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 4dfr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFKILERR 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 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.337 55.300 0.063 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 I N 3.177 123.814 120.570 0.111 0.000 2.336 2 I HA 0.460 4.630 4.170 0.001 0.000 0.292 2 I C -0.209 176.004 176.117 0.160 0.000 0.991 2 I CA -0.222 61.155 61.300 0.129 0.000 1.227 2 I CB 2.078 40.200 38.000 0.203 0.000 1.366 2 I HN 0.584 nan 8.210 nan 0.000 0.466 3 S N 6.476 122.258 115.700 0.137 0.000 2.536 3 S HA 0.693 5.164 4.470 0.001 0.000 0.298 3 S C -0.851 173.856 174.600 0.178 0.000 1.083 3 S CA -0.671 57.654 58.200 0.208 0.000 0.995 3 S CB 1.932 65.339 63.200 0.345 0.000 1.058 3 S HN 0.183 nan 8.310 nan 0.000 0.488 4 L N 2.415 123.780 121.223 0.238 0.000 2.317 4 L HA 0.649 4.989 4.340 0.001 0.000 0.281 4 L C -0.387 176.622 176.870 0.231 0.000 1.024 4 L CA -0.463 54.529 54.840 0.252 0.000 0.810 4 L CB 0.927 43.159 42.059 0.288 0.000 1.240 4 L HN 0.705 nan 8.230 nan 0.000 0.427 5 I N 2.085 122.793 120.570 0.230 0.000 2.545 5 I HA 0.877 5.048 4.170 0.001 0.000 0.292 5 I C -0.958 175.317 176.117 0.264 0.000 1.040 5 I CA -0.155 61.259 61.300 0.189 0.000 1.068 5 I CB 1.666 39.684 38.000 0.029 0.000 1.251 5 I HN 0.735 nan 8.210 nan 0.000 0.424 6 A N 5.352 128.234 122.820 0.104 0.000 2.604 6 A HA 0.894 5.214 4.320 0.001 0.000 0.295 6 A C -1.686 175.881 177.584 -0.029 0.000 1.067 6 A CA -0.371 51.687 52.037 0.035 0.000 0.683 6 A CB 1.572 20.267 19.000 -0.508 0.000 1.281 6 A HN 1.029 nan 8.150 nan 0.000 0.407 7 A N 1.708 124.553 122.820 0.042 0.000 2.310 7 A HA 0.693 5.014 4.320 0.001 0.000 0.304 7 A C -0.899 176.708 177.584 0.038 0.000 1.231 7 A CA -0.289 51.745 52.037 -0.004 0.000 0.799 7 A CB 0.183 19.231 19.000 0.080 0.000 1.162 7 A HN 0.819 nan 8.150 nan 0.000 0.486 8 L N 2.532 123.699 121.223 -0.093 0.000 2.322 8 L HA 0.703 5.043 4.340 0.001 0.000 0.281 8 L C 0.717 177.618 176.870 0.051 0.000 1.014 8 L CA -0.609 54.237 54.840 0.010 0.000 0.815 8 L CB 1.758 43.769 42.059 -0.079 0.000 1.247 8 L HN 0.774 nan 8.230 nan 0.000 0.421 9 A N 2.578 125.518 122.820 0.200 0.000 2.249 9 A HA 0.596 4.917 4.320 0.001 0.000 0.281 9 A C 0.262 177.935 177.584 0.149 0.000 1.127 9 A CA -0.479 51.672 52.037 0.190 0.000 0.833 9 A CB 0.678 19.861 19.000 0.306 0.000 1.140 9 A HN 0.617 nan 8.150 nan 0.000 0.502 10 V N -1.798 118.192 119.914 0.127 0.000 2.928 10 V HA 0.215 4.335 4.120 0.001 0.000 0.307 10 V C 0.092 176.273 176.094 0.144 0.000 1.105 10 V CA 0.780 63.151 62.300 0.119 0.000 1.223 10 V CB -0.193 31.686 31.823 0.094 0.000 0.930 10 V HN 0.943 nan 8.190 nan 0.000 0.499 11 D N 1.856 122.345 120.400 0.147 0.000 3.076 11 D HA -0.239 4.401 4.640 0.001 0.000 0.218 11 D C 0.942 177.410 176.300 0.279 0.000 1.156 11 D CA 1.341 55.452 54.000 0.185 0.000 0.921 11 D CB -1.006 39.897 40.800 0.172 0.000 1.113 11 D HN 1.112 nan 8.370 nan 0.000 0.418 12 R N -3.359 117.293 120.500 0.254 0.000 3.963 12 R HA -0.207 4.133 4.340 0.001 0.000 0.394 12 R C 0.064 176.530 176.300 0.278 0.000 1.131 12 R CA 0.838 57.121 56.100 0.305 0.000 1.059 12 R CB -2.430 28.096 30.300 0.378 0.000 1.614 12 R HN 0.250 nan 8.270 nan 0.000 0.546 13 V N 3.337 123.352 119.914 0.168 0.000 2.617 13 V HA 0.112 4.233 4.120 0.001 0.000 0.304 13 V C 1.134 177.276 176.094 0.079 0.000 1.040 13 V CA 0.934 63.210 62.300 -0.040 0.000 1.149 13 V CB 0.340 32.155 31.823 -0.014 0.000 0.914 13 V HN 0.297 nan 8.190 nan 0.000 0.487 14 I N 1.851 122.446 120.570 0.042 0.000 3.067 14 I HA 0.930 5.101 4.170 