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 2iuo_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI IGAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.724 125.298 120.570 0.007 0.000 2.845 2 I HA 0.090 4.263 4.170 0.004 0.000 0.296 2 I C -0.638 175.483 176.117 0.007 0.000 1.216 2 I CA 0.920 62.226 61.300 0.009 0.000 1.438 2 I CB 0.251 38.257 38.000 0.009 0.000 1.342 2 I HN 0.627 nan 8.210 nan 0.000 0.577 3 Q N 6.102 125.907 119.800 0.008 0.000 2.397 3 Q HA 0.546 4.888 4.340 0.004 0.000 0.275 3 Q C -1.099 174.904 176.000 0.005 0.000 1.090 3 Q CA -0.766 55.041 55.803 0.006 0.000 0.809 3 Q CB 2.162 30.903 28.738 0.005 0.000 1.362 3 Q HN 0.759 nan 8.270 nan 0.000 0.431 4 S N 0.655 116.357 115.700 0.002 0.000 2.588 4 S HA 0.622 5.094 4.470 0.004 0.000 0.275 4 S C -0.757 173.842 174.600 -0.002 0.000 1.130 4 S CA -0.862 57.338 58.200 0.001 0.000 0.855 4 S CB 2.408 65.608 63.200 0.001 0.000 1.116 4 S HN 0.363 nan 8.310 nan 0.000 0.472 5 Q N 0.832 120.629 119.800 -0.004 0.000 2.226 5 Q HA 0.529 4.871 4.340 0.004 0.000 0.256 5 Q C 0.566 176.562 176.000 -0.007 0.000 0.962 5 Q CA -0.543 55.257 55.803 -0.006 0.000 0.887 5 Q CB 1.780 30.513 28.738 -0.008 0.000 1.282 5 Q HN 0.929 nan 8.270 nan 0.000 0.449 6 I N -2.208 118.358 120.570 -0.007 0.000 4.403 6 I HA 0.365 4.537 4.170 0.004 0.000 0.331 6 I C 0.126 176.238 176.117 -0.008 0.000 1.327 6 I CA -0.197 61.099 61.300 -0.007 0.000 1.175 6 I CB 0.715 38.712 38.000 -0.006 0.000 1.165 6 I HN 0.230 nan 8.210 nan 0.000 0.413 7 N N 2.291 120.986 118.700 -0.008 0.000 2.491 7 N HA 0.270 5.013 4.740 0.004 0.000 0.274 7 N C 0.889 176.393 175.510 -0.010 0.000 1.023 7 N CA -0.800 52.245 53.050 -0.008 0.000 0.902 7 N CB 1.474 39.957 38.487 -0.007 0.000 1.267 7 N HN 0.290 nan 8.380 nan 0.000 0.503 8 R N 2.761 123.254 120.500 -0.012 0.000 2.193 8 R HA -0.034 4.308 4.340 0.004 0.000 0.229 8 R C 0.185 176.478 176.300 -0.012 0.000 1.110 8 R CA 0.915 57.006 56.100 -0.014 0.000 0.988 8 R CB -0.252 30.038 30.300 -0.017 0.000 0.871 8 R HN 0.357 nan 8.270 nan 0.000 0.458 9 N N 1.156 119.851 118.700 -0.010 0.000 2.309 9 N HA -0.071 4.671 4.740 0.004 0.000 0.182 9 N C 1.654 177.160 175.510 -0.007 0.000 1.018 9 N CA 0.903 53.949 53.050 -0.008 0.000 0.876 9 N CB -0.063 38.421 38.487 -0.006 0.000 0.972 9 N HN 0.233 nan 8.380 nan 0.000 0.434 10 I N 1.187 121.753 120.570 -0.007 0.000 2.142 10 I HA -0.190 3.983 4.170 0.004 0.000 0.240 10 I C 2.159 178.272 176.117 -0.006 0.000 1.078 10 I CA 1.162 62.458 61.300 -0.006 0.000 1.343 10 I CB -0.773 37.224 38.000 -0.005 0.000 1.046 10 I HN 0.095 nan 8.210 nan 0.000 0.405 11 R N 0.519 121.013 120.500 -0.009 0.000 2.115 11 R HA -0.001 4.342 4.340 0.004 0.000 0.226 11 R C 2.288 178.582 176.300 -0.010 0.000 1.100 11 R CA 0.733 56.826 56.100 -0.012 0.000 0.980 11 R CB -0.596 29.693 30.300 -0.018 0.000 0.875 11 R HN 0.411 nan 8.270 nan 0.000 0.445 12 L N 0.530 121.747 121.223 -0.010 0.000 2.093 12 L HA -0.166 4.176 4.340 0.004 0.000 0.208 12 L C 1.745 178.615 176.870 -0.001 0.000 1.085 12 L CA 1.156 55.991 54.840 -0.007 0.000 0.755 12 L CB -0.449 41.605 42.059 -0.009 0.000 0.904 12 L HN 0.043 nan 8.230 nan 0.000 0.435 13 D N 0.167 120.567 120.400 -0.001 0.000 2.117 13 D HA -0.182 4.460 4.640 0.004 0.000 0.197 13 D C 2.058 178.360 176.300 0.003 0.000 0.987 13 D CA 0.999 54.999 54.000 0.001 0.000 0.829 13 D CB -0.144 40.656 40.800 -0.000 0.000 0.961 13 D HN 0.107 nan 8.370 nan 0.000 0.460 14 L N 0.987 122.211 121.223 0.002 0.000 2.042 14 L HA -0.120 4.222 4.340 0.004 0.000 0.210 14 L C 2.091 178.967 176.870 0.009 0.000 1.076 14 L CA 1.811 56.653 54.840 0.003 0.000 0.749 14 L CB -0.842 41.218 42.059 0.001 0.000 0.893 14 L HN -0.018 nan 8.230 nan 0.000 0.432 15 A N -0.694 122.132 122.820 0.009 0.000 1.908 15 A HA -0.244 4.079 4.320 0.004 0.000 0.218 15 A C 1.994 179.595 177.584 0.028 0.000 1.181 15 A CA 2.011 54.061 52.037 0.021 0.000 0.627 15 A CB -0.865 18.144 19.000 0.015 0.000 0.818 15 A HN 0.569 nan 8.150 nan 0.000 0.445 16 D N 0.080 120.491 120.400 0.019 0.000 2.117 16 D HA -0.046 4.597 4.640 0.004 0.000 0.197 16 D C 2.247 178.556 176.300 0.014 0.000 0.987 16 D CA 1.477 55.488 54.000 0.019 0.000 0.829 16 D CB -0.535 40.272 40.800 0.013 0.000 0.961 16 D HN 0.439 nan 8.370 nan 0.000 0.460 17 A N 0.937 123.763 122.820 0.010 0.000 1.908 17 A HA -0.159 4.163 4.320 0.004 0.000 0.218 17 A C 2.392 179.979 177.584 0.005 0.000 1.181 17 A CA 0.985 53.025 52.037 0.005 0.000 0.627 17 A CB -0.776 18.226 19.000 0.004 0.000 0.818 17 A HN 0.180 nan 8.150 nan 0.000 0.445 18 I N -0.293 120.284 120.570 0.011 0.000 2.179 18 I HA -0.265 3.908 4.170 0.004 0.000 0.242 18 I C 2.360 178.478 176.117 0.002 0.000 1.088 18 I CA 1.169 62.476 61.300 0.012 0.000 1.357 18 I CB -0.285 37.733 38.000 0.031 0.000 1.051 18 I HN 0.301 nan 8.210 nan 0.000 0.409 19 L N -0.274 120.961 121.223 0.019 0.000 2.083 19 L HA -0.218 4.124 4.340 0.004 0.000 0.209 19 L C 2.556 179.416 176.870 -0.016 0.000 1.083 19 L CA 0.863 55.708 54.840 0.009 0.000 0.752 19 L CB -0.535 41.553 42.059 0.049 0.000 0.899 19 L HN 0.301 nan 8.230 nan 0.000 0.433 20 L N -0.564 120.655 121.223 -0.007 0.000 2.017 20 L HA -0.204 4.138 4.340 0.004 0.000 0.208 20 L C 2.767 179.623 176.870 -0.023 0.000 1.073 20 L CA 2.006 56.838 54.840 -0.012 0.000 0.745 20 L CB -0.562 