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_G 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 4.488 125.063 120.570 0.008 0.000 2.872 2 I HA 0.165 4.337 4.170 0.004 0.000 0.291 2 I C -0.624 175.497 176.117 0.008 0.000 1.216 2 I CA 0.703 62.009 61.300 0.010 0.000 1.424 2 I CB 0.297 38.303 38.000 0.010 0.000 1.351 2 I HN 0.614 nan 8.210 nan 0.000 0.592 3 Q N 6.010 125.815 119.800 0.009 0.000 2.347 3 Q HA 0.457 4.799 4.340 0.004 0.000 0.271 3 Q C -1.167 174.837 176.000 0.006 0.000 1.064 3 Q CA -0.718 55.088 55.803 0.006 0.000 0.800 3 Q CB 2.147 30.889 28.738 0.007 0.000 1.304 3 Q HN 0.742 nan 8.270 nan 0.000 0.438 4 S N 1.126 116.828 115.700 0.003 0.000 2.570 4 S HA 0.654 5.126 4.470 0.004 0.000 0.286 4 S C -0.423 174.176 174.600 -0.001 0.000 1.099 4 S CA -0.880 57.321 58.200 0.001 0.000 0.913 4 S CB 2.413 65.614 63.200 0.001 0.000 1.085 4 S HN 0.349 nan 8.310 nan 0.000 0.480 5 Q N 0.796 120.594 119.800 -0.004 0.000 2.193 5 Q HA 0.517 4.859 4.340 0.004 0.000 0.246 5 Q C 0.687 176.683 176.000 -0.006 0.000 0.959 5 Q CA -0.510 55.290 55.803 -0.005 0.000 0.904 5 Q CB 1.667 30.401 28.738 -0.008 0.000 1.238 5 Q HN 0.941 nan 8.270 nan 0.000 0.469 6 I N -2.629 117.937 120.570 -0.006 0.000 4.526 6 I HA 0.349 4.521 4.170 0.004 0.000 0.330 6 I C 0.072 176.185 176.117 -0.008 0.000 1.323 6 I CA -0.221 61.075 61.300 -0.007 0.000 1.218 6 I CB 0.734 38.731 38.000 -0.006 0.000 1.233 6 I HN 0.254 nan 8.210 nan 0.000 0.430 7 N N 2.231 120.926 118.700 -0.008 0.000 2.448 7 N HA 0.280 5.023 4.740 0.004 0.000 0.279 7 N C 0.876 176.380 175.510 -0.010 0.000 1.025 7 N CA -0.814 52.231 53.050 -0.008 0.000 0.898 7 N CB 1.521 40.004 38.487 -0.006 0.000 1.303 7 N HN 0.288 nan 8.380 nan 0.000 0.495 8 R N 2.796 123.289 120.500 -0.012 0.000 2.193 8 R HA -0.026 4.316 4.340 0.004 0.000 0.229 8 R C 0.133 176.426 176.300 -0.012 0.000 1.110 8 R CA 0.926 57.018 56.100 -0.014 0.000 0.988 8 R CB -0.265 30.025 30.300 -0.017 0.000 0.871 8 R HN 0.394 nan 8.270 nan 0.000 0.458 9 N N 1.125 119.820 118.700 -0.009 0.000 2.331 9 N HA -0.066 4.676 4.740 0.004 0.000 0.180 9 N C 1.642 177.148 175.510 -0.006 0.000 1.019 9 N CA 0.839 53.885 53.050 -0.007 0.000 0.881 9 N CB -0.039 38.445 38.487 -0.006 0.000 0.972 9 N HN 0.217 nan 8.380 nan 0.000 0.435 10 I N 1.543 122.109 120.570 -0.006 0.000 2.099 10 I HA -0.212 3.960 4.170 0.004 0.000 0.239 10 I C 2.223 178.337 176.117 -0.005 0.000 1.066 10 I CA 1.225 62.522 61.300 -0.005 0.000 1.324 10 I CB -0.806 37.191 38.000 -0.004 0.000 1.037 10 I HN 0.097 nan 8.210 nan 0.000 0.401 11 R N 0.503 120.998 120.500 -0.008 0.000 2.115 11 R HA -0.046 4.297 4.340 0.004 0.000 0.230 11 R C 2.283 178.578 176.300 -0.009 0.000 1.111 11 R CA 0.853 56.947 56.100 -0.010 0.000 0.976 11 R CB -0.637 29.653 30.300 -0.017 0.000 0.870 11 R HN 0.419 nan 8.270 nan 0.000 0.445 12 L N 0.506 121.724 121.223 -0.009 0.000 2.093 12 L HA -0.151 4.191 4.340 0.004 0.000 0.208 12 L C 1.774 178.644 176.870 -0.000 0.000 1.085 12 L CA 1.054 55.890 54.840 -0.006 0.000 0.755 12 L CB -0.432 41.622 42.059 -0.008 0.000 0.904 12 L HN 0.024 nan 8.230 nan 0.000 0.435 13 D N 0.200 120.600 120.400 -0.001 0.000 2.117 13 D HA -0.174 4.468 4.640 0.004 0.000 0.197 13 D C 2.080 178.382 176.300 0.004 0.000 0.987 13 D CA 0.978 54.979 54.000 0.002 0.000 0.829 13 D CB -0.137 40.663 40.800 0.001 0.000 0.961 13 D HN 0.105 nan 8.370 nan 0.000 0.460 14 L N 1.174 122.399 121.223 0.003 0.000 2.012 14 L HA -0.151 4.191 4.340 0.004 0.000 0.210 14 L C 2.117 178.994 176.870 0.011 0.000 1.073 14 L CA 1.941 56.785 54.840 0.005 0.000 0.748 14 L CB -0.956 41.105 42.059 0.003 0.000 0.891 14 L HN -0.012 nan 8.230 nan 0.000 0.431 15 A N -0.868 121.959 122.820 0.011 0.000 1.908 15 A HA -0.231 4.091 4.320 0.004 0.000 0.218 15 A C 2.003 179.605 177.584 0.029 0.000 1.181 15 A CA 1.919 53.969 52.037 0.023 0.000 0.627 15 A CB -0.852 18.159 19.000 0.017 0.000 0.818 15 A HN 0.566 nan 8.150 nan 0.000 0.445 16 D N 0.081 120.493 120.400 0.020 0.000 2.117 16 D HA -0.056 4.586 4.640 0.004 0.000 0.197 16 D C 2.257 178.567 176.300 0.016 0.000 0.987 16 D CA 1.509 55.520 54.000 0.020 0.000 0.829 16 D CB -0.478 40.330 40.800 0.013 0.000 0.961 16 D HN 0.432 nan 8.370 nan 0.000 0.460 17 A N 0.932 123.759 122.820 0.012 0.000 1.877 17 A HA -0.145 4.177 4.320 0.004 0.000 0.216 17 A C 2.408 179.996 177.584 0.007 0.000 1.186 17 A CA 0.936 52.978 52.037 0.007 0.000 0.620 17 A CB -0.770 18.233 19.000 0.005 0.000 0.822 17 A HN 0.177 nan 8.150 nan 0.000 0.443 18 I N -0.257 120.321 120.570 0.014 0.000 2.163 18 I HA -0.287 3.885 4.170 0.004 0.000 0.243 18 I C 2.385 178.507 176.117 0.008 0.000 1.085 18 I CA 1.293 62.602 61.300 0.014 0.000 1.347 18 I CB -0.366 37.654 38.000 0.033 0.000 1.044 18 I HN 0.302 nan 8.210 nan 0.000 0.408 19 L N -0.218 121.021 121.223 0.025 0.000 2.083 19 L HA -0.232 4.111 4.340 0.004 0.000 0.209 19 L C 2.539 179.405 176.870 -0.007 0.000 1.083 19 L CA 0.911 55.763 54.840 0.020 0.000 0.752 19 L CB -0.479 41.613 42.059 0.055 0.000 0.899 19 L HN 0.308 nan 8.230 nan 0.000 0.433 20 L N -0.865 120.357 121.223 -0.002 0.000 2.044 20 L HA -0.159 4.183 4.340 0.004 0.000 0.205 20 L C 2.745 179.604 176.870 -0.019 0.000 1.075 20 L CA 1.859 56.694 54.840 -0.008 0.000 0.747 20 L CB -0.566 41.492 42.059 -0.003 0.000 0.903 20 L HN 0.144 nan 8.230 nan 