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 1s5a_1_A DATA FIRST_RESID 4 DATA SEQUENCE NEFEKACETL RKFXAYXLEK DXKSWTELWD ENAVFEFPYA PEGSPKRIEG DATA SEQUENCE KAAIYDYIKD YPKQIHLSSF TAPTVYRSAD SNTVIAEFQC DGHVIETGLP DATA SEQUENCE YRQSYISVIE TRDGRIVRYR DYWNPLVVKE AFGGSFLQ 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.523 175.510 0.021 0.000 1.280 4 N CA 0.000 53.066 53.050 0.026 0.000 0.885 4 N CB 0.000 38.521 38.487 0.056 0.000 1.341 5 E N -0.289 119.930 120.200 0.031 0.000 2.085 5 E HA -0.082 4.268 4.350 0.000 0.000 0.194 5 E C 1.175 177.795 176.600 0.033 0.000 0.994 5 E CA 1.547 57.957 56.400 0.017 0.000 0.801 5 E CB -0.289 29.423 29.700 0.020 0.000 0.743 5 E HN 0.506 nan 8.360 nan 0.000 0.453 6 F N 1.547 121.463 119.950 -0.055 0.000 2.095 6 F HA -0.139 4.388 4.527 0.000 0.000 0.298 6 F C 1.815 177.574 175.800 -0.068 0.000 1.104 6 F CA 2.041 60.004 58.000 -0.062 0.000 1.232 6 F CB -0.295 38.674 39.000 -0.051 0.000 0.987 6 F HN 0.072 nan 8.300 nan 0.000 0.475 7 E N 0.065 120.146 120.200 -0.198 0.000 2.150 7 E HA -0.192 4.158 4.350 0.000 0.000 0.193 7 E C 2.103 178.548 176.600 -0.258 0.000 0.985 7 E CA 1.222 57.437 56.400 -0.308 0.000 0.814 7 E CB -0.184 29.448 29.700 -0.113 0.000 0.752 7 E HN 0.471 nan 8.360 nan 0.000 0.466 8 K N 0.689 120.988 120.400 -0.168 0.000 2.097 8 K HA -0.060 4.260 4.320 0.000 0.000 0.205 8 K C 2.231 178.715 176.600 -0.192 0.000 1.050 8 K CA 0.962 57.161 56.287 -0.147 0.000 0.938 8 K CB -0.085 32.356 32.500 -0.098 0.000 0.718 8 K HN 0.039 nan 8.250 nan 0.000 0.442 9 A N 1.044 123.733 122.820 -0.217 0.000 1.902 9 A HA -0.186 4.134 4.320 0.000 0.000 0.217 9 A C 2.378 179.778 177.584 -0.307 0.000 1.181 9 A CA 1.461 53.355 52.037 -0.238 0.000 0.623 9 A CB -0.975 17.912 19.000 -0.189 0.000 0.818 9 A HN 0.408 nan 8.150 nan 0.000 0.443 10 C N -0.953 118.089 119.300 -0.431 0.000 2.435 10 C HA -0.034 4.426 4.460 0.000 0.000 0.279 10 C C 2.687 177.498 174.990 -0.298 0.000 1.321 10 C CA 1.353 60.118 59.018 -0.421 0.000 1.752 10 C CB -0.889 26.494 27.740 -0.595 0.000 1.959 10 C HN 0.770 nan 8.230 nan 0.000 0.500 11 E N 1.015 121.059 120.200 -0.259 0.000 2.106 11 E HA -0.130 4.220 4.350 0.000 0.000 0.192 11 E C 2.063 178.553 176.600 -0.184 0.000 0.984 11 E CA 1.759 58.042 56.400 -0.195 0.000 0.806 11 E CB -0.530 29.075 29.700 -0.159 0.000 0.750 11 E HN 0.489 nan 8.360 nan 0.000 0.458 12 T N 0.888 115.327 114.554 -0.191 0.000 2.821 12 T HA -0.095 4.255 4.350 0.000 0.000 0.267 12 T C 1.612 176.211 174.700 -0.168 0.000 1.046 12 T CA 1.107 63.102 62.100 -0.175 0.000 1.139 12 T CB -0.288 68.460 68.868 -0.200 0.000 0.871 12 T HN 0.141 nan 8.240 nan 0.000 0.454 13 L N 1.516 122.605 121.223 -0.223 0.000 2.027 13 L HA 0.086 4.426 4.340 0.000 0.000 0.206 13 L C 2.473 179.215 176.870 -0.212 0.000 1.074 13 L CA 1.735 56.423 54.840 -0.254 0.000 0.745 13 L CB -0.589 41.278 42.059 -0.320 0.000 0.898 13 L HN 0.048 nan 8.230 nan 0.000 0.433 14 R N -0.273 120.096 120.500 -0.219 0.000 2.083 14 R HA -0.206 4.135 4.340 0.000 0.000 0.237 14 R C 2.284 178.461 176.300 -0.206 0.000 1.137 14 R CA 1.979 57.956 56.100 -0.205 0.000 0.951 14 R CB -0.170 30.021 30.300 -0.181 0.000 0.851 14 R HN 0.389 nan 8.270 nan 0.000 0.434 15 K N -0.443 119.816 120.400 -0.236 0.000 2.097 15 K HA -0.113 4.208 4.320 0.000 0.000 0.205 15 K C 1.141 177.545 176.600 -0.327 0.000 1.050 15 K CA 0.593 56.618 56.287 -0.438 0.000 0.938 15 K CB -0.244 32.008 32.500 -0.412 0.000 0.718 15 K HN 0.067 nan 8.250 nan 0.000 0.442 22 E N 1.751 122.009 120.200 0.096 0.000 2.502 22 E HA -0.007 4.343 4.350 0.000 0.000 0.194 22 E C -0.108 176.531 176.600 0.064 0.000 1.062 22 E CA 0.069 56.528 56.400 0.098 0.000 0.867 22 E CB 0.186 29.986 29.700 0.166 0.000 0.888 22 E HN 0.224 nan 8.360 nan 0.000 0.510 23 K N 1.209 121.630 120.400 0.034 0.000 3.069 23 K HA -0.202 4.118 4.320 0.000 0.000 0.267 23 K C -0.168 176.434 176.600 0.003 0.000 1.082 23 K CA 0.820 57.106 56.287 -0.000 0.000 0.782 23 K CB -1.059 31.445 32.500 0.007 0.000 1.230 23 K HN 0.171 nan 8.250 nan 0.000 0.488 27 S N 1.077 116.663 115.700 -0.191 0.000 2.368 27 S HA -0.158 4.312 4.470 0.000 0.000 0.224 27 S C 1.305 175.746 174.600 -0.265 0.000 1.029 27 S CA 1.509 59.444 58.200 -0.442 0.000 0.988 27 S CB -0.231 62.288 63.200 -1.136 0.000 0.838 27 S HN 0.384 nan 8.310 nan 0.000 0.462 28 W N 2.549 123.670 121.300 -0.298 0.000 2.335 28 W HA -0.201 4.460 4.660 0.000 0.000 0.311 28 W C 2.206 