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 1txc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVFVFRDETS SSVAPAKLYK ALTKDSDTIA QKIDGPIQSI ELVEGNGGVG DATA SEQUENCE TIKKITANEG DKTSFVLQKV DAIDEANLGY DYSIVGGTGL PESLEKLSFE DATA SEQUENCE TKVVAGSGGG SISKVTLKFH TKGDAPLSDA VRDDALAKGA GFFKAIEGYV DATA SEQUENCE LANPAEY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.817 174.900 -0.139 0.000 0.946 1 G CA 0.000 45.044 45.100 -0.094 0.000 0.502 2 V N 0.432 120.149 119.914 -0.329 0.000 2.417 2 V HA 0.656 4.777 4.120 0.002 0.000 0.291 2 V C -1.013 174.840 176.094 -0.403 0.000 1.024 2 V CA -0.523 61.573 62.300 -0.339 0.000 0.861 2 V CB 1.018 32.623 31.823 -0.364 0.000 0.985 2 V HN 0.509 nan 8.190 nan 0.000 0.436 3 F N 3.566 123.474 119.950 -0.069 0.000 2.449 3 F HA 0.645 5.173 4.527 0.003 0.000 0.342 3 F C 0.066 175.919 175.800 0.088 0.000 1.127 3 F CA -0.788 57.199 58.000 -0.021 0.000 0.975 3 F CB 1.895 40.834 39.000 -0.102 0.000 1.146 3 F HN 0.180 nan 8.300 nan 0.000 0.444 4 V N 4.111 124.140 119.914 0.192 0.000 2.547 4 V HA 0.475 4.596 4.120 0.002 0.000 0.299 4 V C -0.984 175.263 176.094 0.255 0.000 1.040 4 V CA -1.045 61.366 62.300 0.184 0.000 0.913 4 V CB 1.918 33.774 31.823 0.055 0.000 0.992 4 V HN 0.624 nan 8.190 nan 0.000 0.449 5 F N 4.132 124.149 119.950 0.111 0.000 2.607 5 F HA 0.662 5.191 4.527 0.003 0.000 0.322 5 F C -0.184 175.650 175.800 0.056 0.000 1.176 5 F CA -0.553 57.500 58.000 0.089 0.000 0.977 5 F CB 1.465 40.551 39.000 0.144 0.000 1.242 5 F HN 0.390 nan 8.300 nan 0.000 0.465 6 R N 3.588 123.917 120.500 -0.284 0.000 2.664 6 R HA 0.574 4.916 4.340 0.002 0.000 0.286 6 R C -1.740 174.456 176.300 -0.173 0.000 0.967 6 R CA -0.992 55.034 56.100 -0.125 0.000 0.933 6 R CB 1.991 32.219 30.300 -0.120 0.000 1.146 6 R HN 0.670 nan 8.270 nan 0.000 0.468 7 D N 0.585 120.997 120.400 0.019 0.000 2.655 7 D HA 0.210 4.852 4.640 0.002 0.000 0.229 7 D C -1.458 174.855 176.300 0.022 0.000 1.229 7 D CA -0.489 53.541 54.000 0.050 0.000 0.807 7 D CB 1.709 42.642 40.800 0.222 0.000 1.514 7 D HN 0.423 nan 8.370 nan 0.000 0.444 8 E N 0.735 120.935 120.200 0.001 0.000 2.288 8 E HA 0.668 5.019 4.350 0.002 0.000 0.268 8 E C -1.104 175.473 176.600 -0.037 0.000 0.885 8 E CA -1.012 55.377 56.400 -0.018 0.000 0.767 8 E CB 2.322 32.017 29.700 -0.008 0.000 1.220 8 E HN 0.260 nan 8.360 nan 0.000 0.427 9 T N 1.199 115.707 114.554 -0.076 0.000 2.928 9 T HA 0.310 4.662 4.350 0.002 0.000 0.296 9 T C -0.529 174.174 174.700 0.004 0.000 1.000 9 T CA -0.638 61.416 62.100 -0.077 0.000 0.989 9 T CB 1.543 70.251 68.868 -0.268 0.000 1.005 9 T HN 0.246 nan 8.240 nan 0.000 0.442 10 S N 2.066 117.798 115.700 0.052 0.000 2.610 10 S HA 0.744 5.216 4.470 0.002 0.000 0.273 10 S C 0.001 174.680 174.600 0.133 0.000 1.274 10 S CA -0.599 57.650 58.200 0.081 0.000 1.023 10 S CB 1.300 64.535 63.200 0.059 0.000 0.962 10 S HN 0.704 nan 8.310 nan 0.000 0.523 11 S N 0.245 116.024 115.700 0.131 0.000 2.541 11 S HA 0.388 4.860 4.470 0.002 0.000 0.271 11 S C 0.735 175.382 174.600 0.079 0.000 1.133 11 S CA -0.388 57.892 58.200 0.132 0.000 0.876 11 S CB 1.286 64.603 63.200 0.194 0.000 1.105 11 S HN 0.699 nan 8.310 nan 0.000 0.470 12 S N 1.951 117.682 115.700 0.052 0.000 2.527 12 S HA 0.125 4.596 4.470 0.002 0.000 0.222 12 S C 0.578 175.195 174.600 0.029 0.000 0.985 12 S CA 0.077 58.298 58.200 0.035 0.000 0.921 12 S CB -0.407 62.806 63.200 0.022 0.000 0.772 12 S HN 0.558 nan 8.310 nan 0.000 0.529 13 V N 2.965 122.894 119.914 0.025 0.000 2.585 13 V HA 0.464 4.585 4.120 0.002 0.000 0.296 13 V C 1.006 177.124 176.094 0.039 0.000 1.035 13 V CA -0.373 61.935 62.300 0.014 0.000 1.084 13 V CB -0.128 31.678 31.823 -0.028 0.000 0.953 13 V HN 0.607 nan 8.190 nan 0.000 0.483 14 A N 7.237 130.083 122.820 0.042 0.000 2.531 14 A HA 0.299 4.620 4.320 0.002 0.000 0.236 14 A C -1.003 176.623 177.584 0.070 0.000 1.062 14 A CA -0.697 51.372 52.037 0.054 0.000 0.760 14 A CB -0.229 18.804 19.000 0.054 0.000 0.995 14 A HN 0.746 nan 8.150 nan 0.000 0.501 15 P HA -0.277 nan 4.420 nan 0.000 0.214 15 P C 1.762 179.132 177.300 0.117 0.000 1.169 15 P CA 2.775 65.927 63.100 0.087 0.000 0.908 15 P CB 0.082 31.816 31.700 0.055 0.000 0.791 16 A N -0.430 122.449 122.820 0.098 0.000 1.908 16 A HA -0.270 4.052 4.320 0.002 0.000 0.218 16 A C 2.079 179.766 177.584 0.171 0.000 1.181 16 A CA 2.186 54.301 52.037 0.129 0.000 0.627 16 A CB -1.145 17.911 19.000 0.092 0.000 0.818 16 A HN 0.180 nan 8.150 nan 0.000 0.445 17 K N -0.550 119.937 120.400 0.144 0.000 2.025 17 K HA -0.002 4.320 4.320 0.002 0.000 0.207 17 K C 2.023 178.676 176.600 0.088 0.000 1.049 17 K CA 1.210 57.600 56.287 0.171 0.000 0.933 17 K CB -0.385 32.212 32.500 0.162 0.000 0.714 17 K HN 0.435 nan 8.250 nan 0.000 0.438 18 L N 0.357 121.615 121.223 0.057 0.000 2.017 18 L HA -0.236 4.105 4.340 0.002 0.000 0.208 18 L C 2.511 179.424 176.870 0.072 0.000 1.073 18 L CA 1.633 56.483 54.840 0.017 0.000 0.745 18 L CB -0.366 41.742 42.059 0.081 0.000 0.894 18 L HN 0.220 nan 8.230 nan 0.000 0.432 19 Y N 1.080 121.399 120.300 0.031 0.000 2.128 19 Y HA -0.360 4.191 4.550 0.002 0.000 0.284 19 Y C 2.765 178.662 175.900 -0.005 0.000 1.154 19 Y CA 2.410 60.527 58.100 0.028 0.000 1.149 19 Y CB -0.252 38.234 38.460 0.045 0.000 0.976 19 Y HN 0.113 nan 8.280 nan 0.000 0.505 20 K N -0.037 120.392 120.400 0.047 0.000 2.026 20 K HA -0.181 4.141 4.320 0.002 0.000 0.208 20 K C 2.246 178.808 176.600 -0.063 0.000 