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 3d5d_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 1.681 122.093 120.400 0.020 0.000 2.322 2 K HA 0.645 4.965 4.320 0.000 0.000 0.283 2 K C -0.449 176.158 176.600 0.012 0.000 1.042 2 K CA -0.623 55.674 56.287 0.017 0.000 0.958 2 K CB 1.036 33.544 32.500 0.013 0.000 0.984 2 K HN 0.533 nan 8.250 nan 0.000 0.473 3 V N -0.324 119.597 119.914 0.012 0.000 3.160 3 V HA 0.642 4.762 4.120 0.000 0.000 0.310 3 V C -1.211 174.884 176.094 0.001 0.000 1.181 3 V CA -1.271 61.030 62.300 0.002 0.000 1.047 3 V CB 1.741 33.562 31.823 -0.005 0.000 1.068 3 V HN 0.822 nan 8.190 nan 0.000 0.441 4 I N 3.113 123.677 120.570 -0.008 0.000 2.420 4 I HA 0.552 4.722 4.170 0.000 0.000 0.282 4 I C -0.486 175.621 176.117 -0.016 0.000 1.019 4 I CA -0.794 60.501 61.300 -0.008 0.000 1.130 4 I CB 1.207 39.202 38.000 -0.008 0.000 1.262 4 I HN 0.816 nan 8.210 nan 0.000 0.454 5 L N 6.422 127.638 121.223 -0.011 0.000 2.281 5 L HA 0.485 4.825 4.340 0.000 0.000 0.285 5 L C -0.014 176.845 176.870 -0.017 0.000 1.074 5 L CA -0.602 54.227 54.840 -0.018 0.000 0.817 5 L CB 0.569 42.624 42.059 -0.006 0.000 1.168 5 L HN 0.698 nan 8.230 nan 0.000 0.434 6 L N 0.813 122.020 121.223 -0.026 0.000 3.029 6 L HA 0.682 5.022 4.340 0.000 0.000 0.231 6 L C -0.229 176.627 176.870 -0.024 0.000 1.327 6 L CA -0.178 54.649 54.840 -0.022 0.000 1.166 6 L CB -0.197 41.847 42.059 -0.025 0.000 1.532 6 L HN 0.826 nan 8.230 nan 0.000 0.473 7 E N 0.750 120.938 120.200 -0.019 0.000 2.537 7 E HA 0.319 4.669 4.350 0.000 0.000 0.301 7 E C -2.986 173.611 176.600 -0.006 0.000 0.990 7 E CA -1.169 55.221 56.400 -0.018 0.000 0.828 7 E CB 1.881 31.562 29.700 -0.032 0.000 1.243 7 E HN -0.020 nan 8.360 nan 0.000 0.414 8 P HA 0.046 nan 4.420 nan 0.000 0.257 8 P C -0.560 176.751 177.300 0.019 0.000 1.227 8 P CA 0.464 63.570 63.100 0.009 0.000 0.981 8 P CB -0.079 31.625 31.700 0.007 0.000 1.044 9 L N 3.632 124.873 121.223 0.029 0.000 2.282 9 L HA 0.183 4.523 4.340 0.000 0.000 0.288 9 L C 1.829 178.733 176.870 0.058 0.000 1.033 9 L CA -0.853 54.019 54.840 0.053 0.000 0.807 9 L CB 1.314 43.415 42.059 0.070 0.000 1.209 9 L HN 0.201 nan 8.230 nan 0.000 0.423 10 E N 2.064 122.302 120.200 0.063 0.000 2.012 10 E HA -0.285 4.065 4.350 0.000 0.000 0.211 10 E C 1.266 177.894 176.600 0.047 0.000 1.029 10 E CA 1.764 58.193 56.400 0.049 0.000 0.867 10 E CB -0.237 29.492 29.700 0.049 0.000 0.790 10 E HN 0.688 nan 8.360 nan 0.000 0.482 11 N N 0.419 119.152 118.700 0.055 0.000 2.166 11 N HA -0.125 4.615 4.740 0.000 0.000 0.186 11 N C 1.681 177.221 175.510 0.051 0.000 1.019 11 N CA 0.777 53.851 53.050 0.040 0.000 0.856 11 N CB -0.059 38.441 38.487 0.021 0.000 0.993 11 N HN -0.004 nan 8.380 nan 0.000 0.426 12 L N -1.211 120.061 121.223 0.082 0.000 1.960 12 L HA 0.275 4.615 4.340 0.000 0.000 0.209 12 L C 1.538 178.440 176.870 0.052 0.000 1.090 12 L CA 1.867 56.757 54.840 0.083 0.000 0.759 12 L CB -1.793 40.334 42.059 0.113 0.000 0.892 12 L HN 0.364 nan 8.230 nan 0.000 0.436 13 G N -1.880 106.947 108.800 0.046 0.000 2.325 13 G HA2 0.222 4.182 3.960 0.000 0.000 0.295 13 G HA3 0.222 4.182 3.960 0.000 0.000 0.295 13 G C -1.666 173.249 174.900 0.024 0.000 1.274 13 G CA -0.594 44.524 45.100 0.030 0.000 0.857 13 G HN 0.120 nan 8.290 nan 0.000 0.499 14 D N -0.612 119.798 120.400 0.017 0.000 2.433 14 D HA 0.462 5.102 4.640 0.000 0.000 0.255 14 D C 0.929 177.234 176.300 0.008 0.000 1.226 14 D CA -0.228 53.778 54.000 0.011 0.000 1.015 14 D CB 1.196 42.001 40.800 0.008 0.000 1.091 14 D HN 0.256 nan 8.370 nan 0.000 0.527 15 V N 0.045 119.961 119.914 0.003 0.000 2.872 15 V HA 0.352 4.472 4.120 0.000 0.000 0.307 15 V C 1.662 177.757 176.094 0.000 0.000 1.072 15 V CA 1.070 63.370 62.300 -0.001 0.000 1.148 15 V CB 0.502 32.322 31.823 -0.004 0.000 0.954 15 V HN 0.916 nan 8.190 nan 0.000 0.490 16 G N 2.636 111.435 108.800 -0.001 0.000 2.225 16 G HA2 -0.232 3.728 3.960 0.000 0.000 0.254 16 G HA3 -0.232 3.728 3.960 0.000 0.000 0.254 16 G C 0.234 175.135 174.900 0.003 0.000 0.988 16 G CA 0.335 45.435 45.100 -0.000 0.000 0.625 16 G HN 0.682 nan 8.290 nan 0.000 0.527 17 Q N -0.467 119.336 119.800 0.006 0.000 2.443 17 Q HA 0.552 4.892 4.340 0.000 0.000 0.232 17 Q C -0.216 175.790 176.000 0.010 0.000 1.026 17 Q CA -0.037 55.772 55.803 0.009 0.000 0.924 17 Q CB 1.822 30.568 28.738 0.013 0.000 1.256 17 Q HN 0.228 nan 8.270 nan 0.000 0.519 18 V N 1.973 121.894 119.914 0.012 0.000 2.380 18 V HA 0.369 4.489 4.120 0.000 0.000 0.286 18 V C -0.882 175.223 176.094 0.019 0.000 1.015 18 V CA -0.541 61.767 62.300 0.013 0.000 0.834 18 V CB 1.547 33.376 31.823 0.010 0.000 1.009 18 V HN 0.477 nan 8.190 nan 0.000 0.428 19 V N 3.893 123.823 119.914 0.026 0.000 2.735 19 V HA 0.639 4.759 4.120 0.000 0.000 0.310 19 V C -1.119 175.000 