 V CA 1.561 63.900 62.300 0.065 0.000 1.027 73 V CB -0.676 31.171 31.823 0.040 0.000 0.646 73 V HN 0.450 nan 8.190 nan 0.000 0.447 74 L N -0.301 121.076 121.223 0.257 0.000 2.017 74 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 74 L C 2.619 179.768 176.870 0.465 0.000 1.073 74 L CA 2.125 57.215 54.840 0.415 0.000 0.745 74 L CB -0.676 41.743 42.059 0.600 0.000 0.894 74 L HN 0.437 nan 8.230 nan 0.000 0.432 75 E N -0.106 120.348 120.200 0.423 0.000 2.070 75 E HA -0.241 4.109 4.350 -0.001 0.000 0.197 75 E C 1.986 178.778 176.600 0.320 0.000 1.004 75 E CA 2.128 58.781 56.400 0.420 0.000 0.805 75 E CB 0.045 29.916 29.700 0.286 0.000 0.744 75 E HN 0.432 nan 8.360 nan 0.000 0.451 76 T N 0.174 114.886 114.554 0.262 0.000 2.708 76 T HA -0.171 4.179 4.350 -0.001 0.000 0.266 76 T C 2.055 176.824 174.700 0.114 0.000 1.037 76 T CA 1.312 63.545 62.100 0.221 0.000 1.146 76 T CB -0.479 68.560 68.868 0.285 0.000 0.865 76 T HN 0.338 nan 8.240 nan 0.000 0.435 77 C N 1.057 120.378 119.300 0.034 0.000 2.425 77 C HA 0.009 4.469 4.460 -0.001 0.000 0.277 77 C C 2.877 177.821 174.990 -0.078 0.000 1.280 77 C CA 0.038 58.917 59.018 -0.231 0.000 1.744 77 C CB -1.208 26.128 27.740 -0.673 0.000 1.989 77 C HN 0.354 nan 8.230 nan 0.000 0.491 78 V N 0.980 121.006 119.914 0.186 0.000 2.343 78 V HA -0.224 3.896 4.120 -0.001 0.000 0.247 78 V C 2.415 178.675 176.094 0.277 0.000 1.051 78 V CA 1.850 64.314 62.300 0.274 0.000 1.036 78 V CB -0.537 31.245 31.823 -0.069 0.000 0.654 78 V HN 0.580 nan 8.190 nan 0.000 0.451 79 K N 0.017 120.528 120.400 0.185 0.000 2.217 79 K HA -0.012 4.308 4.320 -0.001 0.000 0.202 79 K C 1.288 177.960 176.600 0.119 0.000 1.051 79 K CA 0.999 57.375 56.287 0.148 0.000 0.952 79 K CB -0.049 32.525 32.500 0.123 0.000 0.736 79 K HN 0.477 nan 8.250 nan 0.000 0.453 80 N N -0.527 118.222 118.700 0.081 0.000 2.177 80 N HA 0.089 4.828 4.740 -0.001 0.000 0.218 80 N C -0.395 175.106 175.510 -0.014 0.000 1.182 80 N CA 0.017 53.086 53.050 0.032 0.000 0.882 80 N CB 0.816 39.314 38.487 0.019 0.000 1.052 80 N HN 0.043 nan 8.380 nan 0.000 0.519 81 C N -0.760 118.529 119.300 -0.018 0.000 2.871 81 C HA 0.836 5.296 4.460 -0.001 0.000 0.351 81 C C 1.200 176.102 174.990 -0.148 0.000 1.338 81 C CA -0.737 58.216 59.018 -0.109 0.000 1.686 81 C CB 1.181 28.763 27.740 -0.264 0.000 2.135 81 C HN 0.260 nan 8.230 nan 0.000 0.476 82 G N -1.486 107.165 108.800 -0.249 0.000 2.938 82 G HA2 0.320 4.280 3.960 -0.001 0.000 0.258 82 G HA3 0.320 4.280 3.960 -0.001 0.000 0.258 82 G C 0.640 175.180 174.900 -0.600 0.000 1.356 82 G CA -0.014 44.889 45.100 -0.328 0.000 1.052 82 G HN 0.904 nan 8.290 nan 0.000 0.550 83 H N -0.226 118.619 119.070 -0.375 0.000 2.390 83 H HA -0.102 4.453 4.556 -0.000 0.000 0.298 83 H C 2.695 177.883 175.328 -0.233 0.000 1.106 83 H CA 1.723 