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 3d5b_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGITID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 K N 1.673 122.085 120.400 0.020 0.000 2.322 2 K HA 0.649 4.969 4.320 -0.000 0.000 0.283 2 K C -0.451 176.156 176.600 0.012 0.000 1.042 2 K CA -0.626 55.672 56.287 0.017 0.000 0.958 2 K CB 1.051 33.558 32.500 0.013 0.000 0.984 2 K HN 0.535 nan 8.250 nan 0.000 0.473 3 V N -0.331 119.590 119.914 0.012 0.000 3.160 3 V HA 0.642 4.762 4.120 -0.000 0.000 0.310 3 V C -1.210 174.885 176.094 0.001 0.000 1.181 3 V CA -1.270 61.031 62.300 0.002 0.000 1.047 3 V CB 1.740 33.560 31.823 -0.005 0.000 1.068 3 V HN 0.823 nan 8.190 nan 0.000 0.441 4 I N 3.091 123.656 120.570 -0.008 0.000 2.420 4 I HA 0.551 4.721 4.170 -0.000 0.000 0.282 4 I C -0.484 175.623 176.117 -0.016 0.000 1.019 4 I CA -0.795 60.501 61.300 -0.008 0.000 1.130 4 I CB 1.213 39.208 38.000 -0.008 0.000 1.262 4 I HN 0.817 nan 8.210 nan 0.000 0.454 5 L N 6.432 127.649 121.223 -0.011 0.000 2.313 5 L HA 0.482 4.822 4.340 -0.000 0.000 0.282 5 L C -0.021 176.839 176.870 -0.017 0.000 1.092 5 L CA -0.595 54.234 54.840 -0.018 0.000 0.831 5 L CB 0.552 42.608 42.059 -0.006 0.000 1.159 5 L HN 0.698 nan 8.230 nan 0.000 0.442 6 L N 0.840 122.047 121.223 -0.026 0.000 3.029 6 L HA 0.683 5.023 4.340 -0.000 0.000 0.231 6 L C -0.228 176.628 176.870 -0.024 0.000 1.327 6 L CA -0.179 54.647 54.840 -0.022 0.000 1.166 6 L CB -0.204 41.840 42.059 -0.025 0.000 1.532 6 L HN 0.827 nan 8.230 nan 0.000 0.473 7 E N 0.752 120.941 120.200 -0.020 0.000 2.537 7 E HA 0.316 4.666 4.350 -0.000 0.000 0.301 7 E C -2.987 173.609 176.600 -0.006 0.000 0.990 7 E CA -1.159 55.230 56.400 -0.018 0.000 0.828 7 E CB 1.872 31.553 29.700 -0.033 0.000 1.243 7 E HN -0.019 nan 8.360 nan 0.000 0.414 8 P HA 0.047 nan 4.420 nan 0.000 0.257 8 P C -0.557 176.754 177.300 0.018 0.000 1.227 8 P CA 0.460 63.565 63.100 0.008 0.000 0.981 8 P CB -0.083 31.621 31.700 0.006 0.000 1.044 9 L N 3.635 124.876 121.223 0.029 0.000 2.282 9 L HA 0.181 4.521 4.340 -0.000 0.000 0.288 9 L C 1.831 178.736 176.870 0.057 0.000 1.033 9 L CA -0.850 54.021 54.840 0.052 0.000 0.807 9 L CB 1.291 43.392 42.059 0.069 0.000 1.209 9 L HN 0.201 nan 8.230 nan 0.000 0.423 10 E N 2.076 122.313 120.200 0.062 0.000 2.012 10 E HA -0.287 4.063 4.350 -0.000 0.000 0.211 10 E C 1.267 177.895 176.600 0.047 0.000 1.029 10 E CA 1.772 58.201 56.400 0.049 0.000 0.867 10 E CB -0.242 29.488 29.700 0.049 0.000 0.790 10 E HN 0.689 nan 8.360 nan 0.000 0.482 11 N N 0.423 119.156 118.700 0.055 0.000 2.166 11 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 11 N C 1.684 177.225 175.510 0.051 0.000 1.019 11 N CA 0.788 53.862 53.050 0.039 0.000 0.856 11 N CB -0.064 38.436 38.487 0.021 0.000 0.993 11 N HN -0.003 nan 8.380 nan 0.000 0.426 12 L N -1.208 120.064 121.223 0.082 0.000 1.960 12 L HA 0.272 4.612 4.340 -0.000 0.000 0.209 12 L C 1.540 178.441 176.870 0.052 0.000 1.090 12 L CA 1.873 56.763 54.840 0.083 0.000 0.759 12 L CB -1.794 40.332 42.059 0.113 0.000 0.892 12 L HN 0.366 nan 8.230 nan 0.000 0.436 13 G N -1.892 106.936 108.800 0.045 0.000 2.325 13 G HA2 0.224 4.184 3.960 -0.000 0.000 0.295 13 G HA3 0.224 4.184 3.960 -0.000 0.000 0.295 13 G C -1.662 173.252 174.900 0.024 0.000 1.274 13 G CA -0.593 44.526 45.100 0.030 0.000 0.857 13 G HN 0.120 nan 8.290 nan 0.000 0.499 14 D N -0.616 119.794 120.400 0.016 0.000 2.433 14 D HA 0.462 5.102 4.640 -0.000 0.000 0.255 14 D C 0.931 177.235 176.300 0.008 0.000 1.226 14 D CA -0.229 53.778 54.000 0.011 0.000 1.015 14 D CB 1.187 41.992 40.800 0.008 0.000 1.091 14 D HN 0.255 nan 8.370 nan 0.000 0.527 15 V N 0.042 119.958 119.914 0.003 0.000 2.872 15 V HA 0.350 4.470 4.120 -0.000 0.000 0.307 15 V C 1.666 177.760 176.094 0.000 0.000 1.072 15 V CA 1.074 63.373 62.300 -0.001 0.000 1.148 15 V CB 0.499 32.320 31.823 -0.004 0.000 0.954 15 V HN 0.916 nan 8.190 nan 0.000 0.490 16 G N 2.629 111.429 108.800 -0.001 0.000 2.225 16 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 16 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 16 G C 0.237 175.139 174.900 0.003 0.000 0.988 16 G CA 0.342 45.442 45.100 -0.000 0.000 0.625 16 G HN 0.683 nan 8.290 nan 0.000 0.527 17 Q N -0.460 119.344 119.800 0.006 0.000 2.443 17 Q HA 0.548 4.888 4.340 -0.000 0.000 0.232 17 Q C -0.214 175.792 176.000 0.010 0.000 1.026 17 Q CA -0.019 55.789 55.803 0.009 0.000 0.924 17 Q CB 1.808 30.554 28.738 0.013 0.000 1.256 17 Q HN 0.229 nan 8.270 nan 0.000 0.519 18 V N 1.987 121.908 119.914 0.012 0.000 2.380 18 V HA 0.367 4.487 4.120 -0.000 0.000 0.286 18 V C -0.879 175.226 176.094 0.019 0.000 1.015 18 V CA -0.540 61.768 62.300 0.013 0.000 0.834 18 V CB 1.548 33.377 31.823 0.010 0.000 1.009 18 V HN 0.477 nan 8.190 nan 0.000 0.428 19 V N 3.898 123.827 119.914 0.026 0.000 2.735 19 V HA 0.640 4.760 4.120 -0.000 0.000 0.310 19 V C -1.114 175.005 176.094 0.041 0.000 1.061 19 V CA -0.476 61.844 62.300 0.034 0.000 0.913 