0.001 0.000 0.312 14 I C 0.555 176.689 176.117 0.029 0.000 1.073 14 I CA -0.980 60.392 61.300 0.121 0.000 1.016 14 I CB 2.016 40.179 38.000 0.272 0.000 1.227 14 I HN 0.596 nan 8.210 nan 0.000 0.456 15 G N 1.554 110.377 108.800 0.039 0.000 2.569 15 G HA2 0.332 4.293 3.960 0.001 0.000 0.249 15 G HA3 0.332 4.293 3.960 0.001 0.000 0.249 15 G C -0.112 174.768 174.900 -0.034 0.000 1.216 15 G CA -0.619 44.456 45.100 -0.042 0.000 0.845 15 G HN 0.879 nan 8.290 nan 0.000 0.568 16 M N -0.221 119.329 119.600 -0.084 0.000 2.940 16 M HA 0.277 4.758 4.480 0.001 0.000 0.248 16 M C 1.798 177.983 176.300 -0.191 0.000 1.379 16 M CA 1.074 56.297 55.300 -0.128 0.000 1.262 16 M CB 0.472 33.000 32.600 -0.120 0.000 1.201 16 M HN 0.774 nan 8.290 nan 0.000 0.553 17 E N -0.892 119.227 120.200 -0.135 0.000 3.566 17 E HA 0.105 4.456 4.350 0.001 0.000 0.241 17 E C -0.352 176.224 176.600 -0.041 0.000 1.208 17 E CA -0.281 56.075 56.400 -0.074 0.000 1.773 17 E CB 0.512 30.177 29.700 -0.060 0.000 1.818 17 E HN 0.223 nan 8.360 nan 0.000 0.865 18 N N 1.414 120.075 118.700 -0.065 0.000 2.415 18 N HA 0.286 5.027 4.740 0.001 0.000 0.248 18 N C -0.490 174.952 175.510 -0.114 0.000 1.271 18 N CA 0.624 53.629 53.050 -0.076 0.000 0.913 18 N CB 1.008 39.451 38.487 -0.074 0.000 1.129 18 N HN 0.360 nan 8.380 nan 0.000 0.444 19 A N 1.841 124.587 122.820 -0.124 0.000 2.462 19 A HA 0.182 4.502 4.320 0.001 0.000 0.243 19 A C 0.542 177.965 177.584 -0.267 0.000 1.076 19 A CA -0.240 51.689 52.037 -0.180 0.000 0.773 19 A CB -0.019 18.891 19.000 -0.150 0.000 1.010 19 A HN 0.521 nan 8.150 nan 0.000 0.493 20 M N 3.253 122.594 119.600 -0.431 0.000 2.245 20 M HA 0.177 4.657 4.480 0.001 0.000 0.344 20 M C -1.810 174.047 176.300 -0.738 0.000 1.170 20 M CA -2.171 52.659 55.300 -0.783 0.000 1.135 20 M CB 0.058 31.835 32.600 -1.372 0.000 1.574 20 M HN 0.440 nan 8.290 nan 0.000 0.452 21 P HA 0.183 nan 4.420 nan 0.000 0.230 21 P C -1.589 175.672 177.300 -0.065 0.000 1.791 21 P CA 0.062 63.011 63.100 -0.250 0.000 1.020 21 P CB -0.777 30.858 31.700 -0.108 0.000 1.977 22 W N 0.094 121.400 121.300 0.010 0.000 3.066 22 W HA 0.551 5.211 4.660 0.001 0.000 0.330 22 W C -1.885 174.654 176.519 0.033 0.000 1.253 22 W CA -1.430 55.949 57.345 0.057 0.000 1.187 22 W CB 0.004 29.421 29.460 -0.073 0.000 1.434 22 W HN -0.120 nan 8.180 nan 0.000 0.572 23 N N 1.600 120.539 118.700 0.398 0.000 2.623 23 N HA 0.490 5.231 4.740 0.001 0.000 0.256 23 N C -1.746 173.840 175.510 0.126 0.000 1.045 23 N CA -0.429 52.749 53.050 0.213 0.000 0.863 23 N CB 0.599 39.157 38.487 0.119 0.000 1.182 23 N HN 0.636 nan 8.380 nan 0.000 0.523 24 L N 5.093 126.352 121.223 0.060 0.000 2.502 24 L HA 0.405 4.745 4.340 0.001 0.000 0.249 24 L C -1.555 175.249 176.870 -0.111 0.000 1.446 24 L CA -1.380 53.379 54.840 -0.134 0.000 0.887 24 L CB 1.881 43.735 42.059 -0.342 0.000 1.126 24 L HN 0.290 nan 8.230 nan 0.000 0.509 25 P HA -0.187 nan 4.420 nan 0.000 0.218 25 P C 1.513 178.791 177.300 -0.037 0.000 1.148 25 P CA 1.175 64.257 63.100 -0.030 0.000 0.822 25 P CB 0.408 32.102 31.700 -0.010 0.000 0.784 26 A N 0.133 122.889 122.820 -0.107 0.000 1.972 26 A HA -0.224 4.097 4.320 0.001 0.000 0.219 26 A C 2.151 179.750 177.584 0.025 0.000 1.169 26 A CA 2.147 54.146 52.037 -0.063 0.000 0.635 26 A CB -1.518 17.361 19.000 -0.201 0.000 0.810 26 A HN 0.211 nan 8.150 nan 0.000 0.446 27 D N -0.385 119.949 120.400 -0.110 0.000 2.162 27 D HA -0.048 4.593 4.640 0.001 0.000 0.203 27 D C 1.774 178.180 176.300 0.177 0.000 0.967 27 D CA 0.805 54.864 54.000 0.097 0.000 0.840 27 D CB -0.176 40.569 40.800 -0.091 0.000 0.972 27 D HN 0.410 nan 8.370 nan 0.000 