57.609 56.048 -0.269 0.000 1.297 83 H CB 0.300 29.992 29.762 -0.118 0.000 1.375 83 H HN 0.423 nan 8.280 nan 0.000 0.509 84 R N -0.796 119.641 120.500 -0.105 0.000 2.117 84 R HA -0.183 4.156 4.340 -0.001 0.000 0.243 84 R C 2.199 178.411 176.300 -0.148 0.000 1.143 84 R CA 1.771 57.809 56.100 -0.104 0.000 0.968 84 R CB -0.344 29.932 30.300 -0.040 0.000 0.863 84 R HN 0.269 nan 8.270 nan 0.000 0.444 85 F N 0.266 120.024 119.950 -0.319 0.000 2.219 85 F HA -0.014 4.513 4.527 -0.001 0.000 0.294 85 F C 1.911 177.532 175.800 -0.299 0.000 1.086 85 F CA 1.204 59.030 58.000 -0.289 0.000 1.330 85 F CB -0.187 38.657 39.000 -0.261 0.000 1.047 85 F HN 0.015 nan 8.300 nan 0.000 0.495 86 H N -0.658 118.171 119.070 -0.401 0.000 2.352 86 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 86 H C 2.388 177.253 175.328 -0.772 0.000 1.097 86 H CA 1.758 57.406 56.048 -0.666 0.000 1.311 86 H CB -0.453 28.832 29.762 -0.795 0.000 1.377 86 H HN 0.326 nan 8.280 nan 0.000 0.504 87 V N -0.261 119.289 119.914 -0.607 0.000 2.490 87 V HA -0.191 3.929 4.120 -0.001 0.000 0.250 87 V C 1.979 177.853 176.094 -0.368 0.000 1.061 87 V CA 1.551 63.556 62.300 -0.492 0.000 1.064 87 V CB -0.656 30.916 31.823 -0.417 0.000 0.670 87 V HN 0.331 nan 8.190 nan 0.000 0.461 88 L N -0.494 120.468 121.223 -0.436 0.000 2.162 88 L HA 0.080 4.420 4.340 -0.001 0.000 0.205 88 L C 2.695 179.253 176.870 -0.520 0.000 1.086 88 L CA 1.094 55.687 54.840 -0.412 0.000 0.778 88 L CB -0.398 41.406 42.059 -0.425 0.000 0.928 88 L HN 0.282 nan 8.230 nan 0.000 0.446 89 V N 0.191 119.640 119.914 -0.774 0.000 2.871 89 V HA -0.049 4.071 4.120 -0.001 0.000 0.256 89 V C 2.278 178.282 176.094 -0.150 0.000 1.082 89 V CA 1.426 63.291 62.300 -0.726 0.000 1.105 89 V CB 0.182 31.379 31.823 -1.044 0.000 0.713 89 V HN 0.399 nan 8.190 nan 0.000 0.473 90 A N -0.052 122.690 122.820 -0.130 0.000 2.251 90 A HA 0.194 4.513 4.320 -0.001 0.000 0.209 90 A C 1.357 179.014 177.584 0.121 0.000 1.187 90 A CA 0.638 52.746 52.037 0.118 0.000 0.823 90 A CB -0.422 18.588 19.000 0.017 0.000 0.846 90 A HN 0.687 nan 8.150 nan 0.000 0.486 91 S N -0.501 115.239 115.700 0.067 0.000 2.573 91 S HA 0.040 4.510 4.470 -0.001 0.000 0.277 91 S C 1.105 175.794 174.600 0.148 0.000 1.346 91 S CA 0.207 58.458 58.200 0.084 0.000 1.034 91 S CB 0.822 64.058 63.200 0.059 0.000 0.879 91 S HN 0.461 nan 8.310 nan 0.000 0.528 92 Q N 1.268 121.133 119.800 0.109 0.000 2.096 92 Q HA -0.240 4.100 4.340 -0.001 0.000 0.204 92 Q C 1.435 177.497 176.000 0.103 0.000 0.982 92 Q CA 2.606 58.472 55.803 0.105 0.000 0.850 92 Q CB -0.792 27.991 28.738 0.074 0.000 0.901 92 Q HN 0.978 nan 8.270 nan 0.000 0.422 93 D N -0.795 119.665 120.400 0.099 0.000 2.117 93 D HA -0.147 4.493 4.640 -0.001 0.000 0.198 93 D C 1.750 178.109 176.300 0.099 0.000 0.982 93 D CA 1.090 