41.494 42.059 -0.006 0.000 0.894 20 L HN 0.165 nan 8.230 nan 0.000 0.432 21 S N -0.753 114.933 115.700 -0.023 0.000 2.368 21 S HA -0.278 4.194 4.470 0.004 0.000 0.225 21 S C 2.224 176.796 174.600 -0.047 0.000 1.030 21 S CA 1.716 59.899 58.200 -0.028 0.000 0.999 21 S CB -0.397 62.790 63.200 -0.021 0.000 0.844 21 S HN 0.551 nan 8.310 nan 0.000 0.459 22 K N 0.590 120.949 120.400 -0.068 0.000 2.032 22 K HA -0.073 4.249 4.320 0.004 0.000 0.209 22 K C 2.169 178.705 176.600 -0.105 0.000 1.048 22 K CA 1.374 57.593 56.287 -0.114 0.000 0.927 22 K CB -0.602 31.779 32.500 -0.197 0.000 0.712 22 K HN 0.402 nan 8.250 nan 0.000 0.441 23 A N 1.339 124.111 122.820 -0.080 0.000 1.902 23 A HA -0.153 4.170 4.320 0.004 0.000 0.217 23 A C 1.947 179.504 177.584 -0.045 0.000 1.181 23 A CA 1.638 53.639 52.037 -0.060 0.000 0.623 23 A CB -0.364 18.613 19.000 -0.038 0.000 0.818 23 A HN 0.331 nan 8.150 nan 0.000 0.443 24 K N -0.230 120.148 120.400 -0.037 0.000 2.097 24 K HA -0.107 4.215 4.320 0.004 0.000 0.206 24 K C 1.638 178.219 176.600 -0.031 0.000 1.049 24 K CA 1.592 57.862 56.287 -0.028 0.000 0.933 24 K CB -0.121 32.365 32.500 -0.023 0.000 0.717 24 K HN 0.421 nan 8.250 nan 0.000 0.442 25 K N 0.437 120.813 120.400 -0.040 0.000 2.444 25 K HA -0.049 4.274 4.320 0.004 0.000 0.193 25 K C -0.136 176.436 176.600 -0.046 0.000 1.024 25 K CA 0.344 56.607 56.287 -0.040 0.000 1.077 25 K CB 0.228 32.704 32.500 -0.040 0.000 0.833 25 K HN 0.037 nan 8.250 nan 0.000 0.517 26 D N 0.667 121.034 120.400 -0.055 0.000 2.723 26 D HA -0.152 4.491 4.640 0.004 0.000 0.236 26 D C -1.131 175.128 176.300 -0.068 0.000 1.138 26 D CA 0.370 54.336 54.000 -0.055 0.000 0.676 26 D CB -0.759 40.019 40.800 -0.036 0.000 1.069 26 D HN -0.063 nan 8.370 nan 0.000 0.430 27 L N 0.390 121.554 121.223 -0.098 0.000 2.421 27 L HA 0.535 4.878 4.340 0.004 0.000 0.263 27 L C 1.148 177.912 176.870 -0.176 0.000 1.122 27 L CA -0.412 54.357 54.840 -0.118 0.000 0.804 27 L CB 1.341 43.322 42.059 -0.129 0.000 1.150 27 L HN 0.271 nan 8.230 nan 0.000 0.457 28 S N 0.204 115.817 115.700 -0.144 0.000 2.651 28 S HA 0.454 4.927 4.470 0.004 0.000 0.291 28 S C 1.050 175.547 174.600 -0.172 0.000 1.141 28 S CA -0.528 57.581 58.200 -0.152 0.000 1.027 28 S CB 0.526 63.709 63.200 -0.028 0.000 1.043 28 S HN 0.375 nan 8.310 nan 0.000 0.530 29 F N 1.018 120.972 119.950 0.007 0.000 2.161 29 F HA -0.040 4.490 4.527 0.004 0.000 0.300 29 F C 2.858 178.665 175.800 0.011 0.000 1.089 29 F CA 1.401 59.405 58.000 0.007 0.000 1.282 29 F CB -0.740 38.263 39.000 0.005 0.000 1.010 29 F HN 0.793 nan 8.300 nan 0.000 0.485 30 A N 0.734 123.660 122.820 0.176 0.000 1.873 30 A HA -0.271 4.051 4.320 0.004 0.000 0.218 30 A C 2.195 179.821 177.584 0.070 0.000 1.193 30 A CA 2.159 54.258 52.037 0.104 0.000 0.629 30 A CB -0.933 18.112 19.000 0.075 0.000 0.826 30 A HN 0.572 nan 8.150 nan 0.000 0.447 31 E N -0.358 119.868 120.200 0.043 0.000 2.216 31 E HA -0.069 4.283 4.350 0.004 0.000 0.192 31 E C 1.890 178.505 176.600 0.024 0.000 0.988 31 E CA 1.002 57.416 56.400 0.023 0.000 0.834 31 E CB -0.422 29.279 29.700 0.003 0.000 0.772 31 E HN 0.625 nan 8.360 nan 0.000 0.479 32 I N 2.022 122.609 120.570 0.027 0.000 2.286 32 I HA -0.223 3.949 4.170 0.004 0.000 0.248 32 I C 2.629 178.784 176.117 0.063 0.000 1.115 32 I CA 1.348 62.670 61.300 0.037 0.000 1.392 32 I CB -0.219 37.804 38.000 0.039 0.000 1.065 32 I HN 0.189 nan 8.210 nan 0.000 0.418 33 A N -0.436 122.436 122.820 0.086 0.000 2.067 33 A HA -0.137 4.185 4.320 0.004 0.000 0.217 33 A C 0.947 178.569 177.584 0.062 0.000 1.156 33 A CA 0.337 52.426 52.037 0.087 0.000 0.683 33 A CB -0.611 18.450 19.000 0.102 0.000 0.808 33 A HN 0.404 nan 8.150 nan 0.000 0.455 34 D N -0.959 119.471 120.400 0.049 0.000 2.450 34 D HA 0.361 5.003 4.640 0.004 0.000 0.247 34 D C 1.219 177.538 176.300 0.031 0.000 1.162 34 D CA 1.592 55.614 54.000 0.036 0.000 0.879 34 D CB 0.093 40.910 40.800 0.028 0.000 1.163 34 D HN 0.521 nan 8.370 nan 0.000 0.472 35 G N 2.552 111.368 108.800 0.027 0.000 2.157 35 G HA2 -0.309 3.653 3.960 0.004 0.000 0.248 35 G HA3 -0.309 3.653 3.960 0.004 0.000 0.248 35 G C 0.998 175.914 174.900 0.026 0.000 0.979 35 G CA 0.696 45.809 45.100 0.022 0.000 0.650 35 G HN 0.767 nan 8.290 nan 0.000 0.529 36 T N -2.035 112.540 114.554 0.036 0.000 3.081 36 T HA 0.426 4.779 4.350 0.004 0.000 0.250 36 T C 2.387 177.107 174.700 0.032 0.000 1.100 36 T CA 1.486 63.611 62.100 0.043 0.000 1.038 36 T CB 0.311 69.220 68.868 0.068 0.000 0.962 36 T HN 2.130 nan 8.240 nan 0.000 0.516 37 G N 1.232 110.045 108.800 0.022 0.000 2.166 37 G HA2 -0.219 3.743 3.960 0.004 0.000 0.260 37 G HA3 -0.219 3.743 3.960 0.004 0.000 0.260 37 G C -0.133 174.766 174.900 -0.001 0.000 0.986 37 G CA 0.583 45.687 45.100 0.007 0.000 0.683 37 G HN 0.644 nan 8.290 nan 0.000 0.527 38 L N -0.450 120.788 121.223 0.025 0.000 2.354 38 L HA 0.801 5.143 4.340 0.004 0.000 0.264 38 L C 0.806 177.715 176.870 0.064 0.000 1.008 38 L CA -0.891 53.967 54.840 0.029 0.000 0.819 38 L CB 2.013 44.130 42.059 0.097 0.000 1.339 38 L HN 0.241 nan 8.230 nan 0.000 0.420 39 A N 0.894 123.750 122.820 0.059 0.000 2.498 39 A HA 0.130 4.453 4.320 0.004 0.000 0.239 39 A C 1.208 178.857 177.584 0.108 0.000 1.068 39 A CA 0.077 52.156 52.037 0.069 0.000 0.766 39 A CB 0.152 19.180 19.000 0.047 0.000 1.003 39 A HN 0.976 nan 