176.094 0.041 0.000 1.061 19 V CA -0.476 61.845 62.300 0.034 0.000 0.913 19 V CB 2.594 34.443 31.823 0.043 0.000 1.005 19 V HN 0.868 nan 8.190 nan 0.000 0.428 20 D N 4.802 125.226 120.400 0.040 0.000 2.313 20 D HA 0.485 5.125 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 0.266 54.293 54.000 0.044 0.000 0.847 20 D CB 1.602 42.421 40.800 0.032 0.000 1.082 20 D HN 0.660 nan 8.370 nan 0.000 0.480 21 V N -0.261 119.707 119.914 0.091 0.000 3.267 21 V HA 0.524 4.644 4.120 0.000 0.000 0.317 21 V C 0.278 176.447 176.094 0.124 0.000 1.131 21 V CA -1.105 61.279 62.300 0.139 0.000 1.031 21 V CB 1.200 33.191 31.823 0.279 0.000 1.159 21 V HN 0.201 nan 8.190 nan 0.000 0.454 22 K N 1.637 122.123 120.400 0.143 0.000 2.448 22 K HA 0.208 4.528 4.320 0.000 0.000 0.278 22 K C -1.778 174.901 176.600 0.131 0.000 1.009 22 K CA -0.910 55.444 56.287 0.111 0.000 0.995 22 K CB 0.882 33.431 32.500 0.082 0.000 0.917 22 K HN 0.508 nan 8.250 nan 0.000 0.481 23 P HA -0.264 nan 4.420 nan 0.000 0.212 23 P C 1.305 178.652 177.300 0.079 0.000 1.174 23 P CA 1.653 64.793 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 -1.592 107.258 108.800 0.085 0.000 2.476 24 G HA2 -0.338 3.622 3.960 0.000 0.000 0.218 24 G HA3 -0.338 3.622 3.960 0.000 0.000 0.218 24 G C 1.602 176.583 174.900 0.136 0.000 1.164 24 G CA 1.017 46.171 45.100 0.090 0.000 0.768 24 G HN 0.313 nan 8.290 nan 0.000 0.560 25 Y N 1.647 121.971 120.300 0.039 0.000 2.298 25 Y HA -0.086 4.464 4.550 0.000 0.000 0.287 25 Y C 2.735 178.708 175.900 0.122 0.000 1.164 25 Y CA 1.420 59.560 58.100 0.067 0.000 1.229 25 Y CB 0.087 38.575 38.460 0.047 0.000 0.977 25 Y HN 0.274 nan 8.280 nan 0.000 0.538 26 A N -0.319 122.483 122.820 -0.029 0.000 2.063 26 A HA 0.075 4.395 4.320 0.000 0.000 0.211 26 A C 2.146 179.696 177.584 -0.057 0.000 1.177 26 A CA 0.415 52.383 52.037 -0.116 0.000 0.759 26 A CB -0.315 18.658 19.000 -0.045 0.000 0.857 26 A HN 0.428 nan 8.150 nan 0.000 0.468 27 R N -0.461 120.038 120.500 -0.002 0.000 2.161 27 R HA 0.046 4.386 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 0.999 57.101 56.100 0.005 0.000 0.996 27 R CB 0.087 30.398 30.300 0.018 0.000 0.901 27 R HN 0.375 nan 8.270 nan 0.000 0.456 28 N N -1.132 117.593 118.700 0.042 0.000 2.177 28 N HA 0.010 4.750 4.740 0.000 0.000 0.218 28 N C -0.398 175.196 175.510 0.139 0.000 1.182 28 N CA 0.197 53.289 53.050 0.069 0.000 0.882 28 N CB 0.937 39.468 38.487 0.072 0.000 1.052 28 N HN 0.198 nan 8.380 nan 0.000 0.519 29 Y N 0.115 120.358 120.300 -0.095 0.000 3.326 29 Y HA 0.294 4.844 4.550 -0.000 0.000 0.172 29 Y C 1.609 177.405 175.900 -0.174 0.000 0.896 29 Y CA -0.007 58.018 58.100 -0.124 0.000 1.808 29 Y CB -0.328 38.043 38.460 -0.148 0.000 1.427 29 Y HN -0.248 nan 8.280 nan 0.000 0.334 30 L N 0.292 121.319 121.223 -0.327 0.000 1.933 30 L HA -0.255 4.085 4.340 0.000 0.000 0.220 30 L C 2.254 178.981 176.870 -0.238 0.000 1.078 30 L CA 1.896 56.513 54.840 -0.372 0.000 0.773 30 L CB -1.051 40.809 42.059 -0.332 0.000 0.890 30 L HN 0.360 nan 8.230 nan 0.000 0.434 31 L N 0.374 121.504 121.223 -0.155 0.000 2.013 31 L HA -0.142 4.198 4.340 0.000 0.000 0.212 31 L C -0.256 176.558 176.870 -0.093 0.000 1.073 31 L CA 2.275 57.053 54.840 -0.102 0.000 0.753 31 L CB -1.718 40.301 42.059 -0.066 0.000 0.890 31 L HN 0.087 nan 8.230 nan 0.000 0.432 32 P HA -0.140 nan 4.420 nan 0.000 0.215 32 P C 0.917 178.164 177.300 -0.088 0.000 1.157 32 P CA 1.533 64.595 63.100 -0.063 0.000 0.863 32 P CB -0.129 31.551 31.700 -0.033 0.000 0.787 33 R N -0.917 119.493 120.500 -0.150 0.000 2.335 33 R HA 0.273 4.613 4.340 0.000 0.000 0.223 33 R C 0.680 176.883 176.300 -0.161 0.000 0.940 33 R CA 0.582 56.579 56.100 -0.170 0.000 1.086 33 R CB -0.662 29.471 30.300 -0.279 0.000 1.073 33 R HN 0.145 nan 8.270 nan 0.000 0.504 34 G N 1.765 110.483 108.800 -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 0.306 175.132 174.900 -0.122 0.000 1.045 34 G CA -0.013 45.022 45.100 -0.108 0.000 1.199 34 G HN 0.345 nan 8.290 nan 0.000 0.513 35 L N -1.100 120.032 121.223 -0.151 0.000 2.600 35 L HA 0.637 4.977 4.340 0.000 0.000 0.213 35 L C 1.511 178.321 176.870 -0.101 0.000 1.045 35 L CA 0.977 55.733 54.840 -0.140 0.000 0.863 35 L CB 0.004 41.938 42.059 -0.208 0.000 1.189 35 L HN 0.643 nan 8.230 nan 0.000 0.484 36 A N -0.433 122.322 122.820 -0.108 0.000 2.486 36 A HA 0.786 5.106 4.320 0.000 0.000 0.289 36 A C -1.332 176.213 177.584 -0.065 0.000 1.176 36 A CA -0.419 51.574 52.037 -0.074 0.000 0.757 36 A CB 1.967 20.926 19.000 -0.069 0.000 1.337 36 A HN -0.177 nan 8.150 nan 0.000 0.423 37 V N 0.593 120.480 119.914 -0.045 0.000 2.789 37 V HA 0.343 4.463 4.120 0.000 0.000 0.311 37 V C -0.568 175.510 176.094 -0.026 0.000 1.073 37 V CA -0.643 61.635 62.300 -0.036 0.000 0.921 37 V CB 1.682 33.488 31.823 -0.029 0.000 