178.838 176.519 0.188 0.000 1.213 28 W CA 1.894 59.276 57.345 0.061 0.000 1.274 28 W CB -0.896 28.561 29.460 -0.003 0.000 1.148 28 W HN 0.138 nan 8.180 nan 0.000 0.498 29 T N 0.835 115.673 114.554 0.473 0.000 2.759 29 T HA -0.210 4.140 4.350 0.000 0.000 0.269 29 T C 1.348 176.174 174.700 0.210 0.000 1.042 29 T CA 1.628 63.928 62.100 0.333 0.000 1.140 29 T CB -0.344 68.708 68.868 0.307 0.000 0.864 29 T HN 0.127 nan 8.240 nan 0.000 0.455 30 E N 0.976 121.241 120.200 0.109 0.000 2.472 30 E HA 0.034 4.384 4.350 0.000 0.000 0.200 30 E C 1.866 178.496 176.600 0.050 0.000 1.046 30 E CA 0.348 56.783 56.400 0.059 0.000 0.871 30 E CB -0.249 29.458 29.700 0.012 0.000 0.806 30 E HN 0.536 nan 8.360 nan 0.000 0.533 31 L N -1.082 120.154 121.223 0.022 0.000 2.478 31 L HA -0.011 4.329 4.340 0.000 0.000 0.223 31 L C 0.485 177.208 176.870 -0.245 0.000 1.140 31 L CA 0.153 54.906 54.840 -0.146 0.000 0.842 31 L CB -0.114 41.763 42.059 -0.304 0.000 0.953 31 L HN 0.049 nan 8.230 nan 0.000 0.452 32 W N 0.085 121.266 121.300 -0.198 0.000 2.448 32 W HA 0.305 4.965 4.660 0.001 0.000 0.339 32 W C 0.274 176.736 176.519 -0.095 0.000 1.124 32 W CA -0.860 56.384 57.345 -0.168 0.000 1.262 32 W CB 0.374 29.705 29.460 -0.215 0.000 1.251 32 W HN -0.209 nan 8.180 nan 0.000 0.597 33 D N 0.874 121.378 120.400 0.174 0.000 2.339 33 D HA -0.050 4.590 4.640 0.000 0.000 0.245 33 D C 1.332 177.702 176.300 0.117 0.000 1.115 33 D CA 0.119 54.181 54.000 0.102 0.000 0.917 33 D CB 1.060 41.901 40.800 0.069 0.000 1.192 33 D HN 0.606 nan 8.370 nan 0.000 0.428 34 E N 1.755 121.998 120.200 0.071 0.000 2.130 34 E HA -0.263 4.087 4.350 0.000 0.000 0.196 34 E C 0.240 176.875 176.600 0.059 0.000 0.998 34 E CA 1.044 57.478 56.400 0.056 0.000 0.806 34 E CB 0.091 29.813 29.700 0.036 0.000 0.738 34 E HN 0.418 nan 8.360 nan 0.000 0.459 35 N N 0.158 118.895 118.700 0.063 0.000 2.321 35 N HA 0.177 4.917 4.740 0.000 0.000 0.242 35 N C -0.648 174.912 175.510 0.084 0.000 1.141 35 N CA 0.302 53.389 53.050 0.061 0.000 0.864 35 N CB 1.009 39.524 38.487 0.046 0.000 1.100 35 N HN 0.114 nan 8.380 nan 0.000 0.510 36 A N 0.392 123.288 122.820 0.126 0.000 2.448 36 A HA 0.342 4.662 4.320 0.000 0.000 0.239 36 A C 0.355 178.040 177.584 0.169 0.000 1.080 36 A CA 0.128 52.282 52.037 0.194 0.000 0.779 36 A CB 0.520 19.762 19.000 0.403 0.000 1.026 36 A HN 0.026 nan 8.150 nan 0.000 0.499 37 V N 1.747 121.783 119.914 0.203 0.000 2.495 37 V HA 0.457 4.577 4.120 0.000 0.000 0.298 37 V C -0.933 175.336 176.094 0.292 0.000 1.031 37 V CA -0.394 62.009 62.300 0.172 0.000 0.871 37 V CB 1.423 33.310 31.823 0.107 0.000 0.988 37 V HN 0.729 nan 8.190 nan 0.000 0.432 38 F N 4.090 124.034 119.950 -0.011 0.000 2.427 38 F HA 0.613 5.141 4.527 0.001 0.000 0.348 38 F C 0.079 175.619 175.800 -0.432 0.000 1.125 38 F CA -1.351 56.570 58.000 -0.131 0.000 0.989 38 F CB 1.338 40.188 39.000 -0.250 0.000 1.165 38 F HN 0.575 nan 8.300 nan 0.000 0.442 39 E N 5.325 125.296 120.200 -0.382 0.000 2.212 39 E HA 0.427 4.778 4.350 0.000 0.000 0.268 39 E C -1.577 174.407 176.600 -1.025 0.000 0.902 39 E CA -0.690 55.358 56.400 -0.587 0.000 0.779 39 E CB 2.222 31.760 29.700 -0.271 0.000 1.172 39 E HN 0.384 nan 8.360 nan 0.000 0.409 40 F N 2.141 121.875 119.950 -0.359 0.000 2.564 40 F HA 0.289 4.816 4.527 0.000 0.000 0.368 40 F C -1.979 173.496 175.800 -0.541 0.000 1.127 40 F CA -1.855 55.819 58.000 -0.543 0.000 1.170 40 F CB 1.369 40.125 39.000 -0.408 0.000 1.397 40 F HN 0.328 nan 8.300 nan 0.000 0.493 41 P HA -0.201 nan 4.420 nan 0.000 0.217 41 P C 0.626 177.850 177.300 -0.128 0.000 1.148 41 P CA 1.600 64.399 63.100 -0.501 0.000 0.828 41 P CB 0.012 31.065 31.700 -1.078 0.000 0.783 42 Y N -1.564 118.537 120.300 -0.332 0.000 2.658 42 Y HA 0.505 5.056 4.550 0.001 0.000 0.276 42 Y C 0.954 176.819 175.900 -0.058 0.000 1.167 42 Y CA -1.779 56.242 58.100 -0.133 0.000 1.230 42 Y CB -1.251 37.204 38.460 -0.009 0.000 1.144 42 Y HN -0.181 nan 8.280 nan 0.000 0.529 43 A N 3.223 126.055 122.820 0.020 0.000 2.488 43 A HA 0.358 4.679 4.320 0.000 0.000 0.249 43 A C -1.998 175.589 177.584 0.004 0.000 1.083 43 A CA -0.878 51.235 52.037 0.125 0.000 0.768 43 A CB -0.119 18.940 19.000 0.098 0.000 1.017 43 A HN 0.036 nan 8.150 nan 0.000 0.496 44 P HA 0.222 nan 4.420 nan 0.000 0.282 44 P C -0.487 176.700 177.300 -0.189 0.000 1.287 44 P CA -0.644 62.345 63.100 -0.184 0.000 0.792 44 P CB 0.561 32.085 31.700 -0.293 0.000 1.163 45 E N -0.747 119.376 