19 V CB 2.595 34.444 31.823 0.043 0.000 1.005 19 V HN 0.869 nan 8.190 nan 0.000 0.428 20 D N 4.803 125.227 120.400 0.040 0.000 2.313 20 D HA 0.486 5.126 4.640 -0.000 0.000 0.239 20 D C 0.095 176.433 176.300 0.063 0.000 1.142 20 D CA 0.264 54.291 54.000 0.044 0.000 0.847 20 D CB 1.601 42.420 40.800 0.032 0.000 1.082 20 D HN 0.659 nan 8.370 nan 0.000 0.480 21 V N -0.269 119.699 119.914 0.091 0.000 3.267 21 V HA 0.525 4.645 4.120 -0.000 0.000 0.317 21 V C 0.276 176.444 176.094 0.124 0.000 1.131 21 V CA -1.108 61.275 62.300 0.138 0.000 1.031 21 V CB 1.198 33.188 31.823 0.278 0.000 1.159 21 V HN 0.200 nan 8.190 nan 0.000 0.454 22 K N 1.616 122.102 120.400 0.142 0.000 2.401 22 K HA 0.211 4.531 4.320 -0.000 0.000 0.278 22 K C -1.779 174.900 176.600 0.131 0.000 1.018 22 K CA -0.918 55.435 56.287 0.110 0.000 0.981 22 K CB 0.889 33.438 32.500 0.082 0.000 0.933 22 K HN 0.506 nan 8.250 nan 0.000 0.477 23 P HA -0.264 nan 4.420 nan 0.000 0.212 23 P C 1.304 178.652 177.300 0.079 0.000 1.174 23 P CA 1.651 64.790 63.100 0.065 0.000 0.934 23 P CB 0.000 31.727 31.700 0.045 0.000 0.791 24 G N -1.596 107.254 108.800 0.085 0.000 2.476 24 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 24 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 24 G C 1.602 176.584 174.900 0.136 0.000 1.164 24 G CA 1.007 46.161 45.100 0.090 0.000 0.768 24 G HN 0.313 nan 8.290 nan 0.000 0.560 25 Y N 1.640 121.964 120.300 0.040 0.000 2.298 25 Y HA -0.079 4.470 4.550 -0.000 0.000 0.287 25 Y C 2.730 178.703 175.900 0.123 0.000 1.164 25 Y CA 1.403 59.544 58.100 0.068 0.000 1.229 25 Y CB 0.091 38.580 38.460 0.048 0.000 0.977 25 Y HN 0.273 nan 8.280 nan 0.000 0.538 26 A N -0.321 122.482 122.820 -0.029 0.000 2.063 26 A HA 0.077 4.397 4.320 -0.000 0.000 0.211 26 A C 2.143 179.693 177.584 -0.057 0.000 1.177 26 A CA 0.403 52.371 52.037 -0.116 0.000 0.759 26 A CB -0.312 18.661 19.000 -0.045 0.000 0.857 26 A HN 0.427 nan 8.150 nan 0.000 0.468 27 R N -0.447 120.052 120.500 -0.002 0.000 2.161 27 R HA 0.045 4.385 4.340 -0.000 0.000 0.213 27 R C 0.335 176.644 176.300 0.014 0.000 1.055 27 R CA 1.005 57.108 56.100 0.005 0.000 0.996 27 R CB 0.086 30.398 30.300 0.019 0.000 0.901 27 R HN 0.375 nan 8.270 nan 0.000 0.456 28 N N -1.126 117.599 118.700 0.042 0.000 2.177 28 N HA 0.010 4.750 4.740 -0.000 0.000 0.218 28 N C -0.395 175.198 175.510 0.139 0.000 1.182 28 N CA 0.200 53.292 53.050 0.069 0.000 0.882 28 N CB 0.940 39.470 38.487 0.072 0.000 1.052 28 N HN 0.199 nan 8.380 nan 0.000 0.519 29 Y N 0.103 120.346 120.300 -0.095 0.000 3.326 29 Y HA 0.294 4.844 4.550 -0.000 0.000 0.172 29 Y C 1.603 177.399 175.900 -0.174 0.000 0.896 29 Y CA -0.008 58.017 58.100 -0.125 0.000 1.808 29 Y CB -0.323 38.048 38.460 -0.149 0.000 1.427 29 Y HN -0.247 nan 8.280 nan 0.000 0.334 30 L N 0.280 121.306 121.223 -0.329 0.000 1.933 30 L HA -0.251 4.089 4.340 -0.000 0.000 0.220 30 L C 2.251 178.978 176.870 -0.238 0.000 1.078 30 L CA 1.887 56.503 54.840 -0.373 0.000 0.773 30 L CB -1.044 40.816 42.059 -0.332 0.000 0.890 30 L HN 0.357 nan 8.230 nan 0.000 0.434 31 L N 0.377 121.507 121.223 -0.155 0.000 2.013 31 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 31 L C -0.257 176.557 176.870 -0.093 0.000 1.073 31 L CA 2.276 57.055 54.840 -0.102 0.000 0.753 31 L CB -1.722 40.298 42.059 -0.066 0.000 0.890 31 L HN 0.087 nan 8.230 nan 0.000 0.432 32 P HA -0.142 nan 4.420 nan 0.000 0.215 32 P C 0.917 178.165 177.300 -0.088 0.000 1.157 32 P CA 1.539 64.601 63.100 -0.063 0.000 0.863 32 P CB -0.133 31.548 31.700 -0.032 0.000 0.787 33 R N -0.906 119.504 120.500 -0.149 0.000 2.335 33 R HA 0.271 4.611 4.340 -0.000 0.000 0.223 33 R C 0.683 176.886 176.300 -0.161 0.000 0.940 33 R CA 0.583 56.581 56.100 -0.169 0.000 1.086 33 R CB -0.676 29.458 30.300 -0.277 0.000 1.073 33 R HN 0.146 nan 8.270 nan 0.000 0.504 34 G N 1.763 110.481 108.800 -0.136 0.000 2.370 34 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.295 34 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.295 34 G C 0.306 175.133 174.900 -0.122 0.000 1.045 34 G CA -0.010 45.026 45.100 -0.108 0.000 1.199 34 G HN 0.346 nan 8.290 nan 0.000 0.513 35 L N -1.091 120.041 121.223 -0.151 0.000 2.586 35 L HA 0.637 4.977 4.340 -0.000 0.000 0.204 35 L C 1.510 178.319 176.870 -0.101 0.000 1.053 35 L CA 0.977 55.732 54.840 -0.141 0.000 0.856 35 L CB 0.003 41.937 42.059 -0.208 0.000 1.192 35 L HN 0.643 nan 8.230 nan 0.000 0.484 36 A N -0.434 122.321 122.820 -0.108 0.000 2.486 36 A HA 0.786 5.106 4.320 -0.000 0.000 0.289 36 A C -1.335 176.209 177.584 -0.066 0.000 1.176 36 A CA -0.418 51.574 52.037 -0.074 0.000 0.757 36 A CB 1.969 20.928 19.000 -0.069 0.000 1.337 36 A HN -0.177 nan 8.150 nan 0.000 0.423 37 V N 0.606 120.494 119.914 -0.045 0.000 2.709 37 V HA 0.343 4.463 4.120 -0.000 0.000 0.308 37 V C -0.565 175.514 176.094 -0.026 0.000 1.062 37 V CA -0.644 61.635 62.300 -0.036 0.000 0.901 37 V CB 1.680 33.486 31.823 -0.029 0.000 1.003 37 V HN 0.897 nan 8.190 nan 0.000 