0.482 28 L N 0.071 121.342 121.223 0.081 0.000 2.141 28 L HA -0.023 4.317 4.340 0.001 0.000 0.209 28 L C 2.568 179.543 176.870 0.175 0.000 1.094 28 L CA 0.936 55.845 54.840 0.115 0.000 0.763 28 L CB -0.556 41.522 42.059 0.032 0.000 0.908 28 L HN 0.099 nan 8.230 nan 0.000 0.437 29 A N -0.012 122.878 122.820 0.117 0.000 1.933 29 A HA -0.250 4.070 4.320 0.001 0.000 0.218 29 A C 2.164 179.788 177.584 0.066 0.000 1.175 29 A CA 1.312 53.399 52.037 0.083 0.000 0.628 29 A CB -0.891 18.148 19.000 0.066 0.000 0.814 29 A HN 0.699 nan 8.150 nan 0.000 0.444 30 W N -0.242 120.976 121.300 -0.135 0.000 2.379 30 W HA -0.221 4.439 4.660 0.001 0.000 0.307 30 W C 1.854 178.276 176.519 -0.161 0.000 1.200 30 W CA 1.720 58.883 57.345 -0.304 0.000 1.297 30 W CB -0.652 28.390 29.460 -0.696 0.000 1.140 30 W HN 0.386 nan 8.180 nan 0.000 0.507 31 F N 2.247 122.130 119.950 -0.111 0.000 2.095 31 F HA -0.220 4.307 4.527 0.001 0.000 0.298 31 F C 2.701 178.359 175.800 -0.238 0.000 1.104 31 F CA 3.071 60.959 58.000 -0.187 0.000 1.232 31 F CB -0.708 38.277 39.000 -0.025 0.000 0.987 31 F HN -0.202 nan 8.300 nan 0.000 0.475 32 K N 0.304 120.683 120.400 -0.035 0.000 2.057 32 K HA -0.207 4.113 4.320 0.001 0.000 0.206 32 K C 2.510 178.927 176.600 -0.305 0.000 1.050 32 K CA 1.177 57.358 56.287 -0.177 0.000 0.935 32 K CB -0.346 32.154 32.500 0.000 0.000 0.715 32 K HN 0.221 nan 8.250 nan 0.000 0.439 33 R N 0.570 120.907 120.500 -0.271 0.000 2.117 33 R HA -0.123 4.218 4.340 0.001 0.000 0.243 33 R C 1.196 177.237 176.300 -0.432 0.000 1.143 33 R CA 1.741 57.657 56.100 -0.306 0.000 0.968 33 R CB -0.143 29.991 30.300 -0.278 0.000 0.863 33 R HN 0.295 nan 8.270 nan 0.000 0.444 34 N N -0.517 117.797 118.700 -0.643 0.000 2.398 34 N HA -0.043 4.697 4.740 0.001 0.000 0.188 34 N C 0.907 175.990 175.510 -0.713 0.000 1.122 34 N CA 1.295 53.893 53.050 -0.753 0.000 0.866 34 N CB 0.801 38.586 38.487 -1.169 0.000 0.970 34 N HN 0.441 nan 8.380 nan 0.000 0.462 35 T N -2.688 111.459 114.554 -0.679 0.000 2.971 35 T HA 0.194 4.544 4.350 0.001 0.000 0.252 35 T C 0.668 175.139 174.700 -0.382 0.000 1.022 35 T CA -0.330 61.418 62.100 -0.588 0.000 0.980 35 T CB 0.194 68.572 68.868 -0.818 0.000 1.044 35 T HN -0.149 nan 8.240 nan 0.000 0.501 36 L N 3.165 124.192 121.223 -0.326 0.000 2.456 36 L HA 0.249 4.590 4.340 0.001 0.000 0.272 36 L C 0.133 176.900 176.870 -0.172 0.000 1.189 36 L CA 1.188 55.901 54.840 -0.213 0.000 0.846 36 L CB -0.265 41.689 42.059 -0.176 0.000 1.111 36 L HN 0.330 nan 8.230 nan 0.000 0.475 37 D N 1.111 121.431 120.400 -0.132 0.000 3.059 37 D HA -0.169 4.472 4.640 0.001 0.000 0.208 37 D C -0.244 175.987 176.300 -0.114 0.000 1.079 37 D CA 0.850 54.785 54.000 -0.109 0.000 0.986 37 D CB -0.919 39.825 40.800 -0.094 0.000 1.090 37 D HN 0.596 nan 8.370 nan 0.000 0.428 38 K N -0.128 120.189 120.400 -0.137 0.000 2.444 38 K HA 0.633 4.954 4.320 0.001 0.000 0.252 38 K C -2.880 173.645 176.600 -0.125 0.000 0.993 38 K CA -1.792 54.416 56.287 -0.132 0.000 0.847 38 K CB 2.359 34.760 32.500 -0.165 0.000 1.340 38 K HN -0.240 nan 8.250 nan 0.000 0.446 39 P HA 0.099 nan 4.420 nan 0.000 0.278 39 P C -1.131 176.093 177.300 -0.127 0.000 1.238 39 P CA -0.685 62.352 63.100 -0.104 0.000 0.794 39 P CB 0.853 32.502 31.700 -0.086 0.000 0.955 40 V N 0.896 120.737 119.914 -0.121 0.000 2.495 40 V HA 0.610 4.730 4.120 0.001 0.000 0.298 40 V C -0.497 175.521 176.094 -0.128 0.000 1.031 40 V CA -0.758 61.470 62.300 -0.120 0.000 0.871 40 V CB 1.354 33.130 31.823 -0.077 0.000 0.988 40 V HN 0.282 nan 8.190 nan 0.000 0.432 41 I N 6.811 127.287 120.570 -0.158 0.000 2.354 41 I HA 0.666 4.837 4.170 0.001 0.000 0.292 