1.048 20 K CA 1.364 57.640 56.287 -0.020 0.000 0.929 20 K CB -0.464 32.118 32.500 0.136 0.000 0.713 20 K HN 0.358 nan 8.250 nan 0.000 0.439 21 A N 1.236 124.038 122.820 -0.031 0.000 1.902 21 A HA -0.114 4.207 4.320 0.002 0.000 0.217 21 A C 2.126 179.610 177.584 -0.167 0.000 1.181 21 A CA 1.359 53.329 52.037 -0.112 0.000 0.623 21 A CB -0.555 18.230 19.000 -0.359 0.000 0.818 21 A HN 0.345 nan 8.150 nan 0.000 0.443 22 L N -0.603 120.513 121.223 -0.179 0.000 2.131 22 L HA -0.092 4.249 4.340 0.002 0.000 0.206 22 L C 2.841 179.524 176.870 -0.312 0.000 1.087 22 L CA 1.765 56.515 54.840 -0.150 0.000 0.767 22 L CB -0.472 41.569 42.059 -0.030 0.000 0.917 22 L HN 0.673 nan 8.230 nan 0.000 0.441 23 T N -4.542 109.681 114.554 -0.552 0.000 3.023 23 T HA 0.054 4.405 4.350 0.002 0.000 0.249 23 T C 1.728 176.091 174.700 -0.562 0.000 1.050 23 T CA 0.049 61.629 62.100 -0.867 0.000 1.088 23 T CB 0.271 68.326 68.868 -1.354 0.000 0.946 23 T HN 0.163 nan 8.240 nan 0.000 0.480 24 K N 0.486 120.673 120.400 -0.355 0.000 2.329 24 K HA 0.180 4.501 4.320 0.002 0.000 0.198 24 K C 1.082 177.605 176.600 -0.129 0.000 1.085 24 K CA 0.631 56.798 56.287 -0.200 0.000 0.961 24 K CB 0.443 32.866 32.500 -0.129 0.000 0.971 24 K HN 0.148 nan 8.250 nan 0.000 0.502 25 D N 0.573 120.910 120.400 -0.104 0.000 2.367 25 D HA -0.038 4.603 4.640 0.002 0.000 0.207 25 D C 1.753 177.985 176.300 -0.113 0.000 1.034 25 D CA 0.529 54.488 54.000 -0.069 0.000 0.861 25 D CB 0.335 41.156 40.800 0.034 0.000 0.943 25 D HN 0.063 nan 8.370 nan 0.000 0.515 26 S N 1.081 116.706 115.700 -0.124 0.000 2.370 26 S HA -0.214 4.257 4.470 0.002 0.000 0.226 26 S C 1.550 176.112 174.600 -0.063 0.000 1.033 26 S CA 1.163 59.303 58.200 -0.099 0.000 1.011 26 S CB -0.233 62.989 63.200 0.036 0.000 0.852 26 S HN -0.017 nan 8.310 nan 0.000 0.457 27 D N 1.561 121.930 120.400 -0.050 0.000 2.123 27 D HA -0.057 4.585 4.640 0.002 0.000 0.196 27 D C 2.124 178.384 176.300 -0.067 0.000 0.992 27 D CA 1.835 55.813 54.000 -0.037 0.000 0.833 27 D CB -0.954 39.818 40.800 -0.046 0.000 0.954 27 D HN 0.519 nan 8.370 nan 0.000 0.455 28 T N 0.904 115.402 114.554 -0.094 0.000 2.737 28 T HA -0.021 4.330 4.350 0.002 0.000 0.265 28 T C 2.261 176.855 174.700 -0.176 0.000 1.038 28 T CA 0.494 62.527 62.100 -0.111 0.000 1.144 28 T CB -0.136 68.672 68.868 -0.100 0.000 0.866 28 T HN 0.145 nan 8.240 nan 0.000 0.434 29 I N 1.479 121.890 120.570 -0.265 0.000 2.226 29 I HA -0.153 4.018 4.170 0.002 0.000 0.245 29 I C 2.949 178.874 176.117 -0.320 0.000 1.100 29 I CA 1.014 62.047 61.300 -0.446 0.000 1.374 29 I CB -0.519 37.111 38.000 -0.616 0.000 1.057 29 I HN 0.181 nan 8.210 nan 0.000 0.413 30 A N 0.296 122.977 122.820 -0.232 0.000 1.940 30 A HA -0.267 4.055 4.320 0.002 0.000 0.219 30 A C 2.227 179.756 177.584 -0.092 0.000 1.176 30 A CA 1.712 53.654 52.037 -0.158 0.000 0.631 30 A CB -0.583 18.397 19.000 -0.034 0.000 0.814 30 A HN 0.504 nan 8.150 nan 0.000 0.446 31 Q N -1.274 118.479 119.800 -0.078 0.000 2.389 31 Q HA -0.001 4.340 4.340 0.002 0.000 0.204 31 Q C 1.992 177.957 176.000 -0.058 0.000 0.944 31 Q CA 1.060 56.834 55.803 -0.050 0.000 0.908 31 Q CB 0.040 28.755 28.738 -0.039 0.000 1.002 31 Q HN 0.707 nan 8.270 nan 0.000 0.493 32 K N 0.864 121.208 120.400 -0.094 0.000 2.098 32 K HA 0.016 4.337 4.320 0.002 0.000 0.203 32 K C 0.962 177.535 176.600 -0.046 0.000 1.051 32 K CA 0.259 56.499 56.287 -0.078 0.000 0.957 32 K CB 0.184 32.602 32.500 -0.137 0.000 0.738 32 K HN 0.195 nan 8.250 nan 0.000 0.447 33 I N -0.856 119.673 120.570 -0.069 0.000 2.970 33 I HA 0.165 4.336 4.170 0.002 0.000 0.310 33 I C -0.624 175.480 176.117 -0.022 0.000 1.010 33 I CA -0.647 60.639 61.300 -0.024 0.000 1.228 33 I CB 0.784 38.763 38.000 -0.034 0.000 1.433 33 I HN -0.120 nan 8.210 nan 0.000 0.573 34 D N 4.035 124.431 120.400 -0.007 0.000 2.619 34 D HA 0.292 4.934 4.640 0.002 0.000 0.224 34 D C 0.304 176.601 176.300 -0.006 0.000 1.133 34 D CA 0.216 54.213 54.000 -0.004 0.000 1.017 34 D CB 0.556 41.358 40.800 0.003 0.000 1.077 34 D HN 0.815 nan 8.370 nan 0.000 0.503 35 G N 0.844 109.637 108.800 -0.010 0.000 3.107 35 G HA2 0.384 4.346 3.960 0.002 0.000 0.232 35 G HA3 0.384 4.346 3.960 0.002 0.000 0.232 35 G C -1.616 173.294 174.900 0.017 0.000 1.339 35 G CA -0.745 44.354 45.100 -0.002 0.000 1.033 35 G HN -0.004 nan 8.290 nan 0.000 0.567 36 P HA 0.112 nan 4.420 nan 0.000 0.218 36 P C 0.568 177.899 177.300 0.050 0.000 1.152 36 P CA 0.360 63.488 63.100 0.046 0.000 0.826 36 P CB 0.172 31.909 31.700 0.063 0.000 0.790 37 I N 0.911 121.517 120.570 0.061 0.000 2.587 37 I HA -0.062 4.110 4.170 0.002 0.000 0.284 37 I C 1.492 177.630 176.117 0.035 0.000 1.134 37 I CA 0.192 61.529 61.300 0.062 0.000 1.410 37 I CB 0.610 38.664 38.000 0.090 0.000 1.392 37 I HN 0.008 nan 8.210 nan 0.000 0.545 38 Q N 3.981 123.802 119.800 0.035 0.000 2.390 38 Q HA 0.135 4.477 4.340 0.002 0.000 0.216 38 Q C 0.263 176.271 176.000 0.013 0.000 0.916 38 Q CA 0.499 56.315 55.803 0.021 0.000 0.911 38 Q CB 0.660 29.413 28.738 0.025 0.000 1.035 38 Q HN 0.824 nan 8.270 nan 0.000 0.541 39 S N -0.675 115.036 115.700 0.018 0.000 2.537 39 S HA 0.679 5.151 4.470 0.002 0.000 0.271 39 S C -0.888 173.717 174.600 0.009 0.000 1.148 39 S CA -0.868 57.336 58.200 0.006 0.000 0.868 39 S CB 1.302 64.500 63.200 -0.003 0.000 1.115 39 S HN 0.100 nan 8.310 nan 0.000 0.461 40 I N 1.976 122.545 120.570 -0.002 0.000 2.499 40 I HA 0.500 4.671 4.170 0.002 0.000 0.288 40 I