0.425 38 L N 4.610 125.819 121.223 -0.023 0.000 2.780 38 L HA 0.163 4.503 4.340 -0.000 0.000 0.275 38 L C 1.035 177.899 176.870 -0.009 0.000 1.153 38 L CA 0.612 55.444 54.840 -0.014 0.000 0.993 38 L CB -0.008 42.044 42.059 -0.011 0.000 1.319 38 L HN 0.849 nan 8.230 nan 0.000 0.479 39 A N 4.376 127.193 122.820 -0.006 0.000 2.981 39 A HA 0.340 4.660 4.320 -0.000 0.000 0.280 39 A C 0.909 178.492 177.584 -0.001 0.000 1.797 39 A CA 0.199 52.234 52.037 -0.003 0.000 1.456 39 A CB -1.289 17.711 19.000 0.000 0.000 1.057 39 A HN 0.850 nan 8.150 nan 0.000 0.602 40 T N -1.725 112.827 114.554 -0.003 0.000 2.788 40 T HA 0.215 4.565 4.350 -0.000 0.000 0.280 40 T C 0.945 175.645 174.700 -0.001 0.000 0.984 40 T CA 0.120 62.219 62.100 -0.001 0.000 0.972 40 T CB 0.777 69.643 68.868 -0.002 0.000 1.039 40 T HN 0.576 nan 8.240 nan 0.000 0.530 41 E N -0.238 119.962 120.200 0.000 0.000 2.265 41 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 41 E C 2.054 178.654 176.600 -0.000 0.000 0.996 41 E CA 0.993 57.394 56.400 0.000 0.000 0.832 41 E CB -0.153 29.547 29.700 0.001 0.000 0.756 41 E HN 0.689 nan 8.360 nan 0.000 0.491 42 S N 0.534 116.233 115.700 -0.001 0.000 2.335 42 S HA -0.116 4.354 4.470 -0.000 0.000 0.217 42 S C 1.667 176.265 174.600 -0.003 0.000 1.032 42 S CA 1.309 59.508 58.200 -0.002 0.000 0.985 42 S CB -0.170 63.028 63.200 -0.003 0.000 0.896 42 S HN 0.315 nan 8.310 nan 0.000 0.445 43 N N 1.742 120.439 118.700 -0.004 0.000 2.309 43 N HA 0.069 4.809 4.740 -0.000 0.000 0.182 43 N C 1.756 177.264 175.510 -0.003 0.000 1.018 43 N CA 0.798 53.845 53.050 -0.004 0.000 0.876 43 N CB -0.665 37.819 38.487 -0.006 0.000 0.972 43 N HN 0.418 nan 8.380 nan 0.000 0.434 44 L N 0.688 121.910 121.223 -0.002 0.000 2.127 44 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 44 L C 2.181 179.051 176.870 -0.000 0.000 1.089 44 L CA 1.056 55.895 54.840 -0.000 0.000 0.757 44 L CB -0.251 41.809 42.059 0.001 0.000 0.899 44 L HN 0.092 nan 8.230 nan 0.000 0.434 45 K N 0.293 120.693 120.400 -0.000 0.000 2.007 45 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 45 K C 2.191 178.791 176.600 -0.001 0.000 1.047 45 K CA 1.407 57.694 56.287 -0.000 0.000 0.937 45 K CB -0.464 32.035 32.500 -0.000 0.000 0.718 45 K HN 0.221 nan 8.250 nan 0.000 0.438 46 A N 1.355 124.174 122.820 -0.002 0.000 2.125 46 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 46 A C 2.099 179.682 177.584 -0.002 0.000 1.156 46 A CA 0.991 53.027 52.037 -0.002 0.000 0.671 46 A CB -0.395 18.603 19.000 -0.003 0.000 0.794 46 A HN 0.192 nan 8.150 nan 0.000 0.459 47 L N -0.506 120.716 121.223 -0.002 0.000 2.131 47 L HA -0.018 4.322 4.340 -0.000 0.000 0.206 47 L C 2.011 178.881 176.870 0.000 0.000 1.087 47 L CA 1.703 56.542 54.840 -0.001 0.000 0.767 47 L CB -0.411 41.648 42.059 -0.001 0.000 0.917 47 L HN 0.292 nan 8.230 nan 0.000 0.441 48 E N -0.006 120.195 120.200 0.001 0.000 2.204 48 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 48 E C 2.177 178.779 176.600 0.002 0.000 0.989 48 E CA 1.090 57.491 56.400 0.002 0.000 0.824 48 E CB -0.380 29.321 29.700 0.002 0.000 0.756 48 E HN 0.595 nan 8.360 nan 0.000 0.477 49 A N 1.836 124.656 122.820 0.001 0.000 1.873 49 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 49 A C 2.160 179.745 177.584 0.002 0.000 1.186 49 A CA 1.051 53.089 52.037 0.002 0.000 0.616 49 A CB -0.335 18.666 19.000 0.001 0.000 0.823 49 A HN 0.058 nan 8.150 nan 0.000 0.442 50 R N -0.434 120.067 120.500 0.001 0.000 2.117 50 R HA -0.147 4.193 4.340 -0.000 0.000 0.243 50 R C 1.947 178.249 176.300 0.003 0.000 1.143 50 R CA 1.537 57.638 56.100 0.001 0.000 0.968 50 R CB -0.613 29.687 30.300 -0.000 0.000 0.863 50 R HN 0.491 nan 8.270 nan 0.000 0.444 51 I N 0.456 121.028 120.570 0.003 0.000 2.141 51 I HA -0.183 3.987 4.170 -0.000 0.000 0.236 51 I C 2.446 178.566 176.117 0.006 0.000 1.071 51 I CA 1.205 62.508 61.300 0.005 0.000 1.345 51 I CB -1.046 36.957 38.000 0.005 0.000 1.066 51 I HN 0.097 nan 8.210 nan 0.000 0.406 52 R N 0.792 121.295 120.500 0.005 0.000 2.103 52 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 52 R C 2.384 178.688 176.300 0.007 0.000 1.142 52 R CA 1.757 57.860 56.100 0.006 0.000 0.960 52 R CB -0.504 29.798 30.300 0.004 0.000 0.858 52 R HN 0.436 nan 8.270 nan 0.000 0.439 53 A N 0.889 123.712 122.820 0.006 0.000 1.829 53 A HA -0.297 4.023 4.320 -0.000 0.000 0.216 53 A C 2.077 179.667 177.584 0.010 0.000 1.207 53 A CA 1.695 53.736 52.037 0.007 0.000 0.622 53 A CB -0.926 18.077 19.000 0.005 0.000 0.846 53 A HN 0.433 nan 8.150 nan 0.000 0.447 54 Q N -0.639 119.167 119.800 0.009 0.000 2.268 54 Q HA -0.192 4.148 4.340 -0.000 0.000 0.210 54 Q C 2.046 178.056 176.000 0.017 0.000 0.988 54 Q CA 1.603 57.414 55.803 0.012 0.000 0.883 54 Q CB -0.339 28.404 28.738 0.009 0.000 0.911 54 Q HN 0.659 nan 8.270 nan 0.000 0.430 55 A N 2.094 124.922 122.820 0.015 0.000 1.821 55 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 55 A C 1.890 179.486 177.584 0.019 0.000 1.214 55 