41 I C 0.156 176.189 176.117 -0.140 0.000 0.989 41 I CA -0.422 60.766 61.300 -0.186 0.000 1.188 41 I CB 1.615 39.423 38.000 -0.321 0.000 1.342 41 I HN 0.873 nan 8.210 nan 0.000 0.457 42 M N 4.095 123.635 119.600 -0.100 0.000 2.631 42 M HA 0.831 5.311 4.480 0.001 0.000 0.288 42 M C -0.463 175.819 176.300 -0.030 0.000 1.260 42 M CA -0.649 54.617 55.300 -0.057 0.000 0.842 42 M CB 2.044 34.649 32.600 0.009 0.000 1.743 42 M HN 0.481 nan 8.290 nan 0.000 0.461 43 G N 0.520 109.325 108.800 0.008 0.000 2.532 43 G HA2 0.453 4.413 3.960 0.001 0.000 0.291 43 G HA3 0.453 4.413 3.960 0.001 0.000 0.291 43 G C 0.056 175.013 174.900 0.095 0.000 1.349 43 G CA -0.572 44.559 45.100 0.052 0.000 1.038 43 G HN 0.924 nan 8.290 nan 0.000 0.518 44 R N -1.614 118.944 120.500 0.097 0.000 2.153 44 R HA 0.046 4.387 4.340 0.001 0.000 0.218 44 R C 2.092 178.414 176.300 0.036 0.000 1.072 44 R CA 1.358 57.524 56.100 0.110 0.000 0.990 44 R CB -0.460 29.857 30.300 0.028 0.000 0.889 44 R HN 0.736 nan 8.270 nan 0.000 0.452 45 H N -1.509 117.634 119.070 0.121 0.000 2.462 45 H HA 0.045 4.602 4.556 0.001 0.000 0.292 45 H C 1.550 176.908 175.328 0.048 0.000 1.049 45 H CA 1.834 57.927 56.048 0.074 0.000 1.334 45 H CB 0.305 30.090 29.762 0.038 0.000 1.404 45 H HN 0.159 nan 8.280 nan 0.000 0.544 46 T N 0.619 115.271 114.554 0.164 0.000 2.674 46 T HA -0.241 4.109 4.350 0.001 0.000 0.265 46 T C 1.812 176.572 174.700 0.100 0.000 1.039 46 T CA 1.267 63.425 62.100 0.098 0.000 1.150 46 T CB -0.458 68.450 68.868 0.065 0.000 0.864 46 T HN 0.554 nan 8.240 nan 0.000 0.427 47 W N 2.457 123.740 121.300 -0.028 0.000 2.301 47 W HA -0.226 4.435 4.660 0.001 0.000 0.325 47 W C 1.786 178.294 176.519 -0.019 0.000 1.250 47 W CA 1.720 59.040 57.345 -0.042 0.000 1.261 47 W CB -0.145 29.279 29.460 -0.061 0.000 1.157 47 W HN 0.281 nan 8.180 nan 0.000 0.473 48 E N 0.134 120.210 120.200 -0.208 0.000 2.208 48 E HA -0.114 4.237 4.350 0.001 0.000 0.193 48 E C 2.207 178.658 176.600 -0.248 0.000 0.988 48 E CA 1.169 57.369 56.400 -0.333 0.000 0.828 48 E CB -0.640 28.996 29.700 -0.105 0.000 0.763 48 E HN 0.210 nan 8.360 nan 0.000 0.478 49 S N 1.064 116.680 115.700 -0.141 0.000 2.368 49 S HA -0.061 4.409 4.470 0.001 0.000 0.224 49 S C 2.110 176.609 174.600 -0.168 0.000 1.029 49 S CA 0.657 58.786 58.200 -0.117 0.000 0.988 49 S CB -0.140 63.018 63.200 -0.070 0.000 0.838 49 S HN 0.214 nan 8.310 nan 0.000 0.462 50 I N 0.691 121.140 120.570 -0.202 0.000 2.202 50 I HA -0.073 4.098 4.170 0.001 0.000 0.242 50 I C 2.049 178.006 176.117 -0.267 0.000 1.091 50 I CA 0.979 62.157 61.300 -0.203 0.000 1.368 50 I CB -0.854 37.066 38.000 -0.133 0.000 1.058 50 I HN 0.479 nan 8.210 nan 0.000 0.410 51 G N 2.171 110.699 108.800 -0.453 0.000 2.168 51 G HA2 -0.292 3.668 3.960 0.001 0.000 0.257 51 G HA3 -0.292 3.668 3.960 0.001 0.000 0.257 51 G C 0.317 174.915 174.900 -0.503 0.000 0.997 51 G CA 0.652 45.434 45.100 -0.530 0.000 0.708 51 G HN 0.674 nan 8.290 nan 0.000 0.520 52 R N -2.361 117.836 120.500 -0.506 0.000 2.774 52 R HA 0.549 4.889 4.340 0.001 0.000 0.279 52 R C -3.547 172.742 176.300 -0.018 0.000 1.022 52 R CA -1.755 54.209 56.100 -0.227 0.000 0.855 52 R CB 0.121 30.372 30.300 -0.081 0.000 1.279 52 R HN 0.022 nan 8.270 nan 0.000 0.485 53 P HA 0.214 nan 4.420 nan 0.000 0.275 53 P C -0.555 176.819 177.300 0.123 0.000 1.227 53 P CA -0.437 62.824 63.100 0.268 0.000 0.781 53 P CB 0.534 32.344 31.700 0.182 0.000 0.906 54 L N 5.382 126.679 121.223 0.123 0.000 2.360 54 L HA 0.284 4.625 4.340 0.001 0.000 0.276 54 L C -1.985 174.910 176.870 0.041 0.000 1.121 54 L CA -1.731 53.159 54.840 0.083 0.000 0.845 54 L CB 0.188 42.317 