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 1vlk_1_A DATA FIRST_RESID 12 DATA SEQUENCE cDNFPXXXXQ MLRDLRDAFS RVKTFFQTKD EVDNLLLKES LLEDFKGYLG DATA SEQUENCE cQALSEMIQF YLEEVMPQAE NQDPEAKDHV NSLGENLKTL RLRLRRcHRF DATA SEQUENCE LPcENKSKAV EQIKNAFNKL QEKGIYKAMS EFDIFINYIE AYMTIK 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 12 c HA 0.000 nan 4.570 nan 0.000 0.325 12 c C 0.000 174.190 174.090 0.166 0.000 1.270 12 c CA 0.000 56.390 56.329 0.102 0.000 1.963 12 c CB 0.000 42.663 42.510 0.254 0.000 2.134 13 D N -0.874 119.560 120.400 0.056 0.000 9.795 13 D HA 0.235 4.875 4.640 -0.000 0.000 0.341 13 D C 0.760 177.064 176.300 0.005 0.000 2.983 13 D CA 0.408 54.450 54.000 0.070 0.000 2.432 13 D CB -1.206 nan 40.800 nan 0.000 1.263 13 D HN 1.174 nan 8.370 nan 0.000 1.004 14 N N -0.959 117.812 118.700 0.119 0.000 2.313 14 N HA 0.126 4.866 4.740 -0.000 0.000 0.196 14 N C 1.272 176.909 175.510 0.212 0.000 0.995 14 N CA 2.511 55.641 53.050 0.134 0.000 0.899 14 N CB -1.190 nan 38.487 nan 0.000 0.977 14 N HN 1.734 nan 8.380 nan 0.000 0.451 15 F N -0.090 119.864 119.950 0.008 0.000 2.580 15 F HA 0.321 4.848 4.527 0.000 0.000 0.398 15 F C -1.396 174.389 175.800 -0.025 0.000 1.023 15 F CA -2.955 55.033 58.000 -0.019 0.000 1.188 15 F CB -1.654 37.320 39.000 -0.043 0.000 1.005 15 F HN 0.078 nan 8.300 nan 0.000 0.546 22 M N 1.025 120.538 119.600 -0.145 0.000 2.099 22 M HA 0.344 4.824 4.480 -0.000 0.000 0.262 22 M C 2.594 178.826 176.300 -0.113 0.000 1.067 22 M CA 2.130 57.177 55.300 -0.422 0.000 1.124 22 M CB -1.493 30.423 32.600 -1.140 0.000 1.353 22 M HN 0.593 nan 8.290 nan 0.000 0.410 23 L N -0.662 120.601 121.223 0.066 0.000 2.089 23 L HA -0.305 4.035 4.340 -0.000 0.000 0.213 23 L C 2.904 179.788 176.870 0.022 0.000 1.079 23 L CA 1.908 56.781 54.840 0.055 0.000 0.758 23 L CB -0.869 41.247 42.059 0.094 0.000 0.891 23 L HN 0.595 nan 8.230 nan 0.000 0.433 24 R N 0.216 120.730 120.500 0.023 0.000 2.112 24 R HA -0.234 4.106 4.340 -0.000 0.000 0.242 24 R C 1.921 178.229 176.300 0.013 0.000 1.137 24 R CA 2.309 58.421 56.100 0.020 0.000 0.944 24 R CB -0.359 29.951 30.300 0.017 0.000 0.857 24 R HN 0.381 nan 8.270 nan 0.000 0.435 25 D N 0.417 120.813 120.400 -0.006 0.000 2.133 25 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 25 D C 1.803 178.112 176.300 0.015 0.000 0.997 25 D CA 0.975 54.974 54.000 -0.002 0.000 0.840 25 D CB -0.235 40.550 40.800 -0.025 0.000 0.947 25 D HN 0.125 nan 8.370 nan 0.000 0.452 26 L N 0.535 121.762 121.223 0.006 0.000 2.093 26 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 26 L C 2.203 179.105 176.870 0.053 0.000 1.085 26 L CA 1.539 56.387 54.840 0.013 0.000 0.755 26 L CB -0.087 41.961 42.059 -0.018 0.000 0.904 26 L HN -0.131 nan 8.230 nan 0.000 0.435 27 R N -0.815 119.718 120.500 0.055 0.000 2.090 27 R HA -0.091 4.249 4.340 -0.000 0.000 0.228 27 R C 1.865 178.237 176.300 0.120 0.000 1.110 27 R CA 1.189 57.351 56.100 0.103 0.000 0.973 27 R CB -0.291 30.056 30.300 0.078 0.000 0.869 27 R HN 0.349 nan 8.270 nan 0.000 0.440 28 D N 0.689 121.131 120.400 0.071 0.000 2.097 28 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 28 D C 1.801 178.138 176.300 0.061 0.000 0.989 28 D CA 1.650 55.682 54.000 0.054 0.000 0.827 28 D CB -0.287 40.533 40.800 0.034 0.000 0.966 28 D HN 0.230 nan 8.370 nan 0.000 0.456 29 A N 0.207 123.071 122.820 0.074 0.000 1.933 29 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 29 A C 2.071 179.730 177.584 0.124 0.000 1.175 29 A CA 1.008 53.096 52.037 0.085 0.000 0.628 29 A CB -0.892 18.154 19.000 0.077 0.000 0.814 29 A HN 0.258 nan 8.150 nan 0.000 0.444 30 F N 1.331 121.284 119.950 0.005 0.000 2.259 30 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 30 F C 2.422 178.241 175.800 0.031 0.000 1.088 30 F CA 1.399 59.407 58.000 0.014 0.000 1.358 30 F CB -0.445 38.551 39.000 -0.006 0.000 1.040 30 F HN 0.189 nan 8.300 nan 0.000 0.505 31 S N 0.422 116.089 115.700 -0.056 0.000 2.399 31 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 31 S C 2.007 176.490 174.600 -0.195 0.000 1.022 31 S CA 0.930 59.028 58.200 -0.170 0.000 0.983 31 S CB -0.336 62.837 63.200 -0.044 0.000 0.803 31 S HN 0.391 nan 8.310 nan 0.000 0.480 32 R N 0.063 120.483 120.500 -0.133 0.000 2.235 32 R HA 0.116 4.456 4.340 -0.000 0.000 0.213 32 R C 1.729 177.910 176.300 -0.197 0.000 1.059 32 R CA 0.610 56.608 56.100 -0.171 0.000 0.997 32 R CB -0.186 30.020 30.300 -0.157 0.000 0.884 32 R HN 0.271 nan 8.270 nan 0.000 0.462 33 V N 0.427 120.271 119.914 -0.116 0.000 3.661 33 V HA -0.023 4.097 4.120 -0.000 0.000 0.271 33 V C 2.086 178.234 176.094 0.089 0.000 1.315 33 V CA 0.474 62.830 62.300 0.092 0.000 1.072 33 V CB 0.045 31.966 31.823 0.163 0.000 0.830 33 V HN 0.131 nan 8.190 nan 0.000 0.443 34 K N 0.741 120.924 120.400 -0.361 0.000 2.044 34 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 34 K C 2.016 178.559 176.600 -0.094 0.000 1.049 34 K CA 2.348 58.383 56.287 -0.418 0.000 0.927 34 K CB -0.349 31.787 32.500 -0.606 0.000 