55.141 54.000 0.085 0.000 0.828 93 D CB -0.334 40.514 40.800 0.079 0.000 0.967 93 D HN 0.288 nan 8.370 nan 0.000 0.464 94 F N 0.222 120.195 119.950 0.039 0.000 2.113 94 F HA -0.098 4.429 4.527 -0.000 0.000 0.297 94 F C 2.112 177.967 175.800 0.092 0.000 1.103 94 F CA 0.985 59.017 58.000 0.054 0.000 1.248 94 F CB -0.404 38.618 39.000 0.037 0.000 0.999 94 F HN -0.131 nan 8.300 nan 0.000 0.475 95 V N 0.349 120.381 119.914 0.197 0.000 2.295 95 V HA -0.299 3.821 4.120 -0.001 0.000 0.246 95 V C 2.337 178.429 176.094 -0.004 0.000 1.049 95 V CA 2.249 64.631 62.300 0.137 0.000 1.024 95 V CB -0.766 31.203 31.823 0.243 0.000 0.648 95 V HN 0.331 nan 8.190 nan 0.000 0.447 96 E N 1.092 121.299 120.200 0.012 0.000 2.072 96 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 96 E C 2.335 178.900 176.600 -0.058 0.000 0.985 96 E CA 1.739 58.134 56.400 -0.007 0.000 0.801 96 E CB -0.342 29.368 29.700 0.017 0.000 0.750 96 E HN 0.714 nan 8.360 nan 0.000 0.452 97 S N -1.283 114.357 115.700 -0.101 0.000 2.436 97 S HA -0.026 4.444 4.470 -0.001 0.000 0.228 97 S C 1.906 176.399 174.600 -0.180 0.000 1.014 97 S CA 0.958 59.086 58.200 -0.120 0.000 0.950 97 S CB 0.053 63.193 63.200 -0.100 0.000 0.784 97 S HN 0.124 nan 8.310 nan 0.000 0.504 98 V N 0.718 120.437 119.914 -0.325 0.000 2.788 98 V HA 0.288 4.407 4.120 -0.001 0.000 0.241 98 V C 2.211 178.186 176.094 -0.198 0.000 1.083 98 V CA 0.629 62.721 62.300 -0.347 0.000 1.103 98 V CB -0.331 31.014 31.823 -0.795 0.000 0.800 98 V HN 0.372 nan 8.190 nan 0.000 0.476 99 L N -0.757 120.362 121.223 -0.173 0.000 2.262 99 L HA 0.078 4.418 4.340 -0.001 0.000 0.197 99 L C 2.378 179.213 176.870 -0.059 0.000 1.073 99 L CA 0.582 55.372 54.840 -0.084 0.000 0.800 99 L CB -0.404 41.618 42.059 -0.063 0.000 0.987 99 L HN 0.107 nan 8.230 nan 0.000 0.470 100 V N 0.269 120.158 119.914 -0.042 0.000 2.343 100 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 100 V C 2.542 178.626 176.094 -0.017 0.000 1.051 100 V CA 1.694 63.982 62.300 -0.021 0.000 1.036 100 V CB -0.638 31.186 31.823 0.002 0.000 0.654 100 V HN 0.358 nan 8.190 nan 0.000 0.451 101 R N -0.187 120.299 120.500 -0.024 0.000 2.193 101 R HA -0.099 4.240 4.340 -0.001 0.000 0.229 101 R C 2.267 178.572 176.300 0.009 0.000 1.110 101 R CA 1.575 57.669 56.100 -0.010 0.000 0.988 101 R CB -0.598 29.690 30.300 -0.020 0.000 0.871 101 R HN 0.484 nan 8.270 nan 0.000 0.458 102 T N 0.653 115.212 114.554 0.008 0.000 2.951 102 T HA -0.012 4.338 4.350 -0.001 0.000 0.268 102 T C 1.492 176.224 174.700 0.053 0.000 1.073 102 T CA 1.093 63.223 62.100 0.050 0.000 1.134 102 T CB 0.012 68.910 68.868 0.050 0.000 0.884 102 T HN 0.410 nan 8.240 nan 0.000 0.479 103 I N -1.739 118.844 120.570 0.021 0.000 4.018 103 I HA 0.391 4.561 4.170 -0.001 0.000 0.337 103 I C 0.136 176.282 176.117 