A CA 1.748 53.795 52.037 0.017 0.000 0.608 55 A CB -0.632 18.376 19.000 0.012 0.000 0.862 55 A HN 0.516 nan 8.150 nan 0.000 0.448 56 K N -0.291 120.117 120.400 0.014 0.000 2.515 56 K HA -0.049 4.271 4.320 -0.000 0.000 0.196 56 K C 1.846 178.455 176.600 0.015 0.000 1.038 56 K CA 1.168 57.462 56.287 0.011 0.000 0.967 56 K CB -0.126 32.378 32.500 0.007 0.000 0.780 56 K HN 0.421 nan 8.250 nan 0.000 0.483 57 R N 1.096 121.608 120.500 0.020 0.000 2.075 57 R HA 0.064 4.404 4.340 -0.000 0.000 0.226 57 R C 1.905 178.228 176.300 0.038 0.000 1.114 57 R CA 0.848 56.962 56.100 0.024 0.000 0.972 57 R CB -0.020 30.292 30.300 0.021 0.000 0.869 57 R HN 0.253 nan 8.270 nan 0.000 0.437 58 L N -0.414 120.839 121.223 0.050 0.000 2.477 58 L HA 0.237 4.577 4.340 -0.000 0.000 0.220 58 L C 2.232 179.153 176.870 0.085 0.000 1.106 58 L CA 0.391 55.287 54.840 0.093 0.000 0.851 58 L CB 0.011 42.132 42.059 0.103 0.000 0.994 58 L HN 0.207 nan 8.230 nan 0.000 0.462 59 A N -0.124 122.719 122.820 0.039 0.000 2.067 59 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 59 A C 2.163 179.736 177.584 -0.017 0.000 1.156 59 A CA 1.143 53.183 52.037 0.005 0.000 0.683 59 A CB -0.144 18.859 19.000 0.006 0.000 0.808 59 A HN 0.411 nan 8.150 nan 0.000 0.455 60 E N -0.835 119.365 120.200 -0.001 0.000 2.415 60 E HA 0.062 4.412 4.350 -0.000 0.000 0.197 60 E C 1.979 178.577 176.600 -0.002 0.000 1.007 60 E CA -0.123 56.273 56.400 -0.006 0.000 0.890 60 E CB 0.102 29.804 29.700 0.003 0.000 0.891 60 E HN 0.533 nan 8.360 nan 0.000 0.496 61 R N 0.299 120.811 120.500 0.020 0.000 2.119 61 R HA 0.009 4.349 4.340 -0.000 0.000 0.222 61 R C 2.226 178.528 176.300 0.004 0.000 1.088 61 R CA 0.859 56.990 56.100 0.052 0.000 0.984 61 R CB 0.066 30.434 30.300 0.114 0.000 0.884 61 R HN -0.067 nan 8.270 nan 0.000 0.447 62 K N 0.323 120.632 120.400 -0.151 0.000 2.305 62 K HA 0.061 4.381 4.320 -0.000 0.000 0.199 62 K C 1.640 178.092 176.600 -0.247 0.000 1.047 62 K CA 0.718 56.693 56.287 -0.521 0.000 0.976 62 K CB 0.235 32.229 32.500 -0.844 0.000 0.765 62 K HN 0.088 nan 8.250 nan 0.000 0.474 63 A N 0.622 123.367 122.820 -0.125 0.000 2.119 63 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 63 A C 1.765 179.321 177.584 -0.047 0.000 1.152 63 A CA 1.080 53.073 52.037 -0.074 0.000 0.708 63 A CB -0.128 18.844 19.000 -0.046 0.000 0.805 63 A HN 0.326 nan 8.150 nan 0.000 0.460 64 E N 0.085 120.264 120.200 -0.035 0.000 2.140 64 E HA 0.195 4.545 4.350 -0.000 0.000 0.191 64 E C 1.727 178.325 176.600 -0.003 0.000 0.973 64 E CA 0.984 57.378 56.400 -0.010 0.000 0.829 64 E CB -0.301 29.404 29.700 0.009 0.000 0.781 64 E HN 0.383 nan 8.360 nan 0.000 0.466 65 A N 0.235 123.051 122.820 -0.007 0.000 2.239 65 A HA -0.013 4.307 4.320 -0.000 0.000 0.209 65 A C 1.740 179.319 177.584 -0.008 0.000 1.171 65 A CA 1.029 53.078 52.037 0.020 0.000 0.768 65 A CB -0.380 18.651 19.000 0.052 0.000 0.790 65 A HN 0.169 nan 8.150 nan 0.000 0.478 66 E N -0.667 119.513 120.200 -0.033 0.000 2.318 66 E HA 0.029 4.379 4.350 -0.000 0.000 0.193 66 E C 1.945 178.534 176.600 -0.019 0.000 0.998 66 E CA 0.479 56.859 56.400 -0.032 0.000 0.859 66 E CB 0.089 29.762 29.700 -0.045 0.000 0.812 66 E HN 0.350 nan 8.360 nan 0.000 0.492 67 R N -0.422 120.069 120.500 -0.015 0.000 2.100 67 R HA 0.166 4.506 4.340 -0.000 0.000 0.220 67 R C 1.931 178.221 176.300 -0.017 0.000 1.091 67 R CA 0.692 56.783 56.100 -0.015 0.000 0.986 67 R CB -0.324 29.968 30.300 -0.013 0.000 0.888 67 R HN 0.207 nan 8.270 nan 0.000 0.444 68 L N 0.316 121.533 121.223 -0.011 0.000 2.291 68 L HA 0.003 4.343 4.340 -0.000 0.000 0.214 68 L C 2.019 178.883 176.870 -0.009 0.000 1.120 68 L CA 0.847 55.675 54.840 -0.019 0.000 0.799 68 L CB -0.316 41.739 42.059 -0.007 0.000 0.925 68 L HN 0.081 nan 8.230 nan 0.000 0.446 69 K N 0.562 120.964 120.400 0.003 0.000 2.103 69 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 69 K C 1.946 178.543 176.600 -0.005 0.000 1.052 69 K CA 1.143 57.434 56.287 0.008 0.000 0.945 69 K CB 0.123 32.627 32.500 0.008 0.000 0.722 69 K HN 0.142 nan 8.250 nan 0.000 0.443 70 E N 0.136 120.328 120.200 -0.013 0.000 2.158 70 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 70 E C 1.999 178.584 176.600 -0.025 0.000 0.982 70 E CA 0.992 57.382 56.400 -0.016 0.000 0.823 70 E CB 0.049 29.739 29.700 -0.016 0.000 0.766 70 E HN 0.473 nan 8.360 nan 0.000 0.468 71 I N 0.057 120.606 120.570 -0.036 0.000 2.927 71 I HA -0.091 4.079 4.170 -0.000 0.000 0.268 71 I C 1.356 177.429 176.117 -0.074 0.000 1.153 71 I CA 0.229 61.495 61.300 -0.056 0.000 1.459 71 I CB 0.320 38.282 38.000 -0.065 0.000 1.149 71 I HN -0.026 nan 8.210 nan 0.000 0.443 72 L N 0.875 122.058 121.223 -0.068 0.000 2.552 72 L HA -0.028 4.312 4.340 -0.000 0.000 0.227 72 L C 1.875 178.720 176.870 -0.043 0.000 1.146 72 L CA 1.238 56.033 54.840 -0.075 0.000 0.858 72 L CB -1.092 40.920 42.059 -0.077 0.000 0.969 72 L HN 0.315 nan 8.230 nan 0.000 0.451 73 E N -0.208 119.975 120.200 -0.028 0.000 2.251 73 E HA 0.030 