0.000 0.435 21 S N -0.532 115.156 115.700 -0.019 0.000 2.359 21 S HA -0.318 4.154 4.470 0.004 0.000 0.224 21 S C 2.233 176.807 174.600 -0.043 0.000 1.035 21 S CA 1.970 60.155 58.200 -0.025 0.000 1.018 21 S CB -0.410 62.779 63.200 -0.019 0.000 0.876 21 S HN 0.531 nan 8.310 nan 0.000 0.448 22 K N 0.574 120.937 120.400 -0.062 0.000 2.044 22 K HA -0.129 4.193 4.320 0.004 0.000 0.210 22 K C 2.190 178.729 176.600 -0.102 0.000 1.049 22 K CA 1.481 57.703 56.287 -0.109 0.000 0.927 22 K CB -0.641 31.751 32.500 -0.179 0.000 0.713 22 K HN 0.409 nan 8.250 nan 0.000 0.443 23 A N 1.277 124.051 122.820 -0.076 0.000 1.877 23 A HA -0.196 4.126 4.320 0.004 0.000 0.216 23 A C 1.969 179.527 177.584 -0.042 0.000 1.186 23 A CA 1.938 53.941 52.037 -0.056 0.000 0.620 23 A CB -0.473 18.507 19.000 -0.032 0.000 0.822 23 A HN 0.368 nan 8.150 nan 0.000 0.443 24 K N -0.232 120.147 120.400 -0.034 0.000 2.074 24 K HA -0.151 4.171 4.320 0.004 0.000 0.209 24 K C 1.718 178.300 176.600 -0.030 0.000 1.048 24 K CA 1.838 58.110 56.287 -0.026 0.000 0.926 24 K CB -0.148 32.340 32.500 -0.021 0.000 0.713 24 K HN 0.422 nan 8.250 nan 0.000 0.444 25 K N 0.433 120.810 120.400 -0.039 0.000 2.444 25 K HA -0.043 4.279 4.320 0.004 0.000 0.193 25 K C -0.238 176.335 176.600 -0.046 0.000 1.024 25 K CA 0.293 56.557 56.287 -0.039 0.000 1.077 25 K CB 0.257 32.732 32.500 -0.041 0.000 0.833 25 K HN 0.057 nan 8.250 nan 0.000 0.517 26 D N 0.898 121.266 120.400 -0.053 0.000 2.689 26 D HA -0.164 4.478 4.640 0.004 0.000 0.237 26 D C -1.263 174.995 176.300 -0.069 0.000 1.148 26 D CA 0.396 54.363 54.000 -0.055 0.000 0.656 26 D CB -0.707 40.072 40.800 -0.036 0.000 1.050 26 D HN -0.064 nan 8.370 nan 0.000 0.426 27 L N 0.474 121.636 121.223 -0.102 0.000 2.360 27 L HA 0.573 4.915 4.340 0.004 0.000 0.271 27 L C 0.969 177.725 176.870 -0.191 0.000 1.057 27 L CA -0.530 54.237 54.840 -0.123 0.000 0.803 27 L CB 1.536 43.519 42.059 -0.127 0.000 1.207 27 L HN 0.261 nan 8.230 nan 0.000 0.445 28 S N 0.454 116.060 115.700 -0.156 0.000 2.651 28 S HA 0.450 4.922 4.470 0.004 0.000 0.291 28 S C 0.969 175.453 174.600 -0.195 0.000 1.141 28 S CA -0.472 57.627 58.200 -0.168 0.000 1.027 28 S CB 0.521 63.701 63.200 -0.034 0.000 1.043 28 S HN 0.370 nan 8.310 nan 0.000 0.530 29 F N 0.821 120.776 119.950 0.008 0.000 2.234 29 F HA 0.057 4.587 4.527 0.004 0.000 0.299 29 F C 2.764 178.571 175.800 0.012 0.000 1.087 29 F CA 1.073 59.078 58.000 0.008 0.000 1.340 29 F CB -0.676 38.328 39.000 0.006 0.000 1.031 29 F HN 0.783 nan 8.300 nan 0.000 0.500 30 A N 0.802 123.723 122.820 0.168 0.000 1.883 30 A HA -0.251 4.071 4.320 0.004 0.000 0.217 30 A C 2.189 179.814 177.584 0.069 0.000 1.186 30 A CA 2.022 54.120 52.037 0.103 0.000 0.624 30 A CB -0.871 18.173 19.000 0.074 0.000 0.822 30 A HN 0.558 nan 8.150 nan 0.000 0.444 31 E N -0.379 119.844 120.200 0.040 0.000 2.216 31 E HA -0.055 4.298 4.350 0.004 0.000 0.192 31 E C 1.836 178.448 176.600 0.021 0.000 0.988 31 E CA 0.887 57.299 56.400 0.020 0.000 0.834 31 E CB -0.393 29.307 29.700 -0.001 0.000 0.772 31 E HN 0.612 nan 8.360 nan 0.000 0.479 32 I N 1.869 122.453 120.570 0.023 0.000 2.286 32 I HA -0.221 3.951 4.170 0.004 0.000 0.248 32 I C 2.618 178.770 176.117 0.059 0.000 1.115 32 I CA 1.255 62.574 61.300 0.031 0.000 1.392 32 I CB -0.215 37.805 38.000 0.033 0.000 1.065 32 I HN 0.221 nan 8.210 nan 0.000 0.418 33 A N -0.629 122.241 122.820 0.083 0.000 2.066 33 A HA -0.140 4.182 4.320 0.004 0.000 0.218 33 A C 1.191 178.810 177.584 0.059 0.000 1.157 33 A CA 0.390 52.478 52.037 0.085 0.000 0.670 33 A CB -0.441 18.619 19.000 0.101 0.000 0.804 33 A HN 0.392 nan 8.150 nan 0.000 0.453 34 D N -0.480 119.947 120.400 0.046 0.000 2.458 34 D HA 0.281 4.923 4.640 0.004 0.000 0.243 34 D C 1.183 177.500 176.300 0.027 0.000 1.146 34 D CA 1.554 55.573 54.000 0.032 0.000 0.877 34 D CB 0.469 41.284 40.800 0.025 0.000 1.176 34 D HN 0.540 nan 8.370 nan 0.000 0.461 35 G N 2.885 111.699 108.800 0.023 0.000 2.176 35 G HA2 -0.273 3.689 3.960 0.004 0.000 0.232 35 G HA3 -0.273 3.689 3.960 0.004 0.000 0.232 35 G C 1.102 176.015 174.900 0.021 0.000 0.986 35 G CA 0.553 45.663 45.100 0.018 0.000 0.643 35 G HN 0.589 nan 8.290 nan 0.000 0.522 36 T N -0.265 114.306 114.554 0.029 0.000 3.044 36 T HA 0.400 4.752 4.350 0.004 0.000 0.255 36 T C 2.154 176.868 174.700 0.023 0.000 1.073 36 T CA 2.254 64.375 62.100 0.035 0.000 1.125 36 T CB -0.384 68.519 68.868 0.058 0.000 0.908 36 T HN 2.024 nan 8.240 nan 0.000 0.480 37 G N 1.065 109.874 108.800 0.014 0.000 2.162 37 G HA2 -0.201 3.761 3.960 0.004 0.000 0.260 37 G HA3 -0.201 3.761 3.960 0.004 0.000 0.260 37 G C -0.014 174.876 174.900 -0.016 0.000 0.976 37 G CA 0.293 45.392 45.100 -0.003 0.000 0.655 37 G HN 0.523 nan 8.290 nan 0.000 0.533 38 L N -0.154 121.072 121.223 0.006 0.000 2.341 38 L HA 0.810 5.152 4.340 0.004 0.000 0.267 38 L C 0.890 177.787 176.870 0.045 0.000 1.009 38 L CA -0.888 53.949 54.840 -0.005 0.000 0.819 38 L CB 1.953 44.031 42.059 0.031 0.000 1.323 38 L HN 0.251 nan 8.230 nan 0.000 0.425 39 A N 0.802 123.645 122.820 0.039 0.000 2.498 39 A HA 0.048 4.370 4.320 0.004 0.000 0.239 39 A C 1.148 178.798 177.584 0.109 0.000 1.068 39 A CA 0.029 52.102 52.037 0.061 0.000 0.766 39 A CB 0.248 19.274 19.000 0.044 0.000 1.003 39 A HN 0.970 nan 8.150 nan 0.000 0.497 40 E N 1.768 122.013 120.200 0.074 