42.059 0.117 0.000 1.143 54 L HN 0.220 nan 8.230 nan 0.000 0.452 55 P HA 0.176 nan 4.420 nan 0.000 0.278 55 P C 0.607 177.900 177.300 -0.013 0.000 1.238 55 P CA 0.026 63.131 63.100 0.008 0.000 0.794 55 P CB 1.142 32.845 31.700 0.006 0.000 0.955 56 G N 1.019 109.804 108.800 -0.025 0.000 2.153 56 G HA2 -0.268 3.692 3.960 0.001 0.000 0.252 56 G HA3 -0.268 3.692 3.960 0.001 0.000 0.252 56 G C 0.080 174.944 174.900 -0.060 0.000 0.994 56 G CA -0.052 45.023 45.100 -0.041 0.000 0.698 56 G HN 0.589 nan 8.290 nan 0.000 0.521 57 R N -0.848 119.620 120.500 -0.053 0.000 2.771 57 R HA 0.572 4.913 4.340 0.001 0.000 0.274 57 R C -0.184 176.081 176.300 -0.059 0.000 0.987 57 R CA -0.939 55.120 56.100 -0.070 0.000 0.908 57 R CB 1.436 31.689 30.300 -0.078 0.000 1.213 57 R HN 0.122 nan 8.270 nan 0.000 0.468 58 K N 1.935 122.292 120.400 -0.073 0.000 2.310 58 K HA 0.164 4.484 4.320 0.001 0.000 0.290 58 K C -0.750 175.792 176.600 -0.097 0.000 1.077 58 K CA -0.114 56.127 56.287 -0.078 0.000 0.922 58 K CB 0.411 32.865 32.500 -0.076 0.000 1.057 58 K HN 0.491 nan 8.250 nan 0.000 0.479 59 N N 5.681 124.312 118.700 -0.115 0.000 2.408 59 N HA 0.183 4.924 4.740 0.001 0.000 0.257 59 N C -0.710 174.644 175.510 -0.260 0.000 1.064 59 N CA -0.148 52.807 53.050 -0.159 0.000 0.952 59 N CB 0.933 39.339 38.487 -0.135 0.000 1.093 59 N HN 0.425 nan 8.380 nan 0.000 0.490 60 I N 3.603 124.022 120.570 -0.251 0.000 2.389 60 I HA 0.313 4.484 4.170 0.001 0.000 0.288 60 I C -0.549 175.371 176.117 -0.328 0.000 0.999 60 I CA -0.824 60.314 61.300 -0.269 0.000 1.129 60 I CB 1.376 39.281 38.000 -0.158 0.000 1.288 60 I HN 0.203 nan 8.210 nan 0.000 0.444 61 I N 7.253 127.539 120.570 -0.474 0.000 2.328 61 I HA 0.324 4.495 4.170 0.001 0.000 0.287 61 I C -0.221 175.808 176.117 -0.146 0.000 1.012 61 I CA -0.924 60.104 61.300 -0.453 0.000 1.195 61 I CB 1.159 38.568 38.000 -0.985 0.000 1.350 61 I HN 0.491 nan 8.210 nan 0.000 0.464 62 L N 5.971 127.167 121.223 -0.046 0.000 2.255 62 L HA 0.615 4.955 4.340 0.001 0.000 0.289 62 L C -0.047 176.873 176.870 0.084 0.000 1.046 62 L CA 0.238 55.110 54.840 0.053 0.000 0.816 62 L CB 0.868 42.986 42.059 0.099 0.000 1.197 62 L HN 0.792 nan 8.230 nan 0.000 0.427 63 S N 1.592 117.361 115.700 0.115 0.000 2.615 63 S HA 0.210 4.680 4.470 0.001 0.000 0.269 63 S C 0.419 175.072 174.600 0.088 0.000 1.161 63 S CA 0.119 58.389 58.200 0.116 0.000 0.817 63 S CB 1.780 65.089 63.200 0.181 0.000 1.131 63 S HN 0.693 nan 8.310 nan 0.000 0.467 64 S N 1.010 116.747 115.700 0.063 0.000 2.377 64 S HA 0.118 4.589 4.470 0.001 0.000 0.223 64 S C 0.610 175.216 174.600 0.010 0.000 1.030 64 S CA 0.739 58.959 58.200 0.034 0.000 0.970 64 S CB -0.355 62.867 63.200 0.036 0.000 0.830 64 S HN 0.659 nan 8.310 nan 0.000 0.473 65 Q N 0.970 120.772 119.800 0.003 0.000 2.239 65 Q HA 0.674 5.014 4.340 0.001 0.000 0.193 65 Q C -2.093 173.845 176.000 -0.103 0.000 1.004 65 Q CA -1.519 54.254 55.803 -0.051 0.000 1.040 65 Q CB -0.116 28.595 28.738 -0.045 0.000 1.149 65 Q HN 0.286 nan 8.270 nan 0.000 0.535 66 P HA 0.418 nan 4.420 nan 0.000 0.319 66 P C -0.110 176.636 177.300 -0.922 0.000 1.486 66 P CA -0.314 62.538 63.100 -0.415 0.000 1.201 66 P CB 1.428 nan 31.700 nan 0.000 1.579 67 G N 1.155 109.187 108.800 -1.281 0.000 2.451 67 G HA2 0.269 4.230 3.960 0.001 0.000 0.287 67 G HA3 0.269 4.230 3.960 0.001 0.000 0.287 67 G C 1.120 175.357 174.900 -1.105 0.000 0.617 67 G CA 1.293 45.167 45.100 -2.043 0.000 2.108 67 G HN 0.929 nan 8.290 nan 0.000 0.531 68 T N 0.609 114.614 114.554 -0.914 0.000 2.607 68 T HA -0.143 4.208 4.350 0.001 0.000 0.267 68 T C 1.162 175.864 174.700 0.003 0.000 1.049 68 