4.380 4.350 -0.000 0.000 0.194 73 E C 1.011 177.601 176.600 -0.016 0.000 0.964 73 E CA 0.297 56.690 56.400 -0.012 0.000 0.868 73 E CB 0.361 30.059 29.700 -0.003 0.000 0.828 73 E HN 0.191 nan 8.360 nan 0.000 0.481 74 N N 0.428 119.113 118.700 -0.026 0.000 2.451 74 N HA 0.162 4.902 4.740 -0.000 0.000 0.264 74 N C -1.146 174.344 175.510 -0.033 0.000 1.167 74 N CA 0.018 53.054 53.050 -0.023 0.000 0.898 74 N CB 0.823 39.298 38.487 -0.020 0.000 1.176 74 N HN 0.049 nan 8.380 nan 0.000 0.507 75 L N 0.255 121.453 121.223 -0.043 0.000 2.513 75 L HA 0.352 4.692 4.340 -0.000 0.000 0.261 75 L C -0.335 176.511 176.870 -0.040 0.000 0.945 75 L CA -0.506 54.301 54.840 -0.055 0.000 0.848 75 L CB 1.860 43.845 42.059 -0.122 0.000 1.334 75 L HN 0.054 nan 8.230 nan 0.000 0.407 76 T N 2.029 116.574 114.554 -0.014 0.000 2.875 76 T HA 0.521 4.871 4.350 -0.000 0.000 0.284 76 T C -0.253 174.461 174.700 0.023 0.000 0.995 76 T CA -0.641 61.461 62.100 0.003 0.000 1.060 76 T CB 1.130 70.003 68.868 0.009 0.000 0.967 76 T HN 0.646 nan 8.240 nan 0.000 0.476 77 L N 4.303 125.543 121.223 0.028 0.000 2.287 77 L HA 0.346 4.686 4.340 -0.000 0.000 0.280 77 L C 0.344 177.245 176.870 0.050 0.000 1.055 77 L CA -0.656 54.215 54.840 0.053 0.000 0.863 77 L CB 0.540 42.623 42.059 0.040 0.000 1.245 77 L HN 1.062 nan 8.230 nan 0.000 0.432 78 T N 2.214 116.801 114.554 0.055 0.000 2.761 78 T HA 0.415 4.765 4.350 -0.000 0.000 0.296 78 T C -0.003 174.716 174.700 0.031 0.000 0.934 78 T CA -0.622 61.498 62.100 0.033 0.000 1.091 78 T CB 0.945 69.827 68.868 0.023 0.000 0.896 78 T HN 0.261 nan 8.240 nan 0.000 0.515 79 I N 5.327 125.915 120.570 0.029 0.000 2.359 79 I HA 0.311 4.481 4.170 -0.000 0.000 0.284 79 I C -2.544 173.584 176.117 0.019 0.000 1.018 79 I CA -3.193 58.124 61.300 0.029 0.000 1.173 79 I CB 1.156 39.182 38.000 0.043 0.000 1.326 79 I HN 0.415 nan 8.210 nan 0.000 0.462 80 P HA 0.177 nan 4.420 nan 0.000 0.256 80 P C -0.230 177.069 177.300 -0.002 0.000 1.688 80 P CA 0.187 63.286 63.100 -0.002 0.000 1.162 80 P CB 0.325 32.018 31.700 -0.011 0.000 1.870 81 V N 2.648 122.566 119.914 0.006 0.000 3.177 81 V HA 0.501 4.621 4.120 -0.000 0.000 0.319 81 V C 0.664 176.749 176.094 -0.015 0.000 1.125 81 V CA -1.142 61.165 62.300 0.010 0.000 1.029 81 V CB 2.022 33.871 31.823 0.044 0.000 1.119 81 V HN 0.219 nan 8.190 nan 0.000 0.452 82 R N 0.359 120.841 120.500 -0.030 0.000 2.536 82 R HA 0.796 5.136 4.340 -0.000 0.000 0.279 82 R C -0.764 175.578 176.300 0.069 0.000 1.001 82 R CA -0.050 55.967 56.100 -0.140 0.000 1.027 82 R CB 1.557 31.580 30.300 -0.462 0.000 1.096 82 R HN 1.031 nan 8.270 nan 0.000 0.502 83 A N 1.378 124.269 122.820 0.119 0.000 2.589 83 A HA 0.485 4.805 4.320 -0.000 0.000 0.296 83 A C 0.064 177.879 177.584 0.385 0.000 1.062 83 A CA -0.337 51.913 52.037 0.354 0.000 0.686 83 A CB 1.374 20.472 19.000 0.163 0.000 1.282 83 A HN 0.830 nan 8.150 nan 0.000 0.404 84 G N -0.128 108.876 108.800 0.341 0.000 2.699 84 G HA2 0.244 4.204 3.960 -0.000 0.000 0.214 84 G HA3 0.244 4.204 3.960 -0.000 0.000 0.214 84 G C 0.567 175.543 174.900 0.127 0.000 1.350 84 G CA 1.573 46.808 45.100 0.225 0.000 0.873 84 G HN 0.643 nan 8.290 nan 0.000 0.570 85 E N -1.808 118.439 120.200 0.078 0.000 2.489 85 E HA 0.155 4.505 4.350 -0.000 0.000 0.208 85 E C 1.938 178.566 176.600 0.047 0.000 0.814 85 E CA 0.749 57.181 56.400 0.054 0.000 1.348 85 E CB 0.838 30.560 29.700 0.038 0.000 1.334 85 E HN 0.346 nan 8.360 nan 0.000 0.672 86 T N 0.382 114.965 114.554 0.049 0.000 3.313 86 T HA 0.220 4.570 4.350 -0.000 0.000 0.266 86 T C 0.528 175.266 174.700 0.063 0.000 0.987 86 T CA 0.022 62.151 62.100 0.049 0.000 1.086 86 T CB 1.183 70.074 68.868 0.039 0.000 1.159 86 T HN -0.167 nan 8.240 nan 0.000 0.450 87 K N 1.137 121.569 120.400 0.053 0.000 2.087 87 K HA 0.494 4.814 4.320 -0.000 0.000 0.255 87 K C -0.569 176.075 176.600 0.073 0.000 0.988 87 K CA -0.667 55.653 56.287 0.054 0.000 0.915 87 K CB 0.944 33.459 32.500 0.024 0.000 1.043 87 K HN 0.055 nan 8.250 nan 0.000 0.457 88 I N 2.454 123.074 120.570 0.083 0.000 2.581 88 I HA -0.040 4.130 4.170 -0.000 0.000 0.288 88 I C 1.282 177.477 176.117 0.129 0.000 1.047 88 I CA 0.144 61.519 61.300 0.126 0.000 1.374 88 I CB 0.185 38.251 38.000 0.111 0.000 1.423 88 I HN 0.630 nan 8.210 nan 0.000 0.549 89 Y N 4.455 124.767 120.300 0.019 0.000 2.194 89 Y HA -0.145 4.405 4.550 -0.000 0.000 0.239 89 Y C 2.190 178.099 175.900 0.014 0.000 1.040 89 Y CA 2.200 60.309 58.100 0.015 0.000 1.036 89 Y CB -1.051 37.417 38.460 0.012 0.000 0.992 89 Y HN 0.704 nan 8.280 nan 0.000 0.486 90 G N -1.269 107.660 108.800 0.215 0.000 2.950 90 G HA2 0.029 3.989 3.960 -0.000 0.000 0.190 90 G HA3 0.029 3.989 3.960 -0.000 0.000 0.190 90 G C -0.422 174.521 174.900 0.071 0.000 1.458 90 G CA 1.203 46.371 45.100 0.113 0.000 0.800 90 G HN 0.454 nan 8.290 nan 0.000 0.685 91 S N -2.822 112.916 115.700 0.064 0.000 2.815 91 S HA 0.155 4.625 4.470 -0.000 0.000 0.307 91 S C -1.328 173.298 174.600 0.042 0.000 0.710 91 