120.200 -0.129 0.000 2.452 45 E HA 0.227 4.577 4.350 0.000 0.000 0.261 45 E C 1.023 177.546 176.600 -0.129 0.000 0.987 45 E CA 1.120 57.462 56.400 -0.098 0.000 0.926 45 E CB -0.428 29.233 29.700 -0.064 0.000 0.934 45 E HN 0.826 nan 8.360 nan 0.000 0.452 46 G N 2.409 111.152 108.800 -0.094 0.000 2.217 46 G HA2 -0.258 3.702 3.960 0.000 0.000 0.246 46 G HA3 -0.258 3.702 3.960 0.000 0.000 0.246 46 G C 0.235 175.073 174.900 -0.104 0.000 0.990 46 G CA 0.132 45.178 45.100 -0.090 0.000 0.627 46 G HN 0.465 nan 8.290 nan 0.000 0.522 47 S N 2.356 117.971 115.700 -0.142 0.000 2.503 47 S HA 0.702 5.172 4.470 0.000 0.000 0.301 47 S C -2.214 172.361 174.600 -0.042 0.000 1.087 47 S CA -0.811 57.319 58.200 -0.116 0.000 1.042 47 S CB 2.676 65.716 63.200 -0.266 0.000 1.043 47 S HN 0.368 nan 8.310 nan 0.000 0.489 48 P HA 0.251 nan 4.420 nan 0.000 0.271 48 P C -0.126 177.229 177.300 0.092 0.000 1.216 48 P CA -0.335 62.788 63.100 0.038 0.000 0.776 48 P CB 0.744 32.480 31.700 0.060 0.000 0.881 49 K N 1.424 121.884 120.400 0.100 0.000 2.334 49 K HA 0.111 4.431 4.320 0.000 0.000 0.195 49 K C 1.039 177.701 176.600 0.103 0.000 1.045 49 K CA 0.404 56.755 56.287 0.108 0.000 1.004 49 K CB 0.669 33.186 32.500 0.028 0.000 0.837 49 K HN 0.523 nan 8.250 nan 0.000 0.510 50 R N 0.105 120.664 120.500 0.098 0.000 2.594 50 R HA 0.412 4.752 4.340 0.000 0.000 0.265 50 R C -1.673 174.669 176.300 0.070 0.000 1.070 50 R CA -0.375 55.745 56.100 0.034 0.000 0.909 50 R CB 1.235 31.539 30.300 0.007 0.000 1.243 50 R HN -0.107 nan 8.270 nan 0.000 0.455 51 I N 2.313 122.924 120.570 0.069 0.000 2.582 51 I HA 0.372 4.542 4.170 0.000 0.000 0.292 51 I C -0.674 175.496 176.117 0.089 0.000 1.066 51 I CA -0.704 60.654 61.300 0.098 0.000 1.053 51 I CB 2.395 40.478 38.000 0.139 0.000 1.241 51 I HN 0.528 nan 8.210 nan 0.000 0.421 52 E N 3.756 124.000 120.200 0.073 0.000 2.210 52 E HA 0.642 4.992 4.350 0.000 0.000 0.266 52 E C -0.541 176.091 176.600 0.053 0.000 0.883 52 E CA -0.556 55.882 56.400 0.063 0.000 0.761 52 E CB 2.362 32.095 29.700 0.054 0.000 1.156 52 E HN 0.880 nan 8.360 nan 0.000 0.412 53 G N 2.779 111.607 108.800 0.046 0.000 2.907 53 G HA2 -0.223 3.737 3.960 0.000 0.000 0.686 53 G HA3 -0.223 3.737 3.960 0.000 0.000 0.686 53 G C 0.367 175.274 174.900 0.012 0.000 1.115 53 G CA -0.018 45.105 45.100 0.039 0.000 0.760 53 G HN 0.631 nan 8.290 nan 0.000 0.620 54 K N 1.135 121.543 120.400 0.014 0.000 2.044 54 K HA -0.041 4.279 4.320 0.000 0.000 0.210 54 K C 2.863 179.481 176.600 0.030 0.000 1.049 54 K CA 2.571 58.850 56.287 -0.012 0.000 0.927 54 K CB -0.299 32.216 32.500 0.025 0.000 0.713 54 K HN 1.195 nan 8.250 nan 0.000 0.443 55 A N 1.052 123.909 122.820 0.061 0.000 1.883 55 A HA -0.136 4.184 4.320 0.000 0.000 0.217 55 A C 2.387 180.066 177.584 0.159 0.000 1.186 55 A CA 2.103 54.210 52.037 0.117 0.000 0.624 55 A CB -0.999 18.052 19.000 0.086 0.000 0.822 55 A HN 0.535 nan 8.150 nan 0.000 0.444 56 A N -0.251 122.635 122.820 0.111 0.000 1.933 56 A HA -0.082 4.238 4.320 0.000 0.000 0.218 56 A C 2.111 179.794 177.584 0.164 0.000 1.175 56 A CA 1.534 53.646 52.037 0.125 0.000 0.628 56 A CB -0.629 18.431 19.000 0.101 0.000 0.814 56 A HN 0.516 nan 8.150 nan 0.000 0.444 57 I N -1.970 118.663 120.570 0.104 0.000 2.286 57 I HA -0.256 3.914 4.170 0.000 0.000 0.248 57 I C 2.451 178.711 176.117 0.238 0.000 1.115 57 I CA 1.628 62.993 61.300 0.109 0.000 1.392 57 I CB -0.370 37.408 38.000 -0.370 0.000 1.065 57 I HN 0.548 nan 8.210 nan 0.000 0.418 58 Y N 1.943 122.294 120.300 0.084 0.000 2.163 58 Y HA -0.281 4.270 4.550 0.001 0.000 0.288 58 Y C 2.195 178.161 175.900 0.111 0.000 1.136 58 Y CA 1.612 59.779 58.100 0.113 0.000 1.147 58 Y CB -0.408 38.091 38.460 0.065 0.000 0.987 58 Y HN 0.172 nan 8.280 nan 0.000 0.509 59 D N -0.854 119.550 120.400 0.007 0.000 2.149 59 D HA -0.247 4.393 4.640 0.000 0.000 0.198 59 D C 1.927 178.194 176.300 -0.055 0.000 0.990 59 D CA 1.695 55.649 54.000 -0.075 0.000 0.839 59 D CB -0.642 40.193 40.800 0.058 0.000 0.948 59 D HN 0.529 nan 8.370 nan 0.000 0.460 60 Y N 0.659 120.949 120.300 -0.018 0.000 2.163 60 Y HA -0.136 4.413 4.550 -0.000 0.000 0.288 60 Y C 2.128 178.025 175.900 -0.004 0.000 1.136 60 Y CA 1.065 59.182 58.100 0.027 0.000 1.147 60 Y CB -0.164 38.391 38.460 0.159 0.000 0.987 60 Y HN -0.143 nan 8.280 nan 0.000 0.509 61 I N 1.068 121.637 120.570 -0.001 0.000 3.030 61 I HA -0.095 4.076 4.170 0.000 0.000 0.270 61 I C 2.314 178.261 176.117 -0.284 0.000 1.211 61 I CA 0.850 62.044 61.300 -0.177 0.000 1.479 61 I CB -0.512 37.346 38.000 -0.236 0.000 1.105 61 I HN 0.314 nan 8.210 nan 0.000 0.447 62 K N -0.292 119.873 120.400 -0.393 0.000 2.127 62 K HA -0.211 4.110 4.320 0.000 0.000 0.208 62 K C 0.761 177.218 176.600 -0.238 0.000 1.047 62 K CA 2.093 58.125 56.287 -0.425 0.000 0.927 62 K CB -0.400 31.673 32.500 -0.711 0.000 0.716 62 K HN 0.214 nan 8.250 nan 0.000 0.450 63 D N -0.586 119.681 120.400 -0.221 0.000 2.340 63 D HA -0.002 4.638 4.640 0.000 0.000 0.217 63 D C 1.023 177.229 176.300 -0.156 0.000 1.081 63 D CA -0.097 53.803 54.000 -0.167 0.000 0.842 63 D CB -0.034 40.666 40.800 -0.166 0.000 0.934 63 D HN 0.270 nan 8.370 nan 0.000 0.511 64 Y N 2.267 122.395 120.300 -0.286 0.000 2.081 64 Y HA -0.164 4.387 4.550 0.000 0.000 0.280 64 Y C -0.827 174.946 175.900 -0.212 0.000 1.163 64 Y CA 1.844 59.781 58.100 -0.273 0.000 1.135 64 Y CB -0.943 37.337 38.460 -0.300 0.000 0.970 64 Y HN 0.022 nan 8.280 nan 0.000 0.498 65 P HA -0.151 nan 4.420 nan 0.000 0.219 65 P C 0.753 177.990 177.300 -0.104 0.000 1.146 65 P CA 2.081 65.164 63.100 -0.029 0.000 0.808 65 P CB -0.061 31.633 31.700 -0.010 0.000 0.779 66 K N -0.876 119.453 120.400 -0.118 0.000 2.432 66 K HA -0.037 4.283 4.320 0.000 0.000 0.196 66 K C 1.840 178.350 176.600 -0.151 0.000 1.038 66 K CA 0.883 57.103 56.287 -0.112 0.000 0.986 66 K CB 0.018 32.460 32.500 -0.097 0.000 0.782 66 K HN 0.320 nan 8.250 nan 0.000 0.485 67 Q N -0.469 119.192 119.800 -0.232 0.000 2.511 67 Q HA 0.249 4.589 4.340 0.000 0.000 0.236 67 Q C 0.193 175.947 176.000 -0.411 0.000 0.893 67 Q CA 0.273 55.920 55.803 -0.261 0.000 0.947 67 Q CB 1.071 29.690 28.738 -0.197 0.000 1.110 67 Q HN 0.124 nan 8.270 nan 0.000 0.591 68 I N 1.217 121.460 120.570 -0.545 0.000 2.465 68 I HA 0.222 4.392 4.170 0.000 0.000 0.291 68 I C -0.710 175.172 176.117 -0.391 0.000 1.014 68 I CA -0.821 60.114 61.300 -0.609 0.000 1.093 68 I CB 1.858 39.310 38.000 -0.913 0.000 1.267 68 I HN 0.174 nan 8.210 nan 0.000 0.431 69 H N 7.671 126.438 119.070 -0.506 0.000 2.556 69 H HA 0.438 4.995 4.556 0.000 0.000 0.310 69 H C -1.426 173.741 175.328 -0.268 0.000 1.057 69 H CA -0.574 55.230 56.048 -0.408 0.000 1.264 69 H CB 1.131 30.506 29.762 -0.646 0.000 1.404 69 H HN 0.490 nan 8.280 nan 0.000 0.462 70 L N 4.478 125.359 121.223 -0.569 0.000 2.276 70 L HA 0.089 4.429 4.340 0.000 0.000 0.286 70 L C 1.425 177.968 176.870 -0.546 0.000 1.061 70 L CA -0.287 54.316 54.840 -0.395 0.000 0.807 70 L CB 1.669 43.547 42.059 -0.303 0.000 1.177 70 L HN 0.550 nan 8.230 nan 0.000 0.429 71 S N 1.289 116.842 115.700 -0.246 0.000 2.468 71 S HA 0.122 4.593 4.470 0.000 0.000 0.226 71 S C 0.548 175.102 174.600 -0.077 0.000 1.051 71 S CA 0.549 58.712 58.200 -0.062 0.000 0.943 71 S CB 0.302 63.584 63.200 0.136 0.000 0.810 71 S HN 0.817 nan 8.310 nan 0.000 0.509 72 S N -0.875 114.740 115.700 -0.143 0.000 2.611 72 S HA 0.719 5.189 4.470 0.000 0.000 0.268 72 S C -1.593 172.916 174.600 -0.151 0.000 1.156 72 S CA -0.864 57.286 58.200 -0.084 0.000 0.817 72 S CB 0.804 64.023 63.200 0.033 0.000 1.122 72 S HN 0.134 nan 8.310 nan 0.000 0.466 73 F N 1.126 121.151 119.950 0.126 0.000 2.576 73 F HA 0.681 5.208 4.527 0.000 0.000 0.313 73 F C 0.938 176.825 175.800 0.145 0.000 1.078 73 F CA -0.234 57.871 58.000 0.175 0.000 0.921 73 F CB 2.384 41.459 39.000 0.124 0.000 1.232 73 F HN 0.925 nan 8.300 nan 0.000 0.459 74 T N -0.354 114.452 114.554 0.419 0.000 2.816 74 T HA 0.694 5.044 4.350 0.000 0.000 0.282 74 T C 0.108 174.937 174.700 0.216 0.000 0.993 74 T CA -0.731 61.528 62.100 0.265 0.000 0.994 74 T CB 1.078 70.098 68.868 0.253 0.000 1.025 74 T HN 0.805 nan 8.240 nan 0.000 0.529 75 A N 2.739 125.641 122.820 0.136 0.000 2.440 75 A HA 0.536 4.856 4.320 0.000 0.000 0.251 75 A C -1.683 175.956 177.584 0.092 0.000 1.089 75 A CA -1.389 50.692 52.037 0.073 0.000 0.779 75 A CB -0.680 18.348 19.000 0.047 0.000 1.022 75 A HN 0.815 nan 8.150 nan 0.000 0.492 76 P HA 0.266 nan 4.420 nan 0.000 0.277 76 P C -0.537 176.790 177.300 0.044 0.000 1.240 76 P CA -0.043 63.115 63.100 0.096 0.000 0.798 76 P CB 0.897 32.580 31.700 -0.027 0.000 0.979 77 T N 1.231 115.819 114.554 0.058 0.000 2.771 77 T HA 0.438 4.789 4.350 0.000 0.000 0.281 77 T C 0.085 174.678 174.700 -0.178 0.000 0.982 77 T CA -0.431 61.621 62.100 -0.081 0.000 0.978 77 T CB 0.795 69.622 68.868 -0.069 0.000 0.930 77 T HN 0.362 nan 8.240 nan 0.000 0.447 78 V N 1.544 