0.048 0.000 1.327 103 I CA -0.385 60.940 61.300 0.042 0.000 1.100 103 I CB -0.164 37.840 38.000 0.007 0.000 1.025 103 I HN -0.012 nan 8.210 nan 0.000 0.396 104 L N 2.158 123.398 121.223 0.028 0.000 2.473 104 L HA 0.172 4.511 4.340 -0.001 0.000 0.268 104 L C -1.019 175.859 176.870 0.014 0.000 1.215 104 L CA -1.175 53.676 54.840 0.019 0.000 0.823 104 L CB 0.025 42.092 42.059 0.013 0.000 1.099 104 L HN -0.109 nan 8.230 nan 0.000 0.483 105 P HA -0.214 nan 4.420 nan 0.000 0.216 105 P C 1.356 178.656 177.300 0.000 0.000 1.153 105 P CA 1.272 64.366 63.100 -0.010 0.000 0.858 105 P CB 0.099 31.790 31.700 -0.015 0.000 0.789 106 K N -0.422 119.983 120.400 0.009 0.000 2.103 106 K HA -0.208 4.111 4.320 -0.001 0.000 0.207 106 K C 1.995 178.614 176.600 0.032 0.000 1.048 106 K CA 1.556 57.853 56.287 0.016 0.000 0.930 106 K CB -0.461 32.048 32.500 0.016 0.000 0.716 106 K HN 0.087 nan 8.250 nan 0.000 0.444 107 N N 0.838 119.564 118.700 0.043 0.000 2.416 107 N HA -0.148 4.592 4.740 -0.001 0.000 0.177 107 N C -0.257 175.308 175.510 0.093 0.000 1.036 107 N CA 0.269 53.371 53.050 0.085 0.000 0.901 107 N CB -0.007 38.542 38.487 0.103 0.000 0.976 107 N HN 0.280 nan 8.380 nan 0.000 0.444 108 N N 1.256 119.971 118.700 0.026 0.000 2.669 108 N HA -0.114 4.625 4.740 -0.001 0.000 0.266 108 N C -2.561 172.885 175.510 -0.106 0.000 1.024 108 N CA -0.374 52.660 53.050 -0.028 0.000 0.766 108 N CB -0.024 38.458 38.487 -0.009 0.000 0.898 108 N HN 0.330 nan 8.380 nan 0.000 0.548 109 P HA 0.354 nan 4.420 nan 0.000 0.278 109 P C -2.608 174.387 177.300 -0.510 0.000 1.266 109 P CA -0.984 61.723 63.100 -0.656 0.000 0.807 109 P CB 0.504 31.891 31.700 -0.522 0.000 1.094 110 P HA 0.074 nan 4.420 nan 0.000 0.274 110 P C 0.912 178.091 177.300 -0.202 0.000 1.246 110 P CA 0.007 62.910 63.100 -0.328 0.000 0.795 110 P CB 0.077 31.611 31.700 -0.275 0.000 1.006 111 T N 0.841 115.320 114.554 -0.125 0.000 2.699 111 T HA -0.176 4.174 4.350 -0.001 0.000 0.268 111 T C 1.731 176.421 174.700 -0.016 0.000 1.036 111 T CA 1.177 63.241 62.100 -0.060 0.000 1.147 111 T CB -0.635 68.197 68.868 -0.061 0.000 0.862 111 T HN 0.420 nan 8.240 nan 0.000 0.446 112 I N 0.725 121.275 120.570 -0.033 0.000 2.264 112 I HA -0.178 3.992 4.170 -0.001 0.000 0.248 112 I C 2.154 178.267 176.117 -0.008 0.000 1.111 112 I CA 1.190 62.486 61.300 -0.007 0.000 1.382 112 I CB -0.025 37.981 38.000 0.010 0.000 1.060 112 I HN 0.087 nan 8.210 nan 0.000 0.418 113 V N 0.499 120.389 119.914 -0.039 0.000 2.323 113 V HA -0.284 3.836 4.120 -0.001 0.000 0.244 113 V C 2.447 178.517 176.094 -0.039 0.000 1.041 113 V CA 2.025 64.306 62.300 -0.032 0.000 1.025 113 V CB -1.020 30.758 31.823 -0.074 0.000 0.656 113 V HN 0.536 nan 8.190 nan 0.000 0.451 114 H N 0.466 119.460 119.070 -0.127 0.000 2.289 114 H HA -0.232 4.324 4.556 -0.000 