T CA 1.535 63.493 62.100 -0.237 0.000 1.162 68 T CB -0.067 68.777 68.868 -0.040 0.000 0.863 68 T HN 0.412 nan 8.240 nan 0.000 0.424 69 D N 0.585 121.162 120.400 0.295 0.000 2.168 69 D HA 0.176 4.817 4.640 0.001 0.000 0.246 69 D C 0.340 176.868 176.300 0.380 0.000 1.050 69 D CA -0.411 53.809 54.000 0.366 0.000 0.857 69 D CB 1.268 42.340 40.800 0.454 0.000 1.169 69 D HN 0.460 nan 8.370 nan 0.000 0.453 70 D N 2.835 123.353 120.400 0.196 0.000 2.317 70 D HA -0.120 4.521 4.640 0.001 0.000 0.211 70 D C 1.021 177.374 176.300 0.088 0.000 0.966 70 D CA 0.324 54.403 54.000 0.132 0.000 0.876 70 D CB 0.092 40.940 40.800 0.080 0.000 0.927 70 D HN 0.302 nan 8.370 nan 0.000 0.519 71 R N 0.445 120.997 120.500 0.086 0.000 2.313 71 R HA 0.151 4.492 4.340 0.001 0.000 0.199 71 R C 0.386 176.653 176.300 -0.055 0.000 0.958 71 R CA 0.025 56.144 56.100 0.032 0.000 1.047 71 R CB 0.501 30.848 30.300 0.079 0.000 0.955 71 R HN 0.210 nan 8.270 nan 0.000 0.481 72 V N -4.093 115.726 119.914 -0.159 0.000 3.078 72 V HA 0.494 4.615 4.120 0.001 0.000 0.311 72 V C -0.286 175.555 176.094 -0.422 0.000 1.138 72 V CA -1.082 60.987 62.300 -0.385 0.000 1.007 72 V CB 2.193 33.536 31.823 -0.801 0.000 1.045 72 V HN -0.175 nan 8.190 nan 0.000 0.432 73 T N 2.111 116.417 114.554 -0.414 0.000 2.743 73 T HA 0.409 4.759 4.350 0.001 0.000 0.293 73 T C -0.848 173.562 174.700 -0.482 0.000 0.945 73 T CA 0.328 62.258 62.100 -0.283 0.000 1.030 73 T CB 0.317 69.089 68.868 -0.159 0.000 0.912 73 T HN 0.692 nan 8.240 nan 0.000 0.483 74 W N 4.229 125.446 121.300 -0.139 0.000 2.416 74 W HA 0.490 5.151 4.660 0.001 0.000 0.318 74 W C 0.263 176.732 176.519 -0.084 0.000 1.150 74 W CA -0.810 56.456 57.345 -0.131 0.000 1.392 74 W CB 0.297 29.679 29.460 -0.129 0.000 1.311 74 W HN 0.512 nan 8.180 nan 0.000 0.436 75 V N 0.407 120.389 119.914 0.114 0.000 2.815 75 V HA 0.889 5.010 4.120 0.001 0.000 0.314 75 V C 0.213 176.364 176.094 0.096 0.000 1.064 75 V CA -0.661 61.687 62.300 0.080 0.000 0.952 75 V CB 1.410 33.260 31.823 0.045 0.000 1.020 75 V HN 0.475 nan 8.190 nan 0.000 0.439 76 K N 1.181 121.623 120.400 0.070 0.000 2.391 76 K HA 0.618 4.938 4.320 0.001 0.000 0.197 76 K C 0.871 177.498 176.600 0.045 0.000 1.087 76 K CA 0.793 57.114 56.287 0.056 0.000 1.012 76 K CB 0.012 32.535 32.500 0.039 0.000 0.925 76 K HN 1.510 nan 8.250 nan 0.000 0.547 77 S N -1.978 113.747 115.700 0.041 0.000 2.651 77 S HA 0.488 4.958 4.470 0.001 0.000 0.279 77 S C 1.042 175.659 174.600 0.029 0.000 1.148 77 S CA 0.006 58.221 58.200 0.025 0.000 0.837 77 S CB 1.423 64.628 63.200 0.008 0.000 1.138 77 S HN 0.064 nan 8.310 nan 0.000 0.478 78 V N 1.323 121.223 119.914 -0.022 0.000 2.226 78 V HA -0.271 3.850 4.120 0.001 0.000 0.254 78 V C 2.254 178.347 176.094 -0.002 0.000 1.065 78 V CA 2.761 65.004 62.300 -0.095 0.000 1.039 78 V CB -0.990 30.640 31.823 -0.322 0.000 0.653 78 V HN 0.960 nan 8.190 nan 0.000 0.450 79 D N -0.895 119.492 120.400 -0.021 0.000 2.117 79 D HA -0.153 4.487 4.640 0.001 0.000 0.197 79 D C 2.267 178.588 176.300 0.035 0.000 0.987 79 D CA 1.309 55.315 54.000 0.009 0.000 0.829 79 D CB -0.209 40.588 40.800 -0.004 0.000 0.961 79 D HN 0.558 nan 8.370 nan 0.000 0.460 80 E N -0.263 119.957 120.200 0.034 0.000 2.268 80 E HA -0.062 4.289 4.350 0.001 0.000 0.195 80 E C 1.899 178.529 176.600 0.050 0.000 0.995 80 E CA 0.684 57.106 56.400 0.037 0.000 0.836 80 E CB 0.097 29.819 29.700 0.037 0.000 0.763 80 E HN 0.209 nan 8.360 nan 0.000 0.491 81 A N 0.543 123.413 122.820 0.083 0.000 1.872 81 A HA -0.151 4.170 4.320 0.001 0.000 0.214 81 A C 2.033 179.683 177.584 0.111 0.000 1.187 81 A CA 0.946 53.045 52.037 0.104 0.000 