1.009 37 V HN 0.897 nan 8.190 nan 0.000 0.426 38 L N 4.601 125.810 121.223 -0.023 0.000 2.780 38 L HA 0.164 4.504 4.340 0.000 0.000 0.275 38 L C 1.036 177.901 176.870 -0.009 0.000 1.153 38 L CA 0.613 55.444 54.840 -0.014 0.000 0.993 38 L CB -0.005 42.048 42.059 -0.011 0.000 1.319 38 L HN 0.849 nan 8.230 nan 0.000 0.479 39 A N 4.374 127.190 122.820 -0.006 0.000 2.981 39 A HA 0.338 4.658 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 0.201 52.236 52.037 -0.003 0.000 1.456 39 A CB -1.296 17.704 19.000 0.000 0.000 1.057 39 A HN 0.850 nan 8.150 nan 0.000 0.602 40 T N -1.726 112.827 114.554 -0.003 0.000 2.788 40 T HA 0.213 4.563 4.350 0.000 0.000 0.280 40 T C 0.944 175.643 174.700 -0.001 0.000 0.984 40 T CA 0.118 62.217 62.100 -0.001 0.000 0.972 40 T CB 0.780 69.646 68.868 -0.002 0.000 1.039 40 T HN 0.578 nan 8.240 nan 0.000 0.530 41 E N -0.232 119.968 120.200 0.000 0.000 2.265 41 E HA -0.152 4.198 4.350 0.000 0.000 0.196 41 E C 2.045 178.645 176.600 -0.000 0.000 0.996 41 E CA 0.997 57.397 56.400 0.000 0.000 0.832 41 E CB -0.149 29.551 29.700 0.001 0.000 0.756 41 E HN 0.690 nan 8.360 nan 0.000 0.491 42 S N 0.525 116.224 115.700 -0.001 0.000 2.335 42 S HA -0.112 4.358 4.470 0.000 0.000 0.217 42 S C 1.665 176.264 174.600 -0.003 0.000 1.032 42 S CA 1.279 59.478 58.200 -0.002 0.000 0.985 42 S CB -0.168 63.031 63.200 -0.003 0.000 0.896 42 S HN 0.314 nan 8.310 nan 0.000 0.445 43 N N 1.771 120.469 118.700 -0.004 0.000 2.309 43 N HA 0.065 4.805 4.740 0.000 0.000 0.182 43 N C 1.757 177.266 175.510 -0.003 0.000 1.018 43 N CA 0.812 53.859 53.050 -0.004 0.000 0.876 43 N CB -0.672 37.811 38.487 -0.006 0.000 0.972 43 N HN 0.419 nan 8.380 nan 0.000 0.434 44 L N 0.685 121.907 121.223 -0.002 0.000 2.127 44 L HA -0.137 4.203 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 1.054 55.893 54.840 -0.000 0.000 0.757 44 L CB -0.249 41.810 42.059 0.001 0.000 0.899 44 L HN 0.092 nan 8.230 nan 0.000 0.434 45 K N 0.283 120.683 120.400 -0.000 0.000 2.007 45 K HA -0.025 4.295 4.320 0.000 0.000 0.206 45 K C 2.192 178.792 176.600 -0.001 0.000 1.047 45 K CA 1.401 57.688 56.287 -0.000 0.000 0.937 45 K CB -0.456 32.044 32.500 -0.000 0.000 0.718 45 K HN 0.221 nan 8.250 nan 0.000 0.438 46 A N 1.354 124.173 122.820 -0.002 0.000 2.070 46 A HA -0.129 4.191 4.320 0.000 0.000 0.220 46 A C 2.100 179.683 177.584 -0.002 0.000 1.159 46 A CA 0.991 53.027 52.037 -0.002 0.000 0.656 46 A CB -0.395 18.603 19.000 -0.003 0.000 0.800 46 A HN 0.192 nan 8.150 nan 0.000 0.453 47 L N -0.497 120.725 121.223 -0.002 0.000 2.131 47 L HA -0.019 4.321 4.340 0.000 0.000 0.206 47 L C 2.012 178.883 176.870 0.000 0.000 1.087 47 L CA 1.706 56.545 54.840 -0.001 0.000 0.767 47 L CB -0.412 41.646 42.059 -0.001 0.000 0.917 47 L HN 0.292 nan 8.230 nan 0.000 0.441 48 E N 0.001 120.201 120.200 0.001 0.000 2.204 48 E HA -0.138 4.212 4.350 0.000 0.000 0.194 48 E C 2.177 178.778 176.600 0.002 0.000 0.989 48 E CA 1.095 57.496 56.400 0.002 0.000 0.824 48 E CB -0.383 29.318 29.700 0.002 0.000 0.756 48 E HN 0.597 nan 8.360 nan 0.000 0.477 49 A N 1.822 124.642 122.820 0.001 0.000 1.873 49 A HA -0.158 4.162 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 1.042 53.080 52.037 0.002 0.000 0.616 49 A CB -0.331 18.670 19.000 0.001 0.000 0.823 49 A HN 0.057 nan 8.150 nan 0.000 0.442 50 R N -0.425 120.076 120.500 0.001 0.000 2.103 50 R HA -0.146 4.194 4.340 0.000 0.000 0.242 50 R C 1.949 178.251 176.300 0.003 0.000 1.142 50 R CA 1.538 57.638 56.100 0.001 0.000 0.960 50 R CB -0.612 29.688 30.300 -0.000 0.000 0.858 50 R HN 0.491 nan 8.270 nan 0.000 0.439 51 I N 0.457 121.029 120.570 0.003 0.000 2.141 51 I HA -0.185 3.985 4.170 0.000 0.000 0.236 51 I C 2.444 178.565 176.117 0.006 0.000 1.071 51 I CA 1.209 62.512 61.300 0.005 0.000 1.345 51 I CB -1.044 36.959 38.000 0.005 0.000 1.066 51 I HN 0.097 nan 8.210 nan 0.000 0.406 52 R N 0.793 121.296 120.500 0.005 0.000 2.103 52 R HA -0.166 4.174 4.340 0.000 0.000 0.242 52 R C 2.386 178.690 176.300 0.007 0.000 1.142 52 R CA 1.760 57.863 56.100 0.006 0.000 0.960 52 R CB -0.503 29.799 30.300 0.004 0.000 0.858 52 R HN 0.438 nan 8.270 nan 0.000 0.439 53 A N 0.875 123.698 122.820 0.006 0.000 1.829 53 A HA -0.295 4.025 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 1.685 53.726 52.037 0.007 0.000 0.622 53 A CB -0.920 18.083 19.000 0.005 0.000 0.846 53 A HN 0.431 nan 8.150 nan 0.000 0.447 54 Q N -0.632 119.174 119.800 0.009 0.000 2.268 54 Q HA -0.191 4.149 4.340 0.000 0.000 0.210 54 Q C 2.048 178.058 176.000 0.017 0.000 0.988 54 Q CA 1.602 57.412 55.803 0.012 0.000 0.883 54 Q CB -0.341 28.403 28.738 0.009 0.000 0.911 54 Q HN 0.657 nan 8.270 nan 0.000 0.430 55 A N 2.110 124.939 122.820 0.015 0.000 1.821 55 A HA -0.207 4.113 4.320 0.000 0.000 0.215 55 A C 1.891 179.486 177.584 