C -0.721 175.387 176.117 -0.015 0.000 1.048 40 I CA -0.509 60.789 61.300 -0.003 0.000 1.062 40 I CB 2.085 40.082 38.000 -0.006 0.000 1.238 40 I HN 0.900 nan 8.210 nan 0.000 0.426 41 E N 6.916 127.105 120.200 -0.018 0.000 2.314 41 E HA 0.556 4.907 4.350 0.002 0.000 0.272 41 E C -1.469 175.118 176.600 -0.021 0.000 0.884 41 E CA -0.981 55.404 56.400 -0.024 0.000 0.753 41 E CB 2.592 32.271 29.700 -0.035 0.000 1.213 41 E HN 0.435 nan 8.360 nan 0.000 0.432 42 L N 2.863 124.075 121.223 -0.019 0.000 2.361 42 L HA 0.127 4.468 4.340 0.002 0.000 0.278 42 L C 0.812 177.672 176.870 -0.016 0.000 1.113 42 L CA -0.407 54.425 54.840 -0.014 0.000 0.849 42 L CB 0.990 43.042 42.059 -0.011 0.000 1.155 42 L HN 0.568 nan 8.230 nan 0.000 0.452 43 V N 1.661 121.568 119.914 -0.012 0.000 2.825 43 V HA 0.041 4.162 4.120 0.002 0.000 0.246 43 V C 0.378 176.468 176.094 -0.007 0.000 1.068 43 V CA 0.818 63.110 62.300 -0.014 0.000 1.088 43 V CB 0.103 31.920 31.823 -0.010 0.000 0.733 43 V HN 0.858 nan 8.190 nan 0.000 0.468 44 E N -0.949 119.250 120.200 -0.002 0.000 2.321 44 E HA 0.514 4.865 4.350 0.002 0.000 0.281 44 E C -0.248 176.355 176.600 0.004 0.000 0.910 44 E CA 0.339 56.739 56.400 0.001 0.000 0.770 44 E CB 1.439 31.142 29.700 0.004 0.000 1.225 44 E HN 0.445 nan 8.360 nan 0.000 0.417 45 G N 3.340 112.142 108.800 0.004 0.000 2.760 45 G HA2 -0.233 3.729 3.960 0.002 0.000 0.246 45 G HA3 -0.233 3.729 3.960 0.002 0.000 0.246 45 G C -0.041 174.862 174.900 0.006 0.000 1.359 45 G CA -0.047 45.058 45.100 0.007 0.000 0.861 45 G HN 1.119 nan 8.290 nan 0.000 0.541 46 N N -0.601 118.104 118.700 0.010 0.000 2.305 46 N HA 0.443 5.184 4.740 0.002 0.000 0.248 46 N C 1.168 176.686 175.510 0.012 0.000 1.290 46 N CA 0.329 53.383 53.050 0.007 0.000 0.873 46 N CB 1.425 39.915 38.487 0.005 0.000 1.261 46 N HN 2.150 nan 8.380 nan 0.000 0.504 47 G N 0.008 108.821 108.800 0.022 0.000 2.797 47 G HA2 -0.129 3.832 3.960 0.002 0.000 0.195 47 G HA3 -0.129 3.832 3.960 0.002 0.000 0.195 47 G C 0.435 175.374 174.900 0.065 0.000 1.026 47 G CA -0.327 44.796 45.100 0.038 0.000 0.759 47 G HN 0.533 nan 8.290 nan 0.000 0.475 48 G N 0.153 108.984 108.800 0.052 0.000 2.653 48 G HA2 0.528 4.489 3.960 0.002 0.000 0.265 48 G HA3 0.528 4.489 3.960 0.002 0.000 0.265 48 G C 0.610 175.538 174.900 0.048 0.000 1.237 48 G CA 0.328 45.464 45.100 0.059 0.000 0.946 48 G HN 0.984 nan 8.290 nan 0.000 0.522 49 V N 0.591 120.530 119.914 0.041 0.000 2.720 49 V HA 0.348 4.470 4.120 0.002 0.000 0.307 49 V C 1.734 177.838 176.094 0.016 0.000 1.071 49 V CA 1.995 64.307 62.300 0.021 0.000 1.199 49 V CB 0.424 32.257 31.823 0.017 0.000 0.900 49 V HN 1.897 nan 8.190 nan 0.000 0.494 50 G N 3.326 112.132 108.800 0.010 0.000 2.213 50 G HA2 -0.236 3.725 3.960 0.002 0.000 0.236 50 G HA3 -0.236 3.725 3.960 0.002 0.000 0.236 50 G C 0.349 175.257 174.900 0.013 0.000 0.991 50 G CA 0.083 45.189 45.100 0.010 0.000 0.629 50 G HN 0.791 nan 8.290 nan 0.000 0.517 51 T N 1.427 115.992 114.554 0.017 0.000 2.928 51 T HA 0.481 4.832 4.350 0.002 0.000 0.305 51 T C 0.579 175.290 174.700 0.018 0.000 1.035 51 T CA 0.570 62.681 62.100 0.018 0.000 1.145 51 T CB 0.884 69.766 68.868 0.023 0.000 0.963 51 T HN 0.338 nan 8.240 nan 0.000 0.545 52 I N 3.761 124.341 120.570 0.015 0.000 2.406 52 I HA 0.391 4.562 4.170 0.002 0.000 0.290 52 I C 0.149 176.274 176.117 0.015 0.000 0.999 52 I CA -0.760 60.552 61.300 0.020 0.000 1.124 52 I CB 1.468 39.480 38.000 0.020 0.000 1.289 52 I HN 0.385 nan 8.210 nan 0.000 0.441 53 K N 5.621 126.033 120.400 0.019 0.000 2.259 53 K HA 0.486 4.808 4.320 0.002 0.000 0.252 53 K C -0.803 175.816 176.600 0.031 0.000 0.936 53 K CA -1.006 55.288 56.287 0.011 0.000 0.810 53 K CB 2.769 35.266 32.500 -0.005 0.000 1.143 53 K HN 0.388 nan 8.250 nan 0.000 0.427 54 K N 4.031 124.443 120.400 0.020 0.000 2.265 54 K HA 0.358 4.679 4.320 0.002 0.000 0.267 54 K C -1.057 175.574 176.600 0.051 0.000 0.994 54 K CA -0.444 55.869 56.287 0.043 0.000 0.860 54 K CB 0.622 33.092 32.500 -0.050 0.000 1.099 54 K HN 0.557 nan 8.250 nan 0.000 0.448 55 I N 3.758 124.394 120.570 0.110 0.000 2.355 55 I HA 0.181 4.352 4.170 0.002 0.000 0.288 55 I C -0.307 175.898 176.117 0.147 0.000 0.999 55 I CA -0.716 60.638 61.300 0.090 0.000 1.163 55 I CB 2.020 40.055 38.000 0.057 0.000 1.316 55 I HN 0.509 nan 8.210 nan 0.000 0.454 56 T N 5.583 120.202 114.554 0.108 0.000 2.795 56 T HA 0.766 5.117 4.350 0.002 0.000 0.282 56 T C -0.125 174.630 174.700 0.091 0.000 0.980 56 T CA -0.476 61.700 62.100 0.128 0.000 1.012 56 T CB 1.618 70.532 68.868 0.078 0.000 0.936 56 T HN 0.736 nan 8.240 nan 0.000 0.457 57 A N 3.395 126.272 122.820 0.095 0.000 2.593 57 A HA 0.769 5.091 4.320 0.002 0.000 0.290 57 A C -1.223 176.397 177.584 0.060 0.000 1.126 57 A CA -1.057 51.021 52.037 0.069 0.000 0.695 57 A CB 1.256 20.298 19.000 0.070 0.000 1.290 57 A HN 0.649 nan 8.150 nan 0.000 0.414 58 N N 1.612 120.341 118.700 0.048 0.000 2.437 58 N HA 0.350 5.091 4.740 0.002 0.000 0.259 58 N C -1.056 174.475 175.510 0.035 0.000 0.983 58 N CA -0.147 52.927 53.050 0.039 0.000 0.937 58 N CB 1.788 40.294 38.487 0.032 0.000 1.122 58 N HN 0.757 nan 8.380 nan 0.000 0.499 59 E N 1.844 122.063 120.200 0.031 0.000 1.986 59 E HA 0.431 4.782 4.350 0.002 0.000 0.264 59 E C 0.914 177.527 176.600 0.021 0.000 1.023 59 E CA -0.353 56.062 56.400 0.026 0.000 0.834 59 E CB -0.281 29.431 29.700 0.020 0.000 1.111 59 E HN 0.742 nan 8.360 nan 0.000 0.417 60 G N 