0.614 81 A CB -0.471 18.666 19.000 0.227 0.000 0.826 81 A HN 0.168 nan 8.150 nan 0.000 0.442 82 I N 0.316 120.974 120.570 0.147 0.000 2.113 82 I HA -0.359 3.811 4.170 0.001 0.000 0.242 82 I C 2.940 179.094 176.117 0.061 0.000 1.064 82 I CA 1.715 63.090 61.300 0.124 0.000 1.320 82 I CB -0.348 37.728 38.000 0.127 0.000 1.028 82 I HN 0.333 nan 8.210 nan 0.000 0.406 83 A N 0.201 123.049 122.820 0.047 0.000 1.898 83 A HA -0.102 4.219 4.320 0.001 0.000 0.216 83 A C 2.490 180.083 177.584 0.015 0.000 1.181 83 A CA 1.654 53.706 52.037 0.026 0.000 0.620 83 A CB -1.093 17.921 19.000 0.023 0.000 0.819 83 A HN 0.436 nan 8.150 nan 0.000 0.442 84 A N -1.313 121.515 122.820 0.012 0.000 2.076 84 A HA -0.181 4.139 4.320 0.001 0.000 0.220 84 A C 2.104 179.678 177.584 -0.016 0.000 1.160 84 A CA 1.701 53.734 52.037 -0.006 0.000 0.653 84 A CB -1.091 17.899 19.000 -0.017 0.000 0.801 84 A HN 0.601 nan 8.150 nan 0.000 0.455 85 C N -2.085 117.209 119.300 -0.009 0.000 2.495 85 C HA 0.467 4.927 4.460 0.001 0.000 0.275 85 C C 1.736 176.717 174.990 -0.015 0.000 1.392 85 C CA 0.373 59.381 59.018 -0.018 0.000 1.766 85 C CB -1.456 26.279 27.740 -0.009 0.000 1.933 85 C HN 1.136 nan 8.230 nan 0.000 0.519 86 G N 0.397 109.194 108.800 -0.004 0.000 2.660 86 G HA2 -0.170 3.791 3.960 0.001 0.000 0.215 86 G HA3 -0.170 3.791 3.960 0.001 0.000 0.215 86 G C -1.091 173.808 174.900 -0.002 0.000 1.345 86 G CA -0.045 45.051 45.100 -0.006 0.000 0.877 86 G HN 0.386 nan 8.290 nan 0.000 0.549 87 D N 0.113 120.511 120.400 -0.005 0.000 2.464 87 D HA 0.531 5.171 4.640 0.001 0.000 0.243 87 D C 0.335 176.630 176.300 -0.008 0.000 1.104 87 D CA 0.296 54.295 54.000 -0.002 0.000 0.883 87 D CB 1.072 41.871 40.800 -0.001 0.000 1.050 87 D HN 1.008 nan 8.370 nan 0.000 0.524 88 V N 1.756 121.665 119.914 -0.008 0.000 3.001 88 V HA 0.674 4.795 4.120 0.001 0.000 0.314 88 V C -1.935 174.154 176.094 -0.008 0.000 1.099 88 V CA -1.514 60.777 62.300 -0.015 0.000 0.989 88 V CB 1.555 33.362 31.823 -0.027 0.000 1.040 88 V HN 0.208 nan 8.190 nan 0.000 0.434 89 P HA 0.229 nan 4.420 nan 0.000 0.235 89 P C 0.001 177.301 177.300 -0.000 0.000 1.177 89 P CA 0.732 63.829 63.100 -0.005 0.000 0.785 89 P CB 0.426 32.119 31.700 -0.011 0.000 0.885 90 E N -0.061 120.131 120.200 -0.014 0.000 2.307 90 E HA 0.374 4.724 4.350 0.001 0.000 0.280 90 E C -1.289 175.288 176.600 -0.039 0.000 0.900 90 E CA -0.546 55.849 56.400 -0.009 0.000 0.790 90 E CB 1.345 31.037 29.700 -0.013 0.000 1.261 90 E HN -0.120 nan 8.360 nan 0.000 0.405 91 I N 4.499 125.054 120.570 -0.026 0.000 2.321 91 I HA 0.315 4.485 4.170 0.001 0.000 0.291 91 I C -0.243 175.826 176.117 -0.080 0.000 0.998 91 I CA -0.724 60.544 61.300 -0.053 0.000 1.227 91 I CB 1.082 39.062 38.000 -0.032 0.000 1.368 91 I HN 0.387 nan 8.210 nan 0.000 0.466 92 M N 6.733 126.252 119.600 -0.134 0.000 2.129 92 M HA 0.371 4.852 4.480 0.001 0.000 0.348 92 M C -0.590 175.624 176.300 -0.144 0.000 1.116 92 M CA -0.740 54.471 55.300 -0.148 0.000 1.022 92 M CB 1.515 33.969 32.600 -0.243 0.000 1.599 92 M HN 0.168 nan 8.290 nan 0.000 0.449 93 V N 5.925 125.778 119.914 -0.102 0.000 2.350 93 V HA 0.322 4.443 4.120 0.001 0.000 0.276 93 V C 1.056 177.204 176.094 0.089 0.000 1.028 93 V CA -0.310 61.905 62.300 -0.142 0.000 0.860 93 V CB 1.087 32.742 31.823 -0.280 0.000 0.990 93 V HN 0.873 nan 8.190 nan 0.000 0.453 94 I N 2.115 122.714 120.570 0.048 0.000 3.976 94 I HA 0.769 4.939 4.170 0.001 0.000 0.337 94 I C 0.755 176.941 176.117 0.115 0.000 1.359 94 I CA 0.293 61.727 61.300 0.222 0.000 1.098 94 I CB 0.137 38.310 38.000 0.289 0.000 1.027 94 I HN 0.736 nan 8.210 nan 0.000 0.394 95 G N 0.455 