0.019 0.000 1.214 55 A CA 1.766 53.813 52.037 0.017 0.000 0.608 55 A CB -0.642 18.366 19.000 0.012 0.000 0.862 55 A HN 0.518 nan 8.150 nan 0.000 0.448 56 K N -0.291 120.118 120.400 0.014 0.000 2.574 56 K HA -0.051 4.269 4.320 0.000 0.000 0.193 56 K C 1.841 178.450 176.600 0.015 0.000 1.035 56 K CA 1.177 57.471 56.287 0.011 0.000 0.982 56 K CB -0.125 32.379 32.500 0.007 0.000 0.795 56 K HN 0.424 nan 8.250 nan 0.000 0.491 57 R N 1.084 121.596 120.500 0.020 0.000 2.075 57 R HA 0.068 4.408 4.340 0.000 0.000 0.226 57 R C 1.911 178.233 176.300 0.038 0.000 1.114 57 R CA 0.823 56.937 56.100 0.024 0.000 0.972 57 R CB -0.016 30.296 30.300 0.021 0.000 0.869 57 R HN 0.251 nan 8.270 nan 0.000 0.437 58 L N -0.388 120.865 121.223 0.050 0.000 2.477 58 L HA 0.236 4.576 4.340 0.000 0.000 0.220 58 L C 2.237 179.159 176.870 0.086 0.000 1.106 58 L CA 0.399 55.295 54.840 0.093 0.000 0.851 58 L CB 0.000 42.121 42.059 0.103 0.000 0.994 58 L HN 0.209 nan 8.230 nan 0.000 0.462 59 A N -0.123 122.721 122.820 0.039 0.000 2.067 59 A HA -0.148 4.172 4.320 0.000 0.000 0.217 59 A C 2.162 179.736 177.584 -0.017 0.000 1.156 59 A CA 1.157 53.197 52.037 0.005 0.000 0.683 59 A CB -0.148 18.855 19.000 0.006 0.000 0.808 59 A HN 0.413 nan 8.150 nan 0.000 0.455 60 E N -0.855 119.344 120.200 -0.001 0.000 2.415 60 E HA 0.065 4.415 4.350 0.000 0.000 0.197 60 E C 1.975 178.574 176.600 -0.002 0.000 1.007 60 E CA -0.128 56.269 56.400 -0.006 0.000 0.890 60 E CB 0.105 29.807 29.700 0.003 0.000 0.891 60 E HN 0.533 nan 8.360 nan 0.000 0.496 61 R N 0.295 120.808 120.500 0.021 0.000 2.119 61 R HA 0.012 4.352 4.340 0.000 0.000 0.222 61 R C 2.223 178.526 176.300 0.005 0.000 1.088 61 R CA 0.854 56.985 56.100 0.053 0.000 0.984 61 R CB 0.068 30.437 30.300 0.115 0.000 0.884 61 R HN -0.068 nan 8.270 nan 0.000 0.447 62 K N 0.328 120.637 120.400 -0.152 0.000 2.305 62 K HA 0.062 4.382 4.320 0.000 0.000 0.199 62 K C 1.631 178.082 176.600 -0.248 0.000 1.047 62 K CA 0.717 56.689 56.287 -0.525 0.000 0.976 62 K CB 0.237 32.227 32.500 -0.851 0.000 0.765 62 K HN 0.087 nan 8.250 nan 0.000 0.474 63 A N 0.614 123.358 122.820 -0.126 0.000 2.119 63 A HA -0.067 4.253 4.320 0.000 0.000 0.216 63 A C 1.762 179.317 177.584 -0.047 0.000 1.152 63 A CA 1.066 53.059 52.037 -0.074 0.000 0.708 63 A CB -0.124 18.849 19.000 -0.046 0.000 0.805 63 A HN 0.327 nan 8.150 nan 0.000 0.460 64 E N 0.071 120.250 120.200 -0.035 0.000 2.190 64 E HA 0.199 4.549 4.350 0.000 0.000 0.191 64 E C 1.725 178.324 176.600 -0.002 0.000 0.978 64 E CA 0.978 57.372 56.400 -0.010 0.000 0.839 64 E CB -0.296 29.410 29.700 0.009 0.000 0.787 64 E HN 0.382 nan 8.360 nan 0.000 0.473 65 A N 0.236 123.052 122.820 -0.007 0.000 2.239 65 A HA -0.013 4.308 4.320 0.000 0.000 0.209 65 A C 1.742 179.322 177.584 -0.007 0.000 1.171 65 A CA 1.029 53.078 52.037 0.020 0.000 0.768 65 A CB -0.377 18.654 19.000 0.051 0.000 0.790 65 A HN 0.169 nan 8.150 nan 0.000 0.478 66 E N -0.673 119.508 120.200 -0.033 0.000 2.318 66 E HA 0.029 4.379 4.350 0.000 0.000 0.193 66 E C 1.944 178.533 176.600 -0.019 0.000 0.998 66 E CA 0.481 56.861 56.400 -0.032 0.000 0.859 66 E CB 0.090 29.763 29.700 -0.045 0.000 0.812 66 E HN 0.348 nan 8.360 nan 0.000 0.492 67 R N -0.434 120.057 120.500 -0.015 0.000 2.100 67 R HA 0.170 4.510 4.340 0.000 0.000 0.220 67 R C 1.924 178.214 176.300 -0.017 0.000 1.091 67 R CA 0.682 56.773 56.100 -0.015 0.000 0.986 67 R CB -0.312 29.980 30.300 -0.013 0.000 0.888 67 R HN 0.207 nan 8.270 nan 0.000 0.444 68 L N 0.313 121.529 121.223 -0.011 0.000 2.313 68 L HA 0.006 4.346 4.340 0.000 0.000 0.214 68 L C 2.015 178.880 176.870 -0.009 0.000 1.119 68 L CA 0.838 55.667 54.840 -0.019 0.000 0.809 68 L CB -0.314 41.741 42.059 -0.006 0.000 0.933 68 L HN 0.080 nan 8.230 nan 0.000 0.449 69 K N 0.574 120.976 120.400 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 1.148 57.440 56.287 0.007 0.000 0.945 69 K CB 0.121 32.626 32.500 0.008 0.000 0.722 69 K HN 0.142 nan 8.250 nan 0.000 0.443 70 E N 0.133 120.325 120.200 -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 0.993 57.383 56.400 -0.016 0.000 0.823 70 E CB 0.051 29.741 29.700 -0.016 0.000 0.766 70 E HN 0.474 nan 8.360 nan 0.000 0.468 71 I N 0.045 120.593 120.570 -0.036 0.000 2.927 71 I HA -0.090 4.080 4.170 0.000 0.000 0.268 71 I C 1.355 177.428 176.117 -0.075 0.000 1.153 71 I CA 0.223 61.490 61.300 -0.056 0.000 1.459 71 I CB 0.323 38.284 38.000 -0.065 0.000 1.149 71 I HN -0.026 nan 8.210 nan 0.000 0.443 72 L N 0.878 122.060 121.223 -0.068 0.000 2.552 72 L HA -0.028 4.312 4.340 0.000 0.000 0.227 72 L C 1.879 178.723 176.870 -0.043 0.000 1.146 72 L CA 1.245 56.039 54.840 -0.076 0.000 0.858 72 L CB -1.089 40.924 42.059 -0.077 0.000 0.969 72 L HN 0.315 nan 8.230 nan 0.000 0.451 73 E N -0.215 119.968 120.200 -0.029 0.000 2.251 73 