0.000 2.114 40 E HA -0.278 4.074 4.350 0.004 0.000 0.199 40 E C 2.067 178.695 176.600 0.047 0.000 1.008 40 E CA 1.696 58.140 56.400 0.073 0.000 0.810 40 E CB -0.126 29.609 29.700 0.058 0.000 0.739 40 E HN 0.836 nan 8.360 nan 0.000 0.456 41 A N 0.233 123.074 122.820 0.035 0.000 1.933 41 A HA -0.171 4.151 4.320 0.004 0.000 0.218 41 A C 1.934 179.535 177.584 0.028 0.000 1.175 41 A CA 1.192 53.228 52.037 -0.000 0.000 0.628 41 A CB -0.715 18.283 19.000 -0.004 0.000 0.814 41 A HN 0.467 nan 8.150 nan 0.000 0.444 42 F N 0.443 120.375 119.950 -0.029 0.000 2.128 42 F HA -0.103 4.427 4.527 0.005 0.000 0.295 42 F C 2.231 178.025 175.800 -0.009 0.000 1.100 42 F CA 1.865 59.856 58.000 -0.015 0.000 1.260 42 F CB -0.158 38.838 39.000 -0.008 0.000 1.009 42 F HN 0.023 nan 8.300 nan 0.000 0.476 43 V N -0.157 119.850 119.914 0.156 0.000 2.343 43 V HA -0.306 3.816 4.120 0.004 0.000 0.247 43 V C 2.312 178.393 176.094 -0.021 0.000 1.051 43 V CA 2.379 64.728 62.300 0.080 0.000 1.036 43 V CB -1.197 30.713 31.823 0.145 0.000 0.654 43 V HN 0.416 nan 8.190 nan 0.000 0.451 44 T N 0.567 115.100 114.554 -0.035 0.000 2.684 44 T HA -0.207 4.145 4.350 0.004 0.000 0.267 44 T C 2.095 176.686 174.700 -0.182 0.000 1.036 44 T CA 1.765 63.785 62.100 -0.133 0.000 1.148 44 T CB -0.513 68.152 68.868 -0.338 0.000 0.863 44 T HN 0.579 nan 8.240 nan 0.000 0.436 45 A N 1.436 124.129 122.820 -0.211 0.000 1.908 45 A HA 0.040 4.363 4.320 0.004 0.000 0.218 45 A C 2.629 180.073 177.584 -0.233 0.000 1.181 45 A CA 2.049 53.948 52.037 -0.230 0.000 0.627 45 A CB -1.111 17.736 19.000 -0.255 0.000 0.818 45 A HN 0.533 nan 8.150 nan 0.000 0.445 46 A N -0.289 122.358 122.820 -0.288 0.000 1.898 46 A HA -0.010 4.312 4.320 0.004 0.000 0.216 46 A C 2.131 179.657 177.584 -0.098 0.000 1.181 46 A CA 1.381 53.285 52.037 -0.222 0.000 0.620 46 A CB -0.601 18.260 19.000 -0.232 0.000 0.819 46 A HN 0.470 nan 8.150 nan 0.000 0.442 47 L N -0.748 120.447 121.223 -0.048 0.000 2.127 47 L HA -0.159 4.183 4.340 0.004 0.000 0.211 47 L C 1.848 178.721 176.870 0.004 0.000 1.089 47 L CA 1.078 55.928 54.840 0.016 0.000 0.757 47 L CB -0.471 41.651 42.059 0.105 0.000 0.899 47 L HN 0.378 nan 8.230 nan 0.000 0.434 48 L N -0.810 120.392 121.223 -0.035 0.000 2.611 48 L HA 0.199 4.541 4.340 0.004 0.000 0.229 48 L C 1.279 178.117 176.870 -0.053 0.000 1.137 48 L CA 0.464 55.281 54.840 -0.039 0.000 0.901 48 L CB -0.026 41.988 42.059 -0.075 0.000 1.098 48 L HN 0.457 nan 8.230 nan 0.000 0.456 49 G N -0.278 108.485 108.800 -0.062 0.000 2.159 49 G HA2 -0.220 3.742 3.960 0.004 0.000 0.227 49 G HA3 -0.220 3.742 3.960 0.004 0.000 0.227 49 G C 0.739 175.595 174.900 -0.072 0.000 0.986 49 G CA -0.075 44.992 45.100 -0.056 0.000 0.651 49 G HN 0.322 nan 8.290 nan 0.000 0.523 50 Q N -0.717 119.020 119.800 -0.106 0.000 2.246 50 Q HA 0.274 4.616 4.340 0.004 0.000 0.222 50 Q C 0.756 176.665 176.000 -0.152 0.000 0.851 50 Q CA 0.725 56.460 55.803 -0.113 0.000 0.945 50 Q CB 0.846 29.515 28.738 -0.114 0.000 1.122 50 Q HN 0.640 nan 8.270 nan 0.000 0.508 51 Q N -0.562 119.110 119.800 -0.214 0.000 2.462 51 Q HA 0.696 5.038 4.340 0.004 0.000 0.285 51 Q C -1.356 174.531 176.000 -0.189 0.000 1.035 51 Q CA -0.600 55.029 55.803 -0.289 0.000 0.799 51 Q CB 2.162 30.431 28.738 -0.781 0.000 1.452 51 Q HN 0.057 nan 8.270 nan 0.000 0.404 52 A N 1.672 124.452 122.820 -0.068 0.000 2.290 52 A HA 0.692 5.014 4.320 0.004 0.000 0.310 52 A C -0.462 177.186 177.584 0.107 0.000 1.202 52 A CA -0.491 51.557 52.037 0.019 0.000 0.837 52 A CB 0.378 19.411 19.000 0.054 0.000 1.139 52 A HN 0.577 nan 8.150 nan 0.000 0.509 53 L N 3.858 125.133 121.223 0.087 0.000 2.350 53 L HA 0.353 4.695 4.340 0.004 0.000 0.275 53 L C -1.795 175.143 176.870 0.114 0.000 1.099 53 L CA -1.870 53.059 54.840 0.150 0.000 0.808 53 L CB 1.129 43.247 42.059 0.098 0.000 1.149 53 L HN 0.513 nan 8.230 nan 0.000 0.442 54 P HA 0.018 nan 4.420 nan 0.000 0.271 54 P C 0.206 177.536 177.300 0.050 0.000 1.233 54 P CA -0.249 62.890 63.100 0.065 0.000 0.789 54 P CB 0.713 32.440 31.700 0.045 0.000 0.951 55 A N 1.545 124.386 122.820 0.035 0.000 1.892 55 A HA -0.239 4.083 4.320 0.004 0.000 0.218 55 A C 1.796 179.395 177.584 0.026 0.000 1.188 55 A CA 2.145 54.198 52.037 0.027 0.000 0.631 55 A CB -1.352 17.659 19.000 0.020 0.000 0.822 55 A HN 0.495 nan 8.150 nan 0.000 0.447 56 D N -0.102 120.312 120.400 0.024 0.000 2.097 56 D HA -0.053 4.590 4.640 0.004 0.000 0.195 56 D C 2.293 178.610 176.300 0.028 0.000 0.989 56 D CA 1.584 55.596 54.000 0.021 0.000 0.827 56 D CB -0.536 40.274 40.800 0.016 0.000 0.966 56 D HN 0.423 nan 8.370 nan 0.000 0.456 57 A N 1.174 124.017 122.820 0.038 0.000 1.883 57 A HA -0.110 4.212 4.320 0.004 0.000 0.217 57 A C 2.345 179.958 177.584 0.048 0.000 1.186 57 A CA 2.540 54.607 52.037 0.051 0.000 0.624 57 A CB -0.877 18.170 19.000 0.079 0.000 0.822 57 A HN 0.241 nan 8.150 nan 0.000 0.444 58 A N -0.386 122.462 122.820 0.046 0.000 1.908 58 A HA -0.208 4.114 4.320 0.004 0.000 0.218 58 A C 2.274 179.875 177.584 0.027 0.000 1.181 58 A CA 1.709 53.768 52.037 0.037 0.000 0.627 58 A CB -0.489 18.531 19.000 0.033 0.000 0.818 58 A HN 0.569 nan 8.150 nan 0.000 0.445 59 R N -1.415 119.099 120.500 0.024 0.000 2.066 59 R HA -0.077 4.265 4.340 0.004 0.000 0.232 59 R C 2.154 178.464 176.300 0.017 0.000 1.131 59 R CA 1.348 57.458 56.100 0.018 