S CA -0.098 58.130 58.200 0.047 0.000 0.706 91 S CB 0.224 63.442 63.200 0.030 0.000 0.933 91 S HN 1.359 nan 8.310 nan 0.000 0.561 92 V N 6.546 126.486 119.914 0.043 0.000 2.350 92 V HA 0.856 4.976 4.120 -0.000 0.000 0.276 92 V C 0.629 176.742 176.094 0.030 0.000 1.028 92 V CA 0.962 63.287 62.300 0.041 0.000 0.860 92 V CB 0.796 32.651 31.823 0.054 0.000 0.990 92 V HN 1.125 nan 8.190 nan 0.000 0.453 93 T N 4.261 118.831 114.554 0.028 0.000 2.923 93 T HA 0.614 4.964 4.350 -0.000 0.000 0.282 93 T C 1.275 175.993 174.700 0.030 0.000 1.137 93 T CA 0.040 62.153 62.100 0.023 0.000 0.958 93 T CB 0.888 69.767 68.868 0.019 0.000 1.961 93 T HN 1.016 nan 8.240 nan 0.000 0.586 94 A N -0.085 122.754 122.820 0.032 0.000 2.169 94 A HA 0.164 4.484 4.320 -0.000 0.000 0.212 94 A C 2.213 179.825 177.584 0.047 0.000 1.153 94 A CA 0.550 52.614 52.037 0.045 0.000 0.756 94 A CB -0.706 18.323 19.000 0.049 0.000 0.813 94 A HN 0.756 nan 8.150 nan 0.000 0.471 95 K N -0.062 120.360 120.400 0.037 0.000 2.067 95 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 95 K C 0.872 177.491 176.600 0.032 0.000 1.048 95 K CA 1.106 57.413 56.287 0.033 0.000 0.954 95 K CB -0.159 32.358 32.500 0.027 0.000 0.737 95 K HN 0.253 nan 8.250 nan 0.000 0.444 96 D N 0.925 121.344 120.400 0.032 0.000 2.354 96 D HA -0.123 4.517 4.640 -0.000 0.000 0.216 96 D C 1.561 177.882 176.300 0.034 0.000 0.970 96 D CA 0.872 54.891 54.000 0.032 0.000 0.905 96 D CB 0.147 40.968 40.800 0.034 0.000 0.903 96 D HN 0.144 nan 8.370 nan 0.000 0.508 97 I N 0.429 121.021 120.570 0.037 0.000 2.726 97 I HA 0.003 4.173 4.170 -0.000 0.000 0.243 97 I C 2.422 178.554 176.117 0.026 0.000 1.082 97 I CA 0.393 61.715 61.300 0.038 0.000 1.447 97 I CB -1.403 36.625 38.000 0.046 0.000 1.250 97 I HN -0.159 nan 8.210 nan 0.000 0.453 98 A N 0.296 123.132 122.820 0.026 0.000 2.125 98 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 98 A C 2.240 179.832 177.584 0.014 0.000 1.156 98 A CA 1.557 53.600 52.037 0.011 0.000 0.671 98 A CB -0.582 18.437 19.000 0.031 0.000 0.794 98 A HN 0.533 nan 8.150 nan 0.000 0.459 99 E N -0.328 119.885 120.200 0.021 0.000 2.024 99 E HA 0.056 4.406 4.350 -0.000 0.000 0.190 99 E C 2.081 178.693 176.600 0.019 0.000 0.974 99 E CA 0.665 57.077 56.400 0.019 0.000 0.810 99 E CB -0.170 29.541 29.700 0.020 0.000 0.775 99 E HN 0.485 nan 8.360 nan 0.000 0.453 100 A N 0.674 123.507 122.820 0.023 0.000 2.172 100 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 100 A C 1.900 179.511 177.584 0.045 0.000 1.154 100 A CA 0.601 52.652 52.037 0.024 0.000 0.701 100 A CB -0.247 18.767 19.000 0.024 0.000 0.789 100 A HN 0.314 nan 8.150 nan 0.000 0.465 101 L N -1.110 120.143 121.223 0.049 0.000 2.202 101 L HA 0.098 4.438 4.340 -0.000 0.000 0.205 101 L C 2.468 179.387 176.870 0.082 0.000 1.083 101 L CA 2.141 57.028 54.840 0.078 0.000 0.790 101 L CB -0.500 41.566 42.059 0.012 0.000 0.942 101 L HN 0.284 nan 8.230 nan 0.000 0.452 102 S N -1.161 114.561 115.700 0.037 0.000 2.481 102 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 102 S C 2.053 176.670 174.600 0.028 0.000 0.996 102 S CA 0.726 58.944 58.200 0.028 0.000 0.942 102 S CB -0.063 63.145 63.200 0.013 0.000 0.768 102 S HN 0.456 nan 8.310 nan 0.000 0.520 103 R N 0.119 120.631 120.500 0.020 0.000 2.062 103 R HA 0.196 4.536 4.340 -0.000 0.000 0.218 103 R C 2.567 178.839 176.300 -0.046 0.000 1.161 103 R CA 0.816 56.911 56.100 -0.007 0.000 0.994 103 R CB -0.475 29.818 30.300 -0.012 0.000 0.888 103 R HN 0.401 nan 8.270 nan 0.000 0.442 104 Q N -0.524 119.231 119.800 -0.074 0.000 2.308 104 Q HA -0.205 4.135 4.340 -0.000 0.000 0.209 104 Q C 0.685 176.352 176.000 -0.556 0.000 0.985 104 Q CA 1.734 57.371 55.803 -0.277 0.000 0.881 104 Q CB 0.081 28.660 28.738 -0.264 0.000 0.917 104 Q HN 0.525 nan 8.270 nan 0.000 0.443 105 H N -4.024 115.037 119.070 -0.016 0.000 1.837 105 H HA 0.282 4.838 4.556 -0.000 0.000 0.168 105 H C 0.914 176.232 175.328 -0.017 0.000 0.966 105 H CA 0.369 56.407 56.048 -0.017 0.000 1.037 105 H CB 0.990 30.740 29.762 -0.021 0.000 1.008 105 H HN 0.171 nan 8.280 nan 0.000 0.340 106 G N 0.519 109.392 108.800 0.122 0.000 2.321 106 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.174 106 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.174 106 G C -0.380 174.540 174.900 0.033 0.000 1.008 106 G CA -0.156 44.976 45.100 0.054 0.000 0.739 106 G HN 0.281 nan 8.290 nan 0.000 0.502 107 I N 2.750 123.338 120.570 0.030 0.000 2.533 107 I HA 0.539 4.709 4.170 -0.000 0.000 0.284 107 I C 0.277 176.375 176.117 -0.032 0.000 1.109 107 I CA 0.212 61.499 61.300 -0.021 0.000 1.412 107 I CB 0.856 38.815 38.000 -0.068 0.000 1.396 107 I HN 0.030 nan 8.210 nan 0.000 0.543 108 T N 9.580 124.115 114.554 -0.032 0.000 2.811 108 T HA 0.504 4.854 4.350 -0.000 0.000 0.309 108 T C -0.036 174.640 174.700 -0.040 0.000 1.005 108 T CA -0.326 61.761 62.100 -0.022 0.000 0.955 108 T CB -0.290 68.578 68.868 -0.000 0.000 0.970 108 T HN 0.519 nan 8.240 nan 0.000 0.496 