E HA 0.030 4.380 4.350 0.000 0.000 0.194 73 E C 1.013 177.603 176.600 -0.017 0.000 0.964 73 E CA 0.298 56.691 56.400 -0.013 0.000 0.868 73 E CB 0.360 30.058 29.700 -0.004 0.000 0.828 73 E HN 0.191 nan 8.360 nan 0.000 0.481 74 N N 0.423 119.108 118.700 -0.026 0.000 2.451 74 N HA 0.161 4.901 4.740 0.000 0.000 0.264 74 N C -1.148 174.343 175.510 -0.033 0.000 1.167 74 N CA 0.017 53.053 53.050 -0.023 0.000 0.898 74 N CB 0.822 39.297 38.487 -0.020 0.000 1.176 74 N HN 0.049 nan 8.380 nan 0.000 0.507 75 L N 0.271 121.469 121.223 -0.043 0.000 2.513 75 L HA 0.354 4.694 4.340 0.000 0.000 0.261 75 L C -0.322 176.524 176.870 -0.040 0.000 0.945 75 L CA -0.508 54.299 54.840 -0.055 0.000 0.848 75 L CB 1.862 43.847 42.059 -0.122 0.000 1.334 75 L HN 0.054 nan 8.230 nan 0.000 0.407 76 T N 2.037 116.583 114.554 -0.014 0.000 2.875 76 T HA 0.519 4.869 4.350 0.000 0.000 0.284 76 T C -0.250 174.464 174.700 0.023 0.000 0.995 76 T CA -0.639 61.463 62.100 0.003 0.000 1.060 76 T CB 1.120 69.993 68.868 0.008 0.000 0.967 76 T HN 0.644 nan 8.240 nan 0.000 0.476 77 L N 4.313 125.553 121.223 0.028 0.000 2.287 77 L HA 0.345 4.685 4.340 0.000 0.000 0.280 77 L C 0.357 177.257 176.870 0.050 0.000 1.055 77 L CA -0.659 54.212 54.840 0.052 0.000 0.863 77 L CB 0.538 42.621 42.059 0.040 0.000 1.245 77 L HN 1.062 nan 8.230 nan 0.000 0.432 78 T N 2.189 116.775 114.554 0.055 0.000 2.761 78 T HA 0.408 4.758 4.350 0.000 0.000 0.296 78 T C 0.005 174.723 174.700 0.031 0.000 0.934 78 T CA -0.615 61.504 62.100 0.033 0.000 1.091 78 T CB 0.906 69.788 68.868 0.023 0.000 0.896 78 T HN 0.261 nan 8.240 nan 0.000 0.515 79 I N 5.375 125.962 120.570 0.029 0.000 2.359 79 I HA 0.310 4.480 4.170 0.000 0.000 0.284 79 I C -2.537 173.591 176.117 0.019 0.000 1.018 79 I CA -3.196 58.121 61.300 0.029 0.000 1.173 79 I CB 1.136 39.162 38.000 0.043 0.000 1.326 79 I HN 0.415 nan 8.210 nan 0.000 0.462 80 P HA 0.173 nan 4.420 nan 0.000 0.256 80 P C -0.225 177.074 177.300 -0.002 0.000 1.688 80 P CA 0.192 63.291 63.100 -0.002 0.000 1.162 80 P CB 0.315 32.008 31.700 -0.011 0.000 1.870 81 V N 2.654 122.572 119.914 0.006 0.000 3.177 81 V HA 0.500 4.620 4.120 0.000 0.000 0.319 81 V C 0.672 176.757 176.094 -0.015 0.000 1.125 81 V CA -1.140 61.167 62.300 0.011 0.000 1.029 81 V CB 2.018 33.868 31.823 0.044 0.000 1.119 81 V HN 0.220 nan 8.190 nan 0.000 0.452 82 R N 0.359 120.842 120.500 -0.030 0.000 2.536 82 R HA 0.797 5.137 4.340 0.000 0.000 0.279 82 R C -0.762 175.578 176.300 0.067 0.000 1.001 82 R CA -0.048 55.968 56.100 -0.139 0.000 1.027 82 R CB 1.560 31.584 30.300 -0.461 0.000 1.096 82 R HN 1.031 nan 8.270 nan 0.000 0.502 83 A N 1.344 124.233 122.820 0.116 0.000 2.589 83 A HA 0.484 4.804 4.320 0.000 0.000 0.296 83 A C 0.061 177.876 177.584 0.385 0.000 1.062 83 A CA -0.335 51.913 52.037 0.352 0.000 0.686 83 A CB 1.363 20.460 19.000 0.162 0.000 1.282 83 A HN 0.829 nan 8.150 nan 0.000 0.404 84 G N -0.132 108.874 108.800 0.343 0.000 2.699 84 G HA2 0.245 4.205 3.960 0.000 0.000 0.214 84 G HA3 0.245 4.205 3.960 0.000 0.000 0.214 84 G C 0.566 175.542 174.900 0.127 0.000 1.350 84 G CA 1.575 46.811 45.100 0.226 0.000 0.873 84 G HN 0.643 nan 8.290 nan 0.000 0.570 85 E N -1.804 118.443 120.200 0.078 0.000 2.489 85 E HA 0.154 4.504 4.350 0.000 0.000 0.208 85 E C 1.939 178.567 176.600 0.047 0.000 0.814 85 E CA 0.746 57.178 56.400 0.054 0.000 1.348 85 E CB 0.840 30.563 29.700 0.038 0.000 1.334 85 E HN 0.347 nan 8.360 nan 0.000 0.672 86 T N 0.378 114.961 114.554 0.049 0.000 3.313 86 T HA 0.220 4.570 4.350 0.000 0.000 0.266 86 T C 0.530 175.268 174.700 0.063 0.000 0.987 86 T CA 0.024 62.154 62.100 0.049 0.000 1.086 86 T CB 1.185 70.077 68.868 0.040 0.000 1.159 86 T HN -0.167 nan 8.240 nan 0.000 0.450 87 K N 1.143 121.575 120.400 0.053 0.000 2.087 87 K HA 0.495 4.815 4.320 0.000 0.000 0.255 87 K C -0.570 176.074 176.600 0.073 0.000 0.988 87 K CA -0.670 55.650 56.287 0.054 0.000 0.915 87 K CB 0.960 33.475 32.500 0.024 0.000 1.043 87 K HN 0.054 nan 8.250 nan 0.000 0.457 88 I N 2.470 123.090 120.570 0.083 0.000 2.638 88 I HA -0.042 4.128 4.170 0.000 0.000 0.286 88 I C 1.289 177.484 176.117 0.130 0.000 1.088 88 I CA 0.153 61.529 61.300 0.126 0.000 1.397 88 I CB 0.180 38.247 38.000 0.111 0.000 1.414 88 I HN 0.632 nan 8.210 nan 0.000 0.566 89 Y N 4.445 124.757 120.300 0.019 0.000 2.122 89 Y HA -0.147 4.403 4.550 0.000 0.000 0.249 89 Y C 2.189 178.098 175.900 0.014 0.000 1.070 89 Y CA 2.204 60.313 58.100 0.014 0.000 1.059 89 Y CB -1.050 37.418 38.460 0.012 0.000 0.988 89 Y HN 0.704 nan 8.280 nan 0.000 0.480 90 G N -1.279 107.650 108.800 0.214 0.000 2.950 90 G HA2 0.033 3.993 3.960 0.000 0.000 0.190 90 G HA3 0.033 3.993 3.960 0.000 0.000 0.190 90 G C -0.425 174.517 174.900 0.071 0.000 1.458 90 G CA 1.195 46.363 45.100 0.113 0.000 0.800 90 G HN 