0.000 0.955 59 R CB -0.603 29.706 30.300 0.015 0.000 0.851 59 R HN 0.469 nan 8.270 nan 0.000 0.432 60 L N 0.987 122.222 121.223 0.021 0.000 1.970 60 L HA -0.200 4.142 4.340 0.004 0.000 0.212 60 L C 2.419 179.301 176.870 0.021 0.000 1.071 60 L CA 1.779 56.631 54.840 0.020 0.000 0.751 60 L CB -0.566 41.507 42.059 0.024 0.000 0.889 60 L HN 0.117 nan 8.230 nan 0.000 0.432 61 V N -2.674 117.257 119.914 0.028 0.000 2.427 61 V HA -0.051 4.071 4.120 0.004 0.000 0.248 61 V C 2.355 178.459 176.094 0.018 0.000 1.051 61 V CA 1.638 63.955 62.300 0.027 0.000 1.048 61 V CB -2.044 29.803 31.823 0.041 0.000 0.666 61 V HN 0.446 nan 8.190 nan 0.000 0.456 62 G N -0.047 108.763 108.800 0.017 0.000 2.450 62 G HA2 -0.133 3.829 3.960 0.004 0.000 0.220 62 G HA3 -0.133 3.829 3.960 0.004 0.000 0.220 62 G C 1.664 176.568 174.900 0.007 0.000 1.130 62 G CA 1.246 46.353 45.100 0.012 0.000 0.760 62 G HN 0.922 nan 8.290 nan 0.000 0.557 63 A N 0.585 123.409 122.820 0.007 0.000 1.930 63 A HA 0.167 4.489 4.320 0.004 0.000 0.215 63 A C 2.264 179.848 177.584 0.000 0.000 1.176 63 A CA 1.589 53.628 52.037 0.004 0.000 0.632 63 A CB -0.210 18.793 19.000 0.005 0.000 0.819 63 A HN 0.339 nan 8.150 nan 0.000 0.445 64 K N -0.459 119.941 120.400 0.001 0.000 2.147 64 K HA -0.004 4.319 4.320 0.004 0.000 0.205 64 K C 1.096 177.688 176.600 -0.012 0.000 1.049 64 K CA 1.224 57.507 56.287 -0.006 0.000 0.936 64 K CB -0.227 32.270 32.500 -0.005 0.000 0.722 64 K HN 0.431 nan 8.250 nan 0.000 0.446 65 L N 0.354 121.571 121.223 -0.009 0.000 2.640 65 L HA 0.077 4.419 4.340 0.004 0.000 0.230 65 L C -0.525 176.339 176.870 -0.009 0.000 1.123 65 L CA -0.163 54.669 54.840 -0.014 0.000 0.900 65 L CB 0.212 42.265 42.059 -0.010 0.000 1.146 65 L HN 0.116 nan 8.230 nan 0.000 0.484 66 D N 1.038 121.435 120.400 -0.006 0.000 2.723 66 D HA -0.163 4.479 4.640 0.004 0.000 0.236 66 D C -0.111 176.188 176.300 -0.002 0.000 1.138 66 D CA 0.839 54.836 54.000 -0.004 0.000 0.676 66 D CB -1.076 39.720 40.800 -0.006 0.000 1.069 66 D HN 0.200 nan 8.370 nan 0.000 0.430 67 L N 0.608 121.831 121.223 0.000 0.000 2.395 67 L HA 0.225 4.568 4.340 0.004 0.000 0.269 67 L C 1.324 178.195 176.870 0.003 0.000 1.133 67 L CA -0.676 54.165 54.840 0.002 0.000 0.812 67 L CB 0.574 42.636 42.059 0.005 0.000 1.125 67 L HN 0.029 nan 8.230 nan 0.000 0.452 68 D N 0.731 121.132 120.400 0.003 0.000 2.398 68 D HA 0.001 4.643 4.640 0.004 0.000 0.247 68 D C 0.634 176.937 176.300 0.004 0.000 1.227 68 D CA -0.419 53.583 54.000 0.003 0.000 0.980 68 D CB 0.736 41.537 40.800 0.002 0.000 1.106 68 D HN 0.347 nan 8.370 nan 0.000 0.493 69 E N -0.273 119.929 120.200 0.004 0.000 2.150 69 E HA -0.126 4.227 4.350 0.004 0.000 0.193 69 E C 1.167 177.770 176.600 0.005 0.000 0.985 69 E CA 0.848 57.251 56.400 0.005 0.000 0.814 69 E CB -0.127 29.575 29.700 0.004 0.000 0.752 69 E HN 0.500 nan 8.360 nan 0.000 0.466 70 D N 0.170 120.572 120.400 0.004 0.000 2.144 70 D HA -0.048 4.594 4.640 0.004 0.000 0.200 70 D C 1.983 178.286 176.300 0.004 0.000 0.978 70 D CA 0.792 54.794 54.000 0.004 0.000 0.833 70 D CB -0.106 40.696 40.800 0.003 0.000 0.961 70 D HN -0.020 nan 8.370 nan 0.000 0.470 71 S N 0.230 115.933 115.700 0.004 0.000 2.368 71 S HA -0.070 4.402 4.470 0.004 0.000 0.224 71 S C 2.166 176.770 174.600 0.007 0.000 1.029 71 S CA 0.460 58.663 58.200 0.005 0.000 0.988 71 S CB -0.091 63.112 63.200 0.005 0.000 0.838 71 S HN 0.244 nan 8.310 nan 0.000 0.462 72 I N 0.955 121.530 120.570 0.008 0.000 2.286 72 I HA -0.155 4.018 4.170 0.004 0.000 0.248 72 I C 2.210 178.334 176.117 0.012 0.000 1.115 72 I CA 0.648 61.955 61.300 0.011 0.000 1.392 72 I CB -0.210 37.797 38.000 0.011 0.000 1.065 72 I HN 0.218 nan 8.210 nan 0.000 0.418 73 L N 0.502 121.731 121.223 0.009 0.000 2.027 73 L HA -0.161 4.181 4.340 0.004 0.000 0.206 73 L C 2.295 179.170 176.870 0.008 0.000 1.074 73 L CA 1.799 56.645 54.840 0.009 0.000 0.745 73 L CB -0.512 41.551 42.059 0.007 0.000 0.898 73 L HN 0.122 nan 8.230 nan 0.000 0.433 74 L N -1.053 120.173 121.223 0.006 0.000 2.043 74 L HA -0.285 4.057 4.340 0.004 0.000 0.212 74 L C 2.496 179.368 176.870 0.003 0.000 1.075 74 L CA 1.397 56.239 54.840 0.003 0.000 0.752 74 L CB -0.605 41.455 42.059 0.002 0.000 0.891 74 L HN 0.320 nan 8.230 nan 0.000 0.432 75 L N -0.822 120.404 121.223 0.006 0.000 2.265 75 L HA -0.230 4.112 4.340 0.004 0.000 0.215 75 L C 2.341 179.218 176.870 0.012 0.000 1.117 75 L CA 1.042 55.886 54.840 0.006 0.000 0.782 75 L CB -0.370 41.696 42.059 0.012 0.000 0.914 75 L HN 0.385 nan 8.230 nan 0.000 0.441 76 Q N -0.937 118.873 119.800 0.017 0.000 2.451 76 Q HA 0.098 4.440 4.340 0.004 0.000 0.206 76 Q C 0.474 176.487 176.000 0.021 0.000 0.947 76 Q CA 0.136 55.954 55.803 0.025 0.000 0.937 76 Q CB 0.221 28.973 28.738 0.024 0.000 1.025 76 Q HN 0.472 nan 8.270 nan 0.000 0.511 77 M N 1.148 120.755 119.600 0.011 0.000 2.233 77 M HA 0.136 4.618 4.480 0.004 0.000 0.350 77 M C -0.085 176.219 176.300 0.006 0.000 1.176 77 M CA -0.410 54.895 55.300 0.008 0.000 1.150 77 M CB 0.790 33.391 32.600 0.002 0.000 1.530 77 M HN -0.018 nan 8.290 nan 0.000 0.459 78 I N 5.015 125.590 120.570 0.009 0.000 2.587 78 I HA 0.120 4.292 4.170 0.004 0.000 0.284 78 I C -1.816 174.298 176.117 -0.004 0.000 1.134 78 I CA -2.210 59.094 61.300 0.007 0.000 1.410 78 I CB -0.575 37.432 38.000 0.011 0.000 1.392 78 I HN 