0.713 34 K HN 0.683 nan 8.250 nan 0.000 0.443 35 T N -1.740 112.730 114.554 -0.140 0.000 2.929 35 T HA -0.118 4.232 4.350 -0.000 0.000 0.271 35 T C 1.522 176.043 174.700 -0.299 0.000 1.085 35 T CA 0.984 62.947 62.100 -0.227 0.000 1.125 35 T CB -0.352 68.314 68.868 -0.337 0.000 0.874 35 T HN 0.162 nan 8.240 nan 0.000 0.494 36 F N -0.508 119.315 119.950 -0.212 0.000 2.743 36 F HA 0.416 4.943 4.527 -0.000 0.000 0.297 36 F C 1.460 176.803 175.800 -0.761 0.000 1.131 36 F CA -0.377 57.363 58.000 -0.434 0.000 1.426 36 F CB -0.147 38.549 39.000 -0.507 0.000 1.116 36 F HN 0.126 nan 8.300 nan 0.000 0.583 37 F N -1.009 119.033 119.950 0.153 0.000 2.514 37 F HA 0.221 4.748 4.527 -0.000 0.000 0.281 37 F C 2.195 178.048 175.800 0.087 0.000 1.060 37 F CA 1.229 59.309 58.000 0.132 0.000 1.397 37 F CB -0.588 38.510 39.000 0.163 0.000 1.129 37 F HN -0.128 nan 8.300 nan 0.000 0.620 38 Q N -1.022 118.875 119.800 0.162 0.000 1.958 38 Q HA 0.302 4.642 4.340 -0.000 0.000 0.154 38 Q C 0.826 176.844 176.000 0.031 0.000 0.549 38 Q CA 0.594 56.455 55.803 0.096 0.000 0.824 38 Q CB 0.103 nan 28.738 nan 0.000 1.031 38 Q HN 0.010 nan 8.270 nan 0.000 0.312 39 T N -0.102 114.477 114.554 0.041 0.000 3.599 39 T HA 0.380 4.730 4.350 -0.000 0.000 0.405 39 T C 0.168 174.879 174.700 0.017 0.000 0.764 39 T CA 2.618 64.721 62.100 0.004 0.000 2.142 39 T CB -2.009 66.827 68.868 -0.052 0.000 1.737 39 T HN 2.111 nan 8.240 nan 0.000 0.773 40 K N -0.859 119.570 120.400 0.049 0.000 3.398 40 K HA 0.557 4.877 4.320 -0.000 0.000 0.295 40 K C 0.453 177.107 176.600 0.090 0.000 3.018 40 K CA 1.299 57.618 56.287 0.054 0.000 1.588 40 K CB -1.256 nan 32.500 nan 0.000 3.198 40 K HN 2.187 nan 8.250 nan 0.000 0.262 41 D N -1.242 119.216 120.400 0.096 0.000 3.494 41 D HA 0.598 5.238 4.640 -0.000 0.000 0.117 41 D C 0.365 176.723 176.300 0.098 0.000 0.786 41 D CA 1.415 55.489 54.000 0.123 0.000 2.048 41 D CB -2.262 nan 40.800 nan 0.000 1.045 41 D HN 2.322 nan 8.370 nan 0.000 0.923 42 E N 0.676 120.935 120.200 0.098 0.000 3.869 42 E HA 0.149 4.499 4.350 -0.000 0.000 0.266 42 E C 2.922 179.556 176.600 0.056 0.000 1.286 42 E CA 4.408 60.853 56.400 0.075 0.000 2.002 42 E CB -2.112 27.631 29.700 0.072 0.000 1.775 42 E HN 2.804 nan 8.360 nan 0.000 0.302 43 V N -2.778 117.164 119.914 0.047 0.000 1.476 43 V HA -0.068 4.052 4.120 -0.000 0.000 0.075 43 V C 1.617 177.726 176.094 0.026 0.000 1.848 43 V CA 4.441 66.762 62.300 0.036 0.000 2.626 43 V CB -2.849 nan 31.823 nan 0.000 1.502 43 V HN 2.442 nan 8.190 nan 0.000 0.986 44 D N -0.680 119.735 120.400 0.025 0.000 2.736 44 D HA 0.635 5.275 4.640 -0.000 0.000 0.251 44 D C 0.995 177.305 176.300 0.016 0.000 1.348 44 D CA 1.200 55.211 54.000 0.019 0.000 1.160 44 D CB -0.349 nan 40.800 nan 0.000 0.928 44 D HN 2.403 nan 8.370 nan 0.000 0.228 45 N N 0.051 118.760 118.700 0.016 0.000 2.437 45 N HA 0.519 5.259 4.740 -0.000 0.000 0.243 45 N C -0.226 175.291 175.510 0.012 0.000 1.041 45 N CA -0.380 52.676 53.050 0.011 0.000 0.940 45 N CB 0.461 38.953 38.487 0.008 0.000 1.133 45 N HN 0.457 nan 8.380 nan 0.000 0.506 46 L N 1.026 122.254 121.223 0.008 0.000 2.506 46 L HA 0.076 4.416 4.340 -0.000 0.000 0.281 46 L C 1.783 178.655 176.870 0.003 0.000 1.228 46 L CA 0.233 55.078 54.840 0.009 0.000 0.850 46 L CB 0.868 42.927 42.059 -0.000 0.000 1.110 46 L HN 0.761 nan 8.230 nan 0.000 0.496 47 L N 3.253 124.483 121.223 0.011 0.000 2.102 47 L HA 0.106 4.446 4.340 -0.000 0.000 0.202 47 L C 0.848 177.708 176.870 -0.017 0.000 1.076 47 L CA 1.255 56.098 54.840 0.005 0.000 0.761 47 L CB 0.006 42.084 42.059 0.032 0.000 0.921 47 L HN 0.406 nan 8.230 nan 0.000 0.444 48 L N 3.277 124.494 121.223 -0.009 0.000 2.389 48 L HA 0.174 4.514 4.340 -0.000 0.000 0.265 48 L C 0.250 177.083 176.870 -0.062 0.000 1.167 48 L CA -0.256 54.561 54.840 -0.038 0.000 1.045 48 L CB -0.540 41.507 42.059 -0.020 0.000 1.351 48 L HN 0.304 nan 8.230 nan 0.000 0.419 49 K N 1.076 121.434 120.400 -0.069 0.000 2.179 49 K HA 0.231 4.551 4.320 -0.000 0.000 0.238 49 K C 0.375 176.919 176.600 -0.092 0.000 1.033 49 K CA -0.673 55.574 56.287 -0.066 0.000 0.926 49 K CB 1.163 33.632 32.500 -0.050 0.000 1.151 49 K HN 0.231 nan 8.250 nan 0.000 0.492 50 E N 0.423 120.576 120.200 -0.077 0.000 2.333 50 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 50 E C 1.849 178.396 176.600 -0.089 0.000 1.007 50 E CA 1.380 57.730 56.400 -0.083 0.000 0.845 50 E CB -0.048 29.621 29.700 -0.053 0.000 0.766 50 E HN 0.710 nan 8.360 nan 0.000 0.507 51 S N 1.227 116.879 115.700 -0.080 0.000 2.370 51 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 51 S C 2.021 176.558 174.600 -0.105 0.000 1.033 51 S CA 0.852 59.009 58.200 -0.073 0.000 1.011 51 S CB -0.364 62.798 63.200 -0.064 0.000 0.852 51 S HN 0.183 nan 8.310 nan 0.000 0.457 52 L N 0.915 122.040 121.223 -0.163 0.000 2.083 52 L HA 0.152 4.492 4.340 -0.000 0.000 0.209 52 L C 2.198 178.839 176.870 -0.382 0.000 1.083 52 L CA 1.361 56.041 54.840 -0.267 0.000 0.752 52 L CB -0.717 41.124 42.059 -0.364 