109 I N -0.402 120.134 120.570 -0.055 0.000 2.865 109 I HA 0.662 4.832 4.170 -0.000 0.000 0.302 109 I C -1.245 174.909 176.117 0.062 0.000 1.140 109 I CA -1.203 60.054 61.300 -0.072 0.000 1.021 109 I CB 2.421 40.179 38.000 -0.404 0.000 1.233 109 I HN 0.225 nan 8.210 nan 0.000 0.427 110 D N 6.748 127.283 120.400 0.225 0.000 2.198 110 D HA 0.359 4.999 4.640 -0.000 0.000 0.245 110 D C -1.794 174.650 176.300 0.240 0.000 1.079 110 D CA -1.319 52.796 54.000 0.191 0.000 0.854 110 D CB 2.259 43.149 40.800 0.149 0.000 1.148 110 D HN 0.405 nan 8.370 nan 0.000 0.456 111 P HA -0.102 nan 4.420 nan 0.000 0.231 111 P C 0.846 178.194 177.300 0.079 0.000 1.158 111 P CA 0.666 63.833 63.100 0.113 0.000 0.763 111 P CB 0.656 32.397 31.700 0.067 0.000 0.805 112 K N 0.359 120.797 120.400 0.063 0.000 2.044 112 K HA 0.038 4.358 4.320 -0.000 0.000 0.204 112 K C 2.111 178.684 176.600 -0.045 0.000 1.045 112 K CA 0.895 57.188 56.287 0.011 0.000 0.951 112 K CB -0.437 32.067 32.500 0.007 0.000 0.738 112 K HN 0.157 nan 8.250 nan 0.000 0.443 113 R N 1.191 121.637 120.500 -0.090 0.000 2.148 113 R HA 0.016 4.356 4.340 -0.000 0.000 0.227 113 R C 1.326 177.331 176.300 -0.493 0.000 1.103 113 R CA 0.135 56.018 56.100 -0.362 0.000 0.983 113 R CB -1.091 28.841 30.300 -0.613 0.000 0.874 113 R HN 0.170 nan 8.270 nan 0.000 0.451 114 L N 2.699 123.831 121.223 -0.152 0.000 2.597 114 L HA 0.072 4.412 4.340 -0.000 0.000 0.271 114 L C 0.052 176.924 176.870 0.004 0.000 1.157 114 L CA -0.200 54.700 54.840 0.099 0.000 0.928 114 L CB 0.418 42.666 42.059 0.315 0.000 1.216 114 L HN 0.102 nan 8.230 nan 0.000 0.481 115 A N 6.838 129.644 122.820 -0.023 0.000 2.897 115 A HA 0.373 4.693 4.320 -0.000 0.000 0.287 115 A C -0.530 177.056 177.584 0.003 0.000 1.748 115 A CA 0.035 52.057 52.037 -0.024 0.000 1.397 115 A CB -0.575 18.407 19.000 -0.029 0.000 1.049 115 A HN 0.583 nan 8.150 nan 0.000 0.592 116 L N 1.249 122.472 121.223 0.001 0.000 2.611 116 L HA 0.379 4.719 4.340 -0.000 0.000 0.260 116 L C 0.361 177.227 176.870 -0.007 0.000 0.924 116 L CA -0.052 54.787 54.840 -0.002 0.000 0.901 116 L CB 1.621 43.685 42.059 0.008 0.000 1.369 116 L HN 0.685 nan 8.230 nan 0.000 0.415 117 E N 2.309 122.499 120.200 -0.016 0.000 2.372 117 E HA 0.129 4.479 4.350 -0.000 0.000 0.201 117 E C 0.115 176.703 176.600 -0.019 0.000 0.938 117 E CA -0.303 56.088 56.400 -0.015 0.000 0.944 117 E CB 0.323 30.012 29.700 -0.017 0.000 0.937 117 E HN 0.421 nan 8.360 nan 0.000 0.495 118 K N 2.547 122.929 120.400 -0.030 0.000 2.383 118 K HA 0.145 4.465 4.320 -0.000 0.000 0.286 118 K C -2.235 174.343 176.600 -0.036 0.000 1.051 118 K CA -2.075 54.188 56.287 -0.040 0.000 0.974 118 K CB 0.560 33.021 32.500 -0.064 0.000 0.968 118 K HN -0.085 nan 8.250 nan 0.000 0.475 119 P HA 0.077 nan 4.420 nan 0.000 0.263 119 P C -0.601 176.687 177.300 -0.020 0.000 1.601 119 P CA -0.110 62.981 63.100 -0.014 0.000 1.161 119 P CB -0.120 31.576 31.700 -0.007 0.000 1.730 120 I N 2.480 123.034 120.570 -0.026 0.000 3.085 120 I HA -0.182 3.988 4.170 -0.000 0.000 0.302 120 I C 1.319 177.441 176.117 0.008 0.000 1.234 120 I CA 0.947 62.227 61.300 -0.033 0.000 1.396 120 I CB -0.146 37.849 38.000 -0.007 0.000 1.385 120 I HN 0.310 nan 8.210 nan 0.000 0.533 121 K N 6.388 126.790 120.400 0.004 0.000 2.934 121 K HA 0.295 4.615 4.320 -0.000 0.000 0.210 121 K C -0.263 176.366 176.600 0.049 0.000 1.122 121 K CA -0.204 56.099 56.287 0.027 0.000 1.033 121 K CB 0.516 33.022 32.500 0.009 0.000 0.779 121 K HN 0.678 nan 8.250 nan 0.000 0.459 122 E N 0.701 120.954 120.200 0.088 0.000 2.383 122 E HA 0.258 4.608 4.350 -0.000 0.000 0.275 122 E C -1.686 175.037 176.600 0.204 0.000 0.918 122 E CA -0.858 55.626 56.400 0.139 0.000 0.764 122 E CB 1.719 31.515 29.700 0.160 0.000 1.252 122 E HN 0.177 nan 8.360 nan 0.000 0.449 123 L N 2.453 123.764 121.223 0.148 0.000 2.379 123 L HA 0.762 5.102 4.340 -0.000 0.000 0.269 123 L C 0.184 177.072 176.870 0.030 0.000 1.084 123 L CA 0.759 55.659 54.840 0.100 0.000 0.802 123 L CB 1.004 43.103 42.059 0.066 0.000 1.175 123 L HN 0.807 nan 8.230 nan 0.000 0.448 124 G N 2.767 111.525 108.800 -0.070 0.000 2.331 124 G HA2 0.055 4.015 3.960 -0.000 0.000 0.402 124 G HA3 0.055 4.015 3.960 -0.000 0.000 0.402 124 G C -1.682 172.964 174.900 -0.423 0.000 1.275 124 G CA -0.200 44.754 45.100 -0.244 0.000 1.003 124 G HN 0.840 nan 8.290 nan 0.000 0.500 125 E N -0.255 119.615 120.200 -0.549 0.000 2.207 125 E HA 0.759 5.109 4.350 -0.000 0.000 0.270 125 E C -1.440 174.730 176.600 -0.716 0.000 0.927 125 E CA -0.710 55.413 56.400 -0.462 0.000 0.799 125 E CB 2.050 31.630 29.700 -0.200 0.000 1.172 125 E HN 0.654 nan 8.360 nan 0.000 0.404 126 Y N -0.082 120.227 120.300 0.015 0.000 2.705 126 Y HA 0.497 5.047 4.550 -0.000 0.000 0.332 126 Y C -0.403 175.507 175.900 0.016 0.000 1.157 126 Y CA -1.285 56.824 58.100 0.016 0.000 1.091 126 Y CB 2.122 40.592 38.460 0.017 0.000 1.301 126 Y HN 0.228 nan 8.280 nan 0.000 0.488 127 V N 3.016 123.050 119.914 0.201 0.000 2.266 