0.000 0.294 114 H C 2.122 177.382 175.328 -0.113 0.000 1.095 114 H CA 2.391 58.365 56.048 -0.125 0.000 1.256 114 H CB -0.039 29.640 29.762 -0.138 0.000 1.359 114 H HN 0.403 nan 8.280 nan 0.000 0.487 115 D N 0.228 120.606 120.400 -0.037 0.000 2.117 115 D HA -0.118 4.522 4.640 -0.001 0.000 0.197 115 D C 2.329 178.569 176.300 -0.100 0.000 0.987 115 D CA 0.991 54.950 54.000 -0.069 0.000 0.829 115 D CB -0.190 40.612 40.800 0.002 0.000 0.961 115 D HN 0.244 nan 8.370 nan 0.000 0.460 116 K N 0.657 121.014 120.400 -0.071 0.000 2.026 116 K HA -0.085 4.234 4.320 -0.001 0.000 0.208 116 K C 1.927 178.454 176.600 -0.122 0.000 1.048 116 K CA 0.758 57.007 56.287 -0.063 0.000 0.929 116 K CB -0.426 32.062 32.500 -0.019 0.000 0.713 116 K HN -0.062 nan 8.250 nan 0.000 0.439 117 V N 1.011 120.832 119.914 -0.155 0.000 2.343 117 V HA -0.224 3.896 4.120 -0.001 0.000 0.247 117 V C 2.266 178.226 176.094 -0.222 0.000 1.051 117 V CA 1.683 63.866 62.300 -0.195 0.000 1.036 117 V CB -0.396 31.318 31.823 -0.181 0.000 0.654 117 V HN 0.321 nan 8.190 nan 0.000 0.451 118 L N 0.259 121.322 121.223 -0.266 0.000 2.083 118 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 118 L C 2.442 179.324 176.870 0.021 0.000 1.083 118 L CA 1.467 56.206 54.840 -0.168 0.000 0.752 118 L CB -0.746 41.070 42.059 -0.406 0.000 0.899 118 L HN 0.452 nan 8.230 nan 0.000 0.433 119 N N 0.149 118.804 118.700 -0.075 0.000 2.188 119 N HA -0.116 4.624 4.740 -0.001 0.000 0.184 119 N C 1.971 177.346 175.510 -0.226 0.000 1.018 119 N CA 1.063 54.066 53.050 -0.078 0.000 0.858 119 N CB -0.203 38.249 38.487 -0.058 0.000 0.989 119 N HN 0.320 nan 8.380 nan 0.000 0.426 120 L N 0.826 121.825 121.223 -0.373 0.000 2.017 120 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 120 L C 2.249 178.521 176.870 -0.997 0.000 1.073 120 L CA 0.956 55.274 54.840 -0.869 0.000 0.745 120 L CB -0.421 41.037 42.059 -1.002 0.000 0.894 120 L HN 0.071 nan 8.230 nan 0.000 0.432 121 I N -0.454 119.804 120.570 -0.519 0.000 2.179 121 I HA -0.340 3.829 4.170 -0.001 0.000 0.242 121 I C 2.742 178.693 176.117 -0.277 0.000 1.088 121 I CA 1.473 62.618 61.300 -0.257 0.000 1.357 121 I CB -0.261 37.771 38.000 0.053 0.000 1.051 121 I HN 0.384 nan 8.210 nan 0.000 0.409 122 Q N 0.766 120.406 119.800 -0.266 0.000 2.079 122 Q HA -0.197 4.142 4.340 -0.001 0.000 0.200 122 Q C 2.349 178.044 176.000 -0.508 0.000 0.974 122 Q CA 2.212 57.635 55.803 -0.633 0.000 0.840 122 Q CB 0.014 28.543 28.738 -0.348 0.000 0.898 122 Q HN 0.571 nan 8.270 nan 0.000 0.430 123 S N -0.876 114.628 115.700 -0.328 0.000 2.383 123 S HA -0.133 4.337 4.470 -0.001 0.000 0.227 123 S C 1.476 175.957 174.600 -0.197 0.000 1.026 123 S CA 0.784 58.849 58.200 -0.225 0.000 0.981 123 S CB -0.665 62.459 63.200 -0.126 0.000 0.818 123 S HN 0.526 nan 8.310 nan 0.000 0.472 