8.150 nan 0.000 0.497 40 E N 2.672 122.916 120.200 0.073 0.000 2.097 40 E HA -0.251 4.102 4.350 0.004 0.000 0.196 40 E C 1.754 178.379 176.600 0.041 0.000 1.000 40 E CA 1.693 58.135 56.400 0.071 0.000 0.804 40 E CB -0.426 29.312 29.700 0.063 0.000 0.740 40 E HN 0.692 nan 8.360 nan 0.000 0.454 41 A N 0.708 123.546 122.820 0.031 0.000 1.933 41 A HA -0.131 4.191 4.320 0.004 0.000 0.218 41 A C 2.021 179.621 177.584 0.027 0.000 1.175 41 A CA 1.346 53.381 52.037 -0.004 0.000 0.628 41 A CB -0.843 18.158 19.000 0.002 0.000 0.814 41 A HN 0.449 nan 8.150 nan 0.000 0.444 42 F N 0.449 120.382 119.950 -0.028 0.000 2.113 42 F HA -0.109 4.421 4.527 0.005 0.000 0.297 42 F C 2.233 178.027 175.800 -0.011 0.000 1.103 42 F CA 1.883 59.875 58.000 -0.014 0.000 1.248 42 F CB -0.150 38.847 39.000 -0.005 0.000 0.999 42 F HN 0.025 nan 8.300 nan 0.000 0.475 43 V N -0.303 119.663 119.914 0.087 0.000 2.358 43 V HA -0.284 3.838 4.120 0.004 0.000 0.246 43 V C 2.294 178.354 176.094 -0.057 0.000 1.047 43 V CA 2.303 64.615 62.300 0.020 0.000 1.035 43 V CB -1.160 30.733 31.823 0.117 0.000 0.658 43 V HN 0.403 nan 8.190 nan 0.000 0.452 44 T N 0.666 115.179 114.554 -0.069 0.000 2.684 44 T HA -0.213 4.140 4.350 0.004 0.000 0.267 44 T C 2.102 176.674 174.700 -0.213 0.000 1.036 44 T CA 1.819 63.810 62.100 -0.181 0.000 1.148 44 T CB -0.498 68.128 68.868 -0.403 0.000 0.863 44 T HN 0.576 nan 8.240 nan 0.000 0.436 45 A N 1.506 124.185 122.820 -0.235 0.000 1.908 45 A HA 0.079 4.401 4.320 0.004 0.000 0.218 45 A C 2.662 180.097 177.584 -0.249 0.000 1.181 45 A CA 2.028 53.922 52.037 -0.239 0.000 0.627 45 A CB -1.212 17.640 19.000 -0.246 0.000 0.818 45 A HN 0.524 nan 8.150 nan 0.000 0.445 46 A N 0.001 122.621 122.820 -0.332 0.000 1.865 46 A HA -0.136 4.186 4.320 0.004 0.000 0.217 46 A C 2.161 179.674 177.584 -0.120 0.000 1.191 46 A CA 1.664 53.546 52.037 -0.257 0.000 0.623 46 A CB -0.792 18.044 19.000 -0.274 0.000 0.826 46 A HN 0.505 nan 8.150 nan 0.000 0.444 47 L N -0.810 120.374 121.223 -0.065 0.000 2.081 47 L HA -0.176 4.166 4.340 0.004 0.000 0.212 47 L C 1.911 178.778 176.870 -0.004 0.000 1.080 47 L CA 1.018 55.862 54.840 0.006 0.000 0.754 47 L CB -0.537 41.583 42.059 0.103 0.000 0.893 47 L HN 0.365 nan 8.230 nan 0.000 0.433 48 L N -0.368 120.828 121.223 -0.046 0.000 2.627 48 L HA 0.186 4.528 4.340 0.004 0.000 0.232 48 L C 1.303 178.139 176.870 -0.056 0.000 1.150 48 L CA 0.425 55.238 54.840 -0.046 0.000 0.917 48 L CB -0.349 41.661 42.059 -0.082 0.000 1.104 48 L HN 0.479 nan 8.230 nan 0.000 0.445 49 G N -0.104 108.657 108.800 -0.065 0.000 2.141 49 G HA2 -0.229 3.733 3.960 0.004 0.000 0.242 49 G HA3 -0.229 3.733 3.960 0.004 0.000 0.242 49 G C 0.685 175.539 174.900 -0.076 0.000 0.982 49 G CA -0.021 45.043 45.100 -0.060 0.000 0.662 49 G HN 0.366 nan 8.290 nan 0.000 0.527 50 Q N -0.854 118.880 119.800 -0.111 0.000 2.217 50 Q HA 0.273 4.615 4.340 0.004 0.000 0.217 50 Q C 0.769 176.683 176.000 -0.143 0.000 0.844 50 Q CA 0.639 56.374 55.803 -0.113 0.000 0.957 50 Q CB 0.915 29.585 28.738 -0.113 0.000 1.127 50 Q HN 0.657 nan 8.270 nan 0.000 0.503 51 Q N -0.583 119.096 119.800 -0.202 0.000 2.590 51 Q HA 0.707 5.050 4.340 0.004 0.000 0.295 51 Q C -1.392 174.500 176.000 -0.181 0.000 0.973 51 Q CA -0.634 55.017 55.803 -0.252 0.000 0.768 51 Q CB 1.900 30.216 28.738 -0.703 0.000 1.479 51 Q HN 0.052 nan 8.270 nan 0.000 0.419 52 A N 1.256 124.036 122.820 -0.067 0.000 2.317 52 A HA 0.727 5.049 4.320 0.004 0.000 0.327 52 A C -0.622 177.017 177.584 0.092 0.000 1.178 52 A CA -0.513 51.532 52.037 0.013 0.000 0.817 52 A CB 0.487 19.521 19.000 0.056 0.000 1.189 52 A HN 0.536 nan 8.150 nan 0.000 0.489 53 L N 3.330 124.594 121.223 0.068 0.000 2.312 53 L HA 0.339 4.681 4.340 0.004 0.000 0.281 53 L C -2.055 174.881 176.870 0.109 0.000 1.070 53 L CA -1.893 53.025 54.840 0.129 0.000 0.805 53 L CB 1.418 43.524 42.059 0.078 0.000 1.174 53 L HN 0.474 nan 8.230 nan 0.000 0.434 54 P HA 0.004 nan 4.420 nan 0.000 0.269 54 P C 0.184 177.515 177.300 0.053 0.000 1.217 54 P CA -0.068 63.074 63.100 0.070 0.000 0.783 54 P CB 0.737 32.470 31.700 0.056 0.000 0.898 55 A N 1.549 124.391 122.820 0.037 0.000 1.908 55 A HA -0.232 4.090 4.320 0.004 0.000 0.218 55 A C 1.741 179.341 177.584 0.028 0.000 1.181 55 A CA 2.111 54.165 52.037 0.028 0.000 0.627 55 A CB -1.327 17.685 19.000 0.021 0.000 0.818 55 A HN 0.490 nan 8.150 nan 0.000 0.445 56 D N -0.181 120.235 120.400 0.027 0.000 2.097 56 D HA -0.011 4.631 4.640 0.004 0.000 0.195 56 D C 2.287 178.605 176.300 0.031 0.000 0.989 56 D CA 1.597 55.612 54.000 0.024 0.000 0.827 56 D CB -0.421 40.391 40.800 0.020 0.000 0.966 56 D HN 0.403 nan 8.370 nan 0.000 0.456 57 A N 0.889 123.734 122.820 0.042 0.000 1.902 57 A HA -0.064 4.259 4.320 0.004 0.000 0.217 57 A C 2.297 179.909 177.584 0.048 0.000 1.181 57 A CA 2.325 54.394 52.037 0.054 0.000 0.623 57 A CB -0.901 18.148 19.000 0.083 0.000 0.818 57 A HN 0.229 nan 8.150 nan 0.000 0.443 58 A N -0.095 122.751 122.820 0.045 0.000 1.892 58 A HA -0.229 4.094 4.320 0.004 0.000 0.218 58 A C 2.260 179.859 177.584 0.026 0.000 1.188 58 A CA 1.754 53.811 52.037 0.034 0.000 0.631 58 A CB -0.531 18.487 19.000 0.029 0.000 0.822 58 A HN 0.570 nan 8.150 nan 0.000 0.447 59 R N -1.353 119.161 120.500 0.023 0.000 2.081 59 R HA -0.090 4.252 4.340 0.004 0.000 0.235 59 R C 2.168 178.479 