4.669 113.482 108.800 0.022 0.000 2.536 60 G HA2 -0.361 3.600 3.960 0.002 0.000 0.277 60 G HA3 -0.361 3.600 3.960 0.002 0.000 0.277 60 G C 0.424 175.334 174.900 0.018 0.000 1.155 60 G CA 0.248 45.359 45.100 0.018 0.000 0.960 60 G HN 0.691 nan 8.290 nan 0.000 0.544 61 D N 1.445 121.855 120.400 0.016 0.000 2.402 61 D HA 0.235 4.876 4.640 0.002 0.000 0.216 61 D C 0.571 176.882 176.300 0.018 0.000 1.128 61 D CA 0.401 54.411 54.000 0.016 0.000 0.833 61 D CB 0.148 40.956 40.800 0.013 0.000 0.971 61 D HN 0.696 nan 8.370 nan 0.000 0.503 62 K N 0.220 120.632 120.400 0.020 0.000 2.318 62 K HA 0.478 4.799 4.320 0.002 0.000 0.249 62 K C -0.184 176.434 176.600 0.031 0.000 0.942 62 K CA -0.764 55.537 56.287 0.023 0.000 0.808 62 K CB 1.927 34.438 32.500 0.019 0.000 1.189 62 K HN -0.011 nan 8.250 nan 0.000 0.428 63 T N -1.412 113.166 114.554 0.040 0.000 2.867 63 T HA 0.585 4.937 4.350 0.002 0.000 0.282 63 T C 0.050 174.794 174.700 0.072 0.000 1.000 63 T CA -0.648 61.486 62.100 0.057 0.000 1.042 63 T CB 1.202 70.109 68.868 0.065 0.000 0.973 63 T HN 0.671 nan 8.240 nan 0.000 0.465 64 S N 1.393 117.144 115.700 0.085 0.000 2.688 64 S HA 0.889 5.360 4.470 0.002 0.000 0.275 64 S C -1.247 173.441 174.600 0.146 0.000 1.175 64 S CA -1.118 57.124 58.200 0.069 0.000 0.818 64 S CB 1.391 64.573 63.200 -0.030 0.000 1.157 64 S HN 1.367 nan 8.310 nan 0.000 0.482 65 F N -0.765 119.193 119.950 0.013 0.000 2.686 65 F HA 0.874 5.402 4.527 0.001 0.000 0.311 65 F C -1.284 174.524 175.800 0.013 0.000 1.128 65 F CA -1.063 56.944 58.000 0.012 0.000 0.946 65 F CB 1.171 40.176 39.000 0.008 0.000 1.336 65 F HN 0.804 nan 8.300 nan 0.000 0.457 66 V N 0.185 120.180 119.914 0.135 0.000 2.962 66 V HA 0.737 4.858 4.120 0.002 0.000 0.313 66 V C -1.316 174.912 176.094 0.223 0.000 1.099 66 V CA -1.209 61.119 62.300 0.046 0.000 0.971 66 V CB 1.747 33.578 31.823 0.013 0.000 1.028 66 V HN 1.010 nan 8.190 nan 0.000 0.430 67 L N 2.472 123.795 121.223 0.167 0.000 2.295 67 L HA 0.651 4.992 4.340 0.002 0.000 0.285 67 L C -0.110 176.818 176.870 0.097 0.000 1.035 67 L CA -0.183 54.749 54.840 0.154 0.000 0.806 67 L CB 1.579 43.728 42.059 0.150 0.000 1.214 67 L HN 0.802 nan 8.230 nan 0.000 0.426 68 Q N 3.303 123.151 119.800 0.080 0.000 2.353 68 Q HA 0.418 4.760 4.340 0.002 0.000 0.268 68 Q C -1.260 174.782 176.000 0.070 0.000 1.045 68 Q CA -0.785 55.068 55.803 0.083 0.000 0.811 68 Q CB 2.770 31.538 28.738 0.049 0.000 1.305 68 Q HN 0.439 nan 8.270 nan 0.000 0.447 69 K N 2.063 122.518 120.400 0.091 0.000 2.259 69 K HA 0.496 4.817 4.320 0.002 0.000 0.252 69 K C -1.402 175.243 176.600 0.075 0.000 0.936 69 K CA -0.647 55.677 56.287 0.061 0.000 0.810 69 K CB 1.706 34.228 32.500 0.036 0.000 1.143 69 K HN 0.388 nan 8.250 nan 0.000 0.427 70 V N 4.768 124.700 119.914 0.030 0.000 2.348 70 V HA 0.060 4.181 4.120 0.002 0.000 0.270 70 V C 0.159 176.231 176.094 -0.036 0.000 1.037 70 V CA -0.302 61.987 62.300 -0.018 0.000 0.872 70 V CB 1.084 32.903 31.823 -0.005 0.000 1.002 70 V HN 0.876 nan 8.190 nan 0.000 0.464 71 D N 3.483 123.846 120.400 -0.062 0.000 2.162 71 D HA 0.269 4.910 4.640 0.002 0.000 0.205 71 D C 0.719 176.987 176.300 -0.054 0.000 0.964 71 D CA 1.325 55.294 54.000 -0.052 0.000 0.847 71 D CB 0.636 41.404 40.800 -0.052 0.000 0.988 71 D HN 0.665 nan 8.370 nan 0.000 0.480 72 A N -0.303 122.459 122.820 -0.096 0.000 2.608 72 A HA 0.649 4.971 4.320 0.002 0.000 0.292 72 A C -1.698 175.867 177.584 -0.031 0.000 1.066 72 A CA -0.595 51.417 52.037 -0.040 0.000 0.676 72 A CB 1.122 20.116 19.000 -0.010 0.000 1.277 72 A HN 0.020 nan 8.150 nan 0.000 0.413 73 I N 1.390 122.003 120.570 0.072 0.000 2.548 73 I HA 0.368 4.540 4.170 0.002 0.000 0.287 73 I C -1.517 174.704 176.117 0.173 0.000 1.103 73 I CA -0.301 61.118 61.300 0.197 0.000 1.049 73 I CB 2.360 40.507 38.000 0.246 0.000 1.232 73 I HN 0.632 nan 8.210 nan 0.000 0.429 74 D N 5.562 126.083 120.400 0.200 0.000 2.412 74 D HA 0.107 4.748 4.640 0.002 0.000 0.276 74 D C 0.756 177.116 176.300 0.100 0.000 1.196 74 D CA -0.196 53.875 54.000 0.119 0.000 0.905 74 D CB 0.991 41.836 40.800 0.075 0.000 1.081 74 D HN 0.639 nan 8.370 nan 0.000 0.502 75 E N 2.151 122.429 120.200 0.130 0.000 2.153 75 E HA -0.203 4.148 4.350 0.002 0.000 0.194 75 E C 1.628 178.192 176.600 -0.060 0.000 0.988 75 E CA 1.155 57.609 56.400 0.090 0.000 0.811 75 E CB 0.272 30.071 29.700 0.165 0.000 0.746 75 E HN 0.479 nan 8.360 nan 0.000 0.466 76 A N 0.944 123.752 122.820 -0.021 0.000 1.933 76 A HA -0.180 4.141 4.320 0.002 0.000 0.218 76 A C 1.477 179.015 177.584 -0.076 0.000 1.175 76 A CA 1.791 53.807 52.037 -0.036 0.000 0.628 76 A CB -0.398 18.598 19.000 -0.007 0.000 0.814 76 A HN 0.327 nan 8.150 nan 0.000 0.444 77 N N -0.565 118.083 118.700 -0.086 0.000 2.273 77 N HA 0.430 5.171 4.740 0.002 0.000 0.231 77 N C -0.529 174.873 175.510 -0.179 0.000 1.134 77 N CA -0.160 52.833 53.050 -0.094 0.000 0.856 77 N CB 0.360 38.825 38.487 -0.037 0.000 1.068 77 N HN 0.299 nan 8.380 nan 0.000 0.510 78 L N -0.150 120.829 121.223 -0.407 0.000 3.762 78 L HA -0.213 4.128 4.340 0.002 0.000 0.460 78 L C 0.351 177.032 176.870 -0.314 0.000 1.255 78 L CA 0.268 54.558 54.840 -0.917 0.000 0.783 78 L CB -2.084 39.594 42.059 -0.635 0.000 1.600 78 L HN 0.284 nan 8.230 nan 0.000 0.862 79 G N -0.557 108.239 108.800 -0.008 0.000 2.420 79 G HA2 0.591 4.552 3.960 0.002 0.000 0.331 79 G HA3 0.591 4.552 3.960 0.002 0.000 0.331 79 G C -1.752 173.446 174.900 0.496 0.000 