0.000 0.899 52 L HN 0.396 nan 8.230 nan 0.000 0.433 53 L N -0.950 120.082 121.223 -0.317 0.000 2.217 53 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 53 L C 2.253 179.085 176.870 -0.062 0.000 1.107 53 L CA 1.399 56.092 54.840 -0.245 0.000 0.783 53 L CB -0.635 41.332 42.059 -0.154 0.000 0.919 53 L HN 0.254 nan 8.230 nan 0.000 0.442 54 E N -0.162 120.006 120.200 -0.053 0.000 2.046 54 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 54 E C 1.862 178.480 176.600 0.029 0.000 0.982 54 E CA 1.202 57.601 56.400 -0.001 0.000 0.800 54 E CB -0.494 29.201 29.700 -0.008 0.000 0.756 54 E HN 0.477 nan 8.360 nan 0.000 0.449 55 D N 0.562 120.973 120.400 0.019 0.000 2.116 55 D HA -0.153 4.487 4.640 -0.000 0.000 0.193 55 D C 1.728 178.116 176.300 0.148 0.000 0.998 55 D CA 0.743 54.766 54.000 0.037 0.000 0.836 55 D CB -0.416 40.403 40.800 0.032 0.000 0.951 55 D HN 0.073 nan 8.370 nan 0.000 0.449 56 F N 0.998 120.919 119.950 -0.047 0.000 2.192 56 F HA -0.133 4.394 4.527 0.000 0.000 0.301 56 F C 2.176 177.964 175.800 -0.020 0.000 1.079 56 F CA 1.046 59.027 58.000 -0.032 0.000 1.303 56 F CB -0.367 38.620 39.000 -0.022 0.000 1.024 56 F HN -0.004 nan 8.300 nan 0.000 0.494 57 K N -0.790 119.716 120.400 0.178 0.000 2.361 57 K HA 0.131 4.451 4.320 -0.000 0.000 0.196 57 K C 1.590 178.235 176.600 0.075 0.000 1.039 57 K CA 0.421 56.770 56.287 0.105 0.000 1.001 57 K CB -0.263 32.284 32.500 0.078 0.000 0.795 57 K HN 0.244 nan 8.250 nan 0.000 0.495 58 G N 0.239 109.074 108.800 0.058 0.000 2.489 58 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.271 58 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.271 58 G C 0.546 175.477 174.900 0.052 0.000 1.427 58 G CA -0.118 45.018 45.100 0.060 0.000 1.057 58 G HN 0.314 nan 8.290 nan 0.000 0.532 59 Y N -2.181 118.137 120.300 0.029 0.000 2.516 59 Y HA 0.299 4.849 4.550 -0.000 0.000 0.291 59 Y C 1.730 177.644 175.900 0.025 0.000 1.131 59 Y CA 0.132 58.245 58.100 0.021 0.000 1.281 59 Y CB -0.080 38.390 38.460 0.016 0.000 1.013 59 Y HN 0.100 nan 8.280 nan 0.000 0.554 60 L N 1.653 122.433 121.223 -0.738 0.000 2.653 60 L HA 0.380 4.720 4.340 -0.000 0.000 0.232 60 L C 2.149 178.899 176.870 -0.201 0.000 1.169 60 L CA 0.239 54.769 54.840 -0.517 0.000 0.951 60 L CB -0.701 40.963 42.059 -0.657 0.000 1.181 60 L HN 0.473 nan 8.230 nan 0.000 0.460 61 G N -0.767 107.962 108.800 -0.119 0.000 2.553 61 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.218 61 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.218 61 G C 1.832 176.640 174.900 -0.153 0.000 1.195 61 G CA 1.182 46.230 45.100 -0.086 0.000 0.779 61 G HN 0.509 nan 8.290 nan 0.000 0.577 62 c N -0.103 118.435 118.600 -0.103 0.000 2.429 62 c HA 0.005 4.575 4.570 -0.000 0.000 0.277 62 c C 3.076 177.113 174.090 -0.087 0.000 1.262 62 c CA 1.576 57.847 56.329 -0.096 0.000 1.733 62 c CB -0.897 41.593 42.510 -0.033 0.000 2.010 62 c HN 0.514 nan 8.230 nan 0.000 0.483 63 Q N 0.997 120.760 119.800 -0.063 0.000 2.084 63 Q HA 0.016 4.356 4.340 -0.000 0.000 0.202 63 Q C 2.420 178.403 176.000 -0.029 0.000 0.978 63 Q CA 2.082 57.862 55.803 -0.038 0.000 0.844 63 Q CB -0.624 28.093 28.738 -0.035 0.000 0.898 63 Q HN 0.748 nan 8.270 nan 0.000 0.426 64 A N 0.218 123.018 122.820 -0.033 0.000 1.902 64 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 64 A C 1.989 179.616 177.584 0.073 0.000 1.181 64 A CA 1.350 53.427 52.037 0.066 0.000 0.623 64 A CB -0.671 18.431 19.000 0.170 0.000 0.818 64 A HN 0.364 nan 8.150 nan 0.000 0.443 65 L N -0.014 121.085 121.223 -0.207 0.000 2.027 65 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 65 L C 2.640 179.477 176.870 -0.054 0.000 1.074 65 L CA 2.654 57.306 54.840 -0.314 0.000 0.745 65 L CB -0.840 40.873 42.059 -0.577 0.000 0.898 65 L HN 0.388 nan 8.230 nan 0.000 0.433 66 S N -1.008 114.665 115.700 -0.046 0.000 2.368 66 S HA -0.267 4.203 4.470 -0.000 0.000 0.225 66 S C 2.072 176.704 174.600 0.053 0.000 1.030 66 S CA 1.616 59.821 58.200 0.009 0.000 0.999 66 S CB -0.459 62.740 63.200 -0.002 0.000 0.844 66 S HN 0.626 nan 8.310 nan 0.000 0.459 67 E N -0.584 119.649 120.200 0.054 0.000 2.106 67 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 67 E C 2.050 178.736 176.600 0.145 0.000 0.984 67 E CA 1.097 57.543 56.400 0.077 0.000 0.806 67 E CB -0.062 29.663 29.700 0.042 0.000 0.750 67 E HN 0.434 nan 8.360 nan 0.000 0.458 68 M N 0.185 119.896 119.600 0.186 0.000 2.200 68 M HA -0.050 4.430 4.480 -0.000 0.000 0.265 68 M C 2.174 178.694 176.300 0.367 0.000 1.066 68 M CA 1.035 56.519 55.300 0.306 0.000 1.127 68 M CB -0.527 32.301 32.600 0.380 0.000 1.379 68 M HN 0.210 nan 8.290 nan 0.000 0.420 69 I N -0.109 120.606 120.570 0.242 0.000 2.208 69 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 69 I C 2.519 178.746 176.117 0.183 0.000 1.097 69 I CA 1.361 62.778 61.300 0.196 0.000 1.363 69 I CB -0.400 37.659 38.000 0.099 0.000 1.051 69 I HN 0.298 nan 8.210 nan 0.000 0.413 70 Q N 0.715 120.609 119.800 0.156 0.000 2.079 70 Q HA -0.234 4.106 4.340 -0.000 