124 W N 2.255 123.282 121.300 -0.455 0.000 2.381 124 W HA 0.338 4.998 4.660 -0.000 0.000 0.301 124 W C 3.079 179.168 176.519 -0.717 0.000 1.205 124 W CA -0.178 56.687 57.345 -0.800 0.000 1.285 124 W CB -1.455 27.653 29.460 -0.586 0.000 1.133 124 W HN 0.463 nan 8.180 nan 0.000 0.521 125 A N 0.317 122.995 122.820 -0.237 0.000 1.902 125 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 125 A C 1.810 179.267 177.584 -0.210 0.000 1.181 125 A CA 2.173 54.090 52.037 -0.201 0.000 0.623 125 A CB -0.770 17.989 19.000 -0.402 0.000 0.818 125 A HN 0.129 nan 8.150 nan 0.000 0.443 126 D N -0.121 120.096 120.400 -0.304 0.000 2.117 126 D HA 0.006 4.646 4.640 -0.001 0.000 0.198 126 D C 2.187 178.422 176.300 -0.109 0.000 0.982 126 D CA 1.469 55.352 54.000 -0.196 0.000 0.828 126 D CB -0.364 40.313 40.800 -0.206 0.000 0.967 126 D HN 0.423 nan 8.370 nan 0.000 0.464 127 A N 0.035 122.755 122.820 -0.167 0.000 1.968 127 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 127 A C 1.430 179.100 177.584 0.143 0.000 1.169 127 A CA 0.728 52.711 52.037 -0.090 0.000 0.638 127 A CB -0.427 18.429 19.000 -0.239 0.000 0.812 127 A HN 0.111 nan 8.150 nan 0.000 0.446 128 F N -0.770 119.163 119.950 -0.029 0.000 2.727 128 F HA 0.231 4.758 4.527 -0.001 0.000 0.302 128 F C 1.850 177.655 175.800 0.008 0.000 1.097 128 F CA -0.277 57.712 58.000 -0.018 0.000 1.330 128 F CB -0.588 38.396 39.000 -0.027 0.000 1.084 128 F HN 0.167 nan 8.300 nan 0.000 0.578 129 R N 1.654 122.254 120.500 0.167 0.000 2.140 129 R HA -0.229 4.111 4.340 -0.001 0.000 0.250 129 R C 2.157 178.512 176.300 0.092 0.000 1.150 129 R CA 2.183 58.344 56.100 0.102 0.000 0.966 129 R CB -0.895 29.438 30.300 0.055 0.000 0.869 129 R HN 0.236 nan 8.270 nan 0.000 0.445 130 S N -1.542 114.213 115.700 0.092 0.000 2.603 130 S HA 0.140 4.610 4.470 -0.001 0.000 0.220 130 S C 0.197 174.835 174.600 0.064 0.000 0.967 130 S CA -0.045 58.196 58.200 0.068 0.000 0.920 130 S CB 0.132 63.366 63.200 0.057 0.000 0.773 130 S HN 0.115 nan 8.310 nan 0.000 0.529 131 S N 3.512 119.262 115.700 0.084 0.000 2.422 131 S HA 0.424 4.894 4.470 -0.001 0.000 0.308 131 S C -2.107 172.528 174.600 0.057 0.000 1.097 131 S CA -1.119 57.123 58.200 0.070 0.000 1.099 131 S CB 1.552 64.809 63.200 0.096 0.000 0.976 131 S HN 0.186 nan 8.310 nan 0.000 0.471 132 P HA -0.078 nan 4.420 nan 0.000 0.225 132 P C 0.583 177.901 177.300 0.030 0.000 1.148 132 P CA 0.814 63.935 63.100 0.035 0.000 0.779 132 P CB 0.055 31.770 31.700 0.024 0.000 0.780 133 D N -1.577 118.843 120.400 0.034 0.000 2.402 133 D HA 0.034 4.674 4.640 -0.001 0.000 0.216 133 D C 0.713 176.984 176.300 -0.049 0.000 1.128 133 D CA 0.124 54.130 54.000 0.010 0.000 0.833 133 D CB -0.532 40.291 40.800 0.038 0.000 0.971 133 D HN 0.213 nan 8.370 nan 0.000 0.503 134 L N 1.078 122.273 121.223 -0.047 0.000 3.202 134 L HA 0.184 4.524 4.340 -0.001 0.000 0.278 134 L C 1.657 178.555 176.870 0.047 0.000 1.268 134 L CA 0.055 54.829 54.840 -0.110 0.000 1.034 134 L CB 0.668 42.542 42.059 -0.308 0.000 1.407 134 L HN -0.017 nan 8.230 nan 0.000 0.581 135 T N -3.965 110.621 114.554 0.054 0.000 3.035 135 T HA -0.055 4.295 4.350 -0.001 0.000 0.268 135 T C 1.956 176.721 174.700 0.109 0.000 1.109 135 T CA 0.965 63.118 62.100 0.089 0.000 1.119 135 T CB 0.008 68.915 68.868 0.064 0.000 0.900 135 T HN 0.365 nan 8.240 nan 0.000 0.503 136 G N 1.160 110.022 108.800 0.102 0.000 2.491 136 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.218 136 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.218 136 G C 1.608 176.606 174.900 0.163 0.000 1.180 136 G CA 0.940 46.111 45.100 0.118 0.000 0.774 136 G HN 0.472 nan 8.290 nan 0.000 0.562 137 V N 0.357 120.405 119.914 0.224 0.000 2.667 137 V HA -0.085 4.035 4.120 -0.001 0.000 0.252 137 V C 2.931 179.156 176.094 0.218 0.000 1.065 137 V CA 1.600 64.056 62.300 0.260 0.000 1.083 137 V CB -0.045 32.017 31.823 0.398 0.000 0.692 137 V HN 0.197 nan 8.190 nan 0.000 0.468 138 V N -0.146 119.888 119.914 0.199 0.000 2.358 138 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 138 V C 2.578 178.776 176.094 0.174 0.000 1.047 138 V CA 2.595 65.002 62.300 0.179 0.000 1.035 138 V CB -1.102 30.811 31.823 0.150 0.000 0.658 138 V HN 0.601 nan 8.190 nan 0.000 0.452 139 T N 0.345 114.978 114.554 0.133 0.000 2.708 139 T HA -0.120 4.230 4.350 -0.001 0.000 0.266 139 T C 1.847 176.604 174.700 0.096 0.000 1.037 139 T CA 1.768 63.927 62.100 0.098 0.000 1.146 139 T CB -0.270 68.646 68.868 0.080 0.000 0.865 139 T HN 0.323 nan 8.240 nan 0.000 0.435 140 I N -0.087 120.557 120.570 0.123 0.000 2.179 140 I HA -0.174 3.996 4.170 -0.001 0.000 0.242 140 I C 2.261 178.463 176.117 0.142 0.000 1.088 140 I CA 1.411 62.783 61.300 0.120 0.000 1.357 140 I CB -0.378 37.701 38.000 0.133 0.000 1.051 140 I HN 0.236 nan 8.210 nan 0.000 0.409 141 Y N 2.130 122.449 120.300 0.032 0.000 2.128 141 Y HA -0.291 4.258 4.550 -0.000 0.000 0.284 141 Y C 2.510 178.376 175.900 -0.055 0.000 1.154 141 Y CA 1.723 59.799 58.100 -0.040 0.000 1.149 141 Y CB -0.227 38.149 38.460 -0.139 0.000 0.976 141 Y HN 0.125 nan 8.280 nan 0.000 0.505 142 E N 0.239 120.363 120.200 -0.128 0.000 2.110 142 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 142 E C 1.803 178.316 176.600 -0.145 0.000 0.988 142 E CA 1.442 57.716 56.400 -0.211 0.000 0.804 142 E CB -0.374 29.301 29.700 -0.042 0.000 0.745 142 E HN 0.614 nan 8.360 nan 0.000 0.458 143 D N 0.618 120.987 120.400 -0.052 0.000 2.117 143 D HA -0.087 4.552 4.640 -0.001 0.000 0.198 143 D C 2.240 178.531 176.300 -0.014 0.000 0.982 143 D CA 0.553 54.541 54.000 -0.020 0.000 0.828 143 D CB -0.260 40.549 40.800 