176.300 0.018 0.000 1.131 59 R CA 1.419 57.529 56.100 0.018 0.000 0.960 59 R CB -0.542 29.767 30.300 0.015 0.000 0.856 59 R HN 0.505 nan 8.270 nan 0.000 0.436 60 L N 0.841 122.077 121.223 0.022 0.000 2.027 60 L HA -0.151 4.192 4.340 0.004 0.000 0.206 60 L C 2.375 179.258 176.870 0.021 0.000 1.074 60 L CA 1.443 56.296 54.840 0.021 0.000 0.745 60 L CB -0.310 41.764 42.059 0.025 0.000 0.898 60 L HN 0.082 nan 8.230 nan 0.000 0.433 61 V N -2.517 117.413 119.914 0.027 0.000 2.515 61 V HA -0.014 4.109 4.120 0.004 0.000 0.250 61 V C 2.303 178.407 176.094 0.017 0.000 1.058 61 V CA 1.555 63.871 62.300 0.026 0.000 1.064 61 V CB -1.852 29.994 31.823 0.038 0.000 0.675 61 V HN 0.427 nan 8.190 nan 0.000 0.461 62 G N 0.307 109.117 108.800 0.016 0.000 2.446 62 G HA2 -0.211 3.751 3.960 0.004 0.000 0.217 62 G HA3 -0.211 3.751 3.960 0.004 0.000 0.217 62 G C 1.737 176.641 174.900 0.007 0.000 1.168 62 G CA 1.404 46.511 45.100 0.011 0.000 0.771 62 G HN 0.936 nan 8.290 nan 0.000 0.551 63 A N 0.579 123.404 122.820 0.007 0.000 1.929 63 A HA 0.075 4.397 4.320 0.004 0.000 0.216 63 A C 2.301 179.886 177.584 0.001 0.000 1.176 63 A CA 1.802 53.842 52.037 0.004 0.000 0.628 63 A CB -0.273 18.730 19.000 0.005 0.000 0.816 63 A HN 0.388 nan 8.150 nan 0.000 0.444 64 K N -0.542 119.859 120.400 0.002 0.000 2.097 64 K HA -0.010 4.313 4.320 0.004 0.000 0.206 64 K C 1.174 177.767 176.600 -0.011 0.000 1.049 64 K CA 1.275 57.560 56.287 -0.004 0.000 0.933 64 K CB -0.250 32.248 32.500 -0.003 0.000 0.717 64 K HN 0.439 nan 8.250 nan 0.000 0.442 65 L N 0.635 121.853 121.223 -0.008 0.000 2.640 65 L HA 0.061 4.404 4.340 0.004 0.000 0.230 65 L C -0.613 176.252 176.870 -0.009 0.000 1.123 65 L CA -0.151 54.681 54.840 -0.013 0.000 0.900 65 L CB 0.132 42.184 42.059 -0.010 0.000 1.146 65 L HN 0.141 nan 8.230 nan 0.000 0.484 66 D N 1.099 121.496 120.400 -0.006 0.000 2.699 66 D HA -0.167 4.475 4.640 0.004 0.000 0.239 66 D C -0.200 176.099 176.300 -0.002 0.000 1.136 66 D CA 0.892 54.889 54.000 -0.004 0.000 0.668 66 D CB -1.196 39.600 40.800 -0.006 0.000 1.060 66 D HN 0.222 nan 8.370 nan 0.000 0.429 67 L N 0.462 121.685 121.223 0.000 0.000 2.399 67 L HA 0.318 4.660 4.340 0.004 0.000 0.266 67 L C 1.294 178.165 176.870 0.002 0.000 1.114 67 L CA -0.940 53.901 54.840 0.001 0.000 0.804 67 L CB 0.678 42.739 42.059 0.004 0.000 1.146 67 L HN -0.028 nan 8.230 nan 0.000 0.451 68 D N 0.066 120.467 120.400 0.002 0.000 2.414 68 D HA 0.028 4.671 4.640 0.004 0.000 0.251 68 D C 0.590 176.892 176.300 0.003 0.000 1.252 68 D CA -0.433 53.569 54.000 0.002 0.000 0.999 68 D CB 0.662 41.463 40.800 0.001 0.000 1.093 68 D HN 0.364 nan 8.370 nan 0.000 0.515 69 E N -0.419 119.783 120.200 0.003 0.000 2.107 69 E HA -0.122 4.230 4.350 0.004 0.000 0.191 69 E C 1.273 177.875 176.600 0.004 0.000 0.982 69 E CA 0.880 57.282 56.400 0.004 0.000 0.809 69 E CB -0.169 29.534 29.700 0.004 0.000 0.756 69 E HN 0.482 nan 8.360 nan 0.000 0.459 70 D N 0.477 120.879 120.400 0.003 0.000 2.117 70 D HA -0.075 4.567 4.640 0.004 0.000 0.197 70 D C 2.038 178.340 176.300 0.003 0.000 0.987 70 D CA 0.940 54.941 54.000 0.003 0.000 0.829 70 D CB -0.198 40.603 40.800 0.002 0.000 0.961 70 D HN -0.033 nan 8.370 nan 0.000 0.460 71 S N 0.089 115.791 115.700 0.003 0.000 2.368 71 S HA -0.089 4.383 4.470 0.004 0.000 0.225 71 S C 2.171 176.774 174.600 0.005 0.000 1.030 71 S CA 0.511 58.713 58.200 0.004 0.000 0.999 71 S CB -0.146 63.056 63.200 0.004 0.000 0.844 71 S HN 0.266 nan 8.310 nan 0.000 0.459 72 I N 0.877 121.451 120.570 0.007 0.000 2.286 72 I HA -0.168 4.005 4.170 0.004 0.000 0.248 72 I C 2.259 178.382 176.117 0.010 0.000 1.115 72 I CA 0.748 62.054 61.300 0.009 0.000 1.392 72 I CB -0.231 37.775 38.000 0.010 0.000 1.065 72 I HN 0.233 nan 8.210 nan 0.000 0.418 73 L N 0.621 121.849 121.223 0.008 0.000 2.056 73 L HA -0.167 4.176 4.340 0.004 0.000 0.207 73 L C 2.264 179.138 176.870 0.006 0.000 1.078 73 L CA 1.783 56.627 54.840 0.008 0.000 0.749 73 L CB -0.455 41.608 42.059 0.006 0.000 0.901 73 L HN 0.128 nan 8.230 nan 0.000 0.433 74 L N -1.211 120.014 121.223 0.004 0.000 2.079 74 L HA -0.246 4.096 4.340 0.004 0.000 0.210 74 L C 2.447 179.317 176.870 -0.000 0.000 1.081 74 L CA 1.119 55.960 54.840 0.001 0.000 0.752 74 L CB -0.529 41.530 42.059 -0.001 0.000 0.896 74 L HN 0.299 nan 8.230 nan 0.000 0.433 75 L N -0.765 120.459 121.223 0.002 0.000 2.265 75 L HA -0.221 4.121 4.340 0.004 0.000 0.215 75 L C 2.275 179.149 176.870 0.006 0.000 1.117 75 L CA 1.063 55.903 54.840 -0.000 0.000 0.782 75 L CB -0.279 41.783 42.059 0.005 0.000 0.914 75 L HN 0.394 nan 8.230 nan 0.000 0.441 76 Q N -1.199 118.609 119.800 0.013 0.000 2.408 76 Q HA 0.125 4.467 4.340 0.004 0.000 0.205 76 Q C 0.526 176.537 176.000 0.018 0.000 0.919 76 Q CA -0.022 55.794 55.803 0.022 0.000 0.932 76 Q CB 0.341 29.092 28.738 0.022 0.000 1.058 76 Q HN 0.446 nan 8.270 nan 0.000 0.517 77 M N 1.248 120.854 119.600 0.009 0.000 2.238 77 M HA 0.083 4.565 4.480 0.004 0.000 0.347 77 M C -0.143 176.160 176.300 0.005 0.000 1.173 77 M CA -0.179 55.124 55.300 0.006 0.000 1.147 77 M CB 0.681 33.281 32.600 0.001 0.000 1.547 77 M HN 0.009 nan 8.290 nan 0.000 0.455 78 I N 5.457 126.032 120.570 0.007 0.000 2.505 78 I HA 0.143 4.316 4.170 0.004 0.000 0.287 78 I C -1.786 174.329 176.117 -0.005 0.000 1.104 78 I CA -2.330 58.974 61.300 0.006 0.000 