0.000 0.200 70 Q C 2.023 178.106 176.000 0.139 0.000 0.974 70 Q CA 1.767 57.643 55.803 0.121 0.000 0.840 70 Q CB -0.499 28.300 28.738 0.102 0.000 0.898 70 Q HN 0.467 nan 8.270 nan 0.000 0.430 71 F N -0.373 119.590 119.950 0.021 0.000 2.095 71 F HA -0.241 4.286 4.527 0.000 0.000 0.298 71 F C 1.511 177.252 175.800 -0.097 0.000 1.104 71 F CA 1.635 59.599 58.000 -0.059 0.000 1.232 71 F CB -0.688 38.251 39.000 -0.102 0.000 0.987 71 F HN 0.150 nan 8.300 nan 0.000 0.475 72 Y N 0.239 120.397 120.300 -0.237 0.000 2.145 72 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 72 Y C 2.488 178.260 175.900 -0.212 0.000 1.145 72 Y CA 1.894 59.813 58.100 -0.302 0.000 1.148 72 Y CB -0.713 37.672 38.460 -0.125 0.000 0.981 72 Y HN 0.047 nan 8.280 nan 0.000 0.507 73 L N -0.704 120.557 121.223 0.062 0.000 2.046 73 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 73 L C 2.609 179.462 176.870 -0.027 0.000 1.077 73 L CA 1.850 56.701 54.840 0.017 0.000 0.747 73 L CB -0.734 41.346 42.059 0.034 0.000 0.896 73 L HN 0.392 nan 8.230 nan 0.000 0.432 74 E N -0.324 119.849 120.200 -0.045 0.000 2.201 74 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 74 E C 1.881 178.423 176.600 -0.096 0.000 0.957 74 E CA 0.650 57.022 56.400 -0.047 0.000 0.858 74 E CB -0.045 29.650 29.700 -0.008 0.000 0.816 74 E HN 0.584 nan 8.360 nan 0.000 0.475 75 E N -0.566 119.515 120.200 -0.198 0.000 2.175 75 E HA 0.083 4.433 4.350 -0.000 0.000 0.195 75 E C 2.222 178.629 176.600 -0.322 0.000 0.934 75 E CA 0.725 56.984 56.400 -0.234 0.000 0.870 75 E CB 0.726 30.290 29.700 -0.227 0.000 0.838 75 E HN 0.279 nan 8.360 nan 0.000 0.474 76 V N 1.392 120.985 119.914 -0.534 0.000 2.256 76 V HA -0.219 3.901 4.120 -0.000 0.000 0.240 76 V C 2.317 178.283 176.094 -0.214 0.000 1.036 76 V CA 1.553 63.591 62.300 -0.437 0.000 1.008 76 V CB -0.437 30.987 31.823 -0.665 0.000 0.648 76 V HN 0.269 nan 8.190 nan 0.000 0.453 77 M N 0.124 119.645 119.600 -0.132 0.000 2.108 77 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 77 M C -0.142 176.121 176.300 -0.061 0.000 1.066 77 M CA 2.221 57.476 55.300 -0.075 0.000 1.107 77 M CB -1.791 30.791 32.600 -0.030 0.000 1.356 77 M HN 0.302 nan 8.290 nan 0.000 0.406 78 P HA -0.121 nan 4.420 nan 0.000 0.218 78 P C 1.305 178.586 177.300 -0.032 0.000 1.149 78 P CA 1.183 64.260 63.100 -0.038 0.000 0.817 78 P CB -0.100 31.576 31.700 -0.039 0.000 0.785 79 Q N -0.841 118.928 119.800 -0.051 0.000 2.123 79 Q HA -0.042 4.298 4.340 -0.000 0.000 0.199 79 Q C 2.189 178.189 176.000 0.000 0.000 0.966 79 Q CA 1.337 57.122 55.803 -0.030 0.000 0.845 79 Q CB -0.559 28.150 28.738 -0.049 0.000 0.907 79 Q HN 0.151 nan 8.270 nan 0.000 0.439 80 A N 1.075 123.886 122.820 -0.015 0.000 1.930 80 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 80 A C 1.718 179.369 177.584 0.112 0.000 1.175 80 A CA 1.317 53.375 52.037 0.035 0.000 0.627 80 A CB -0.301 18.625 19.000 -0.123 0.000 0.815 80 A HN 0.312 nan 8.150 nan 0.000 0.443 81 E N -0.620 119.605 120.200 0.041 0.000 2.204 81 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 81 E C 1.563 178.184 176.600 0.034 0.000 0.989 81 E CA 0.987 57.408 56.400 0.035 0.000 0.824 81 E CB -0.117 29.583 29.700 -0.000 0.000 0.756 81 E HN 0.612 nan 8.360 nan 0.000 0.477 82 N N 0.267 118.987 118.700 0.033 0.000 2.333 82 N HA -0.063 4.677 4.740 -0.000 0.000 0.178 82 N C 1.541 177.078 175.510 0.045 0.000 1.018 82 N CA 0.674 53.742 53.050 0.029 0.000 0.882 82 N CB 0.240 38.739 38.487 0.020 0.000 0.984 82 N HN 0.106 nan 8.380 nan 0.000 0.434 83 Q N -0.728 119.116 119.800 0.074 0.000 2.187 83 Q HA 0.006 4.346 4.340 -0.000 0.000 0.199 83 Q C -0.338 175.711 176.000 0.081 0.000 0.957 83 Q CA 0.771 56.624 55.803 0.084 0.000 0.857 83 Q CB 0.390 29.203 28.738 0.125 0.000 0.929 83 Q HN 0.190 nan 8.270 nan 0.000 0.453 84 D N -0.427 120.035 120.400 0.102 0.000 2.456 84 D HA 0.143 4.783 4.640 -0.000 0.000 0.287 84 D C -1.968 174.350 176.300 0.031 0.000 1.186 84 D CA -1.905 52.136 54.000 0.067 0.000 0.916 84 D CB 1.225 42.066 40.800 0.068 0.000 1.029 84 D HN -0.039 nan 8.370 nan 0.000 0.498 85 P HA -0.118 nan 4.420 nan 0.000 0.221 85 P C 0.801 178.082 177.300 -0.032 0.000 1.145 85 P CA 0.910 64.006 63.100 -0.007 0.000 0.795 85 P CB 0.538 32.238 31.700 -0.000 0.000 0.775 86 E N -0.149 120.044 120.200 -0.012 0.000 2.274 86 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 86 E C 2.008 178.500 176.600 -0.180 0.000 0.996 86 E CA 1.019 57.417 56.400 -0.002 0.000 0.840 86 E CB -0.471 29.316 29.700 0.146 0.000 0.772 86 E HN 0.233 nan 8.360 nan 0.000 0.491 87 A N 1.055 123.670 122.820 -0.342 0.000 2.132 87 A HA -0.022 4.298 4.320 -0.000 0.000 0.213 87 A C 1.868 179.278 177.584 -0.290 0.000 1.154 87 A CA 0.500 52.159 52.037 -0.630 0.000 0.753 87 A CB -0.164 18.558 19.000 -0.464 0.000 0.826 87 A HN 0.074 nan 8.150 nan 0.000 0.469 88 K N 0.326 120.623 120.400 -0.170 0.000 2.044 88 K HA -0.345 3.975 4.320 -0.000 0.000 0.224 88 K C 1.665 178.180 176.600 -0.142 0.000 1.056 88 K CA 2.505 