0.326 nan 8.210 nan 0.000 0.545 79 P HA 0.107 nan 4.420 nan 0.000 0.276 79 P C -0.483 176.806 177.300 -0.019 0.000 1.244 79 P CA -0.722 62.365 63.100 -0.022 0.000 0.801 79 P CB 1.384 33.062 31.700 -0.038 0.000 1.006 80 L N 3.311 124.522 121.223 -0.019 0.000 2.334 80 L HA 0.224 4.566 4.340 0.004 0.000 0.286 80 L C 0.458 177.313 176.870 -0.025 0.000 1.108 80 L CA -0.211 54.618 54.840 -0.019 0.000 0.875 80 L CB -0.928 41.121 42.059 -0.015 0.000 1.246 80 L HN 0.394 nan 8.230 nan 0.000 0.439 81 R N 3.410 123.893 120.500 -0.029 0.000 2.539 81 R HA 0.587 4.929 4.340 0.004 0.000 0.275 81 R C 0.131 176.410 176.300 -0.034 0.000 1.077 81 R CA 0.086 56.164 56.100 -0.036 0.000 1.097 81 R CB 0.817 31.093 30.300 -0.041 0.000 1.018 81 R HN 0.852 nan 8.270 nan 0.000 0.483 82 G N 0.618 109.395 108.800 -0.038 0.000 2.141 82 G HA2 -0.057 3.905 3.960 0.004 0.000 0.177 82 G HA3 -0.057 3.905 3.960 0.004 0.000 0.177 82 G C 0.127 175.007 174.900 -0.034 0.000 1.510 82 G CA -0.510 44.569 45.100 -0.035 0.000 1.082 82 G HN 0.842 nan 8.290 nan 0.000 0.622 83 C N 1.463 120.740 119.300 -0.038 0.000 2.563 83 C HA 0.553 5.015 4.460 0.004 0.000 0.268 83 C C 1.259 176.233 174.990 -0.026 0.000 1.365 83 C CA -0.395 58.601 59.018 -0.036 0.000 1.754 83 C CB -1.291 26.420 27.740 -0.048 0.000 1.932 83 C HN 0.569 nan 8.230 nan 0.000 0.536 84 I N 2.707 123.262 120.570 -0.025 0.000 2.395 84 I HA 0.178 4.350 4.170 0.004 0.000 0.289 84 I C 1.331 177.435 176.117 -0.021 0.000 1.023 84 I CA 0.262 61.549 61.300 -0.022 0.000 1.350 84 I CB 0.818 38.801 38.000 -0.028 0.000 1.409 84 I HN 0.168 nan 8.210 nan 0.000 0.507 85 D N 3.740 124.130 120.400 -0.017 0.000 2.097 85 D HA -0.215 4.427 4.640 0.004 0.000 0.195 85 D C 0.560 176.849 176.300 -0.019 0.000 0.989 85 D CA 1.620 55.611 54.000 -0.015 0.000 0.827 85 D CB 0.265 41.059 40.800 -0.010 0.000 0.966 85 D HN 0.585 nan 8.370 nan 0.000 0.456 86 D N -1.600 118.785 120.400 -0.025 0.000 2.846 86 D HA 0.247 4.889 4.640 0.004 0.000 0.279 86 D C 0.031 176.305 176.300 -0.044 0.000 1.222 86 D CA -0.300 53.684 54.000 -0.028 0.000 0.769 86 D CB -0.180 40.606 40.800 -0.023 0.000 1.299 86 D HN 0.176 nan 8.370 nan 0.000 0.537 87 R N -0.166 120.305 120.500 -0.048 0.000 2.299 87 R HA -0.203 4.139 4.340 0.004 0.000 0.153 87 R C -0.030 176.186 176.300 -0.139 0.000 0.885 87 R CA 1.525 57.587 56.100 -0.064 0.000 1.883 87 R CB -1.188 29.086 30.300 -0.043 0.000 0.864 87 R HN 0.305 nan 8.270 nan 0.000 0.666 88 I N 2.204 122.667 120.570 -0.179 0.000 2.389 88 I HA 0.345 4.517 4.170 0.004 0.000 0.288 88 I C -2.191 173.837 176.117 -0.147 0.000 0.999 88 I CA -3.142 57.954 61.300 -0.341 0.000 1.129 88 I CB 0.936 38.740 38.000 -0.325 0.000 1.288 88 I HN -0.084 nan 8.210 nan 0.000 0.444 89 P HA 0.206 nan 4.420 nan 0.000 0.271 89 P C 0.923 178.286 177.300 0.106 0.000 1.218 89 P CA -0.087 63.038 63.100 0.040 0.000 0.780 89 P CB 0.576 32.335 31.700 0.098 0.000 0.901 90 T N -2.366 112.222 114.554 0.057 0.000 3.051 90 T HA 0.018 4.370 4.350 0.004 0.000 0.255 90 T C 0.482 175.211 174.700 0.049 0.000 1.085 90 T CA 0.178 62.296 62.100 0.030 0.000 1.109 90 T CB -0.554 68.315 68.868 0.001 0.000 0.921 90 T HN 0.323 nan 8.240 nan 0.000 0.488 91 D N 2.804 123.254 120.400 0.082 0.000 2.348 91 D HA 0.250 4.892 4.640 0.004 0.000 0.253 91 D C -1.567 174.816 176.300 0.138 0.000 1.161 91 D CA -2.174 51.877 54.000 0.085 0.000 0.876 91 D CB 1.492 42.342 40.800 0.082 0.000 1.160 91 D HN -0.044 nan 8.370 nan 0.000 0.459 92 P HA -0.169 nan 4.420 nan 0.000 0.216 92 P C 1.063 178.467 177.300 0.172 0.000 1.153 92 P CA 1.366 64.545 63.100 0.131 0.000 0.858 92 P CB 0.135 31.874 31.700 0.065 0.000 0.789 93 T N -1.095 113.548 114.554 0.148 0.000 2.708 93 T HA -0.113 4.240 4.350 0.004 0.000 0.266 93 T C 1.803 176.673 174.700 0.284 0.000 1.037 93 T CA 1.468 63.673 62.100 0.176 0.000 1.146 93 T CB -0.731 68.231 68.868 0.157 0.000 0.865 93 T HN 0.111 nan 8.240 nan 0.000 0.435 94 M N -0.308 119.446 119.600 0.257 0.000 2.156 94 M HA 0.008 4.490 4.480 0.004 0.000 0.264 94 M C 2.203 178.692 176.300 0.315 0.000 1.067 94 M CA 1.413 56.892 55.300 0.298 0.000 1.131 94 M CB -0.495 32.204 32.600 0.165 0.000 1.368 94 M HN 0.206 nan 8.290 nan 0.000 0.416 95 Y N 1.600 121.998 120.300 0.163 0.000 2.165 95 Y HA -0.269 4.279 4.550 -0.003 0.000 0.286 95 Y C 2.388 178.383 175.900 0.159 0.000 1.155 95 Y CA 1.681 59.873 58.100 0.155 0.000 1.164 95 Y CB -0.116 38.399 38.460 0.091 0.000 0.978 95 Y HN 0.055 nan 8.280 nan 0.000 0.513 96 R N -0.152 120.400 120.500 0.087 0.000 2.133 96 R HA -0.227 4.115 4.340 0.004 0.000 0.247 96 R C 2.082 178.204 176.300 -0.298 0.000 1.151 96 R CA 1.860 57.874 56.100 -0.142 0.000 0.971 96 R CB -1.667 28.469 30.300 -0.274 0.000 0.866 96 R HN 0.461 nan 8.270 nan 0.000 0.447 97 F N -0.933 119.001 119.950 -0.025 0.000 2.163 97 F HA -0.164 4.364 4.527 0.001 0.000 0.297 97 F C 2.389 178.144 175.800 -0.073 0.000 1.094 97 F CA 1.004 58.987 58.000 -0.028 0.000 1.290 97 F CB -0.807 38.194 39.000 0.002 0.000 1.017 97 F HN -0.005 nan 8.300 nan 0.000 0.483 98 Y N 1.216 121.460 120.300 -0.095 0.000 2.165 98 Y HA -0.280 4.275 4.550 0.007 0.000 0.286 98 Y C 2.494 178.204 175.900 -0.316 0.000 1.155 98 Y CA 2.097 60.047 58.100 -0.249 0.000 1.164 98 Y CB -0.569 37.654 38.460 -0.394 0.000 0.978 98 Y HN 0.189 nan 8.280 nan 0.000 0.513 