121.295 119.914 -0.273 0.000 2.864 78 V HA 0.796 4.916 4.120 0.000 0.000 0.314 78 V C -1.749 174.085 176.094 -0.434 0.000 1.073 78 V CA -1.161 61.012 62.300 -0.213 0.000 0.956 78 V CB 1.411 33.246 31.823 0.019 0.000 1.023 78 V HN 0.788 nan 8.190 nan 0.000 0.435 79 Y N 1.706 122.053 120.300 0.079 0.000 2.350 79 Y HA 0.672 5.223 4.550 0.001 0.000 0.338 79 Y C 0.261 176.160 175.900 -0.002 0.000 0.961 79 Y CA -0.699 57.407 58.100 0.010 0.000 1.100 79 Y CB 1.903 40.355 38.460 -0.013 0.000 1.179 79 Y HN 0.776 nan 8.280 nan 0.000 0.454 80 R N 2.127 122.598 120.500 -0.047 0.000 2.207 80 R HA 0.399 4.740 4.340 0.000 0.000 0.334 80 R C -0.241 175.989 176.300 -0.116 0.000 1.013 80 R CA -0.344 55.622 56.100 -0.222 0.000 0.858 80 R CB 0.928 30.674 30.300 -0.924 0.000 1.094 80 R HN 0.724 nan 8.270 nan 0.000 0.457 81 S N 3.414 119.089 115.700 -0.041 0.000 2.516 81 S HA 0.107 4.577 4.470 0.000 0.000 0.282 81 S C 1.297 175.861 174.600 -0.061 0.000 1.286 81 S CA 0.134 58.312 58.200 -0.037 0.000 1.066 81 S CB 1.114 64.303 63.200 -0.018 0.000 0.884 81 S HN 0.747 nan 8.310 nan 0.000 0.491 82 A N 4.428 127.212 122.820 -0.060 0.000 1.930 82 A HA -0.012 4.308 4.320 0.000 0.000 0.217 82 A C 1.563 179.121 177.584 -0.044 0.000 1.175 82 A CA 1.472 53.473 52.037 -0.061 0.000 0.627 82 A CB -0.330 18.638 19.000 -0.053 0.000 0.815 82 A HN 0.852 nan 8.150 nan 0.000 0.443 83 D N -0.884 119.495 120.400 -0.035 0.000 2.360 83 D HA 0.123 4.763 4.640 0.000 0.000 0.210 83 D C 0.519 176.806 176.300 -0.022 0.000 1.047 83 D CA 0.986 54.970 54.000 -0.027 0.000 0.854 83 D CB 0.367 41.152 40.800 -0.024 0.000 0.936 83 D HN 0.498 nan 8.370 nan 0.000 0.514 84 S N -0.831 114.857 115.700 -0.021 0.000 2.607 84 S HA 0.358 4.829 4.470 0.000 0.000 0.273 84 S C -0.691 173.903 174.600 -0.011 0.000 1.148 84 S CA -1.017 57.174 58.200 -0.016 0.000 0.833 84 S CB 1.124 64.314 63.200 -0.017 0.000 1.130 84 S HN -0.140 nan 8.310 nan 0.000 0.470 85 N N 0.981 119.676 118.700 -0.009 0.000 3.178 85 N HA 0.303 5.044 4.740 0.000 0.000 0.300 85 N C -1.053 174.450 175.510 -0.011 0.000 1.242 85 N CA 0.023 53.072 53.050 -0.002 0.000 1.192 85 N CB 0.323 38.804 38.487 -0.010 0.000 1.463 85 N HN 0.508 nan 8.380 nan 0.000 0.539 86 T N -0.060 114.493 114.554 -0.001 0.000 2.893 86 T HA 0.443 4.793 4.350 0.000 0.000 0.293 86 T C -0.381 174.333 174.700 0.024 0.000 1.027 86 T CA -0.539 61.552 62.100 -0.015 0.000 0.988 86 T CB 2.250 71.103 68.868 -0.025 0.000 1.043 86 T HN -0.203 nan 8.240 nan 0.000 0.461 87 V N 3.282 123.198 119.914 0.003 0.000 2.656 87 V HA 0.595 4.716 4.120 0.000 0.000 0.307 87 V C -0.925 175.179 176.094 0.017 0.000 1.051 87 V CA -0.868 61.472 62.300 0.067 0.000 0.893 87 V CB 1.834 33.690 31.823 0.055 0.000 0.999 87 V HN 0.747 nan 8.190 nan 0.000 0.426 88 I N 3.563 124.200 120.570 0.112 0.000 2.378 88 I HA 0.789 4.959 4.170 0.000 0.000 0.291 88 I C 0.245 176.500 176.117 0.230 0.000 0.992 88 I CA -0.129 61.248 61.300 0.128 0.000 1.154 88 I CB 1.814 39.890 38.000 0.127 0.000 1.315 88 I HN 0.731 nan 8.210 nan 0.000 0.448 89 A N 5.262 128.184 122.820 0.170 0.000 2.371 89 A HA 0.831 5.151 4.320 0.000 0.000 0.311 89 A C -0.812 176.951 177.584 0.298 0.000 1.068 89 A CA -0.587 51.591 52.037 0.236 0.000 0.744 89 A CB 1.088 20.209 19.000 0.203 0.000 1.239 89 A HN 0.669 nan 8.150 nan 0.000 0.435 90 E N 0.800 121.190 120.200 0.315 0.000 2.176 90 E HA 0.663 5.013 4.350 0.000 0.000 0.267 90 E C -1.432 175.378 176.600 0.349 0.000 0.893 90 E CA -0.317 56.219 56.400 0.227 0.000 0.761 90 E CB 1.882 31.712 29.700 0.217 0.000 1.133 90 E HN 0.603 nan 8.360 nan 0.000 0.409 91 F N -0.595 119.496 119.950 0.234 0.000 2.741 91 F HA 0.477 5.004 4.527 0.001 0.000 0.311 91 F C -1.220 174.826 175.800 0.410 0.000 1.149 91 F CA -1.068 57.086 58.000 0.255 0.000 0.930 91 F CB 1.196 40.296 39.000 0.166 0.000 1.312 91 F HN 0.188 nan 8.300 nan 0.000 0.450 92 Q N 1.033 121.177 119.800 0.573 0.000 2.433 92 Q HA 0.717 5.057 4.340 0.000 0.000 0.279 92 Q C -1.202 175.174 176.000 0.626 0.000 1.105 92 Q CA -1.077 55.008 55.803 0.470 0.000 0.815 92 Q CB 2.961 31.844 28.738 0.241 0.000 1.403 92 Q HN 1.021 nan 8.270 nan 0.000 0.435 93 C N -1.494 118.093 119.300 0.478 0.000 2.719 93 C HA 0.817 5.277 4.460 0.000 0.000 0.327 93 C C -0.954 174.094 174.990 0.098 0.000 1.238 93 C CA -0.568 58.620 59.018 0.284 0.000 1.727 93 C CB 1.973 29.878 27.740 0.276 0.000 2.256 93 C HN 0.855 nan 8.230 nan 0.000 0.489 94 D N -0.661 119.753 120.400 0.023 0.000 2.738 94 D HA 0.768 5.409 4.640 0.000 0.000 0.237 94 D C 0.114 176.445 176.300 0.051 0.000 1.123 94 D CA 0.881 54.907 54.000 0.043 0.000 0.856 94 D CB 2.196 43.028 40.800 0.055 0.000 1.552 94 D HN 1.417 nan 8.370 nan 0.000 0.480 95 G N 1.202 110.074 108.800 0.120 0.000 2.399 95 G HA2 0.464 4.425 3.960 0.000 0.000 0.256 95 G HA3 0.464 4.425 3.960 0.000 0.000 0.256 95 G C -1.659 173.377 174.900 0.228 0.000 1.236 95 G CA -0.243 44.956 45.100 0.165 0.000 0.914 95 G HN 0.863 nan 8.290 nan 0.000 0.482 96 H N -2.720 116.428 119.070 0.129 0.000 3.014 96 H HA 0.712 5.269 4.556 0.000 0.000 0.337 96 H C -1.331 173.920 175.328 -0.129 0.000 1.320 96 H CA -1.015 55.045 56.048 0.021 0.000 1.128 96 H CB 1.271 31.021 29.762 -0.019 0.000 1.862 96 H HN 0.550 nan 8.280 nan 0.000 0.536 97 V N 2.798 122.603 119.914 -0.182 0.000 2.498 97 V HA 0.081 4.202 4.120 0.000 0.000 0.279 97 V C 1.490 177.450 176.094 -0.222 0.000 1.048 97 V CA -0.255 61.748 62.300 -0.494 0.000 0.967 97 V CB 0.721 32.032 31.823 -0.853 0.000 0.988 97 V HN 0.805 nan 8.190 nan 0.000 0.473 98 I N 2.488 122.899 120.570 -0.265 0.000 2.202 98 I HA -0.168 4.002 4.170 0.000 0.000 0.242 98 I C 2.368 178.419 176.117 -0.111 0.000 1.091 98 I CA 1.438 62.681 61.300 -0.094 0.000 1.368 98 I CB -0.091 37.840 38.000 -0.115 0.000 1.058 98 I HN 0.835 nan 8.210 nan 0.000 0.410 99 E N 0.676 120.768 120.200 -0.180 0.000 2.106 99 E HA -0.230 4.120 4.350 0.000 0.000 0.192 99 E C 2.027 178.554 176.600 -0.121 0.000 0.984 99 E CA 1.985 58.308 56.400 -0.129 0.000 0.806 99 E CB 0.122 29.755 29.700 -0.111 0.000 0.750 99 E HN 0.566 nan 8.360 nan 0.000 0.458 100 T N -4.211 110.240 114.554 -0.171 0.000 3.037 100 T HA 0.261 4.611 4.350 0.000 0.000 0.251 100 T C 1.536 176.173 174.700 -0.105 0.000 1.079 100 T CA 0.655 62.677 62.100 -0.129 0.000 1.067 100 T CB 0.602 69.381 68.868 -0.149 0.000 0.948 100 T HN 0.306 nan 8.240 nan 0.000 0.496 101 G N 1.568 110.310 108.800 -0.097 0.000 2.184 101 G HA2 -0.235 3.726 3.960 0.000 0.000 0.264 101 G HA3 -0.235 3.726 3.960 0.000 0.000 0.264 101 G C 0.010 174.864 174.900 -0.077 0.000 0.975 101 G CA 0.390 45.432 45.100 -0.096 0.000 0.642 101 G HN 0.654 nan 8.290 nan 0.000 0.536 102 L N 1.204 122.390 121.223 -0.062 0.000 2.417 102 L HA 0.366 4.706 4.340 0.000 0.000 0.268 102 L C -1.582 175.308 176.870 0.033 0.000 1.158 102 L CA -2.015 52.807 54.840 -0.029 0.000 0.819 102 L CB 0.509 42.544 42.059 -0.041 0.000 1.112 102 L HN -0.102 nan 8.230 nan 0.000 0.458 103 P HA -0.083 nan 4.420 nan 0.000 0.267 103 P C -1.384 176.002 177.300 0.143 0.000 1.200 103 P CA 0.304 63.463 63.100 0.099 0.000 0.772 103 P CB 0.193 31.925 31.700 0.054 0.000 0.855 104 Y N 2.995 123.297 120.300 0.004 0.000 2.594 104 Y HA 0.367 4.917 4.550 -0.000 0.000 0.338 104 Y C -0.318 175.590 175.900 0.014 0.000 1.019 104 Y CA -0.633 57.454 58.100 -0.022 0.000 1.306 104 Y CB 0.764 39.182 38.460 -0.070 0.000 1.094 104 Y HN 0.200 nan 8.280 nan 0.000 0.534 105 R N 4.360 124.696 120.500 -0.272 0.000 2.335 105 R HA 0.250 4.590 4.340 0.000 0.000 0.302 105 R C -0.790 175.299 176.300 -0.352 0.000 1.147 105 R CA -0.763 55.206 56.100 -0.219 0.000 1.111 105 R CB 1.160 31.415 30.300 -0.076 0.000 1.122 105 R HN 0.475 nan 8.270 nan 0.000 0.557 106 Q N 0.923 120.417 119.800 -0.509 0.000 2.214 106 Q HA 0.347 4.687 4.340 0.000 0.000 0.251 106 Q C -0.857 174.926 176.000 -0.361 0.000 0.936 106 Q CA -0.155 55.309 55.803 -0.566 0.000 0.894 106 Q CB 1.772 29.974 28.738 -0.894 0.000 1.252 106 Q HN 0.342 nan 8.270 nan 0.000 0.448 107 S N 2.714 118.201 115.700 -0.355 0.000 2.498 107 S HA 0.549 5.019 4.470 0.000 0.000 0.317 107 S C -1.424 173.013 174.600 -0.272 0.000 1.090 107 S CA -0.435 57.651 58.200 -0.190 0.000 1.089 107 S CB 0.290 63.458 63.200 -0.054 0.000 0.997 107 S HN 0.479 nan 8.310 nan 0.000 0.470 108 Y N 1.905 122.137 120.300 -0.114 0.000 2.446 108 Y HA 0.705 5.255 4.550 0.000 0.000 0.338 108 Y C 0.024 175.766 175.900 -0.264 0.000 1.055 108 Y CA -1.064 56.911 58.100 -0.208 0.000 1.101 108 Y CB 1.251 39.317 38.460 -0.657 0.000 1.221 108 Y HN 0.572 nan 8.280 nan 0.000 0.460 109 I N 1.697 122.317 120.570 0.083 0.000 2.534 109 I HA 0.501 4.671 4.170 0.000 0.000 0.286 109 I C -1.396 174.811 176.117 0.149 0.000 1.094 109 I CA -0.064 61.262 61.300 0.044 0.000 1.055 109 I CB 0.962 38.933 38.000 -0.048 0.000 1.225 109 I HN 0.577 nan 8.210 nan 0.000 0.435 110 S N 5.853 121.624 115.700 