1.168 79 G CA -0.400 44.843 45.100 0.239 0.000 0.936 79 G HN 0.153 nan 8.290 nan 0.000 0.479 80 Y N 1.193 121.667 120.300 0.290 0.000 2.313 80 Y HA 0.334 4.885 4.550 0.002 0.000 0.320 80 Y C -1.538 174.512 175.900 0.249 0.000 1.171 80 Y CA -1.023 57.236 58.100 0.265 0.000 1.093 80 Y CB 1.665 40.274 38.460 0.249 0.000 1.224 80 Y HN 0.513 nan 8.280 nan 0.000 0.421 81 D N 5.638 125.927 120.400 -0.186 0.000 2.342 81 D HA 0.533 5.175 4.640 0.002 0.000 0.243 81 D C -1.162 175.023 176.300 -0.193 0.000 1.019 81 D CA 0.055 53.983 54.000 -0.120 0.000 0.864 81 D CB 2.389 43.154 40.800 -0.060 0.000 1.315 81 D HN 0.523 nan 8.370 nan 0.000 0.468 82 Y N -2.170 118.027 120.300 -0.171 0.000 2.741 82 Y HA 0.583 5.134 4.550 0.002 0.000 0.339 82 Y C -1.522 174.410 175.900 0.053 0.000 1.226 82 Y CA -1.104 56.915 58.100 -0.134 0.000 1.072 82 Y CB 0.775 39.113 38.460 -0.204 0.000 1.331 82 Y HN 0.327 nan 8.280 nan 0.000 0.453 83 S N 0.807 116.572 115.700 0.108 0.000 2.579 83 S HA 0.742 5.214 4.470 0.002 0.000 0.272 83 S C -1.460 173.234 174.600 0.156 0.000 1.141 83 S CA -0.962 57.285 58.200 0.077 0.000 0.843 83 S CB 1.748 64.926 63.200 -0.037 0.000 1.122 83 S HN 0.790 nan 8.310 nan 0.000 0.468 84 I N 2.405 123.063 120.570 0.148 0.000 2.325 84 I HA 0.256 4.427 4.170 0.002 0.000 0.291 84 I C 0.802 176.943 176.117 0.040 0.000 1.019 84 I CA -0.655 60.712 61.300 0.112 0.000 1.302 84 I CB 1.503 39.576 38.000 0.123 0.000 1.401 84 I HN 0.713 nan 8.210 nan 0.000 0.485 85 V N 2.329 122.264 119.914 0.035 0.000 3.477 85 V HA 0.693 4.814 4.120 0.002 0.000 0.297 85 V C 0.523 176.625 176.094 0.014 0.000 1.433 85 V CA 0.266 62.572 62.300 0.010 0.000 1.052 85 V CB -0.158 31.670 31.823 0.007 0.000 0.895 85 V HN 0.893 nan 8.190 nan 0.000 0.438 86 G N -1.671 107.139 108.800 0.017 0.000 2.321 86 G HA2 0.631 4.593 3.960 0.002 0.000 0.296 86 G HA3 0.631 4.593 3.960 0.002 0.000 0.296 86 G C -0.206 174.661 174.900 -0.055 0.000 1.287 86 G CA 0.108 45.208 45.100 0.001 0.000 0.846 86 G HN 1.723 nan 8.290 nan 0.000 0.508 87 G N -2.368 106.349 108.800 -0.139 0.000 2.612 87 G HA2 0.381 4.342 3.960 0.002 0.000 0.686 87 G HA3 0.381 4.342 3.960 0.002 0.000 0.686 87 G C 0.900 175.442 174.900 -0.597 0.000 1.274 87 G CA 0.641 45.378 45.100 -0.606 0.000 0.849 87 G HN 2.220 nan 8.290 nan 0.000 0.595 88 T N -2.182 111.827 114.554 -0.908 0.000 3.035 88 T HA 0.221 4.572 4.350 0.002 0.000 0.268 88 T C 2.346 176.872 174.700 -0.290 0.000 1.109 88 T CA 1.793 63.632 62.100 -0.434 0.000 1.119 88 T CB 0.047 68.720 68.868 -0.324 0.000 0.900 88 T HN 1.850 nan 8.240 nan 0.000 0.503 89 G N 0.745 109.347 108.800 -0.330 0.000 2.650 89 G HA2 0.236 4.197 3.960 0.002 0.000 0.214 89 G HA3 0.236 4.197 3.960 0.002 0.000 0.214 89 G C 0.339 175.178 174.900 -0.102 0.000 1.136 89 G CA -0.247 44.758 45.100 -0.159 0.000 0.789 89 G HN 0.528 nan 8.290 nan 0.000 0.536 90 L N 1.800 122.950 121.223 -0.122 0.000 2.265 90 L HA 0.480 4.821 4.340 0.002 0.000 0.288 90 L C -2.108 174.734 176.870 -0.047 0.000 1.058 90 L CA -2.190 52.612 54.840 -0.063 0.000 0.809 90 L CB 0.989 43.013 42.059 -0.058 0.000 1.179 90 L HN -0.186 nan 8.230 nan 0.000 0.429 91 P HA -0.028 nan 4.420 nan 0.000 0.263 91 P C 0.197 177.490 177.300 -0.011 0.000 1.175 91 P CA 0.233 63.325 63.100 -0.012 0.000 0.761 91 P CB 0.473 32.176 31.700 0.006 0.000 0.794 92 E N 1.113 121.304 120.200 -0.015 0.000 2.160 92 E HA -0.189 4.162 4.350 0.002 0.000 0.195 92 E C 1.507 178.107 176.600 -0.000 0.000 0.991 92 E CA 1.723 58.116 56.400 -0.011 0.000 0.810 92 E CB -0.253 29.439 29.700 -0.012 0.000 0.742 92 E HN 0.543 nan 8.360 nan 0.000 0.466 93 S N 0.152 115.851 115.700 -0.001 0.000 2.562 93 S HA 0.054 4.525 4.470 0.002 0.000 0.221 93 S C 0.786 175.403 174.600 0.028 0.000 0.975 93 S CA -0.003 58.200 58.200 0.005 0.000 0.918 93 S CB -0.040 63.149 63.200 -0.017 0.000 0.772 93 S HN 0.032 nan 8.310 nan 0.000 0.531 94 L N 1.221 122.466 121.223 0.036 0.000 2.325 94 L HA 0.477 4.818 4.340 0.002 0.000 0.278 94 L C 1.329 178.231 176.870 0.053 0.000 1.023 94 L CA -0.366 54.513 54.840 0.066 0.000 0.811 94 L CB 1.832 43.935 42.059 0.074 0.000 1.249 94 L HN 0.195 nan 8.230 nan 0.000 0.431 95 E N 2.398 122.644 120.200 0.077 0.000 2.162 95 E HA 0.072 4.423 4.350 0.002 0.000 0.193 95 E C 0.087 176.702 176.600 0.024 0.000 0.953 95 E CA 0.348 56.779 56.400 0.051 0.000 0.849 95 E CB 0.852 30.594 29.700 0.071 0.000 0.810 95 E HN 0.515 nan 8.360 nan 0.000 0.470 96 K N 0.194 120.619 120.400 0.042 0.000 2.562 96 K HA 0.291 4.612 4.320 0.002 0.000 0.267 96 K C -2.236 174.362 176.600 -0.003 0.000 0.938 96 K CA -0.738 55.533 56.287 -0.026 0.000 0.840 96 K CB 1.550 33.953 32.500 -0.161 0.000 1.390 96 K HN 0.037 nan 8.250 nan 0.000 0.428 97 L N 2.592 123.761 121.223 -0.089 0.000 2.342 97 L HA 0.517 4.858 4.340 0.002 0.000 0.276 97 L C -1.450 175.238 176.870 -0.304 0.000 0.997 97 L CA 0.108 54.784 54.840 -0.273 0.000 0.838 97 L CB 1.694 43.540 42.059 -0.355 0.000 1.224 97 L HN 0.602 nan 8.230 nan 0.000 0.416 98 S N 4.637 120.126 115.700 -0.352 0.000 2.509 98 S HA 0.742 5.213 4.470 0.002 0.000 0.297 98 S C -0.909 173.367 174.600 -0.540 0.000 1.118 98 S CA -0.217 57.806 58.200 -0.295 0.000 1.074 98 S CB 0.876 64.008 63.200 -0.114 0.000 1.038 98 S HN 0.368 nan 8.310 nan 0.000 0.498 99 F N 1.305 120.986 119.950 -0.448 0.000 2.520 99 F HA 0.445 4.974 4.527 0.002 0.000 0.322 99 F C 0.476 176.100 175.800 -0.293 0.000 1.103 99 F CA -0.734 57.007 