0.452 nan 8.290 nan 0.000 0.685 91 S N -2.815 112.923 115.700 0.063 0.000 2.815 91 S HA 0.154 4.624 4.470 0.000 0.000 0.307 91 S C -1.323 173.302 174.600 0.042 0.000 0.710 91 S CA -0.101 58.127 58.200 0.047 0.000 0.706 91 S CB 0.222 63.440 63.200 0.030 0.000 0.933 91 S HN 1.355 nan 8.310 nan 0.000 0.561 92 V N 6.535 126.475 119.914 0.043 0.000 2.370 92 V HA 0.857 4.977 4.120 0.000 0.000 0.279 92 V C 0.628 176.740 176.094 0.030 0.000 1.029 92 V CA 0.968 63.292 62.300 0.041 0.000 0.870 92 V CB 0.802 32.657 31.823 0.053 0.000 0.984 92 V HN 1.125 nan 8.190 nan 0.000 0.451 93 T N 4.252 118.823 114.554 0.028 0.000 2.923 93 T HA 0.616 4.966 4.350 0.000 0.000 0.282 93 T C 1.270 175.988 174.700 0.030 0.000 1.137 93 T CA 0.034 62.147 62.100 0.022 0.000 0.958 93 T CB 0.893 69.773 68.868 0.019 0.000 1.961 93 T HN 1.016 nan 8.240 nan 0.000 0.586 94 A N -0.092 122.747 122.820 0.032 0.000 2.169 94 A HA 0.164 4.484 4.320 0.000 0.000 0.212 94 A C 2.208 179.820 177.584 0.047 0.000 1.153 94 A CA 0.551 52.615 52.037 0.045 0.000 0.756 94 A CB -0.707 18.322 19.000 0.049 0.000 0.813 94 A HN 0.755 nan 8.150 nan 0.000 0.471 95 K N -0.081 120.341 120.400 0.037 0.000 2.067 95 K HA -0.050 4.270 4.320 0.000 0.000 0.203 95 K C 0.860 177.479 176.600 0.032 0.000 1.048 95 K CA 1.091 57.398 56.287 0.033 0.000 0.954 95 K CB -0.148 32.368 32.500 0.027 0.000 0.737 95 K HN 0.254 nan 8.250 nan 0.000 0.444 96 D N 0.938 121.357 120.400 0.032 0.000 2.354 96 D HA -0.121 4.519 4.640 0.000 0.000 0.216 96 D C 1.566 177.887 176.300 0.034 0.000 0.970 96 D CA 0.866 54.885 54.000 0.032 0.000 0.905 96 D CB 0.151 40.971 40.800 0.034 0.000 0.903 96 D HN 0.142 nan 8.370 nan 0.000 0.508 97 I N 0.468 121.060 120.570 0.037 0.000 2.726 97 I HA -0.001 4.169 4.170 0.000 0.000 0.243 97 I C 2.423 178.555 176.117 0.026 0.000 1.082 97 I CA 0.399 61.722 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 0.276 123.112 122.820 0.026 0.000 2.125 98 A HA -0.201 4.119 4.320 0.000 0.000 0.219 98 A C 2.239 179.831 177.584 0.014 0.000 1.156 98 A CA 1.545 53.589 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 0.534 nan 8.150 nan 0.000 0.459 99 E N -0.347 119.865 120.200 0.021 0.000 2.024 99 E HA 0.064 4.414 4.350 0.000 0.000 0.190 99 E C 2.080 178.692 176.600 0.020 0.000 0.974 99 E CA 0.654 57.065 56.400 0.019 0.000 0.810 99 E CB -0.163 29.549 29.700 0.020 0.000 0.775 99 E HN 0.484 nan 8.360 nan 0.000 0.453 100 A N 0.681 123.515 122.820 0.023 0.000 2.172 100 A HA -0.085 4.235 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 0.590 52.642 52.037 0.024 0.000 0.701 100 A CB -0.244 18.771 19.000 0.025 0.000 0.789 100 A HN 0.312 nan 8.150 nan 0.000 0.465 101 L N -1.091 120.162 121.223 0.050 0.000 2.162 101 L HA 0.095 4.435 4.340 0.000 0.000 0.205 101 L C 2.469 179.389 176.870 0.083 0.000 1.086 101 L CA 2.149 57.036 54.840 0.079 0.000 0.778 101 L CB -0.502 41.565 42.059 0.012 0.000 0.928 101 L HN 0.284 nan 8.230 nan 0.000 0.446 102 S N -1.169 114.553 115.700 0.037 0.000 2.481 102 S HA -0.044 4.426 4.470 0.000 0.000 0.231 102 S C 2.051 176.668 174.600 0.028 0.000 0.996 102 S CA 0.724 58.941 58.200 0.029 0.000 0.942 102 S CB -0.068 63.140 63.200 0.013 0.000 0.768 102 S HN 0.456 nan 8.310 nan 0.000 0.520 103 R N 0.107 120.619 120.500 0.021 0.000 2.062 103 R HA 0.197 4.537 4.340 0.000 0.000 0.218 103 R C 2.566 178.838 176.300 -0.046 0.000 1.161 103 R CA 0.804 56.900 56.100 -0.007 0.000 0.994 103 R CB -0.471 29.822 30.300 -0.011 0.000 0.888 103 R HN 0.401 nan 8.270 nan 0.000 0.442 104 Q N -0.522 119.235 119.800 -0.073 0.000 2.308 104 Q HA -0.204 4.136 4.340 0.000 0.000 0.209 104 Q C 0.691 176.358 176.000 -0.555 0.000 0.985 104 Q CA 1.734 57.372 55.803 -0.275 0.000 0.881 104 Q CB 0.083 28.665 28.738 -0.261 0.000 0.917 104 Q HN 0.525 nan 8.270 nan 0.000 0.443 105 H N -4.013 115.047 119.070 -0.016 0.000 1.837 105 H HA 0.283 4.839 4.556 0.000 0.000 0.168 105 H C 0.917 176.235 175.328 -0.017 0.000 0.966 105 H CA 0.374 56.412 56.048 -0.017 0.000 1.037 105 H CB 0.990 30.739 29.762 -0.021 0.000 1.008 105 H HN 0.172 nan 8.280 nan 0.000 0.340 106 G N 0.510 109.383 108.800 0.122 0.000 2.507 106 G HA2 -0.146 3.814 3.960 0.000 0.000 0.205 106 G HA3 -0.146 3.814 3.960 0.000 0.000 0.205 106 G C -0.383 174.537 174.900 0.033 0.000 0.996 106 G CA -0.158 44.975 45.100 0.054 0.000 0.776 106 G HN 0.280 nan 8.290 nan 0.000 0.532 107 I N 2.759 123.347 120.570 0.030 0.000 2.533 107 I HA 0.538 4.708 4.170 0.000 0.000 0.284 107 I C 0.275 176.373 176.117 -0.032 0.000 1.109 107 I CA 0.220 61.507 61.300 -0.021 0.000 1.412 107 I CB 0.855 38.814 38.000 -0.068 0.000 1.396 107 I HN 0.028 nan 8.210 nan 0.000 0.543 108 T N 9.584 124.119 114.554 -0.032 0.000 2.811 108 T HA 0.501 4.851 4.350 0.000 0.000 0.309 108 T C -0.037 174.640 174.700 -0.039 