58.724 56.287 -0.113 0.000 0.962 88 K CB -0.351 32.098 32.500 -0.085 0.000 0.730 88 K HN 0.417 nan 8.250 nan 0.000 0.453 89 D N -0.886 119.379 120.400 -0.227 0.000 2.144 89 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 89 D C 1.826 177.966 176.300 -0.267 0.000 0.978 89 D CA 1.216 55.069 54.000 -0.245 0.000 0.833 89 D CB 0.081 40.702 40.800 -0.299 0.000 0.961 89 D HN 0.381 nan 8.370 nan 0.000 0.470 90 H N -0.592 118.408 119.070 -0.118 0.000 2.333 90 H HA -0.009 4.547 4.556 0.000 0.000 0.302 90 H C 2.400 177.701 175.328 -0.044 0.000 1.075 90 H CA 0.986 56.982 56.048 -0.087 0.000 1.348 90 H CB -0.591 29.091 29.762 -0.133 0.000 1.393 90 H HN 0.095 nan 8.280 nan 0.000 0.509 91 V N 1.782 121.729 119.914 0.055 0.000 2.332 91 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 91 V C 2.356 178.458 176.094 0.013 0.000 1.055 91 V CA 2.068 64.394 62.300 0.043 0.000 1.038 91 V CB -0.664 31.174 31.823 0.025 0.000 0.651 91 V HN 0.421 nan 8.190 nan 0.000 0.450 92 N N 0.268 118.960 118.700 -0.014 0.000 2.069 92 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 92 N C 1.854 177.361 175.510 -0.006 0.000 1.031 92 N CA 1.899 54.938 53.050 -0.018 0.000 0.852 92 N CB -0.180 38.286 38.487 -0.036 0.000 1.018 92 N HN 0.416 nan 8.380 nan 0.000 0.423 93 S N -0.084 115.618 115.700 0.003 0.000 2.399 93 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 93 S C 1.700 176.316 174.600 0.027 0.000 1.022 93 S CA 0.760 58.971 58.200 0.017 0.000 0.983 93 S CB -0.391 62.831 63.200 0.037 0.000 0.803 93 S HN 0.356 nan 8.310 nan 0.000 0.480 94 L N 2.251 123.498 121.223 0.041 0.000 2.027 94 L HA 0.090 4.430 4.340 -0.000 0.000 0.206 94 L C 2.306 179.179 176.870 0.006 0.000 1.074 94 L CA 2.011 56.875 54.840 0.040 0.000 0.745 94 L CB -1.386 40.712 42.059 0.064 0.000 0.898 94 L HN 0.289 nan 8.230 nan 0.000 0.433 95 G N -1.395 107.406 108.800 0.001 0.000 2.422 95 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 95 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 95 G C 1.478 176.374 174.900 -0.007 0.000 1.146 95 G CA 0.785 45.881 45.100 -0.007 0.000 0.769 95 G HN 0.393 nan 8.290 nan 0.000 0.547 96 E N 0.852 121.049 120.200 -0.005 0.000 2.150 96 E HA -0.045 4.304 4.350 -0.000 0.000 0.193 96 E C 2.304 178.898 176.600 -0.010 0.000 0.985 96 E CA 0.846 57.242 56.400 -0.007 0.000 0.814 96 E CB -0.301 29.395 29.700 -0.006 0.000 0.752 96 E HN 0.521 nan 8.360 nan 0.000 0.466 97 N N -0.690 118.004 118.700 -0.009 0.000 2.300 97 N HA -0.075 4.665 4.740 -0.000 0.000 0.179 97 N C 1.383 176.877 175.510 -0.026 0.000 1.016 97 N CA 0.498 53.538 53.050 -0.018 0.000 0.876 97 N CB -0.055 38.425 38.487 -0.012 0.000 0.979 97 N HN 0.077 nan 8.380 nan 0.000 0.432 98 L N 1.441 122.648 121.223 -0.027 0.000 2.056 98 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 98 L C 1.656 178.517 176.870 -0.015 0.000 1.078 98 L CA 1.744 56.565 54.840 -0.032 0.000 0.749 98 L CB -0.347 41.685 42.059 -0.046 0.000 0.901 98 L HN -0.015 nan 8.230 nan 0.000 0.433 99 K N -1.225 119.170 120.400 -0.008 0.000 2.032 99 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 99 K C 1.894 178.491 176.600 -0.005 0.000 1.048 99 K CA 2.104 58.391 56.287 -0.001 0.000 0.927 99 K CB -0.466 32.034 32.500 -0.001 0.000 0.712 99 K HN 0.372 nan 8.250 nan 0.000 0.441 100 T N 1.886 116.432 114.554 -0.014 0.000 2.720 100 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 100 T C 1.724 176.406 174.700 -0.030 0.000 1.037 100 T CA 1.223 63.309 62.100 -0.023 0.000 1.144 100 T CB -0.225 68.624 68.868 -0.031 0.000 0.864 100 T HN 0.108 nan 8.240 nan 0.000 0.444 101 L N 1.434 122.636 121.223 -0.034 0.000 2.017 101 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 101 L C 2.522 179.397 176.870 0.009 0.000 1.073 101 L CA 1.838 56.658 54.840 -0.033 0.000 0.745 101 L CB -0.555 41.489 42.059 -0.026 0.000 0.894 101 L HN 0.083 nan 8.230 nan 0.000 0.432 102 R N -0.881 119.626 120.500 0.012 0.000 2.083 102 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 102 R C 2.131 178.456 176.300 0.041 0.000 1.137 102 R CA 1.960 58.078 56.100 0.030 0.000 0.951 102 R CB -0.455 29.860 30.300 0.024 0.000 0.851 102 R HN 0.336 nan 8.270 nan 0.000 0.434 103 L N 1.110 122.350 121.223 0.027 0.000 1.990 103 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 103 L C 2.472 179.372 176.870 0.050 0.000 1.072 103 L CA 1.975 56.834 54.840 0.033 0.000 0.755 103 L CB -0.952 41.117 42.059 0.018 0.000 0.889 103 L HN 0.227 nan 8.230 nan 0.000 0.432 104 R N -0.969 119.556 120.500 0.042 0.000 2.120 104 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 104 R C 2.245 178.655 176.300 0.183 0.000 1.123 104 R CA 0.873 57.021 56.100 0.080 0.000 0.975 104 R CB -0.436 29.873 30.300 0.015 0.000 0.866 104 R HN 0.321 nan 8.270 nan 0.000 0.446 105 L N 0.063 121.400 121.223 0.189 0.000 2.093 105 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 105 L C 2.489 179.488 176.870 0.214 0.000 1.085 105 L CA 1.336 56.332 54.840 0.260 0.000 0.755 105 L CB -0.344 41.813 42.059 