58.000 -0.431 0.000 0.926 99 F CB 1.550 40.103 39.000 -0.745 0.000 1.154 99 F HN 0.456 nan 8.300 nan 0.000 0.453 100 E N 1.599 121.822 120.200 0.038 0.000 2.220 100 E HA 0.405 4.757 4.350 0.002 0.000 0.256 100 E C -0.866 175.808 176.600 0.124 0.000 0.881 100 E CA -0.690 55.745 56.400 0.058 0.000 0.766 100 E CB 2.029 31.747 29.700 0.029 0.000 1.187 100 E HN 0.650 nan 8.360 nan 0.000 0.419 101 T N 0.672 115.338 114.554 0.188 0.000 2.908 101 T HA 0.696 5.048 4.350 0.002 0.000 0.290 101 T C -0.487 174.352 174.700 0.232 0.000 1.034 101 T CA -0.885 61.352 62.100 0.228 0.000 1.010 101 T CB 2.239 71.299 68.868 0.320 0.000 1.068 101 T HN 0.331 nan 8.240 nan 0.000 0.481 102 K N 1.229 121.747 120.400 0.196 0.000 2.557 102 K HA 0.607 4.929 4.320 0.002 0.000 0.261 102 K C -2.054 174.635 176.600 0.148 0.000 0.932 102 K CA -0.829 55.555 56.287 0.162 0.000 0.829 102 K CB 2.450 35.008 32.500 0.097 0.000 1.358 102 K HN 0.577 nan 8.250 nan 0.000 0.430 103 V N 4.218 124.210 119.914 0.131 0.000 2.448 103 V HA 0.538 4.659 4.120 0.002 0.000 0.295 103 V C -0.320 175.808 176.094 0.057 0.000 1.025 103 V CA -0.703 61.671 62.300 0.124 0.000 0.859 103 V CB 1.301 33.238 31.823 0.190 0.000 0.988 103 V HN 0.585 nan 8.190 nan 0.000 0.431 104 V N 1.886 121.834 119.914 0.057 0.000 3.113 104 V HA 0.984 5.106 4.120 0.002 0.000 0.316 104 V C 0.346 176.464 176.094 0.039 0.000 1.125 104 V CA -1.159 61.161 62.300 0.034 0.000 1.026 104 V CB 1.783 33.622 31.823 0.027 0.000 1.080 104 V HN 1.050 nan 8.190 nan 0.000 0.444 105 A N 1.015 123.852 122.820 0.028 0.000 2.520 105 A HA 0.655 4.976 4.320 0.002 0.000 0.245 105 A C 0.802 178.405 177.584 0.032 0.000 1.072 105 A CA 0.691 52.746 52.037 0.029 0.000 0.761 105 A CB -0.457 18.555 19.000 0.021 0.000 1.004 105 A HN 1.834 nan 8.150 nan 0.000 0.499 106 G N 0.827 109.650 108.800 0.037 0.000 3.134 106 G HA2 0.533 4.494 3.960 0.002 0.000 0.158 106 G HA3 0.533 4.494 3.960 0.002 0.000 0.158 106 G C 0.219 175.137 174.900 0.030 0.000 1.334 106 G CA 0.395 45.517 45.100 0.037 0.000 1.001 106 G HN 1.442 nan 8.290 nan 0.000 0.600 107 S N -1.468 114.250 115.700 0.031 0.000 2.525 107 S HA 0.504 4.975 4.470 0.002 0.000 0.290 107 S C 0.698 175.313 174.600 0.025 0.000 1.152 107 S CA 0.395 58.610 58.200 0.026 0.000 1.072 107 S CB 1.183 64.397 63.200 0.024 0.000 1.027 107 S HN 2.276 nan 8.310 nan 0.000 0.500 108 G N 1.303 110.115 108.800 0.021 0.000 2.371 108 G HA2 0.167 4.128 3.960 0.002 0.000 0.299 108 G HA3 0.167 4.128 3.960 0.002 0.000 0.299 108 G C 1.163 176.076 174.900 0.022 0.000 1.014 108 G CA 0.416 45.528 45.100 0.020 0.000 1.097 108 G HN 2.458 nan 8.290 nan 0.000 0.512 109 G N -2.233 106.581 108.800 0.023 0.000 2.184 109 G HA2 0.091 4.052 3.960 0.002 0.000 0.264 109 G HA3 0.091 4.052 3.960 0.002 0.000 0.264 109 G C 1.495 176.414 174.900 0.032 0.000 0.975 109 G CA 1.180 46.296 45.100 0.026 0.000 0.642 109 G HN 2.114 nan 8.290 nan 0.000 0.536 110 G N -0.499 108.322 108.800 0.035 0.000 2.509 110 G HA2 0.813 4.775 3.960 0.002 0.000 0.269 110 G HA3 0.813 4.775 3.960 0.002 0.000 0.269 110 G C 0.338 175.270 174.900 0.052 0.000 1.416 110 G CA 0.894 46.020 45.100 0.044 0.000 1.052 110 G HN 1.707 nan 8.290 nan 0.000 0.542 111 S N -1.930 113.810 115.700 0.067 0.000 2.720 111 S HA 0.717 5.188 4.470 0.002 0.000 0.287 111 S C -1.222 173.429 174.600 0.084 0.000 1.168 111 S CA -0.836 57.410 58.200 0.076 0.000 0.832 111 S CB 1.923 65.178 63.200 0.092 0.000 1.166 111 S HN 0.431 nan 8.310 nan 0.000 0.493 112 I N 1.802 122.419 120.570 0.079 0.000 2.466 112 I HA 0.470 4.641 4.170 0.002 0.000 0.289 112 I C -0.303 175.859 176.117 0.076 0.000 1.026 112 I CA -0.321 61.019 61.300 0.067 0.000 1.078 112 I CB 1.638 39.663 38.000 0.043 0.000 1.249 112 I HN 0.827 nan 8.210 nan 0.000 0.429 113 S N 7.134 122.869 115.700 0.058 0.000 2.420 113 S HA 0.416 4.887 4.470 0.002 0.000 0.313 113 S C -0.315 174.283 174.600 -0.004 0.000 1.079 113 S CA -0.591 57.636 58.200 0.046 0.000 1.104 113 S CB 0.155 63.345 63.200 -0.017 0.000 0.969 113 S HN 0.462 nan 8.310 nan 0.000 0.471 114 K N 3.463 123.889 120.400 0.044 0.000 2.213 114 K HA 0.603 4.924 4.320 0.002 0.000 0.270 114 K C -1.136 175.504 176.600 0.067 0.000 1.002 114 K CA -0.727 55.583 56.287 0.039 0.000 0.868 114 K CB 1.755 34.280 32.500 0.041 0.000 1.093 114 K HN 0.387 nan 8.250 nan 0.000 0.454 115 V N 2.164 122.117 119.914 0.065 0.000 2.656 115 V HA 0.326 4.448 4.120 0.002 0.000 0.307 115 V C -0.516 175.638 176.094 0.100 0.000 1.051 115 V CA -0.778 61.587 62.300 0.109 0.000 0.893 115 V CB 2.253 34.163 31.823 0.146 0.000 0.999 115 V HN 0.749 nan 8.190 nan 0.000 0.426 116 T N 5.798 120.401 114.554 0.082 0.000 2.815 116 T HA 0.659 5.010 4.350 0.002 0.000 0.289 116 T C -0.645 174.046 174.700 -0.016 0.000 1.000 116 T CA -0.287 61.843 62.100 0.051 0.000 0.958 116 T CB 0.870 69.754 68.868 0.027 0.000 0.944 116 T HN 0.261 nan 8.240 nan 0.000 0.442 117 L N 3.543 124.757 121.223 -0.014 0.000 2.325 117 L HA 0.561 4.902 4.340 0.002 0.000 0.279 117 L C 0.360 177.157 176.870 -0.121 0.000 1.054 117 L CA -0.260 54.418 54.840 -0.270 0.000 0.804 117 L CB 0.940 42.802 42.059 -0.329 0.000 1.200 117 L HN 0.398 nan 8.230 nan 0.000 0.436 118 K N 3.166 123.408 120.400 -0.263 0.000 2.604 118 K HA 0.445 4.766 4.320 0.002 0.000 0.247 118 K C -1.500 175.052 176.600 -0.081 0.000 0.956 118 K CA -0.417 55.835 56.287 -0.058 0.000 0.896 118 K CB 1.222 33.712 32.500 -0.017 0.000 1.131 118 K