0.119 0.000 2.503 110 S HA 0.639 5.110 4.470 0.000 0.000 0.301 110 S C -0.787 173.754 174.600 -0.098 0.000 1.087 110 S CA -0.627 57.597 58.200 0.041 0.000 1.042 110 S CB 2.171 65.345 63.200 -0.043 0.000 1.043 110 S HN 0.395 nan 8.310 nan 0.000 0.489 111 V N 3.961 123.779 119.914 -0.159 0.000 2.350 111 V HA 0.458 4.578 4.120 0.000 0.000 0.285 111 V C -0.669 175.238 176.094 -0.313 0.000 1.014 111 V CA -0.425 61.786 62.300 -0.148 0.000 0.831 111 V CB 0.605 32.410 31.823 -0.031 0.000 1.000 111 V HN 0.764 nan 8.190 nan 0.000 0.433 112 I N 4.064 124.429 120.570 -0.342 0.000 2.389 112 I HA 0.484 4.654 4.170 0.000 0.000 0.288 112 I C 0.046 176.032 176.117 -0.218 0.000 0.999 112 I CA -0.358 60.698 61.300 -0.407 0.000 1.129 112 I CB 1.788 39.458 38.000 -0.551 0.000 1.288 112 I HN 0.574 nan 8.210 nan 0.000 0.444 113 E N 5.478 125.578 120.200 -0.167 0.000 2.175 113 E HA 0.544 4.894 4.350 0.000 0.000 0.278 113 E C -0.913 175.618 176.600 -0.116 0.000 0.969 113 E CA -0.393 55.946 56.400 -0.103 0.000 0.796 113 E CB 1.553 31.217 29.700 -0.059 0.000 1.104 113 E HN 0.723 nan 8.360 nan 0.000 0.395 114 T N 1.590 116.085 114.554 -0.098 0.000 2.896 114 T HA 0.576 4.927 4.350 0.000 0.000 0.297 114 T C -0.677 173.983 174.700 -0.066 0.000 1.108 114 T CA -1.062 60.976 62.100 -0.104 0.000 1.004 114 T CB 1.721 70.509 68.868 -0.134 0.000 1.159 114 T HN 0.459 nan 8.240 nan 0.000 0.499 115 R N 0.893 121.356 120.500 -0.062 0.000 2.510 115 R HA 0.441 4.781 4.340 0.000 0.000 0.294 115 R C -1.129 175.143 176.300 -0.045 0.000 1.056 115 R CA -0.142 55.933 56.100 -0.042 0.000 0.918 115 R CB 0.851 31.134 30.300 -0.028 0.000 1.187 115 R HN 0.986 nan 8.270 nan 0.000 0.437 116 D N 3.002 123.376 120.400 -0.042 0.000 2.870 116 D HA -0.167 4.473 4.640 0.000 0.000 0.228 116 D C 0.736 177.001 176.300 -0.059 0.000 1.147 116 D CA 2.342 56.317 54.000 -0.042 0.000 0.757 116 D CB -0.979 39.801 40.800 -0.032 0.000 1.091 116 D HN 1.039 nan 8.370 nan 0.000 0.429 117 G N -0.858 107.895 108.800 -0.078 0.000 2.284 117 G HA2 -0.385 3.575 3.960 0.000 0.000 0.247 117 G HA3 -0.385 3.575 3.960 0.000 0.000 0.247 117 G C 0.493 175.314 174.900 -0.131 0.000 1.012 117 G CA 0.356 45.391 45.100 -0.107 0.000 0.618 117 G HN 0.613 nan 8.290 nan 0.000 0.521 118 R N 0.459 120.894 120.500 -0.109 0.000 2.438 118 R HA 0.480 4.820 4.340 0.000 0.000 0.287 118 R C 0.641 176.842 176.300 -0.166 0.000 1.077 118 R CA -0.382 55.642 56.100 -0.126 0.000 1.034 118 R CB 0.685 30.944 30.300 -0.068 0.000 0.993 118 R HN 0.357 nan 8.270 nan 0.000 0.459 119 I N 3.874 124.277 120.570 -0.279 0.000 2.517 119 I HA -0.086 4.085 4.170 0.000 0.000 0.285 119 I C 1.610 177.651 176.117 -0.126 0.000 1.106 119 I CA 0.024 61.114 61.300 -0.350 0.000 1.402 119 I CB 0.838 38.308 38.000 -0.885 0.000 1.399 119 I HN 0.573 nan 8.210 nan 0.000 0.535 120 V N 3.015 122.890 119.914 -0.064 0.000 3.379 120 V HA 0.328 4.448 4.120 0.000 0.000 0.249 120 V C 0.747 176.892 176.094 0.086 0.000 1.184 120 V CA 0.147 62.465 62.300 0.030 0.000 1.106 120 V CB 0.013 31.840 31.823 0.007 0.000 0.826 120 V HN 0.839 nan 8.190 nan 0.000 0.465 121 R N -0.682 119.850 120.500 0.054 0.000 2.535 121 R HA 0.480 4.821 4.340 0.000 0.000 0.274 121 R C -2.479 173.881 176.300 0.100 0.000 1.090 121 R CA -0.621 55.547 56.100 0.113 0.000 0.930 121 R CB 2.321 32.653 30.300 0.054 0.000 1.223 121 R HN 0.391 nan 8.270 nan 0.000 0.441 122 Y N 3.978 124.337 120.300 0.098 0.000 2.322 122 Y HA 0.450 5.000 4.550 0.000 0.000 0.324 122 Y C -0.920 175.052 175.900 0.120 0.000 1.027 122 Y CA -0.893 57.254 58.100 0.079 0.000 1.179 122 Y CB 1.389 39.907 38.460 0.096 0.000 1.136 122 Y HN 0.392 nan 8.280 nan 0.000 0.449 123 R N 4.071 124.644 120.500 0.121 0.000 2.215 123 R HA 0.150 4.490 4.340 0.000 0.000 0.336 123 R C -1.397 174.945 176.300 0.070 0.000 0.996 123 R CA -0.659 55.431 56.100 -0.017 0.000 0.847 123 R CB 1.061 31.292 30.300 -0.115 0.000 1.127 123 R HN 0.653 nan 8.270 nan 0.000 0.465 124 D N 3.244 123.660 120.400 0.027 0.000 2.485 124 D HA 0.110 4.750 4.640 0.000 0.000 0.221 124 D C -0.878 175.283 176.300 -0.232 0.000 1.112 124 D CA -0.436 53.693 54.000 0.215 0.000 0.911 124 D CB 0.120 41.181 40.800 0.434 0.000 1.019 124 D HN 0.296 nan 8.370 nan 0.000 0.516 125 Y N 3.354 123.559 120.300 -0.158 0.000 2.336 125 Y HA 0.396 4.946 4.550 0.000 0.000 0.335 125 Y C 0.302 176.188 175.900 -0.024 0.000 1.046 125 Y CA -0.350 57.525 58.100 -0.375 0.000 1.198 125 Y CB 0.700 