99 E N -0.236 119.686 120.200 -0.464 0.000 2.110 99 E HA -0.247 4.105 4.350 0.004 0.000 0.193 99 E C 2.132 178.616 176.600 -0.193 0.000 0.988 99 E CA 1.569 57.775 56.400 -0.323 0.000 0.804 99 E CB -0.237 29.391 29.700 -0.119 0.000 0.745 99 E HN 0.574 nan 8.360 nan 0.000 0.458 100 M N 0.373 119.901 119.600 -0.120 0.000 2.144 100 M HA -0.225 4.257 4.480 0.004 0.000 0.260 100 M C 2.250 178.549 176.300 -0.001 0.000 1.067 100 M CA 1.390 56.694 55.300 0.007 0.000 1.095 100 M CB -0.218 32.397 32.600 0.024 0.000 1.365 100 M HN 0.235 nan 8.290 nan 0.000 0.406 101 L N -0.702 120.446 121.223 -0.126 0.000 2.109 101 L HA -0.180 4.163 4.340 0.004 0.000 0.207 101 L C 2.673 179.406 176.870 -0.227 0.000 1.086 101 L CA 0.926 55.672 54.840 -0.158 0.000 0.760 101 L CB -0.780 41.154 42.059 -0.207 0.000 0.910 101 L HN 0.375 nan 8.230 nan 0.000 0.437 102 Q N -0.312 119.271 119.800 -0.363 0.000 2.170 102 Q HA -0.124 4.218 4.340 0.004 0.000 0.203 102 Q C 2.278 178.167 176.000 -0.185 0.000 0.976 102 Q CA 1.264 56.895 55.803 -0.286 0.000 0.858 102 Q CB -0.025 28.531 28.738 -0.305 0.000 0.907 102 Q HN 0.412 nan 8.270 nan 0.000 0.433 103 V N -1.294 118.509 119.914 -0.185 0.000 2.500 103 V HA -0.126 3.996 4.120 0.004 0.000 0.243 103 V C 1.117 176.957 176.094 -0.423 0.000 1.039 103 V CA 1.218 63.335 62.300 -0.304 0.000 1.053 103 V CB -0.295 31.316 31.823 -0.354 0.000 0.695 103 V HN 0.249 nan 8.190 nan 0.000 0.463 104 Y N 0.315 120.574 120.300 -0.070 0.000 2.481 104 Y HA 0.380 4.932 4.550 0.003 0.000 0.247 104 Y C 2.208 178.078 175.900 -0.050 0.000 1.151 104 Y CA 0.345 58.416 58.100 -0.049 0.000 1.238 104 Y CB 0.163 38.600 38.460 -0.037 0.000 1.179 104 Y HN 0.206 nan 8.280 nan 0.000 0.524 105 G N 0.304 109.120 108.800 0.027 0.000 2.418 105 G HA2 -0.302 3.660 3.960 0.004 0.000 0.217 105 G HA3 -0.302 3.660 3.960 0.004 0.000 0.217 105 G C 1.804 176.710 174.900 0.009 0.000 1.158 105 G CA 1.789 46.892 45.100 0.005 0.000 0.771 105 G HN 0.416 nan 8.290 nan 0.000 0.545 106 T N -1.644 112.910 114.554 0.001 0.000 2.867 106 T HA -0.088 4.264 4.350 0.004 0.000 0.268 106 T C 2.281 176.999 174.700 0.029 0.000 1.057 106 T CA 2.000 64.106 62.100 0.011 0.000 1.136 106 T CB -0.601 68.268 68.868 0.002 0.000 0.874 106 T HN 0.162 nan 8.240 nan 0.000 0.466 107 T N 2.213 116.800 114.554 0.055 0.000 2.812 107 T HA 0.182 4.534 4.350 0.004 0.000 0.264 107 T C 1.901 176.640 174.700 0.066 0.000 1.042 107 T CA 0.927 63.081 62.100 0.089 0.000 1.140 107 T CB -0.471 68.513 68.868 0.193 0.000 0.870 107 T HN 0.279 nan 8.240 nan 0.000 0.445 108 L N 0.907 122.167 121.223 0.063 0.000 2.012 108 L HA -0.162 4.180 4.340 0.004 0.000 0.210 108 L C 2.713 179.557 176.870 -0.043 0.000 1.073 108 L CA 1.529 56.379 54.840 0.017 0.000 0.748 108 L CB -0.486 41.583 42.059 0.016 0.000 0.891 108 L HN 0.222 nan 8.230 nan 0.000 0.431 109 K N 0.208 120.572 120.400 -0.058 0.000 2.009 109 K HA -0.231 4.091 4.320 0.004 0.000 0.210 109 K C 2.138 178.624 176.600 -0.190 0.000 1.049 109 K CA 1.568 57.758 56.287 -0.162 0.000 0.929 109 K CB -0.146 32.331 32.500 -0.039 0.000 0.714 109 K HN 0.278 nan 8.250 nan 0.000 0.440 110 A N 1.342 124.150 122.820 -0.019 0.000 1.877 110 A HA -0.133 4.189 4.320 0.004 0.000 0.216 110 A C 2.174 179.779 177.584 0.036 0.000 1.186 110 A CA 1.442 53.509 52.037 0.050 0.000 0.620 110 A CB -0.627 18.408 19.000 0.057 0.000 0.822 110 A HN 0.340 nan 8.150 nan 0.000 0.443 111 L N -0.734 120.500 121.223 0.018 0.000 2.109 111 L HA -0.115 4.227 4.340 0.004 0.000 0.207 111 L C 2.532 179.437 176.870 0.059 0.000 1.086 111 L CA 0.773 55.632 54.840 0.032 0.000 0.760 111 L CB -0.574 41.506 42.059 0.035 0.000 0.910 111 L HN 0.234 nan 8.230 nan 0.000 0.437 112 V N -0.407 119.527 119.914 0.033 0.000 2.287 112 V HA -0.328 3.794 4.120 0.004 0.000 0.248 112 V C 2.585 178.742 176.094 0.106 0.000 1.053 112 V CA 1.797 64.159 62.300 0.102 0.000 1.027 112 V CB -0.754 31.001 31.823 -0.113 0.000 0.646 112 V HN 0.458 nan 8.190 nan 0.000 0.447 113 H N -0.312 118.829 119.070 0.118 0.000 2.357 113 H HA -0.142 4.415 4.556 0.003 0.000 0.301 113 H C 2.312 177.671 175.328 0.051 0.000 1.082 113 H CA 1.790 57.893 56.048 0.092 0.000 1.342 113 H CB -0.241 29.566 29.762 0.074 0.000 1.389 113 H HN 0.606 nan 8.280 nan 0.000 0.511 114 E N 1.308 121.589 120.200 0.135 0.000 2.058 114 E HA -0.168 4.184 4.350 0.004 0.000 0.194 114 E C 1.815 178.392 176.600 -0.038 0.000 0.997 114 E CA 1.382 57.810 56.400 0.046 0.000 0.801 114 E CB 0.177 29.892 29.700 0.025 0.000 0.746 114 E HN 0.378 nan 8.360 nan 0.000 0.450 115 K N -1.182 119.158 120.400 -0.099 0.000 2.116 115 K HA -0.028 4.294 4.320 0.004 0.000 0.203 115 K C 1.649 177.919 176.600 -0.550 0.000 1.052 115 K CA 1.161 57.232 56.287 -0.360 0.000 0.952 115 K CB 0.097 32.271 32.500 -0.544 0.000 0.729 115 K HN 0.167 nan 8.250 nan 0.000 0.446 116 F N -0.676 119.110 119.950 -0.272 0.000 2.537 116 F HA 0.281 4.811 4.527 0.004 0.000 0.277 116 F C 1.143 176.670 175.800 -0.455 0.000 1.013 116 F CA 0.307 57.938 58.000 -0.614 0.000 1.332 116 F CB 0.871 39.135 39.000 -1.227 0.000 1.108 116 F HN 0.116 nan 8.300 nan 0.000 0.679 117 G N -0.040 108.792 108.800 0.054 0.000 2.316 117 G HA2 -0.037 3.925 3.960 0.004 0.000 0.349 117 G HA3 -0.037 3.925 3.960 0.004 0.000 0.349 117 G C -1.848 173.296 174.900 0.406 0.000 1.274 117 G CA -0.980 44.250 