HN 0.181 nan 8.250 nan 0.000 0.440 119 F N 2.218 122.138 119.950 -0.050 0.000 2.424 119 F HA 0.195 4.723 4.527 0.002 0.000 0.356 119 F C 0.500 176.303 175.800 0.004 0.000 1.110 119 F CA -0.492 57.513 58.000 0.009 0.000 1.161 119 F CB 0.520 39.524 39.000 0.007 0.000 1.115 119 F HN 0.408 nan 8.300 nan 0.000 0.507 120 H N 0.438 119.611 119.070 0.171 0.000 2.690 120 H HA 0.283 4.840 4.556 0.002 0.000 0.280 120 H C 0.242 175.653 175.328 0.138 0.000 1.138 120 H CA -0.774 55.355 56.048 0.135 0.000 1.241 120 H CB 0.340 30.132 29.762 0.050 0.000 1.394 120 H HN 0.582 nan 8.280 nan 0.000 0.489 121 T N -0.020 114.687 114.554 0.254 0.000 2.898 121 T HA 0.103 4.455 4.350 0.002 0.000 0.301 121 T C 0.466 175.246 174.700 0.134 0.000 1.049 121 T CA -1.016 61.192 62.100 0.179 0.000 1.095 121 T CB 1.199 70.179 68.868 0.188 0.000 0.976 121 T HN 0.444 nan 8.240 nan 0.000 0.539 122 K N 1.051 121.504 120.400 0.089 0.000 2.316 122 K HA 0.407 4.728 4.320 0.002 0.000 0.289 122 K C 1.201 177.834 176.600 0.056 0.000 1.070 122 K CA 0.408 56.734 56.287 0.064 0.000 0.928 122 K CB -0.357 32.169 32.500 0.043 0.000 1.039 122 K HN 1.080 nan 8.250 nan 0.000 0.480 123 G N 4.441 113.273 108.800 0.054 0.000 2.221 123 G HA2 -0.249 3.713 3.960 0.002 0.000 0.265 123 G HA3 -0.249 3.713 3.960 0.002 0.000 0.265 123 G C -0.193 174.737 174.900 0.050 0.000 1.041 123 G CA 0.257 45.383 45.100 0.043 0.000 0.807 123 G HN 0.999 nan 8.290 nan 0.000 0.502 124 D N -2.447 117.994 120.400 0.069 0.000 2.800 124 D HA -0.177 4.464 4.640 0.002 0.000 0.232 124 D C 1.054 177.409 176.300 0.092 0.000 1.137 124 D CA 1.651 55.701 54.000 0.083 0.000 0.718 124 D CB -1.529 39.301 40.800 0.050 0.000 1.084 124 D HN 1.712 nan 8.370 nan 0.000 0.432 125 A N 0.651 123.521 122.820 0.083 0.000 2.386 125 A HA 0.522 4.843 4.320 0.002 0.000 0.248 125 A C -1.577 176.044 177.584 0.062 0.000 1.082 125 A CA -0.735 51.334 52.037 0.052 0.000 0.789 125 A CB 0.385 19.401 19.000 0.026 0.000 1.025 125 A HN 0.032 nan 8.150 nan 0.000 0.490 126 P HA 0.252 nan 4.420 nan 0.000 0.274 126 P C -0.956 176.199 177.300 -0.242 0.000 1.246 126 P CA -0.296 62.778 63.100 -0.044 0.000 0.795 126 P CB 0.764 32.442 31.700 -0.037 0.000 1.006 127 L N 2.041 122.921 121.223 -0.573 0.000 2.277 127 L HA 0.276 4.617 4.340 0.002 0.000 0.284 127 L C 0.349 176.933 176.870 -0.476 0.000 1.028 127 L CA -0.231 54.186 54.840 -0.705 0.000 0.835 127 L CB 0.219 41.437 42.059 -1.403 0.000 1.215 127 L HN 0.431 nan 8.230 nan 0.000 0.425 128 S N 1.829 117.349 115.700 -0.301 0.000 2.585 128 S HA 0.171 4.642 4.470 0.002 0.000 0.273 128 S C 0.729 175.189 174.600 -0.234 0.000 1.339 128 S CA -0.454 57.618 58.200 -0.213 0.000 1.028 128 S CB 0.788 63.905 63.200 -0.139 0.000 0.906 128 S HN 0.666 nan 8.310 nan 0.000 0.528 129 D N 1.860 122.154 120.400 -0.177 0.000 2.144 129 D HA -0.069 4.572 4.640 0.002 0.000 0.199 129 D C 2.240 178.453 176.300 -0.145 0.000 0.984 129 D CA 1.760 55.661 54.000 -0.166 0.000 0.834 129 D CB -0.900 39.834 40.800 -0.108 0.000 0.955 129 D HN 0.730 nan 8.370 nan 0.000 0.465 130 A N 0.667 123.422 122.820 -0.109 0.000 1.892 130 A HA -0.187 4.135 4.320 0.002 0.000 0.218 130 A C 2.559 180.098 177.584 -0.077 0.000 1.188 130 A CA 1.624 53.614 52.037 -0.078 0.000 0.631 130 A CB -0.828 18.136 19.000 -0.060 0.000 0.822 130 A HN 0.169 nan 8.150 nan 0.000 0.447 131 V N -0.066 119.790 119.914 -0.098 0.000 2.358 131 V HA -0.229 3.892 4.120 0.002 0.000 0.246 131 V C 2.655 178.722 176.094 -0.045 0.000 1.047 131 V CA 2.193 64.456 62.300 -0.062 0.000 1.035 131 V CB -0.822 30.953 31.823 -0.079 0.000 0.658 131 V HN 0.658 nan 8.190 nan 0.000 0.452 132 R N 0.175 120.552 120.500 -0.206 0.000 2.073 132 R HA -0.189 4.152 4.340 0.002 0.000 0.234 132 R C 2.060 178.284 176.300 -0.128 0.000 1.134 132 R CA 2.150 58.071 56.100 -0.299 0.000 0.952 132 R CB -0.409 29.552 30.300 -0.564 0.000 0.850 132 R HN 0.493 nan 8.270 nan 0.000 0.433 133 D N 0.284 120.600 120.400 -0.140 0.000 2.144 133 D HA -0.168 4.474 4.640 0.002 0.000 0.199 133 D C 1.458 177.736 176.300 -0.036 0.000 0.984 133 D CA 1.473 55.413 54.000 -0.100 0.000 0.834 133 D CB -0.431 40.320 40.800 -0.082 0.000 0.955 133 D HN 0.398 nan 8.370 nan 0.000 0.465 134 D N 0.290 120.682 120.400 -0.012 0.000 2.117 134 D HA -0.100 4.541 4.640 0.002 0.000 0.197 134 D C 1.978 178.307 176.300 0.047 0.000 0.987 134 D CA 1.554 55.564 54.000 0.017 0.000 0.829 134 D CB 0.063 40.873 40.800 0.017 0.000 0.961 134 D HN 0.089 nan 8.370 nan 0.000 0.460 135 A N 0.078 122.942 122.820 0.074 0.000 1.902 135 A HA -0.084 4.237 4.320 0.002 0.000 0.217 135 A C 2.343 179.982 177.584 0.091 0.000 1.181 135 A CA 1.007 53.103 52.037 0.098 0.000 0.623 135 A CB -0.800 18.277 19.000 0.127 0.000 0.818 135 A HN 0.365 nan 8.150 nan 0.000 0.443 136 L N -0.878 120.370 121.223 0.041 0.000 2.093 136 L HA -0.176 4.166 4.340 0.002 0.000 0.208 136 L C 3.092 179.996 176.870 0.057 0.000 1.085 136 L CA 1.007 55.854 54.840 0.012 0.000 0.755 136 L CB -0.628 41.358 42.059 -0.122 0.000 0.904 136 L HN 0.443 nan 8.230 nan 0.000 0.435 137 A N 0.291 123.139 122.820 0.046 0.000 1.902 137 A HA -0.200 4.122 4.320 0.002 0.000 0.217 137 A C 2.348 179.989 177.584 0.096 0.000 1.181 137 A CA 1.579 53.654 52.037 0.062 0.000 0.623 137 A CB -0.295 18.731 19.000 0.043 0.000 0.818 137 A HN 0.315 nan 8.150 nan 0.000 0.443 138 K N -0.875 119.586 120.400 0.102 0.000 2.057 138 K HA -0.058 4.263 4.320 0.002 0.000 0.206 138 K C 2.153 