1.387 78 I CB -0.529 37.477 38.000 0.011 0.000 1.404 78 I HN 0.329 nan 8.210 nan 0.000 0.528 79 P HA 0.078 nan 4.420 nan 0.000 0.276 79 P C -0.439 176.850 177.300 -0.019 0.000 1.244 79 P CA -0.687 62.400 63.100 -0.021 0.000 0.801 79 P CB 1.524 33.202 31.700 -0.037 0.000 1.006 80 L N 3.580 124.791 121.223 -0.019 0.000 2.356 80 L HA 0.206 4.548 4.340 0.004 0.000 0.282 80 L C 0.566 177.421 176.870 -0.025 0.000 1.132 80 L CA -0.177 54.651 54.840 -0.019 0.000 0.923 80 L CB -0.941 41.108 42.059 -0.016 0.000 1.278 80 L HN 0.405 nan 8.230 nan 0.000 0.436 81 R N 3.203 123.685 120.500 -0.029 0.000 2.582 81 R HA 0.571 4.913 4.340 0.004 0.000 0.271 81 R C 0.158 176.437 176.300 -0.035 0.000 1.078 81 R CA 0.149 56.226 56.100 -0.037 0.000 1.127 81 R CB 0.783 31.058 30.300 -0.042 0.000 1.038 81 R HN 0.841 nan 8.270 nan 0.000 0.500 82 G N 0.545 109.321 108.800 -0.040 0.000 2.486 82 G HA2 -0.096 3.867 3.960 0.004 0.000 0.220 82 G HA3 -0.096 3.867 3.960 0.004 0.000 0.220 82 G C 0.157 175.037 174.900 -0.034 0.000 1.313 82 G CA -0.446 44.633 45.100 -0.035 0.000 1.187 82 G HN 0.843 nan 8.290 nan 0.000 0.599 83 C N 1.353 120.630 119.300 -0.038 0.000 2.563 83 C HA 0.548 5.010 4.460 0.004 0.000 0.268 83 C C 1.343 176.318 174.990 -0.026 0.000 1.365 83 C CA -0.395 58.601 59.018 -0.036 0.000 1.754 83 C CB -1.210 26.501 27.740 -0.049 0.000 1.932 83 C HN 0.592 nan 8.230 nan 0.000 0.536 84 I N 2.866 123.422 120.570 -0.024 0.000 2.416 84 I HA 0.148 4.320 4.170 0.004 0.000 0.288 84 I C 1.384 177.490 176.117 -0.019 0.000 1.051 84 I CA 0.330 61.619 61.300 -0.019 0.000 1.375 84 I CB 0.646 38.633 38.000 -0.022 0.000 1.407 84 I HN 0.200 nan 8.210 nan 0.000 0.516 85 D N 3.928 124.319 120.400 -0.015 0.000 2.092 85 D HA -0.237 4.405 4.640 0.004 0.000 0.193 85 D C 0.603 176.893 176.300 -0.017 0.000 0.994 85 D CA 1.704 55.696 54.000 -0.013 0.000 0.828 85 D CB 0.248 41.042 40.800 -0.009 0.000 0.963 85 D HN 0.605 nan 8.370 nan 0.000 0.450 86 D N -1.641 118.746 120.400 -0.023 0.000 2.846 86 D HA 0.240 4.882 4.640 0.004 0.000 0.279 86 D C 0.015 176.292 176.300 -0.039 0.000 1.222 86 D CA -0.298 53.687 54.000 -0.025 0.000 0.769 86 D CB -0.101 40.687 40.800 -0.021 0.000 1.299 86 D HN 0.183 nan 8.370 nan 0.000 0.537 87 R N -0.067 120.410 120.500 -0.039 0.000 2.351 87 R HA -0.211 4.132 4.340 0.004 0.000 0.152 87 R C 0.099 176.328 176.300 -0.118 0.000 0.888 87 R CA 1.496 57.565 56.100 -0.052 0.000 1.886 87 R CB -1.341 28.938 30.300 -0.034 0.000 0.907 87 R HN 0.320 nan 8.270 nan 0.000 0.665 88 I N 2.828 123.299 120.570 -0.166 0.000 2.339 88 I HA 0.317 4.490 4.170 0.004 0.000 0.290 88 I C -2.099 173.927 176.117 -0.152 0.000 0.994 88 I CA -3.024 58.082 61.300 -0.324 0.000 1.191 88 I CB 0.773 38.595 38.000 -0.297 0.000 1.343 88 I HN -0.074 nan 8.210 nan 0.000 0.458 89 P HA 0.131 nan 4.420 nan 0.000 0.268 89 P C 0.956 178.309 177.300 0.089 0.000 1.205 89 P CA 0.025 63.143 63.100 0.030 0.000 0.771 89 P CB 0.516 32.271 31.700 0.092 0.000 0.858 90 T N -2.146 112.437 114.554 0.048 0.000 3.044 90 T HA 0.017 4.370 4.350 0.004 0.000 0.255 90 T C 0.494 175.220 174.700 0.044 0.000 1.073 90 T CA 0.148 62.262 62.100 0.022 0.000 1.125 90 T CB -0.548 68.317 68.868 -0.004 0.000 0.908 90 T HN 0.325 nan 8.240 nan 0.000 0.480 91 D N 3.003 123.448 120.400 0.076 0.000 2.383 91 D HA 0.226 4.868 4.640 0.004 0.000 0.252 91 D C -1.580 174.800 176.300 0.134 0.000 1.166 91 D CA -2.083 51.966 54.000 0.082 0.000 0.879 91 D CB 1.450 42.298 40.800 0.081 0.000 1.164 91 D HN -0.020 nan 8.370 nan 0.000 0.462 92 P HA -0.149 nan 4.420 nan 0.000 0.215 92 P C 1.116 178.517 177.300 0.168 0.000 1.153 92 P CA 1.248 64.429 63.100 0.135 0.000 0.853 92 P CB 0.141 31.883 31.700 0.069 0.000 0.788 93 T N -0.842 113.797 114.554 0.142 0.000 2.684 93 T HA -0.150 4.202 4.350 0.004 0.000 0.267 93 T C 1.813 176.675 174.700 0.270 0.000 1.036 93 T CA 1.525 63.725 62.100 0.166 0.000 1.148 93 T CB -0.773 68.184 68.868 0.149 0.000 0.863 93 T HN 0.110 nan 8.240 nan 0.000 0.436 94 M N -0.406 119.346 119.600 0.252 0.000 2.175 94 M HA -0.016 4.466 4.480 0.004 0.000 0.264 94 M C 2.196 178.674 176.300 0.297 0.000 1.063 94 M CA 1.403 56.879 55.300 0.293 0.000 1.119 94 M CB -0.449 32.248 32.600 0.162 0.000 1.377 94 M HN 0.222 nan 8.290 nan 0.000 0.415 95 Y N 1.511 121.906 120.300 0.158 0.000 2.165 95 Y HA -0.255 4.293 4.550 -0.003 0.000 0.286 95 Y C 2.395 178.389 175.900 0.157 0.000 1.155 95 Y CA 1.704 59.892 58.100 0.146 0.000 1.164 95 Y CB -0.113 38.395 38.460 0.081 0.000 0.978 95 Y HN 0.055 nan 8.280 nan 0.000 0.513 96 R N -0.262 120.273 120.500 0.058 0.000 2.117 96 R HA -0.203 4.139 4.340 0.004 0.000 0.243 96 R C 2.121 178.246 176.300 -0.293 0.000 1.143 96 R CA 1.679 57.691 56.100 -0.146 0.000 0.968 96 R CB -1.585 28.566 30.300 -0.249 0.000 0.863 96 R HN 0.447 nan 8.270 nan 0.000 0.444 97 F N -0.717 119.218 119.950 -0.026 0.000 2.146 97 F HA -0.198 4.330 4.527 0.001 0.000 0.298 97 F C 2.403 178.159 175.800 -0.073 0.000 1.096 97 F CA 1.184 59.168 58.000 -0.028 0.000 1.275 97 F CB -0.763 38.238 39.000 0.002 0.000 1.008 97 F HN 0.013 nan 8.300 nan 0.000 0.480 98 Y N 1.067 121.306 120.300 -0.101 0.000 2.181 98 Y HA -0.248 4.306 4.550 0.007 0.000 0.288 98 Y C 2.471 178.181 175.900 -0.317 0.000 1.146 98 Y CA 1.976 59.930 58.100 -0.243 0.000 1.164 98 Y CB -0.525 37.705 38.460 -0.383 