0.163 0.000 0.904 105 L HN 0.162 nan 8.230 nan 0.000 0.435 106 R N -0.218 120.365 120.500 0.138 0.000 2.073 106 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 106 R C 2.359 178.741 176.300 0.136 0.000 1.134 106 R CA 1.055 57.222 56.100 0.113 0.000 0.952 106 R CB -0.149 30.196 30.300 0.075 0.000 0.850 106 R HN 0.243 nan 8.270 nan 0.000 0.433 107 R N 0.056 120.636 120.500 0.133 0.000 2.200 107 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 107 R C 0.603 176.989 176.300 0.142 0.000 1.127 107 R CA 0.530 56.708 56.100 0.130 0.000 0.989 107 R CB -1.027 29.330 30.300 0.095 0.000 0.869 107 R HN 0.181 nan 8.270 nan 0.000 0.459 108 c N 2.102 120.799 118.600 0.163 0.000 2.158 108 c HA 0.190 4.760 4.570 -0.000 0.000 0.350 108 c C 1.406 175.521 174.090 0.042 0.000 1.064 108 c CA -0.935 55.429 56.329 0.059 0.000 1.507 108 c CB -0.957 41.619 42.510 0.109 0.000 1.934 108 c HN 0.453 nan 8.230 nan 0.000 0.479 109 H N 1.025 120.037 119.070 -0.097 0.000 2.444 109 H HA -0.171 4.385 4.556 -0.000 0.000 0.294 109 H C 2.223 177.463 175.328 -0.147 0.000 1.125 109 H CA 1.664 57.655 56.048 -0.094 0.000 1.230 109 H CB -0.021 29.688 29.762 -0.088 0.000 1.361 109 H HN 0.599 nan 8.280 nan 0.000 0.508 110 R N -0.746 119.642 120.500 -0.187 0.000 2.240 110 R HA -0.016 4.324 4.340 -0.000 0.000 0.203 110 R C 1.251 177.412 176.300 -0.232 0.000 1.011 110 R CA 0.500 56.416 56.100 -0.307 0.000 1.007 110 R CB 0.191 30.206 30.300 -0.475 0.000 0.911 110 R HN 0.243 nan 8.270 nan 0.000 0.468 111 F N -0.984 118.973 119.950 0.011 0.000 2.343 111 F HA 0.115 4.642 4.527 -0.000 0.000 0.286 111 F C 0.985 176.773 175.800 -0.020 0.000 1.057 111 F CA 0.030 58.020 58.000 -0.017 0.000 1.365 111 F CB 0.056 39.049 39.000 -0.013 0.000 1.114 111 F HN -0.163 nan 8.300 nan 0.000 0.545 112 L N 1.698 123.028 121.223 0.179 0.000 2.725 112 L HA 0.423 4.763 4.340 -0.000 0.000 0.270 112 L C -1.815 175.089 176.870 0.055 0.000 1.422 112 L CA -1.650 53.242 54.840 0.088 0.000 0.770 112 L CB 0.209 42.321 42.059 0.088 0.000 1.081 112 L HN -0.265 nan 8.230 nan 0.000 0.527 113 P HA -0.217 nan 4.420 nan 0.000 0.216 113 P C 1.811 179.111 177.300 -0.001 0.000 1.153 113 P CA 1.820 64.920 63.100 -0.000 0.000 0.858 113 P CB -0.181 31.511 31.700 -0.013 0.000 0.789 114 c N -0.600 118.004 118.600 0.007 0.000 2.399 114 c HA -0.015 4.555 4.570 -0.000 0.000 0.296 114 c C 2.106 176.201 174.090 0.008 0.000 1.415 114 c CA 0.305 56.639 56.329 0.008 0.000 1.798 114 c CB -2.141 40.373 42.510 0.007 0.000 1.802 114 c HN 0.231 nan 8.230 nan 0.000 0.549 115 E N 0.740 120.948 120.200 0.013 0.000 2.474 115 E HA 0.117 4.467 4.350 -0.000 0.000 0.195 115 E C 0.013 176.620 176.600 0.011 0.000 1.039 115 E CA -0.182 56.227 56.400 0.015 0.000 0.881 115 E CB 0.069 29.783 29.700 0.023 0.000 0.970 115 E HN 0.723 nan 8.360 nan 0.000 0.486 116 N N 1.414 120.116 118.700 0.003 0.000 2.495 116 N HA 0.217 4.957 4.740 -0.000 0.000 0.280 116 N C -0.365 175.138 175.510 -0.011 0.000 1.168 116 N CA 0.051 53.097 53.050 -0.006 0.000 0.978 116 N CB 1.335 39.807 38.487 -0.024 0.000 1.191 116 N HN -0.099 nan 8.380 nan 0.000 0.497 117 K N 0.042 120.435 120.400 -0.012 0.000 2.259 117 K HA 0.242 4.562 4.320 -0.000 0.000 0.252 117 K C -0.467 176.121 176.600 -0.019 0.000 0.936 117 K CA -0.592 55.688 56.287 -0.013 0.000 0.810 117 K CB 2.008 34.504 32.500 -0.007 0.000 1.143 117 K HN 0.318 nan 8.250 nan 0.000 0.427 118 S N 1.756 117.445 115.700 -0.020 0.000 2.481 118 S HA 0.058 4.528 4.470 -0.000 0.000 0.282 118 S C 1.290 175.881 174.600 -0.014 0.000 1.243 118 S CA 0.223 58.410 58.200 -0.021 0.000 1.078 118 S CB 0.379 63.568 63.200 -0.019 0.000 0.916 118 S HN 0.703 nan 8.310 nan 0.000 0.495 119 K N 4.285 124.677 120.400 -0.013 0.000 2.148 119 K HA 0.122 4.442 4.320 -0.000 0.000 0.204 119 K C 2.348 178.947 176.600 -0.002 0.000 1.050 119 K CA 1.566 57.850 56.287 -0.005 0.000 0.942 119 K CB -1.200 31.298 32.500 -0.002 0.000 0.724 119 K HN 0.902 nan 8.250 nan 0.000 0.446 120 A N 0.785 123.602 122.820 -0.005 0.000 1.877 120 A HA -0.016 4.303 4.320 -0.000 0.000 0.216 120 A C 2.557 180.143 177.584 0.003 0.000 1.186 120 A CA 1.834 53.872 52.037 0.002 0.000 0.620 120 A CB -0.560 18.438 19.000 -0.004 0.000 0.822 120 A HN 0.317 nan 8.150 nan 0.000 0.443 121 V N -0.079 119.831 119.914 -0.006 0.000 2.407 121 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 121 V C 2.456 178.541 176.094 -0.015 0.000 1.055 121 V CA 2.302 64.592 62.300 -0.017 0.000 1.049 121 V CB -0.788 31.018 31.823 -0.028 0.000 0.662 121 V HN 0.745 nan 8.190 nan 0.000 0.455 122 E N -0.176 120.020 120.200 -0.007 0.000 2.110 122 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 122 E C 2.322 178.929 176.600 0.012 0.000 0.988 122 E CA 1.339 57.739 56.400 -0.000 0.000 0.804 122 E CB -0.041 29.661 29.700 0.003 0.000 0.745 122 E HN 0.684 nan 8.360 nan 0.000 0.458 123 Q N -0.028 119.781 119.800 0.015 0.000 2.046 123 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 123 Q C 2.344 178.366 176.000 0.038 