178.857 176.600 0.173 0.000 1.050 138 K CA 0.978 57.341 56.287 0.126 0.000 0.935 138 K CB -0.399 32.164 32.500 0.106 0.000 0.715 138 K HN 0.457 nan 8.250 nan 0.000 0.439 139 G N 1.349 110.255 108.800 0.176 0.000 2.418 139 G HA2 -0.249 3.712 3.960 0.002 0.000 0.217 139 G HA3 -0.249 3.712 3.960 0.002 0.000 0.217 139 G C 1.636 176.689 174.900 0.254 0.000 1.158 139 G CA 0.947 46.173 45.100 0.211 0.000 0.771 139 G HN 0.342 nan 8.290 nan 0.000 0.545 140 A N 0.762 123.702 122.820 0.201 0.000 1.930 140 A HA 0.218 4.540 4.320 0.002 0.000 0.217 140 A C 2.668 180.401 177.584 0.248 0.000 1.175 140 A CA 1.943 54.106 52.037 0.210 0.000 0.627 140 A CB -0.885 18.199 19.000 0.140 0.000 0.815 140 A HN 0.484 nan 8.150 nan 0.000 0.443 141 G N -1.375 107.546 108.800 0.202 0.000 2.408 141 G HA2 -0.172 3.790 3.960 0.002 0.000 0.217 141 G HA3 -0.172 3.790 3.960 0.002 0.000 0.217 141 G C 1.448 176.453 174.900 0.176 0.000 1.150 141 G CA 1.074 46.273 45.100 0.164 0.000 0.776 141 G HN 0.480 nan 8.290 nan 0.000 0.542 142 F N 0.623 120.627 119.950 0.090 0.000 2.113 142 F HA 0.074 4.602 4.527 0.002 0.000 0.297 142 F C 2.166 178.009 175.800 0.073 0.000 1.103 142 F CA 1.249 59.283 58.000 0.057 0.000 1.248 142 F CB -0.313 38.713 39.000 0.044 0.000 0.999 142 F HN 0.132 nan 8.300 nan 0.000 0.475 143 F N 1.672 121.763 119.950 0.235 0.000 2.095 143 F HA -0.226 4.302 4.527 0.002 0.000 0.298 143 F C 2.189 177.985 175.800 -0.006 0.000 1.104 143 F CA 1.857 59.932 58.000 0.125 0.000 1.232 143 F CB -0.479 38.613 39.000 0.154 0.000 0.987 143 F HN -0.210 nan 8.300 nan 0.000 0.475 144 K N 0.700 121.132 120.400 0.054 0.000 2.147 144 K HA -0.047 4.275 4.320 0.002 0.000 0.205 144 K C 2.279 178.775 176.600 -0.174 0.000 1.049 144 K CA 1.089 57.332 56.287 -0.072 0.000 0.936 144 K CB -1.152 31.393 32.500 0.074 0.000 0.722 144 K HN 0.409 nan 8.250 nan 0.000 0.446 145 A N 1.585 124.293 122.820 -0.186 0.000 1.898 145 A HA -0.118 4.203 4.320 0.002 0.000 0.216 145 A C 2.119 179.539 177.584 -0.273 0.000 1.181 145 A CA 1.096 53.004 52.037 -0.215 0.000 0.620 145 A CB -0.298 18.545 19.000 -0.263 0.000 0.819 145 A HN 0.083 nan 8.150 nan 0.000 0.442 146 I N -0.078 120.240 120.570 -0.421 0.000 2.233 146 I HA -0.172 3.999 4.170 0.002 0.000 0.243 146 I C 2.414 178.332 176.117 -0.333 0.000 1.093 146 I CA 1.593 62.657 61.300 -0.393 0.000 1.380 146 I CB -1.541 36.184 38.000 -0.458 0.000 1.067 146 I HN 0.546 nan 8.210 nan 0.000 0.413 147 E N 1.164 121.081 120.200 -0.472 0.000 2.085 147 E HA -0.204 4.147 4.350 0.002 0.000 0.194 147 E C 2.301 178.753 176.600 -0.247 0.000 0.994 147 E CA 1.547 57.688 56.400 -0.431 0.000 0.801 147 E CB -0.227 29.123 29.700 -0.583 0.000 0.743 147 E HN 0.481 nan 8.360 nan 0.000 0.453 148 G N -0.152 108.533 108.800 -0.193 0.000 2.422 148 G HA2 -0.310 3.652 3.960 0.002 0.000 0.218 148 G HA3 -0.310 3.652 3.960 0.002 0.000 0.218 148 G C 1.382 176.227 174.900 -0.091 0.000 1.146 148 G CA 0.946 45.977 45.100 -0.115 0.000 0.769 148 G HN 0.418 nan 8.290 nan 0.000 0.547 149 Y N 1.057 121.247 120.300 -0.184 0.000 2.200 149 Y HA -0.100 4.451 4.550 0.002 0.000 0.290 149 Y C 2.820 178.643 175.900 -0.128 0.000 1.137 149 Y CA 1.539 59.556 58.100 -0.139 0.000 1.163 149 Y CB -0.207 38.162 38.460 -0.151 0.000 0.988 149 Y HN 0.036 nan 8.280 nan 0.000 0.518 150 V N 0.630 120.474 119.914 -0.118 0.000 2.287 150 V HA -0.347 3.774 4.120 0.002 0.000 0.248 150 V C 2.409 178.404 176.094 -0.165 0.000 1.053 150 V CA 2.164 64.303 62.300 -0.268 0.000 1.027 150 V CB -0.775 30.767 31.823 -0.468 0.000 0.646 150 V HN 0.457 nan 8.190 nan 0.000 0.447 151 L N 0.017 121.148 121.223 -0.154 0.000 2.141 151 L HA -0.092 4.249 4.340 0.002 0.000 0.209 151 L C 2.436 179.238 176.870 -0.112 0.000 1.094 151 L CA 1.432 56.209 54.840 -0.106 0.000 0.763 151 L CB -0.600 41.405 42.059 -0.091 0.000 0.908 151 L HN 0.357 nan 8.230 nan 0.000 0.437 152 A N -1.128 121.589 122.820 -0.171 0.000 2.238 152 A HA 0.031 4.353 4.320 0.002 0.000 0.208 152 A C 0.741 178.194 177.584 -0.219 0.000 1.177 152 A CA 0.396 52.324 52.037 -0.183 0.000 0.804 152 A CB -0.161 18.719 19.000 -0.200 0.000 0.823 152 A HN 0.399 nan 8.150 nan 0.000 0.482 153 N N 0.289 118.852 118.700 -0.227 0.000 2.765 153 N HA 0.145 4.886 4.740 0.002 0.000 0.277 153 N C -2.424 173.073 175.510 -0.022 0.000 1.750 153 N CA -0.893 52.053 53.050 -0.173 0.000 0.827 153 N CB 1.243 39.531 38.487 -0.331 0.000 1.200 153 N HN 0.192 nan 8.380 nan 0.000 0.494 154 P HA -0.126 nan 4.420 nan 0.000 0.221 154 P C 1.191 178.494 177.300 0.005 0.000 1.145 154 P CA 0.828 63.937 63.100 0.016 0.000 0.795 154 P CB 0.490 32.187 31.700 -0.004 0.000 0.775 155 A N 0.501 123.307 122.820 -0.024 0.000 1.969 155 A HA -0.146 4.175 4.320 0.002 0.000 0.218 155 A C 2.176 179.714 177.584 -0.077 0.000 1.169 155 A CA 1.246 53.258 52.037 -0.041 0.000 0.635 155 A CB -0.895 18.079 19.000 -0.042 0.000 0.810 155 A HN 0.188 nan 8.150 nan 0.000 0.445 156 E N -2.322 117.816 120.200 -0.102 0.000 2.250 156 E HA 0.070 4.421 4.350 0.002 0.000 0.192 156 E C -0.398 175.870 176.600 -0.554 0.000 0.986 156 E CA 0.411 56.635 56.400 -0.294 0.000 0.849 156 E CB 0.110 29.655 29.700 -0.258 0.000 0.797 156 E HN 0.737 nan 8.360 nan 0.000 0.482 157 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 157 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 157 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 157 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758