0.000 0.982 98 Y HN 0.172 nan 8.280 nan 0.000 0.515 99 E N -0.117 119.820 120.200 -0.439 0.000 2.110 99 E HA -0.253 4.100 4.350 0.004 0.000 0.193 99 E C 2.058 178.550 176.600 -0.181 0.000 0.988 99 E CA 1.636 57.861 56.400 -0.292 0.000 0.804 99 E CB -0.220 29.424 29.700 -0.092 0.000 0.745 99 E HN 0.583 nan 8.360 nan 0.000 0.458 100 M N 0.113 119.642 119.600 -0.118 0.000 2.149 100 M HA -0.181 4.301 4.480 0.004 0.000 0.261 100 M C 2.319 178.618 176.300 -0.000 0.000 1.064 100 M CA 1.012 56.318 55.300 0.010 0.000 1.102 100 M CB -0.188 32.431 32.600 0.032 0.000 1.369 100 M HN 0.216 nan 8.290 nan 0.000 0.408 101 L N 0.076 121.220 121.223 -0.131 0.000 2.072 101 L HA -0.143 4.199 4.340 0.004 0.000 0.205 101 L C 2.499 179.232 176.870 -0.228 0.000 1.079 101 L CA 1.737 56.476 54.840 -0.169 0.000 0.752 101 L CB -0.548 41.367 42.059 -0.240 0.000 0.906 101 L HN 0.235 nan 8.230 nan 0.000 0.436 102 Q N -0.772 118.815 119.800 -0.355 0.000 2.124 102 Q HA -0.121 4.222 4.340 0.004 0.000 0.202 102 Q C 2.239 178.134 176.000 -0.175 0.000 0.977 102 Q CA 1.826 57.469 55.803 -0.267 0.000 0.850 102 Q CB -0.245 28.344 28.738 -0.249 0.000 0.901 102 Q HN 0.489 nan 8.270 nan 0.000 0.429 103 V N -1.143 118.661 119.914 -0.184 0.000 2.379 103 V HA -0.156 3.967 4.120 0.004 0.000 0.243 103 V C 1.210 177.063 176.094 -0.402 0.000 1.035 103 V CA 1.368 63.489 62.300 -0.299 0.000 1.035 103 V CB -0.350 31.256 31.823 -0.361 0.000 0.673 103 V HN 0.276 nan 8.190 nan 0.000 0.457 104 Y N 0.255 120.515 120.300 -0.066 0.000 2.531 104 Y HA 0.367 4.920 4.550 0.004 0.000 0.249 104 Y C 2.164 178.033 175.900 -0.050 0.000 1.168 104 Y CA 0.265 58.337 58.100 -0.048 0.000 1.226 104 Y CB 0.206 38.643 38.460 -0.038 0.000 1.177 104 Y HN 0.217 nan 8.280 nan 0.000 0.527 105 G N 0.440 109.265 108.800 0.041 0.000 2.446 105 G HA2 -0.322 3.640 3.960 0.004 0.000 0.217 105 G HA3 -0.322 3.640 3.960 0.004 0.000 0.217 105 G C 1.770 176.677 174.900 0.012 0.000 1.168 105 G CA 1.894 46.998 45.100 0.006 0.000 0.771 105 G HN 0.413 nan 8.290 nan 0.000 0.551 106 T N -1.768 112.790 114.554 0.007 0.000 2.951 106 T HA -0.038 4.315 4.350 0.004 0.000 0.268 106 T C 2.299 177.020 174.700 0.035 0.000 1.073 106 T CA 1.816 63.926 62.100 0.016 0.000 1.134 106 T CB -0.476 68.396 68.868 0.007 0.000 0.884 106 T HN 0.167 nan 8.240 nan 0.000 0.479 107 T N 2.396 116.990 114.554 0.066 0.000 2.737 107 T HA 0.138 4.491 4.350 0.004 0.000 0.265 107 T C 1.887 176.629 174.700 0.069 0.000 1.038 107 T CA 0.950 63.110 62.100 0.101 0.000 1.144 107 T CB -0.500 68.501 68.868 0.220 0.000 0.866 107 T HN 0.266 nan 8.240 nan 0.000 0.434 108 L N 0.866 122.127 121.223 0.065 0.000 2.042 108 L HA -0.147 4.195 4.340 0.004 0.000 0.210 108 L C 2.713 179.557 176.870 -0.044 0.000 1.076 108 L CA 1.469 56.318 54.840 0.014 0.000 0.749 108 L CB -0.467 41.599 42.059 0.012 0.000 0.893 108 L HN 0.252 nan 8.230 nan 0.000 0.432 109 K N 0.362 120.726 120.400 -0.059 0.000 2.009 109 K HA -0.228 4.094 4.320 0.004 0.000 0.210 109 K C 2.127 178.613 176.600 -0.189 0.000 1.049 109 K CA 1.587 57.779 56.287 -0.158 0.000 0.929 109 K CB -0.153 32.315 32.500 -0.053 0.000 0.714 109 K HN 0.259 nan 8.250 nan 0.000 0.440 110 A N 1.358 124.166 122.820 -0.019 0.000 1.902 110 A HA -0.121 4.202 4.320 0.004 0.000 0.217 110 A C 2.165 179.773 177.584 0.040 0.000 1.181 110 A CA 1.413 53.480 52.037 0.051 0.000 0.623 110 A CB -0.569 18.469 19.000 0.062 0.000 0.818 110 A HN 0.361 nan 8.150 nan 0.000 0.443 111 L N -0.728 120.508 121.223 0.021 0.000 2.179 111 L HA -0.087 4.256 4.340 0.004 0.000 0.208 111 L C 2.458 179.368 176.870 0.066 0.000 1.096 111 L CA 0.579 55.441 54.840 0.038 0.000 0.779 111 L CB -0.424 41.657 42.059 0.036 0.000 0.922 111 L HN 0.233 nan 8.230 nan 0.000 0.443 112 V N -0.627 119.301 119.914 0.024 0.000 2.343 112 V HA -0.288 3.834 4.120 0.004 0.000 0.247 112 V C 2.534 178.699 176.094 0.117 0.000 1.051 112 V CA 1.604 63.957 62.300 0.088 0.000 1.036 112 V CB -0.729 31.031 31.823 -0.105 0.000 0.654 112 V HN 0.446 nan 8.190 nan 0.000 0.451 113 H N -0.153 118.987 119.070 0.118 0.000 2.357 113 H HA -0.126 4.432 4.556 0.003 0.000 0.301 113 H C 2.333 177.693 175.328 0.055 0.000 1.082 113 H CA 1.838 57.943 56.048 0.096 0.000 1.342 113 H CB -0.110 29.699 29.762 0.078 0.000 1.389 113 H HN 0.575 nan 8.280 nan 0.000 0.511 114 E N 1.062 121.346 120.200 0.141 0.000 2.072 114 E HA -0.121 4.231 4.350 0.004 0.000 0.191 114 E C 1.773 178.357 176.600 -0.026 0.000 0.985 114 E CA 0.940 57.373 56.400 0.055 0.000 0.801 114 E CB 0.233 29.953 29.700 0.035 0.000 0.750 114 E HN 0.336 nan 8.360 nan 0.000 0.452 115 K N -1.111 119.250 120.400 -0.065 0.000 2.186 115 K HA -0.003 4.320 4.320 0.004 0.000 0.202 115 K C 1.493 177.754 176.600 -0.564 0.000 1.052 115 K CA 0.873 56.977 56.287 -0.304 0.000 0.965 115 K CB 0.192 32.476 32.500 -0.359 0.000 0.746 115 K HN 0.153 nan 8.250 nan 0.000 0.457 116 F N -0.525 119.266 119.950 -0.266 0.000 2.557 116 F HA 0.264 4.794 4.527 0.005 0.000 0.278 116 F C 1.105 176.624 175.800 -0.467 0.000 1.051 116 F CA 0.269 57.908 58.000 -0.602 0.000 1.357 116 F CB 0.983 39.279 39.000 -1.173 0.000 1.104 116 F HN 0.085 nan 8.300 nan 0.000 0.654 117 G N 0.133 108.968 108.800 0.059 0.000 2.331 117 G HA2 -0.048 3.915 3.960 0.004 0.000 0.402 117 G HA3 -0.048 3.915 3.960 0.004 0.000 0.402 117 G C -1.882 