0.000 0.975 123 Q CA 1.264 57.083 55.803 0.026 0.000 0.836 123 Q CB -0.063 28.689 28.738 0.024 0.000 0.896 123 Q HN 0.375 nan 8.270 nan 0.000 0.428 124 I N 1.050 121.639 120.570 0.031 0.000 2.151 124 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 124 I C 2.221 178.374 176.117 0.059 0.000 1.080 124 I CA 1.401 62.725 61.300 0.040 0.000 1.339 124 I CB -0.187 37.819 38.000 0.009 0.000 1.039 124 I HN 0.147 nan 8.210 nan 0.000 0.409 125 K N 0.244 120.659 120.400 0.025 0.000 2.148 125 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 125 K C 1.790 178.462 176.600 0.119 0.000 1.050 125 K CA 1.040 57.348 56.287 0.034 0.000 0.942 125 K CB -0.175 32.319 32.500 -0.010 0.000 0.724 125 K HN 0.440 nan 8.250 nan 0.000 0.446 126 N N 0.347 119.097 118.700 0.083 0.000 2.250 126 N HA -0.059 4.681 4.740 -0.000 0.000 0.181 126 N C 1.749 177.310 175.510 0.084 0.000 1.017 126 N CA 0.729 53.825 53.050 0.076 0.000 0.866 126 N CB 0.150 38.665 38.487 0.046 0.000 0.985 126 N HN 0.124 nan 8.380 nan 0.000 0.429 127 A N 1.264 124.139 122.820 0.091 0.000 1.872 127 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 127 A C 1.956 179.601 177.584 0.102 0.000 1.187 127 A CA 0.735 52.819 52.037 0.078 0.000 0.614 127 A CB -1.002 18.043 19.000 0.074 0.000 0.826 127 A HN 0.315 nan 8.150 nan 0.000 0.442 128 F N 1.799 121.750 119.950 0.001 0.000 2.115 128 F HA -0.307 4.220 4.527 0.000 0.000 0.300 128 F C 1.798 177.599 175.800 0.002 0.000 1.092 128 F CA 2.396 60.395 58.000 -0.000 0.000 1.245 128 F CB -0.623 38.370 39.000 -0.012 0.000 0.995 128 F HN 0.317 nan 8.300 nan 0.000 0.481 129 N N 0.143 118.948 118.700 0.174 0.000 2.106 129 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 129 N C 1.759 177.238 175.510 -0.052 0.000 1.029 129 N CA 1.540 54.616 53.050 0.045 0.000 0.848 129 N CB -0.251 38.302 38.487 0.109 0.000 1.007 129 N HN 0.260 nan 8.380 nan 0.000 0.423 130 K N 0.468 120.857 120.400 -0.019 0.000 2.103 130 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 130 K C 1.554 178.118 176.600 -0.059 0.000 1.048 130 K CA 0.842 57.111 56.287 -0.029 0.000 0.930 130 K CB -0.116 32.381 32.500 -0.006 0.000 0.716 130 K HN 0.186 nan 8.250 nan 0.000 0.444 131 L N 1.133 122.304 121.223 -0.086 0.000 2.465 131 L HA -0.131 4.209 4.340 -0.000 0.000 0.224 131 L C 0.784 177.564 176.870 -0.150 0.000 1.145 131 L CA 0.404 55.184 54.840 -0.099 0.000 0.834 131 L CB -0.459 41.544 42.059 -0.093 0.000 0.944 131 L HN 0.359 nan 8.230 nan 0.000 0.451 132 Q N -0.634 119.041 119.800 -0.209 0.000 1.795 132 Q HA -0.393 3.947 4.340 -0.000 0.000 0.404 132 Q C 1.205 177.075 176.000 -0.217 0.000 0.847 132 Q CA 1.729 57.407 55.803 -0.209 0.000 0.799 132 Q CB -0.876 27.797 28.738 -0.108 0.000 3.822 132 Q HN 0.175 nan 8.270 nan 0.000 0.742 133 E N 0.647 120.784 120.200 -0.106 0.000 2.086 133 E HA -0.219 4.131 4.350 -0.000 0.000 0.200 133 E C 1.686 178.303 176.600 0.028 0.000 1.012 133 E CA 2.022 58.406 56.400 -0.026 0.000 0.812 133 E CB -0.184 29.516 29.700 -0.000 0.000 0.743 133 E HN 0.283 nan 8.360 nan 0.000 0.453 134 K N -0.013 120.379 120.400 -0.014 0.000 2.211 134 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 134 K C 1.858 178.466 176.600 0.014 0.000 1.047 134 K CA 1.309 57.611 56.287 0.025 0.000 0.935 134 K CB -0.743 31.748 32.500 -0.015 0.000 0.728 134 K HN 0.229 nan 8.250 nan 0.000 0.452 135 G N 0.517 109.240 108.800 -0.128 0.000 2.459 135 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 135 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 135 G C 1.504 176.344 174.900 -0.101 0.000 1.183 135 G CA 1.156 46.106 45.100 -0.250 0.000 0.776 135 G HN 0.296 nan 8.290 nan 0.000 0.552 136 I N -0.780 119.707 120.570 -0.139 0.000 2.226 136 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 136 I C 2.414 178.540 176.117 0.015 0.000 1.100 136 I CA 0.890 62.227 61.300 0.061 0.000 1.374 136 I CB -0.273 37.739 38.000 0.020 0.000 1.057 136 I HN 0.116 nan 8.210 nan 0.000 0.413 137 Y N 0.841 121.148 120.300 0.012 0.000 2.293 137 Y HA -0.179 4.371 4.550 0.000 0.000 0.291 137 Y C 2.469 178.394 175.900 0.041 0.000 1.137 137 Y CA 1.388 59.502 58.100 0.023 0.000 1.202 137 Y CB -0.269 38.192 38.460 0.002 0.000 0.990 137 Y HN 0.039 nan 8.280 nan 0.000 0.537 138 K N -0.566 119.925 120.400 0.152 0.000 2.025 138 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 138 K C 2.360 179.020 176.600 0.101 0.000 1.049 138 K CA 0.962 57.319 56.287 0.115 0.000 0.933 138 K CB -0.311 32.248 32.500 0.100 0.000 0.714 138 K HN 0.244 nan 8.250 nan 0.000 0.438 139 A N 1.290 124.188 122.820 0.130 0.000 1.940 139 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 139 A C 2.102 179.741 177.584 0.093 0.000 1.176 139 A CA 1.501 53.604 52.037 0.111 0.000 0.631 139 A CB -0.343 18.763 19.000 0.176 0.000 0.814 139 A HN 0.157 nan 8.150 nan 0.000 0.446 140 M N 0.532 120.160 119.600 0.047 0.000 2.156 140 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 140 M C 2.459 178.795 176.300 0.061 0.000 1.067 140 M CA 1.948 57.255 