0.014 0.000 0.967 143 D HN 0.148 nan 8.370 nan 0.000 0.464 144 L N 0.498 121.727 121.223 0.009 0.000 2.027 144 L HA -0.109 4.231 4.340 -0.001 0.000 0.206 144 L C 2.648 179.561 176.870 0.071 0.000 1.074 144 L CA 0.990 55.874 54.840 0.073 0.000 0.745 144 L CB -0.354 41.830 42.059 0.208 0.000 0.898 144 L HN -0.005 nan 8.230 nan 0.000 0.433 145 R N 0.588 121.071 120.500 -0.029 0.000 2.091 145 R HA -0.220 4.120 4.340 -0.001 0.000 0.238 145 R C 2.431 178.701 176.300 -0.050 0.000 1.136 145 R CA 1.708 57.770 56.100 -0.064 0.000 0.959 145 R CB -0.293 29.752 30.300 -0.426 0.000 0.856 145 R HN 0.224 nan 8.270 nan 0.000 0.437 146 R N 1.255 121.711 120.500 -0.074 0.000 2.081 146 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 146 R C 1.902 178.192 176.300 -0.016 0.000 1.131 146 R CA 2.114 58.188 56.100 -0.043 0.000 0.960 146 R CB -0.092 30.183 30.300 -0.042 0.000 0.856 146 R HN 0.374 nan 8.270 nan 0.000 0.436 147 K N -1.520 118.876 120.400 -0.007 0.000 2.487 147 K HA 0.113 4.433 4.320 -0.001 0.000 0.192 147 K C 0.696 177.299 176.600 0.004 0.000 1.027 147 K CA 0.872 57.159 56.287 0.000 0.000 1.054 147 K CB 0.667 33.169 32.500 0.003 0.000 0.824 147 K HN 0.304 nan 8.250 nan 0.000 0.510 148 G N 0.755 109.561 108.800 0.010 0.000 2.205 148 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.180 148 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.180 148 G C -0.490 174.420 174.900 0.017 0.000 1.004 148 G CA -0.300 44.807 45.100 0.011 0.000 0.670 148 G HN 0.197 nan 8.290 nan 0.000 0.496 149 L N 2.480 123.723 121.223 0.032 0.000 2.360 149 L HA 0.577 4.916 4.340 -0.001 0.000 0.276 149 L C 0.181 177.058 176.870 0.011 0.000 1.121 149 L CA -0.514 54.320 54.840 -0.011 0.000 0.845 149 L CB 0.619 42.642 42.059 -0.060 0.000 1.143 149 L HN 0.126 nan 8.230 nan 0.000 0.452 150 E N 4.514 124.685 120.200 -0.049 0.000 2.283 150 E HA 0.248 4.597 4.350 -0.001 0.000 0.278 150 E C -0.934 175.607 176.600 -0.099 0.000 1.027 150 E CA 0.013 56.422 56.400 0.015 0.000 0.843 150 E CB 0.969 30.675 29.700 0.010 0.000 1.062 150 E HN 0.338 nan 8.360 nan 0.000 0.401 151 F N 2.380 122.353 119.950 0.038 0.000 2.557 151 F HA 0.402 4.929 4.527 -0.000 0.000 0.336 151 F C -1.276 174.546 175.800 0.035 0.000 1.058 151 F CA -1.594 56.434 58.000 0.046 0.000 0.988 151 F CB 0.624 39.683 39.000 0.099 0.000 1.275 151 F HN 0.317 nan 8.300 nan 0.000 0.488 152 P HA 0.368 nan 4.420 nan 0.000 0.302 152 P C -1.140 176.226 177.300 0.109 0.000 1.307 152 P CA -0.483 62.687 63.100 0.116 0.000 0.754 152 P CB 1.032 32.776 31.700 0.072 0.000 1.298 153 M N 0.000 119.639 119.600 0.065 0.000 2.572 153 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 153 M CA 0.000 55.328 55.300 0.046 0.000 0.988 153 M CB 0.000 32.622 32.600 0.037 0.000 1.302 153 M HN 0.000 nan 8.290 nan 0.000 0.411