173.281 174.900 0.438 0.000 1.275 117 G CA -0.993 44.247 45.100 0.233 0.000 1.003 117 G HN -0.019 nan 8.290 nan 0.000 0.500 118 D N 0.768 121.342 120.400 0.290 0.000 2.371 118 D HA 0.585 5.227 4.640 0.004 0.000 0.256 118 D C 0.839 177.321 176.300 0.302 0.000 1.193 118 D CA 2.194 56.298 54.000 0.173 0.000 0.881 118 D CB 0.492 41.298 40.800 0.011 0.000 1.143 118 D HN 1.693 nan 8.370 nan 0.000 0.473 119 G N 2.259 111.276 108.800 0.362 0.000 2.373 119 G HA2 0.233 4.195 3.960 0.004 0.000 0.250 119 G HA3 0.233 4.195 3.960 0.004 0.000 0.250 119 G C -1.081 173.956 174.900 0.228 0.000 1.304 119 G CA -0.198 45.020 45.100 0.197 0.000 0.948 119 G HN 0.747 nan 8.290 nan 0.000 0.474 120 I N -2.203 118.416 120.570 0.082 0.000 2.934 120 I HA 0.777 4.950 4.170 0.004 0.000 0.306 120 I C -0.978 175.153 176.117 0.023 0.000 1.110 120 I CA -1.512 59.815 61.300 0.046 0.000 1.019 120 I CB 2.210 40.207 38.000 -0.005 0.000 1.227 120 I HN 0.365 nan 8.210 nan 0.000 0.434 121 I N 3.585 124.137 120.570 -0.030 0.000 2.297 121 I HA 0.347 4.520 4.170 0.004 0.000 0.291 121 I C 1.097 177.186 176.117 -0.046 0.000 1.033 121 I CA -0.003 61.255 61.300 -0.069 0.000 1.253 121 I CB 0.353 38.272 38.000 -0.135 0.000 1.396 121 I HN 0.838 nan 8.210 nan 0.000 0.476 122 G N 4.380 113.162 108.800 -0.030 0.000 2.594 122 G HA2 0.330 4.292 3.960 0.004 0.000 0.243 122 G HA3 0.330 4.292 3.960 0.004 0.000 0.243 122 G C 0.538 175.391 174.900 -0.078 0.000 1.229 122 G CA -0.070 45.005 45.100 -0.041 0.000 0.843 122 G HN 0.782 nan 8.290 nan 0.000 0.578 123 A N 1.048 123.753 122.820 -0.192 0.000 2.423 123 A HA 0.399 4.721 4.320 0.004 0.000 0.246 123 A C 1.444 178.884 177.584 -0.239 0.000 1.278 123 A CA -0.011 51.752 52.037 -0.456 0.000 0.903 123 A CB 0.005 18.740 19.000 -0.441 0.000 0.997 123 A HN 0.464 nan 8.150 nan 0.000 0.510 124 I N -1.081 119.467 120.570 -0.035 0.000 3.345 124 I HA 0.094 4.267 4.170 0.004 0.000 0.258 124 I C 0.356 176.535 176.117 0.104 0.000 1.134 124 I CA 0.458 61.775 61.300 0.029 0.000 1.457 124 I CB -0.950 37.050 38.000 -0.001 0.000 1.425 124 I HN 0.280 nan 8.210 nan 0.000 0.461 125 N N 2.304 121.059 118.700 0.092 0.000 2.508 125 N HA 0.119 4.861 4.740 0.004 0.000 0.253 125 N C -1.466 174.162 175.510 0.198 0.000 1.145 125 N CA 0.172 53.284 53.050 0.103 0.000 0.973 125 N CB -0.340 38.179 38.487 0.053 0.000 1.305 125 N HN 0.079 nan 8.380 nan 0.000 0.506 126 F N 2.870 122.814 119.950 -0.009 0.000 2.669 126 F HA 0.345 4.876 4.527 0.007 0.000 0.315 126 F C -1.630 174.171 175.800 0.001 0.000 1.109 126 F CA -0.850 57.146 58.000 -0.008 0.000 1.028 126 F CB 0.965 39.960 39.000 -0.009 0.000 1.287 126 F HN 0.265 nan 8.300 nan 0.000 0.452 127 K N 5.724 125.727 120.400 -0.661 0.000 2.444 127 K HA 0.837 5.159 4.320 0.004 0.000 0.252 127 K C -2.268 173.793 176.600 -0.898 0.000 0.993 127 K CA -1.120 54.825 56.287 -0.571 0.000 0.847 127 K CB 3.186 35.535 32.500 -0.252 0.000 1.340 127 K HN 0.828 nan 8.250 nan 0.000 0.446 128 L N 1.170 122.136 121.223 -0.428 0.000 2.422 128 L HA 0.497 4.840 4.340 0.004 0.000 0.264 128 L C -1.952 174.844 176.870 -0.124 0.000 0.984 128 L CA -0.271 54.404 54.840 -0.277 0.000 0.819 128 L CB 2.016 44.033 42.059 -0.069 0.000 1.330 128 L HN 0.996 nan 8.230 nan 0.000 0.410 129 D N 3.324 123.667 120.400 -0.095 0.000 2.596 129 D HA 0.459 5.102 4.640 0.004 0.000 0.234 129 D C -1.672 174.612 176.300 -0.026 0.000 1.181 129 D CA -0.440 53.531 54.000 -0.049 0.000 0.856 129 D CB 2.607 43.380 40.800 -0.044 0.000 1.498 129 D HN 0.314 nan 8.370 nan 0.000 0.446 130 V N 1.006 120.914 119.914 -0.009 0.000 2.483 130 V HA 0.405 4.527 4.120 0.004 0.000 0.297 130 V C -0.422 175.683 176.094 0.018 0.000 1.027 130 V CA -0.729 61.578 62.300 0.012 0.000 0.855 130 V CB 1.664 33.496 31.823 0.015 0.000 0.995 130 V HN 0.418 nan 8.190 nan 0.000 0.424 131 K N 3.392 123.806 120.400 0.023 0.000 2.292 131 K HA 0.499 4.821 4.320 0.004 0.000 0.257 131 K C -0.588 176.029 176.600 0.029 0.000 0.940 131 K CA -0.778 55.522 56.287 0.022 0.000 0.811 131 K CB 2.550 35.058 32.500 0.014 0.000 1.120 131 K HN 0.631 nan 8.250 nan 0.000 0.428 132 K N 1.921 122.337 120.400 0.028 0.000 2.201 132 K HA 0.435 4.757 4.320 0.004 0.000 0.278 132 K C -0.468 176.145 176.600 0.021 0.000 1.027 132 K CA -0.568 55.736 56.287 0.028 0.000 0.909 132 K CB 0.796 33.314 32.500 0.030 0.000 1.062 132 K HN 0.430 nan 8.250 nan 0.000 0.465 133 V N 0.194 120.120 119.914 0.019 0.000 3.087 133 V HA 0.728 4.851 4.120 0.004 0.000 0.306 133 V C -0.552 175.550 176.094 0.014 0.000 1.187 133 V CA -1.243 61.066 62.300 0.015 0.000 0.999 133 V CB 1.247 33.077 31.823 0.012 0.000 1.049 133 V HN 0.897 nan 8.190 nan 0.000 0.431 134 A N 1.571 124.398 122.820 0.011 0.000 2.483 134 A HA 0.426 4.748 4.320 0.004 0.000 0.238 134 A C 0.116 177.705 177.584 0.009 0.000 1.070 134 A CA 0.303 52.346 52.037 0.010 0.000 0.770 134 A CB 0.062 19.067 19.000 0.009 0.000 1.008 134 A HN 1.061 nan 8.150 nan 0.000 0.497 135 D N 2.179 122.584 120.400 0.009 0.000 2.249 135 D HA 0.308 4.950 4.640 0.004 0.000 0.246 135 D C -1.628 174.676 176.300 0.006 0.000 1.114 135 D CA -1.729 52.275 54.000 0.007 0.000 0.854 135 D CB 1.374 42.179 40.800 0.007 0.000 1.132 135 D HN 0.140 nan 8.370 nan 0.000 0.461 136 P HA -0.119 nan 4.420 nan 0.000 0.218 136 P C 0.371 177.674 177.300 0.004 0.000 1.146 136 P CA 1.112 