127 V HA 0.278 4.398 4.120 -0.000 0.000 0.271 127 V C 0.004 176.157 176.094 0.099 0.000 1.032 127 V CA -0.574 61.794 62.300 0.113 0.000 0.806 127 V CB 0.173 32.043 31.823 0.078 0.000 1.052 127 V HN 0.566 nan 8.190 nan 0.000 0.449 128 L N 2.956 124.236 121.223 0.096 0.000 2.475 128 L HA 0.483 4.823 4.340 -0.000 0.000 0.212 128 L C 0.527 177.442 176.870 0.075 0.000 1.204 128 L CA 0.273 55.160 54.840 0.079 0.000 0.843 128 L CB 0.705 42.815 42.059 0.085 0.000 1.360 128 L HN 0.548 nan 8.230 nan 0.000 0.527 129 T N -0.907 113.696 114.554 0.082 0.000 3.172 129 T HA 0.310 4.660 4.350 -0.000 0.000 0.320 129 T C -1.521 173.257 174.700 0.130 0.000 1.085 129 T CA -0.482 61.671 62.100 0.088 0.000 1.052 129 T CB 1.125 70.022 68.868 0.048 0.000 1.107 129 T HN 0.267 nan 8.240 nan 0.000 0.458 130 Y N 2.251 122.559 120.300 0.013 0.000 2.446 130 Y HA 0.583 5.133 4.550 -0.000 0.000 0.338 130 Y C -0.223 175.687 175.900 0.016 0.000 1.055 130 Y CA -0.941 57.166 58.100 0.013 0.000 1.101 130 Y CB 1.301 39.769 38.460 0.013 0.000 1.221 130 Y HN 0.431 nan 8.280 nan 0.000 0.460 131 K N 7.328 127.383 120.400 -0.576 0.000 2.562 131 K HA 0.255 4.575 4.320 -0.000 0.000 0.206 131 K C -2.427 173.940 176.600 -0.388 0.000 1.033 131 K CA -1.569 54.518 56.287 -0.334 0.000 1.029 131 K CB 1.289 33.647 32.500 -0.237 0.000 1.393 131 K HN 0.455 nan 8.250 nan 0.000 0.539 132 P HA -0.077 nan 4.420 nan 0.000 0.217 132 P C -0.235 177.124 177.300 0.099 0.000 1.154 132 P CA 0.894 64.049 63.100 0.093 0.000 0.841 132 P CB 0.258 32.131 31.700 0.289 0.000 0.790 133 H N -1.697 117.373 119.070 -0.001 0.000 2.572 133 H HA 0.308 4.864 4.556 -0.000 0.000 0.359 133 H C -1.843 173.472 175.328 -0.021 0.000 1.134 133 H CA -2.218 53.827 56.048 -0.005 0.000 1.187 133 H CB 1.568 31.337 29.762 0.011 0.000 1.597 133 H HN -0.269 nan 8.280 nan 0.000 0.524 134 P HA -0.151 nan 4.420 nan 0.000 0.218 134 P C 0.217 177.477 177.300 -0.066 0.000 1.148 134 P CA 1.504 64.487 63.100 -0.195 0.000 0.822 134 P CB 0.292 31.837 31.700 -0.259 0.000 0.784 135 E N -1.645 118.577 120.200 0.036 0.000 2.538 135 E HA 0.179 4.529 4.350 -0.000 0.000 0.207 135 E C -0.406 176.285 176.600 0.152 0.000 1.002 135 E CA 0.020 56.488 56.400 0.113 0.000 0.952 135 E CB 0.341 30.117 29.700 0.127 0.000 1.031 135 E HN -0.099 nan 8.360 nan 0.000 0.476 136 V N 2.766 122.795 119.914 0.192 0.000 2.467 136 V HA 0.306 4.426 4.120 -0.000 0.000 0.260 136 V C -2.505 173.652 176.094 0.104 0.000 0.963 136 V CA -1.565 60.807 62.300 0.120 0.000 0.856 136 V CB 0.791 32.658 31.823 0.073 0.000 1.087 136 V HN 0.123 nan 8.190 nan 0.000 0.467 137 P HA 0.490 nan 4.420 nan 0.000 0.274 137 P C -0.566 176.782 177.300 0.081 0.000 1.256 137 P CA -0.208 62.932 63.100 0.067 0.000 0.795 137 P CB 1.007 32.731 31.700 0.040 0.000 1.038 138 I N 0.368 121.003 120.570 0.107 0.000 2.534 138 I HA 0.206 4.376 4.170 -0.000 0.000 0.286 138 I C -0.464 175.711 176.117 0.097 0.000 1.094 138 I CA -0.856 60.504 61.300 0.099 0.000 1.055 138 I CB 1.987 40.057 38.000 0.116 0.000 1.225 138 I HN 0.112 nan 8.210 nan 0.000 0.435 139 Q N 4.670 124.508 119.800 0.063 0.000 2.348 139 Q HA 0.262 4.602 4.340 -0.000 0.000 0.251 139 Q C -0.709 175.320 176.000 0.048 0.000 1.113 139 Q CA -0.159 55.679 55.803 0.057 0.000 0.902 139 Q CB 0.684 29.448 28.738 0.043 0.000 1.333 139 Q HN 0.410 nan 8.270 nan 0.000 0.457 140 L N 3.774 125.032 121.223 0.059 0.000 2.295 140 L HA 0.217 4.557 4.340 -0.000 0.000 0.288 140 L C -0.391 176.503 176.870 0.040 0.000 1.079 140 L CA 0.139 54.999 54.840 0.034 0.000 0.830 140 L CB 0.273 42.350 42.059 0.030 0.000 1.200 140 L HN 0.389 nan 8.230 nan 0.000 0.438 141 K N 3.266 123.681 120.400 0.025 0.000 2.489 141 K HA 0.258 4.578 4.320 -0.000 0.000 0.278 141 K C -0.511 176.114 176.600 0.041 0.000 1.000 141 K CA -0.069 56.237 56.287 0.032 0.000 1.012 141 K CB 0.666 33.174 32.500 0.013 0.000 0.903 141 K HN 0.493 nan 8.250 nan 0.000 0.485 142 V N 0.794 120.745 119.914 0.061 0.000 3.093 142 V HA 0.420 4.540 4.120 -0.000 0.000 0.320 142 V C 0.137 176.250 176.094 0.032 0.000 1.093 142 V CA -0.727 61.619 62.300 0.076 0.000 1.016 142 V CB 1.766 33.687 31.823 0.164 0.000 1.096 142 V HN 0.809 nan 8.190 nan 0.000 0.452 143 S N 0.583 116.303 115.700 0.034 0.000 2.751 143 S HA 0.173 4.643 4.470 -0.000 0.000 0.148 143 S C -0.878 173.730 174.600 0.012 0.000 1.057 143 S CA -0.354 57.843 58.200 -0.005 0.000 1.103 143 S CB 0.198 63.397 63.200 -0.002 0.000 1.709 143 S HN 0.496 nan 8.310 nan 0.000 0.484 144 V N 3.572 123.506 119.914 0.034 0.000 2.400 144 V HA 0.189 4.309 4.120 -0.000 0.000 0.263 144 V C 0.796 176.906 176.094 0.026 0.000 1.026 144 V CA 0.238 62.572 62.300 0.057 0.000 1.077 144 V CB 0.079 31.977 31.823 0.124 0.000 1.054 144 V HN 0.550 nan 8.190 nan 0.000 0.477 145 V N 0.000 119.925 119.914 0.018 0.000 2.409 145 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 145 V CA 0.000 62.304 62.300 0.006 0.000 1.235 145 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556