0.000 1.005 108 T CA -0.325 61.763 62.100 -0.021 0.000 0.955 108 T CB -0.298 68.571 68.868 0.000 0.000 0.970 108 T HN 0.517 nan 8.240 nan 0.000 0.496 109 I N -0.398 120.140 120.570 -0.054 0.000 2.828 109 I HA 0.662 4.832 4.170 0.000 0.000 0.302 109 I C -1.234 174.920 176.117 0.062 0.000 1.101 109 I CA -1.208 60.050 61.300 -0.071 0.000 1.031 109 I CB 2.415 40.175 38.000 -0.399 0.000 1.231 109 I HN 0.224 nan 8.210 nan 0.000 0.427 110 D N 6.740 127.274 120.400 0.224 0.000 2.198 110 D HA 0.359 4.999 4.640 0.000 0.000 0.245 110 D C -1.796 174.648 176.300 0.240 0.000 1.079 110 D CA -1.315 52.799 54.000 0.191 0.000 0.854 110 D CB 2.261 43.149 40.800 0.148 0.000 1.148 110 D HN 0.406 nan 8.370 nan 0.000 0.456 111 P HA -0.101 nan 4.420 nan 0.000 0.231 111 P C 0.848 178.195 177.300 0.079 0.000 1.158 111 P CA 0.661 63.829 63.100 0.112 0.000 0.763 111 P CB 0.660 32.400 31.700 0.067 0.000 0.805 112 K N 0.370 120.808 120.400 0.063 0.000 2.044 112 K HA 0.037 4.357 4.320 0.000 0.000 0.204 112 K C 2.110 178.683 176.600 -0.045 0.000 1.045 112 K CA 0.900 57.194 56.287 0.011 0.000 0.951 112 K CB -0.445 32.059 32.500 0.006 0.000 0.738 112 K HN 0.155 nan 8.250 nan 0.000 0.443 113 R N 1.193 121.638 120.500 -0.092 0.000 2.148 113 R HA 0.015 4.355 4.340 0.000 0.000 0.227 113 R C 1.323 177.328 176.300 -0.491 0.000 1.103 113 R CA 0.134 56.017 56.100 -0.362 0.000 0.983 113 R CB -1.088 28.845 30.300 -0.612 0.000 0.874 113 R HN 0.171 nan 8.270 nan 0.000 0.451 114 L N 2.676 123.807 121.223 -0.154 0.000 2.597 114 L HA 0.074 4.414 4.340 0.000 0.000 0.271 114 L C 0.054 176.926 176.870 0.003 0.000 1.157 114 L CA -0.199 54.699 54.840 0.096 0.000 0.928 114 L CB 0.429 42.677 42.059 0.314 0.000 1.216 114 L HN 0.100 nan 8.230 nan 0.000 0.481 115 A N 6.846 129.652 122.820 -0.023 0.000 2.897 115 A HA 0.376 4.696 4.320 0.000 0.000 0.287 115 A C -0.533 177.052 177.584 0.003 0.000 1.748 115 A CA 0.031 52.054 52.037 -0.024 0.000 1.397 115 A CB -0.577 18.405 19.000 -0.029 0.000 1.049 115 A HN 0.582 nan 8.150 nan 0.000 0.592 116 L N 1.221 122.445 121.223 0.001 0.000 2.611 116 L HA 0.382 4.722 4.340 0.000 0.000 0.260 116 L C 0.354 177.220 176.870 -0.007 0.000 0.924 116 L CA -0.052 54.787 54.840 -0.002 0.000 0.901 116 L CB 1.627 43.691 42.059 0.008 0.000 1.369 116 L HN 0.683 nan 8.230 nan 0.000 0.415 117 E N 2.296 122.486 120.200 -0.016 0.000 2.399 117 E HA 0.132 4.482 4.350 0.000 0.000 0.205 117 E C 0.109 176.697 176.600 -0.019 0.000 0.906 117 E CA -0.311 56.080 56.400 -0.015 0.000 0.998 117 E CB 0.323 30.012 29.700 -0.017 0.000 1.002 117 E HN 0.421 nan 8.360 nan 0.000 0.501 118 K N 2.542 122.924 120.400 -0.030 0.000 2.383 118 K HA 0.146 4.466 4.320 0.000 0.000 0.286 118 K C -2.235 174.344 176.600 -0.036 0.000 1.051 118 K CA -2.064 54.199 56.287 -0.040 0.000 0.974 118 K CB 0.560 33.022 32.500 -0.064 0.000 0.968 118 K HN -0.085 nan 8.250 nan 0.000 0.475 119 P HA 0.081 nan 4.420 nan 0.000 0.263 119 P C -0.603 176.685 177.300 -0.020 0.000 1.601 119 P CA -0.116 62.976 63.100 -0.014 0.000 1.161 119 P CB -0.115 31.581 31.700 -0.007 0.000 1.730 120 I N 2.486 123.040 120.570 -0.027 0.000 3.085 120 I HA -0.180 3.990 4.170 0.000 0.000 0.302 120 I C 1.318 177.439 176.117 0.008 0.000 1.234 120 I CA 0.946 62.225 61.300 -0.034 0.000 1.396 120 I CB -0.140 37.855 38.000 -0.008 0.000 1.385 120 I HN 0.309 nan 8.210 nan 0.000 0.533 121 K N 6.409 126.810 120.400 0.003 0.000 2.934 121 K HA 0.295 4.615 4.320 0.000 0.000 0.210 121 K C -0.272 176.357 176.600 0.048 0.000 1.122 121 K CA -0.204 56.099 56.287 0.026 0.000 1.033 121 K CB 0.517 33.022 32.500 0.009 0.000 0.779 121 K HN 0.679 nan 8.250 nan 0.000 0.459 122 E N 0.702 120.955 120.200 0.087 0.000 2.383 122 E HA 0.258 4.608 4.350 0.000 0.000 0.275 122 E C -1.689 175.033 176.600 0.204 0.000 0.918 122 E CA -0.859 55.624 56.400 0.138 0.000 0.764 122 E CB 1.718 31.514 29.700 0.159 0.000 1.252 122 E HN 0.177 nan 8.360 nan 0.000 0.449 123 L N 2.407 123.718 121.223 0.147 0.000 2.379 123 L HA 0.764 5.104 4.340 0.000 0.000 0.269 123 L C 0.183 177.072 176.870 0.032 0.000 1.084 123 L CA 0.764 55.664 54.840 0.100 0.000 0.802 123 L CB 1.022 43.121 42.059 0.067 0.000 1.175 123 L HN 0.806 nan 8.230 nan 0.000 0.448 124 G N 2.725 111.484 108.800 -0.068 0.000 2.331 124 G HA2 0.056 4.016 3.960 0.000 0.000 0.402 124 G HA3 0.056 4.016 3.960 0.000 0.000 0.402 124 G C -1.683 172.964 174.900 -0.422 0.000 1.275 124 G CA -0.201 44.753 45.100 -0.243 0.000 1.003 124 G HN 0.839 nan 8.290 nan 0.000 0.500 125 E N -0.251 119.620 120.200 -0.548 0.000 2.207 125 E HA 0.758 5.108 4.350 0.000 0.000 0.270 125 E C -1.437 174.730 176.600 -0.721 0.000 0.927 125 E CA -0.706 55.416 56.400 -0.463 0.000 0.799 125 E CB 2.040 31.620 29.700 -0.201 0.000 1.172 125 E HN 0.652 nan 8.360 nan 0.000 0.404 126 Y N -0.072 120.237 120.300 0.015 0.000 2.705 126 Y HA 0.497 5.048 4.550 0.000 0.000 0.332 126 Y C -0.400 175.510 175.900 0.016 0.000 1.157 126 Y CA -1.287 56.823 58.100 0.016 0.000 1.091 126 Y CB 2.120 40.590 38.460 0.017 0.000 1.301 126 Y HN 0.227 nan 8.280 nan 0.000 0.488 127 V N 3.021 123.055 119.914 0.201 0.000 2.266 127 V HA 0.278 4.398 4.120 0.000 0.000 0.271 127 V C 0.007 176.160 176.094 0.099 0.000 1.032 127 V CA -0.576 61.792 62.300 0.113 0.000 0.806 127 V CB 0.174 32.044 31.823 0.078 0.000 1.052 127 V HN 0.567 nan 8.190 nan 0.000 0.449 128 L N 2.961 124.241 121.223 0.096 0.000 2.475 128 L HA 0.480 4.820 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 0.276 55.163 54.840 0.079 0.000 0.843 128 L CB 0.700 42.809 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 0.311 4.661 4.350 0.000 0.000 0.320 129 T C -1.518 173.260 174.700 0.130 0.000 1.085 129 T CA -0.482 61.671 62.100 0.088 0.000 1.052 129 T CB 1.126 70.023 68.868 0.048 0.000 1.107 129 T HN 0.267 nan 8.240 nan 0.000 0.458 130 Y N 2.252 122.560 120.300 0.013 0.000 2.446 130 Y HA 0.584 5.134 4.550 0.000 0.000 0.338 130 Y C -0.224 175.686 175.900 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 7.306 127.367 120.400 -0.566 0.000 2.562 131 K HA 0.255 4.575 4.320 0.000 0.000 0.206 131 K C -2.428 173.941 176.600 -0.385 0.000 1.033 131 K CA -1.569 54.519 56.287 -0.331 0.000 1.029 131 K CB 1.292 33.651 32.500 -0.235 0.000 1.393 131 K HN 0.454 nan 8.250 nan 0.000 0.539 132 P HA -0.079 nan 4.420 nan 0.000 0.217 132 P C -0.235 177.124 177.300 0.097 0.000 1.154 132 P CA 0.903 64.058 63.100 0.091 0.000 0.841 132 P CB 0.255 32.127 31.700 0.287 0.000 0.790 133 H N -1.685 117.384 119.070 -0.001 0.000 2.572 133 H HA 0.306 4.862 4.556 0.000 0.000 0.359 133 H C -1.838 173.477 175.328 -0.021 0.000 1.134 133 H CA -2.217 53.828 56.048 -0.005 0.000 1.187 133 H CB 1.562 31.330 29.762 0.011 0.000 1.597 133 H HN -0.266 nan 8.280 nan 0.000 0.524 134 P HA -0.157 nan 4.420 nan 0.000 0.218 134 P C 0.226 177.488 177.300 -0.064 0.000 1.148 134 P CA 1.525 64.510 63.100 -0.192 0.000 0.822 134 P CB 0.291 31.837 31.700 -0.257 0.000 0.784 135 E N -1.648 118.574 120.200 0.038 0.000 2.538 135 E HA 0.179 4.529 4.350 0.000 0.000 0.207 135 E C -0.402 176.288 176.600 0.150 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 -0.097 nan 8.360 nan 0.000 0.476 136 V N 2.757 122.785 119.914 0.190 0.000 2.467 136 V HA 0.305 4.425 4.120 0.000 0.000 0.260 136 V C -2.506 173.650 176.094 0.104 0.000 0.963 136 V CA -1.561 60.810 62.300 0.119 0.000 0.856 136 V CB 0.787 32.654 31.823 0.072 0.000 1.087 136 V HN 0.123 nan 8.190 nan 0.000 0.467 137 P HA 0.487 nan 4.420 nan 0.000 0.274 137 P C -0.563 176.785 177.300 0.081 0.000 1.256 137 P CA -0.201 62.939 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 0.375 121.009 120.570 0.107 0.000 2.534 138 I HA 0.204 4.374 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 -0.852 60.507 61.300 0.099 0.000 1.055 138 I CB 1.988 40.057 38.000 0.115 0.000 1.225 138 I HN 0.113 nan 8.210 nan 0.000 0.435 139 Q N 4.675 124.512 119.800 0.063 0.000 2.348 139 Q HA 0.261 4.601 4.340 0.000 0.000 0.251 139 Q C -0.707 175.321 176.000 0.048 0.000 1.113 139 Q CA -0.157 55.681 55.803 0.057 0.000 0.902 139 Q CB 0.679 29.443 28.738 0.043 0.000 1.333 139 Q HN 0.409 nan 8.270 nan 0.000 0.457 140 L N 3.773 125.031 121.223 0.059 0.000 2.295 140 L HA 0.216 4.556 4.340 0.000 0.000 0.288 140 L C -0.393 176.501 176.870 0.040 0.000 1.079 140 L CA 0.135 54.995 54.840 0.033 0.000 0.830 140 L CB 0.270 42.346 42.059 0.029 0.000 1.200 140 L HN 0.388 nan 8.230 nan 0.000 0.438 141 K N 3.273 123.688 120.400 0.025 0.000 2.489 141 K HA 0.249 4.569 4.320 0.000 0.000 0.278 141 K C -0.503 176.122 176.600 0.041 0.000 1.000 141 K CA -0.054 56.252 56.287 0.031 0.000 1.012 141 K CB 0.649 33.157 32.500 0.013 0.000 0.903 141 K HN 0.492 nan 8.250 nan 0.000 0.485 142 V N 0.825 120.776 119.914 0.061 0.000 3.093 142 V HA 0.417 4.537 4.120 0.000 0.000 0.320 142 V C 0.148 176.261 176.094 0.033 0.000 1.093 142 V CA -0.725 61.621 62.300 0.076 0.000 1.016 142 V CB 1.766 33.688 31.823 0.164 0.000 1.096 142 V HN 0.809 nan 8.190 nan 0.000 0.452 143 S N 0.577 116.297 115.700 0.034 0.000 2.751 143 S HA 0.175 4.645 4.470 0.000 0.000 0.148 143 S C -0.880 173.727 174.600 0.013 0.000 1.057 143 S CA -0.355 57.843 58.200 -0.004 0.000 1.103 143 S CB 0.198 63.397 63.200 -0.002 0.000 1.709 143 S HN 0.494 nan 8.310 nan 0.000 0.484 144 V N 3.572 123.507 119.914 0.035 0.000 2.400 144 V HA 0.191 4.311 4.120 0.000 0.000 0.263 144 V C 0.794 176.904 176.094 0.027 0.000 1.026 144 V CA 0.232 62.566 62.300 0.058 0.000 1.077 144 V CB 0.095 31.992 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 0.007 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