55.300 0.013 0.000 1.131 140 M CB -1.534 30.984 32.600 -0.136 0.000 1.368 140 M HN 0.639 nan 8.290 nan 0.000 0.416 141 S N -0.177 115.558 115.700 0.058 0.000 2.423 141 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 141 S C 1.437 176.090 174.600 0.088 0.000 1.014 141 S CA 0.876 59.123 58.200 0.078 0.000 0.965 141 S CB -0.531 62.722 63.200 0.090 0.000 0.785 141 S HN 0.540 nan 8.310 nan 0.000 0.495 142 E N 0.060 120.312 120.200 0.087 0.000 2.403 142 E HA 0.240 4.590 4.350 -0.000 0.000 0.188 142 E C 0.589 177.241 176.600 0.086 0.000 1.056 142 E CA -0.374 56.061 56.400 0.059 0.000 0.892 142 E CB -0.211 29.508 29.700 0.031 0.000 1.049 142 E HN 0.590 nan 8.360 nan 0.000 0.465 143 F N 2.396 122.355 119.950 0.015 0.000 2.333 143 F HA -0.198 4.328 4.527 -0.000 0.000 0.300 143 F C 1.695 177.543 175.800 0.079 0.000 1.083 143 F CA 1.648 59.688 58.000 0.067 0.000 1.395 143 F CB 0.243 39.274 39.000 0.051 0.000 1.056 143 F HN 0.123 nan 8.300 nan 0.000 0.529 144 D N -0.173 120.297 120.400 0.117 0.000 2.234 144 D HA -0.172 4.468 4.640 -0.000 0.000 0.205 144 D C 2.193 178.426 176.300 -0.111 0.000 0.962 144 D CA 1.208 55.221 54.000 0.023 0.000 0.855 144 D CB -1.025 39.803 40.800 0.046 0.000 0.951 144 D HN 0.390 nan 8.370 nan 0.000 0.500 145 I N -0.303 120.178 120.570 -0.147 0.000 2.252 145 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 145 I C 2.174 178.020 176.117 -0.452 0.000 1.102 145 I CA 0.694 61.790 61.300 -0.340 0.000 1.385 145 I CB -0.264 37.537 38.000 -0.331 0.000 1.064 145 I HN -0.127 nan 8.210 nan 0.000 0.414 146 F N 1.969 121.645 119.950 -0.458 0.000 2.126 146 F HA -0.213 4.314 4.527 0.000 0.000 0.299 146 F C 2.239 177.830 175.800 -0.348 0.000 1.096 146 F CA 1.571 59.327 58.000 -0.408 0.000 1.255 146 F CB -0.387 38.266 39.000 -0.579 0.000 0.997 146 F HN -0.076 nan 8.300 nan 0.000 0.479 147 I N 0.171 120.456 120.570 -0.475 0.000 2.315 147 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 147 I C 1.965 177.934 176.117 -0.248 0.000 1.117 147 I CA 1.093 62.147 61.300 -0.410 0.000 1.404 147 I CB -0.633 37.244 38.000 -0.205 0.000 1.071 147 I HN 0.156 nan 8.210 nan 0.000 0.419 148 N N 0.159 118.746 118.700 -0.189 0.000 2.216 148 N HA -0.158 4.582 4.740 -0.000 0.000 0.183 148 N C 1.820 177.354 175.510 0.042 0.000 1.017 148 N CA 1.264 54.266 53.050 -0.081 0.000 0.861 148 N CB -0.261 38.171 38.487 -0.092 0.000 0.986 148 N HN 0.297 nan 8.380 nan 0.000 0.428 149 Y N 1.607 121.827 120.300 -0.134 0.000 2.200 149 Y HA 0.031 4.581 4.550 -0.000 0.000 0.290 149 Y C 2.346 178.149 175.900 -0.161 0.000 1.137 149 Y CA 0.009 58.042 58.100 -0.110 0.000 1.163 149 Y CB -0.869 37.545 38.460 -0.077 0.000 0.988 149 Y HN -0.008 nan 8.280 nan 0.000 0.518 150 I N -0.090 120.369 120.570 -0.184 0.000 2.163 150 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 150 I C 2.492 178.586 176.117 -0.038 0.000 1.085 150 I CA 1.815 62.979 61.300 -0.227 0.000 1.347 150 I CB -0.449 37.288 38.000 -0.439 0.000 1.044 150 I HN 0.206 nan 8.210 nan 0.000 0.408 151 E N 1.015 121.190 120.200 -0.042 0.000 2.058 151 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 151 E C 2.281 178.901 176.600 0.033 0.000 0.997 151 E CA 1.465 57.863 56.400 -0.003 0.000 0.801 151 E CB -0.066 29.626 29.700 -0.014 0.000 0.746 151 E HN 0.511 nan 8.360 nan 0.000 0.450 152 A N 0.132 122.984 122.820 0.053 0.000 1.933 152 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 152 A C 2.005 179.625 177.584 0.061 0.000 1.175 152 A CA 1.514 53.581 52.037 0.051 0.000 0.628 152 A CB -0.836 18.205 19.000 0.069 0.000 0.814 152 A HN 0.584 nan 8.150 nan 0.000 0.444 153 Y N 0.242 120.508 120.300 -0.057 0.000 2.133 153 Y HA -0.195 4.355 4.550 0.000 0.000 0.287 153 Y C 2.294 178.162 175.900 -0.054 0.000 1.134 153 Y CA 2.250 60.312 58.100 -0.063 0.000 1.133 153 Y CB -0.334 38.083 38.460 -0.072 0.000 0.987 153 Y HN 0.269 nan 8.280 nan 0.000 0.502 154 M N -0.511 119.178 119.600 0.148 0.000 2.213 154 M HA -0.204 4.276 4.480 -0.000 0.000 0.263 154 M C 1.846 178.100 176.300 -0.078 0.000 1.062 154 M CA 2.087 57.393 55.300 0.010 0.000 1.105 154 M CB -0.484 32.151 32.600 0.060 0.000 1.385 154 M HN 0.237 nan 8.290 nan 0.000 0.417 155 T N 0.763 115.288 114.554 -0.048 0.000 2.857 155 T HA 0.017 4.367 4.350 -0.000 0.000 0.266 155 T C 1.597 176.247 174.700 -0.084 0.000 1.048 155 T CA 1.580 63.648 62.100 -0.053 0.000 1.139 155 T CB -0.633 68.219 68.868 -0.027 0.000 0.874 155 T HN 0.468 nan 8.240 nan 0.000 0.455 156 I N 1.017 121.520 120.570 -0.113 0.000 3.771 156 I HA 0.778 4.948 4.170 -0.000 0.000 0.327 156 I C 0.595 176.588 176.117 -0.207 0.000 1.435 156 I CA 0.051 61.273 61.300 -0.129 0.000 1.259 156 I CB -2.132 35.803 38.000 -0.109 0.000 1.292 156 I HN 0.471 nan 8.210 nan 0.000 0.429 157 K N 0.000 120.264 120.400 -0.227 0.000 2.780 157 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 157 K CA 0.000 56.129 56.287 -0.263 0.000 0.838 157 K CB 0.000 32.212 32.500 -0.481 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543