45.100 0.216 0.000 1.018 117 G HN -0.033 nan 8.290 nan 0.000 0.486 118 D N 0.702 121.266 120.400 0.273 0.000 2.424 118 D HA 0.568 5.210 4.640 0.004 0.000 0.244 118 D C 0.945 177.443 176.300 0.330 0.000 1.134 118 D CA 2.400 56.504 54.000 0.174 0.000 0.881 118 D CB 0.769 41.585 40.800 0.026 0.000 1.191 118 D HN 1.849 nan 8.370 nan 0.000 0.445 119 G N 1.692 110.693 108.800 0.335 0.000 2.260 119 G HA2 0.138 4.100 3.960 0.004 0.000 0.250 119 G HA3 0.138 4.100 3.960 0.004 0.000 0.250 119 G C -0.927 174.128 174.900 0.258 0.000 1.340 119 G CA -0.209 45.025 45.100 0.223 0.000 1.056 119 G HN 0.839 nan 8.290 nan 0.000 0.471 120 I N -2.362 118.285 120.570 0.129 0.000 2.969 120 I HA 0.780 4.952 4.170 0.004 0.000 0.307 120 I C -0.663 175.478 176.117 0.040 0.000 1.149 120 I CA -1.605 59.734 61.300 0.066 0.000 1.008 120 I CB 2.126 40.128 38.000 0.004 0.000 1.232 120 I HN 0.445 nan 8.210 nan 0.000 0.435 121 I N 3.088 123.636 120.570 -0.037 0.000 2.352 121 I HA 0.355 4.527 4.170 0.004 0.000 0.290 121 I C 1.017 177.106 176.117 -0.046 0.000 1.036 121 I CA 0.100 61.356 61.300 -0.074 0.000 1.336 121 I CB 0.533 38.461 38.000 -0.119 0.000 1.407 121 I HN 0.837 nan 8.210 nan 0.000 0.497 122 G N 4.127 112.914 108.800 -0.021 0.000 2.467 122 G HA2 0.419 4.381 3.960 0.004 0.000 0.257 122 G HA3 0.419 4.381 3.960 0.004 0.000 0.257 122 G C 0.426 175.286 174.900 -0.066 0.000 1.227 122 G CA -0.157 44.924 45.100 -0.032 0.000 0.835 122 G HN 0.790 nan 8.290 nan 0.000 0.556 123 A N 1.456 124.162 122.820 -0.190 0.000 2.390 123 A HA 0.360 4.682 4.320 0.004 0.000 0.232 123 A C 1.586 179.054 177.584 -0.193 0.000 1.233 123 A CA 0.030 51.782 52.037 -0.475 0.000 0.907 123 A CB 0.067 18.771 19.000 -0.493 0.000 0.967 123 A HN 0.478 nan 8.150 nan 0.000 0.512 124 I N -0.621 119.936 120.570 -0.023 0.000 2.899 124 I HA 0.065 4.237 4.170 0.004 0.000 0.257 124 I C 0.480 176.667 176.117 0.118 0.000 1.115 124 I CA 0.640 61.968 61.300 0.047 0.000 1.451 124 I CB -0.987 37.021 38.000 0.013 0.000 1.251 124 I HN 0.263 nan 8.210 nan 0.000 0.456 125 N N 1.972 120.733 118.700 0.102 0.000 2.663 125 N HA 0.120 4.862 4.740 0.004 0.000 0.250 125 N C -1.506 174.120 175.510 0.193 0.000 1.129 125 N CA 0.075 53.190 53.050 0.108 0.000 0.995 125 N CB -0.373 38.147 38.487 0.054 0.000 1.324 125 N HN 0.057 nan 8.380 nan 0.000 0.512 126 F N 2.425 122.374 119.950 -0.003 0.000 2.669 126 F HA 0.328 4.859 4.527 0.006 0.000 0.315 126 F C -1.643 174.162 175.800 0.008 0.000 1.109 126 F CA -0.852 57.146 58.000 -0.003 0.000 1.028 126 F CB 0.937 39.933 39.000 -0.006 0.000 1.287 126 F HN 0.247 nan 8.300 nan 0.000 0.452 127 K N 6.076 126.025 120.400 -0.751 0.000 2.480 127 K HA 0.875 5.197 4.320 0.004 0.000 0.258 127 K C -2.086 173.916 176.600 -0.998 0.000 0.990 127 K CA -1.030 54.867 56.287 -0.650 0.000 0.857 127 K CB 3.082 35.420 32.500 -0.270 0.000 1.384 127 K HN 0.908 nan 8.250 nan 0.000 0.446 128 L N -0.870 120.051 121.223 -0.503 0.000 2.393 128 L HA 0.676 5.018 4.340 0.004 0.000 0.260 128 L C -1.821 174.961 176.870 -0.145 0.000 1.002 128 L CA -0.578 54.075 54.840 -0.312 0.000 0.818 128 L CB 2.472 44.445 42.059 -0.143 0.000 1.369 128 L HN 0.978 nan 8.230 nan 0.000 0.412 129 D N 1.503 121.842 120.400 -0.102 0.000 2.602 129 D HA 0.495 5.137 4.640 0.004 0.000 0.236 129 D C -1.519 174.764 176.300 -0.029 0.000 1.209 129 D CA -0.476 53.491 54.000 -0.055 0.000 0.831 129 D CB 2.736 43.507 40.800 -0.048 0.000 1.478 129 D HN 0.463 nan 8.370 nan 0.000 0.438 130 V N 0.909 120.815 119.914 -0.013 0.000 2.444 130 V HA 0.416 4.538 4.120 0.004 0.000 0.294 130 V C -0.277 175.826 176.094 0.014 0.000 1.022 130 V CA -0.664 61.642 62.300 0.010 0.000 0.850 130 V CB 1.592 33.422 31.823 0.013 0.000 0.992 130 V HN 0.423 nan 8.190 nan 0.000 0.426 131 K N 3.701 124.113 120.400 0.020 0.000 2.397 131 K HA 0.470 4.792 4.320 0.004 0.000 0.253 131 K C -0.717 175.897 176.600 0.024 0.000 0.932 131 K CA -0.871 55.426 56.287 0.018 0.000 0.795 131 K CB 3.038 35.544 32.500 0.010 0.000 1.159 131 K HN 0.568 nan 8.250 nan 0.000 0.424 132 K N 2.187 122.601 120.400 0.024 0.000 2.276 132 K HA 0.273 4.595 4.320 0.004 0.000 0.283 132 K C -0.947 175.663 176.600 0.017 0.000 1.044 132 K CA -0.356 55.945 56.287 0.024 0.000 0.944 132 K CB 0.722 33.238 32.500 0.025 0.000 1.012 132 K HN 0.298 nan 8.250 nan 0.000 0.472 133 V N 3.578 123.501 119.914 0.016 0.000 2.488 133 V HA 0.289 4.411 4.120 0.004 0.000 0.293 133 V C -0.282 175.818 176.094 0.011 0.000 1.027 133 V CA -1.210 61.097 62.300 0.012 0.000 0.862 133 V CB 1.268 33.096 31.823 0.009 0.000 1.008 133 V HN 0.991 nan 8.190 nan 0.000 0.428 134 A N 3.066 125.892 122.820 0.010 0.000 2.567 134 A HA 0.188 4.510 4.320 0.004 0.000 0.240 134 A C 0.311 177.900 177.584 0.008 0.000 1.053 134 A CA 0.333 52.376 52.037 0.009 0.000 0.755 134 A CB 0.026 19.031 19.000 0.008 0.000 0.978 134 A HN 0.851 nan 8.150 nan 0.000 0.507 135 D N 3.426 123.830 120.400 0.008 0.000 2.348 135 D HA 0.194 4.836 4.640 0.004 0.000 0.253 135 D C -1.199 175.104 176.300 0.005 0.000 1.161 135 D CA -1.658 52.346 54.000 0.006 0.000 0.876 135 D CB 1.168 41.971 40.800 0.006 0.000 1.160 135 D HN 0.278 nan 8.370 nan 0.000 0.459 136 P HA -0.099 nan 4.420 nan 0.000 0.222 136 P C 0.590 177.892 177.300 0.004 0.000 1.147 136 P CA 0.852 63.954 63.100 0.004 0.000 0.790 136 P CB 0.447 32.149 