38.935 38.460 -0.375 0.000 1.182 125 Y HN 0.238 nan 8.280 nan 0.000 0.502 126 W N 1.541 123.036 121.300 0.326 0.000 3.062 126 W HA 0.312 4.971 4.660 -0.001 0.000 0.336 126 W C -1.144 175.559 176.519 0.307 0.000 1.224 126 W CA -1.095 56.385 57.345 0.225 0.000 1.159 126 W CB 1.282 30.885 29.460 0.238 0.000 1.454 126 W HN 0.310 nan 8.180 nan 0.000 0.569 127 N N 3.764 122.772 118.700 0.513 0.000 2.401 127 N HA 0.133 4.873 4.740 0.000 0.000 0.255 127 N C -1.024 174.776 175.510 0.483 0.000 1.110 127 N CA -2.039 51.262 53.050 0.418 0.000 0.949 127 N CB 1.253 39.856 38.487 0.193 0.000 1.110 127 N HN 0.079 nan 8.380 nan 0.000 0.490 128 P HA -0.139 nan 4.420 nan 0.000 0.220 128 P C 1.558 179.090 177.300 0.388 0.000 1.148 128 P CA 0.667 64.139 63.100 0.621 0.000 0.803 128 P CB 0.583 32.646 31.700 0.605 0.000 0.782 129 L N -0.482 120.893 121.223 0.254 0.000 2.156 129 L HA -0.069 4.271 4.340 0.000 0.000 0.208 129 L C 2.342 179.302 176.870 0.150 0.000 1.095 129 L CA 0.933 55.877 54.840 0.173 0.000 0.770 129 L CB -0.363 41.764 42.059 0.113 0.000 0.914 129 L HN -0.208 nan 8.230 nan 0.000 0.439 130 V N -0.664 119.334 119.914 0.140 0.000 2.358 130 V HA -0.233 3.887 4.120 0.000 0.000 0.246 130 V C 2.440 178.638 176.094 0.173 0.000 1.047 130 V CA 1.562 63.917 62.300 0.092 0.000 1.035 130 V CB 0.042 31.856 31.823 -0.016 0.000 0.658 130 V HN 0.297 nan 8.190 nan 0.000 0.452 131 V N -0.053 119.972 119.914 0.186 0.000 2.295 131 V HA -0.298 3.823 4.120 0.000 0.000 0.246 131 V C 2.377 178.540 176.094 0.115 0.000 1.049 131 V CA 2.413 64.766 62.300 0.087 0.000 1.024 131 V CB -0.702 30.824 31.823 -0.495 0.000 0.648 131 V HN 0.530 nan 8.190 nan 0.000 0.447 132 K N 0.081 120.582 120.400 0.168 0.000 2.032 132 K HA -0.275 4.045 4.320 0.000 0.000 0.209 132 K C 2.247 178.953 176.600 0.177 0.000 1.048 132 K CA 2.183 58.597 56.287 0.212 0.000 0.927 132 K CB -0.172 32.465 32.500 0.229 0.000 0.712 132 K HN 0.542 nan 8.250 nan 0.000 0.441 133 E N -0.527 119.759 120.200 0.144 0.000 2.051 133 E HA -0.171 4.180 4.350 0.000 0.000 0.192 133 E C 1.749 178.403 176.600 0.090 0.000 0.991 133 E CA 1.090 57.552 56.400 0.104 0.000 0.799 133 E CB -0.110 29.639 29.700 0.082 0.000 0.748 133 E HN 0.452 nan 8.360 nan 0.000 0.449 134 A N -0.238 122.648 122.820 0.110 0.000 2.015 134 A HA -0.108 4.212 4.320 0.000 0.000 0.219 134 A C 1.500 179.005 177.584 -0.130 0.000 1.163 134 A CA 0.803 52.854 52.037 0.023 0.000 0.646 134 A CB -0.437 18.634 19.000 0.118 0.000 0.806 134 A HN 0.312 nan 8.150 nan 0.000 0.448 135 F N -0.284 119.618 119.950 -0.081 0.000 2.692 135 F HA 0.333 4.860 4.527 0.001 0.000 0.303 135 F C 1.712 177.484 175.800 -0.046 0.000 1.114 135 F CA 0.547 58.485 58.000 -0.104 0.000 1.361 135 F CB 0.052 38.957 39.000 -0.158 0.000 1.063 135 F HN 0.334 nan 8.300 nan 0.000 0.550 136 G N 0.486 109.339 108.800 0.088 0.000 2.225 136 G HA2 -0.103 3.858 3.960 0.000 0.000 0.267 136 G HA3 -0.103 3.858 3.960 0.000 0.000 0.267 136 G C 1.211 176.162 174.900 0.086 0.000 1.024 136 G CA 0.212 45.350 45.100 0.063 0.000 0.784 136 G HN 1.120 nan 8.290 nan 0.000 0.507 137 G N -2.200 106.671 108.800 0.119 0.000 2.238 137 G HA2 0.040 4.000 3.960 0.000 0.000 0.217 137 G HA3 0.040 4.000 3.960 0.000 0.000 0.217 137 G C 0.874 175.847 174.900 0.122 0.000 0.996 137 G CA 1.390 46.553 45.100 0.106 0.000 0.632 137 G HN 1.983 nan 8.290 nan 0.000 0.503 138 S N -1.090 114.700 115.700 0.151 0.000 2.495 138 S HA 0.896 5.366 4.470 0.000 0.000 0.273 138 S C -0.333 174.323 174.600 0.094 0.000 1.156 138 S CA 0.327 58.601 58.200 0.122 0.000 1.032 138 S CB 1.089 64.370 63.200 0.135 0.000 1.160 138 S HN 1.046 nan 8.310 nan 0.000 0.489 139 F N -0.727 118.999 119.950 -0.373 0.000 2.686 139 F HA 0.503 5.031 4.527 0.002 0.000 0.311 139 F C -1.189 173.787 175.800 -1.372 0.000 1.128 139 F CA -1.082 56.453 58.000 -0.774 0.000 0.946 139 F CB 1.100 39.866 39.000 -0.389 0.000 1.336 139 F HN 0.547 nan 8.300 nan 0.000 0.457 140 L N 3.870 123.951 121.223 -1.903 0.000 2.540 140 L HA 0.179 4.519 4.340 0.000 0.000 0.276 140 L C -0.349 176.243 176.870 -0.462 0.000 1.212 140 L CA 0.588 54.657 54.840 -1.286 0.000 0.893 140 L CB 0.108 41.592 42.059 -0.958 0.000 1.138 140 L HN 0.497 nan 8.230 nan 0.000 0.491 141 Q N 0.000 119.589 119.800 -0.352 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.682 55.803 -0.201 0.000 1.022 141 Q CB 0.000 28.655 28.738 -0.138 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481