64.215 63.100 0.004 0.000 0.813 136 P CB 0.270 31.972 31.700 0.003 0.000 0.778 137 E N -1.019 119.183 120.200 0.005 0.000 2.489 137 E HA 0.314 4.667 4.350 0.004 0.000 0.193 137 E C 0.637 177.240 176.600 0.005 0.000 1.057 137 E CA 0.147 56.550 56.400 0.005 0.000 0.866 137 E CB -0.084 29.619 29.700 0.005 0.000 0.916 137 E HN 0.156 nan 8.360 nan 0.000 0.500 138 G N -0.037 108.766 108.800 0.006 0.000 2.742 138 G HA2 0.266 4.228 3.960 0.004 0.000 0.686 138 G HA3 0.266 4.228 3.960 0.004 0.000 0.686 138 G C 0.131 175.035 174.900 0.008 0.000 1.220 138 G CA -0.606 44.498 45.100 0.007 0.000 0.783 138 G HN 0.542 nan 8.290 nan 0.000 0.646 139 G N 0.721 109.527 108.800 0.009 0.000 2.545 139 G HA2 0.324 4.286 3.960 0.004 0.000 0.216 139 G HA3 0.324 4.286 3.960 0.004 0.000 0.216 139 G C -0.350 174.556 174.900 0.011 0.000 1.314 139 G CA 0.543 45.649 45.100 0.010 0.000 0.906 139 G HN 1.590 nan 8.290 nan 0.000 0.563 140 E N -0.134 120.074 120.200 0.013 0.000 2.317 140 E HA 0.666 5.019 4.350 0.004 0.000 0.270 140 E C -0.166 176.444 176.600 0.016 0.000 0.885 140 E CA -0.874 55.535 56.400 0.016 0.000 0.760 140 E CB 2.133 31.845 29.700 0.019 0.000 1.227 140 E HN 0.607 nan 8.360 nan 0.000 0.434 141 R N 0.605 121.115 120.500 0.017 0.000 2.854 141 R HA 0.764 5.106 4.340 0.004 0.000 0.271 141 R C -1.061 175.255 176.300 0.026 0.000 0.996 141 R CA -1.092 55.019 56.100 0.018 0.000 0.961 141 R CB 1.943 32.251 30.300 0.012 0.000 1.182 141 R HN 0.492 nan 8.270 nan 0.000 0.479 142 A N 1.493 124.334 122.820 0.034 0.000 2.292 142 A HA 0.533 4.855 4.320 0.004 0.000 0.319 142 A C -0.516 177.096 177.584 0.046 0.000 1.206 142 A CA -0.632 51.435 52.037 0.050 0.000 0.835 142 A CB 1.146 20.195 19.000 0.081 0.000 1.164 142 A HN 0.386 nan 8.150 nan 0.000 0.505 143 V N 4.156 124.094 119.914 0.041 0.000 2.313 143 V HA 0.302 4.424 4.120 0.004 0.000 0.278 143 V C -0.591 175.528 176.094 0.042 0.000 1.017 143 V CA -0.025 62.295 62.300 0.033 0.000 0.823 143 V CB 0.471 32.304 31.823 0.017 0.000 1.010 143 V HN 0.693 nan 8.190 nan 0.000 0.443 144 I N 3.929 124.537 120.570 0.064 0.000 2.321 144 I HA 0.379 4.551 4.170 0.004 0.000 0.291 144 I C 0.523 176.662 176.117 0.037 0.000 0.998 144 I CA 0.324 61.664 61.300 0.067 0.000 1.227 144 I CB 1.762 39.846 38.000 0.139 0.000 1.368 144 I HN 0.474 nan 8.210 nan 0.000 0.466 145 T N 7.565 122.117 114.554 -0.004 0.000 2.756 145 T HA 0.522 4.874 4.350 0.004 0.000 0.290 145 T C -0.092 174.557 174.700 -0.085 0.000 0.985 145 T CA -0.450 61.629 62.100 -0.035 0.000 0.955 145 T CB 0.351 69.187 68.868 -0.054 0.000 0.930 145 T HN 0.257 nan 8.240 nan 0.000 0.451 146 L N 3.904 125.103 121.223 -0.041 0.000 2.262 146 L HA 0.467 4.809 4.340 0.004 0.000 0.288 146 L C -0.009 176.788 176.870 -0.122 0.000 1.035 146 L CA -0.714 54.096 54.840 -0.050 0.000 0.820 146 L CB 0.679 42.879 42.059 0.235 0.000 1.204 146 L HN 0.526 nan 8.230 nan 0.000 0.424 147 D N 3.293 123.439 120.400 -0.423 0.000 2.446 147 D HA 0.520 5.162 4.640 0.004 0.000 0.251 147 D C -0.255 175.940 176.300 -0.175 0.000 1.137 147 D CA -0.149 53.710 54.000 -0.234 0.000 0.890 147 D CB 1.587 42.248 40.800 -0.231 0.000 1.071 147 D HN 0.565 nan 8.370 nan 0.000 0.528 148 G N 1.938 110.771 108.800 0.054 0.000 2.519 148 G HA2 0.460 4.422 3.960 0.004 0.000 0.307 148 G HA3 0.460 4.422 3.960 0.004 0.000 0.307 148 G C -0.877 174.062 174.900 0.064 0.000 1.266 148 G CA -0.915 44.289 45.100 0.173 0.000 0.970 148 G HN 0.307 nan 8.290 nan 0.000 0.481 149 K N 0.502 120.941 120.400 0.065 0.000 2.276 149 K HA 0.339 4.661 4.320 0.004 0.000 0.283 149 K C -0.667 175.952 176.600 0.031 0.000 1.044 149 K CA -0.669 55.647 56.287 0.048 0.000 0.944 149 K CB 0.450 32.974 32.500 0.040 0.000 1.012 149 K HN 0.447 nan 8.250 nan 0.000 0.472 150 Y N 5.181 125.419 120.300 -0.105 0.000 2.465 150 Y HA 0.299 4.851 4.550 0.003 0.000 0.331 150 Y C -1.145 174.737 175.900 -0.030 0.000 1.102 150 Y CA -0.522 57.490 58.100 -0.147 0.000 1.358 150 Y CB 0.467 38.839 38.460 -0.146 0.000 1.213 150 Y HN 0.557 nan 8.280 nan 0.000 0.525 151 L N 10.483 131.365 121.223 -0.568 0.000 2.316 151 L HA 0.629 4.971 4.340 0.004 0.000 0.280 151 L C -2.762 173.656 176.870 -0.754 0.000 1.006 151 L CA -2.552 51.970 54.840 -0.529 0.000 0.836 151 L CB 1.122 43.042 42.059 -0.233 0.000 1.221 151 L HN 0.476 nan 8.230 nan 0.000 0.418 152 P HA 0.229 nan 4.420 nan 0.000 0.275 152 P C -0.891 176.329 177.300 -0.134 0.000 1.228 152 P CA -0.209 62.650 63.100 -0.401 0.000 0.786 152 P CB 0.648 32.249 31.700 -0.165 0.000 0.927 153 T N 3.433 117.973 114.554 -0.022 0.000 2.727 153 T HA 0.276 4.628 4.350 0.004 0.000 0.298 153 T C 0.088 174.820 174.700 0.052 0.000 0.942 153 T CA -0.258 61.856 62.100 0.024 0.000 0.997 153 T CB -0.061 68.837 68.868 0.050 0.000 0.917 153 T HN 0.220 nan 8.240 nan 0.000 0.487 154 K N 3.614 124.052 120.400 0.062 0.000 2.164 154 K HA 0.553 4.875 4.320 0.004 0.000 0.258 154 K C -2.278 174.399 176.600 0.127 0.000 0.951 154 K CA -1.863 54.471 56.287 0.080 0.000 0.844 154 K CB 0.654 33.193 32.500 0.065 0.000 1.099 154 K HN 0.288 nan 8.250 nan 0.000 0.435 155 P HA -0.045 nan 4.420 nan 0.000 0.267 155 P C -1.033 176.350 177.300 0.139 0.000 1.195 155 P CA 0.101 63.229 63.100 0.047 0.000 0.773 155 P CB 0.221 31.910 31.700 -0.018 0.000 0.837 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574