31.700 0.003 0.000 0.780 137 E N -0.519 119.683 120.200 0.004 0.000 2.489 137 E HA 0.293 4.645 4.350 0.004 0.000 0.193 137 E C 0.571 177.174 176.600 0.005 0.000 1.057 137 E CA 0.157 56.559 56.400 0.004 0.000 0.866 137 E CB -0.029 29.673 29.700 0.004 0.000 0.916 137 E HN 0.236 nan 8.360 nan 0.000 0.500 138 G N -0.876 107.927 108.800 0.005 0.000 2.697 138 G HA2 0.310 4.273 3.960 0.004 0.000 0.684 138 G HA3 0.310 4.273 3.960 0.004 0.000 0.684 138 G C 0.131 175.035 174.900 0.007 0.000 1.274 138 G CA -0.725 44.378 45.100 0.006 0.000 0.806 138 G HN 0.531 nan 8.290 nan 0.000 0.644 139 G N 0.542 109.347 108.800 0.008 0.000 2.568 139 G HA2 0.328 4.290 3.960 0.004 0.000 0.222 139 G HA3 0.328 4.290 3.960 0.004 0.000 0.222 139 G C -0.335 174.572 174.900 0.011 0.000 1.321 139 G CA 0.541 45.647 45.100 0.010 0.000 0.893 139 G HN 1.651 nan 8.290 nan 0.000 0.569 140 E N -0.088 120.120 120.200 0.013 0.000 2.317 140 E HA 0.648 5.000 4.350 0.004 0.000 0.270 140 E C -0.376 176.233 176.600 0.015 0.000 0.885 140 E CA -0.928 55.480 56.400 0.015 0.000 0.760 140 E CB 2.194 31.906 29.700 0.019 0.000 1.227 140 E HN 0.582 nan 8.360 nan 0.000 0.434 141 R N 0.781 121.290 120.500 0.015 0.000 2.562 141 R HA 0.668 5.010 4.340 0.004 0.000 0.298 141 R C -0.901 175.413 176.300 0.023 0.000 0.961 141 R CA -0.924 55.185 56.100 0.015 0.000 0.881 141 R CB 1.967 32.272 30.300 0.009 0.000 1.159 141 R HN 0.524 nan 8.270 nan 0.000 0.450 142 A N 2.412 125.250 122.820 0.030 0.000 2.290 142 A HA 0.489 4.811 4.320 0.004 0.000 0.310 142 A C -0.359 177.251 177.584 0.042 0.000 1.202 142 A CA -0.589 51.475 52.037 0.046 0.000 0.837 142 A CB 1.101 20.146 19.000 0.076 0.000 1.139 142 A HN 0.435 nan 8.150 nan 0.000 0.509 143 V N 4.379 124.316 119.914 0.038 0.000 2.313 143 V HA 0.255 4.378 4.120 0.004 0.000 0.278 143 V C -0.738 175.381 176.094 0.042 0.000 1.017 143 V CA -0.122 62.197 62.300 0.031 0.000 0.823 143 V CB 0.669 32.501 31.823 0.014 0.000 1.010 143 V HN 0.700 nan 8.190 nan 0.000 0.443 144 I N 4.305 124.916 120.570 0.068 0.000 2.315 144 I HA 0.356 4.528 4.170 0.004 0.000 0.291 144 I C 0.674 176.815 176.117 0.040 0.000 1.006 144 I CA 0.480 61.825 61.300 0.074 0.000 1.265 144 I CB 1.540 39.638 38.000 0.162 0.000 1.387 144 I HN 0.484 nan 8.210 nan 0.000 0.475 145 T N 7.468 122.022 114.554 0.001 0.000 2.749 145 T HA 0.583 4.935 4.350 0.004 0.000 0.287 145 T C -0.067 174.595 174.700 -0.063 0.000 0.970 145 T CA -0.524 61.562 62.100 -0.024 0.000 0.980 145 T CB 0.418 69.263 68.868 -0.039 0.000 0.924 145 T HN 0.244 nan 8.240 nan 0.000 0.456 146 L N 3.541 124.748 121.223 -0.026 0.000 2.282 146 L HA 0.564 4.906 4.340 0.004 0.000 0.288 146 L C -0.101 176.723 176.870 -0.077 0.000 1.033 146 L CA -0.787 54.035 54.840 -0.029 0.000 0.807 146 L CB 0.989 43.174 42.059 0.210 0.000 1.209 146 L HN 0.536 nan 8.230 nan 0.000 0.423 147 D N 2.925 123.151 120.400 -0.290 0.000 2.421 147 D HA 0.515 5.157 4.640 0.004 0.000 0.254 147 D C -0.459 175.782 176.300 -0.098 0.000 1.238 147 D CA -0.135 53.769 54.000 -0.160 0.000 0.919 147 D CB 1.843 42.536 40.800 -0.177 0.000 1.152 147 D HN 0.616 nan 8.370 nan 0.000 0.552 148 G N 2.088 110.950 108.800 0.103 0.000 2.482 148 G HA2 0.463 4.425 3.960 0.004 0.000 0.317 148 G HA3 0.463 4.425 3.960 0.004 0.000 0.317 148 G C -0.668 174.276 174.900 0.073 0.000 1.241 148 G CA -0.835 44.386 45.100 0.202 0.000 0.967 148 G HN 0.331 nan 8.290 nan 0.000 0.482 149 K N 0.383 120.825 120.400 0.070 0.000 2.270 149 K HA 0.284 4.606 4.320 0.004 0.000 0.276 149 K C -0.632 175.978 176.600 0.017 0.000 1.023 149 K CA -0.575 55.739 56.287 0.045 0.000 0.955 149 K CB 0.412 32.936 32.500 0.039 0.000 0.975 149 K HN 0.427 nan 8.250 nan 0.000 0.471 150 Y N 5.435 125.651 120.300 -0.139 0.000 2.496 150 Y HA 0.214 4.766 4.550 0.003 0.000 0.334 150 Y C -0.975 174.895 175.900 -0.050 0.000 1.080 150 Y CA -0.315 57.678 58.100 -0.178 0.000 1.355 150 Y CB 0.251 38.600 38.460 -0.184 0.000 1.193 150 Y HN 0.401 nan 8.280 nan 0.000 0.523 151 L N 10.207 131.132 121.223 -0.498 0.000 2.295 151 L HA 0.397 4.739 4.340 0.004 0.000 0.281 151 L C -2.302 174.113 176.870 -0.757 0.000 1.018 151 L CA -2.175 52.354 54.840 -0.520 0.000 0.841 151 L CB 1.342 43.265 42.059 -0.227 0.000 1.218 151 L HN 0.524 nan 8.230 nan 0.000 0.424 152 P HA 0.077 nan 4.420 nan 0.000 0.271 152 P C -0.399 176.816 177.300 -0.142 0.000 1.218 152 P CA -0.157 62.667 63.100 -0.460 0.000 0.780 152 P CB 0.990 32.554 31.700 -0.226 0.000 0.901 153 T N 3.989 118.535 114.554 -0.013 0.000 2.738 153 T HA 0.253 4.606 4.350 0.004 0.000 0.298 153 T C 0.171 174.907 174.700 0.060 0.000 0.962 153 T CA -0.412 61.709 62.100 0.035 0.000 0.972 153 T CB 0.127 69.029 68.868 0.056 0.000 0.928 153 T HN 0.272 nan 8.240 nan 0.000 0.474 154 K N 3.427 123.872 120.400 0.075 0.000 2.208 154 K HA 0.570 4.892 4.320 0.004 0.000 0.247 154 K C -2.504 174.166 176.600 0.117 0.000 0.953 154 K CA -2.109 54.229 56.287 0.084 0.000 0.837 154 K CB 0.745 33.291 32.500 0.077 0.000 1.131 154 K HN 0.283 nan 8.250 nan 0.000 0.431 155 P HA -0.010 nan 4.420 nan 0.000 0.267 155 P C -0.915 176.442 177.300 0.095 0.000 1.201 155 P CA 0.086 63.182 63.100 -0.007 0.000 0.775 155 P CB 0.180 31.857 31.700 -0.039 0.000 0.854 156 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 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574