109.076 108.800 -0.298 0.000 2.373 95 G HA2 0.169 4.129 3.960 0.001 0.000 0.634 95 G HA3 0.169 4.129 3.960 0.001 0.000 0.634 95 G C -0.191 174.471 174.900 -0.398 0.000 1.267 95 G CA -0.598 44.029 45.100 -0.789 0.000 1.008 95 G HN 0.567 nan 8.290 nan 0.000 0.497 96 G N -1.067 107.548 108.800 -0.308 0.000 2.510 96 G HA2 0.607 4.568 3.960 0.001 0.000 0.280 96 G HA3 0.607 4.568 3.960 0.001 0.000 0.280 96 G C 1.626 176.362 174.900 -0.273 0.000 1.386 96 G CA 0.937 45.900 45.100 -0.229 0.000 1.047 96 G HN 1.992 nan 8.290 nan 0.000 0.527 97 G N -0.047 108.761 108.800 0.013 0.000 2.808 97 G HA2 -0.330 3.631 3.960 0.001 0.000 0.225 97 G HA3 -0.330 3.631 3.960 0.001 0.000 0.225 97 G C 1.844 176.796 174.900 0.086 0.000 1.210 97 G CA 1.282 46.462 45.100 0.132 0.000 0.777 97 G HN 0.518 nan 8.290 nan 0.000 0.640 98 R N -0.199 120.332 120.500 0.051 0.000 2.091 98 R HA -0.071 4.270 4.340 0.001 0.000 0.238 98 R C 2.775 179.117 176.300 0.071 0.000 1.136 98 R CA 1.426 57.561 56.100 0.058 0.000 0.959 98 R CB -0.906 29.430 30.300 0.060 0.000 0.856 98 R HN 0.396 nan 8.270 nan 0.000 0.437 99 V N 0.306 120.242 119.914 0.036 0.000 2.295 99 V HA -0.257 3.864 4.120 0.001 0.000 0.246 99 V C 2.050 178.255 176.094 0.185 0.000 1.049 99 V CA 1.667 64.025 62.300 0.096 0.000 1.024 99 V CB -0.702 31.113 31.823 -0.014 0.000 0.648 99 V HN 0.181 nan 8.190 nan 0.000 0.447 100 Y N 0.944 121.326 120.300 0.136 0.000 2.165 100 Y HA -0.224 4.326 4.550 0.001 0.000 0.286 100 Y C 2.538 178.450 175.900 0.019 0.000 1.155 100 Y CA 1.430 59.568 58.100 0.064 0.000 1.164 100 Y CB -0.810 37.586 38.460 -0.106 0.000 0.978 100 Y HN 0.375 nan 8.280 nan 0.000 0.513 101 E N -0.257 120.032 120.200 0.148 0.000 2.077 101 E HA -0.237 4.114 4.350 0.001 0.000 0.193 101 E C 2.128 178.773 176.600 0.075 0.000 0.989 101 E CA 1.416 57.857 56.400 0.067 0.000 0.800 101 E CB -0.211 29.517 29.700 0.047 0.000 0.746 101 E HN 0.598 nan 8.360 nan 0.000 0.452 102 Q N -0.670 119.176 119.800 0.076 0.000 2.167 102 Q HA -0.096 4.245 4.340 0.001 0.000 0.202 102 Q C 1.560 177.514 176.000 -0.077 0.000 0.970 102 Q CA 0.996 56.778 55.803 -0.034 0.000 0.855 102 Q CB 0.061 28.736 28.738 -0.105 0.000 0.911 102 Q HN 0.286 nan 8.270 nan 0.000 0.438 103 F N -0.211 119.793 119.950 0.090 0.000 2.714 103 F HA 0.043 4.571 4.527 0.001 0.000 0.294 103 F C 1.879 177.757 175.800 0.130 0.000 1.120 103 F CA 0.019 58.085 58.000 0.111 0.000 1.398 103 F CB 0.115 39.192 39.000 0.128 0.000 1.120 103 F HN 0.030 nan 8.300 nan 0.000 0.589 104 L N 1.714 123.106 121.223 0.281 0.000 2.013 104 L HA -0.155 4.186 4.340 0.001 0.000 0.212 104 L C -0.541 176.476 176.870 0.247 0.000 1.073 104 L CA 2.016 57.007 54.840 0.252 0.000 0.753 104 L CB -1.515 40.644 42.059 0.167 0.000 0.890 104 L HN 0.040 nan 8.230 nan 0.000 0.432 105 P HA -0.130 nan 4.420 nan 0.000 0.225 105 P C 1.076 178.453 177.300 0.128 0.000 1.148 105 P CA 1.296 64.482 63.100 0.143 0.000 0.779 105 P CB -0.021 31.728 31.700 0.082 0.000 0.780 106 K N -0.737 119.750 120.400 0.145 0.000 2.361 106 K HA 0.202 4.522 4.320 0.001 0.000 0.196 106 K C 0.958 177.672 176.600 0.190 0.000 1.039 106 K CA -0.008 56.365 56.287 0.143 0.000 1.001 106 K CB 0.020 32.606 32.500 0.144 0.000 0.795 106 K HN 0.040 nan 8.250 nan 0.000 0.495 107 A N 1.417 124.394 122.820 0.262 0.000 2.363 107 A HA 0.044 4.365 4.320 0.001 0.000 0.270 107 A C 0.749 178.524 177.584 0.318 0.000 1.121 107 A CA -0.258 51.966 52.037 0.312 0.000 0.800 107 A CB 0.757 19.996 19.000 0.397 0.000 1.052 107 A HN 0.289 nan 8.150 nan 0.000 0.493 108 Q N 1.264 121.222 119.800 0.264 0.000 2.392 108 Q HA 0.178 4.518 4.340 0.001 0.000 0.219 108 Q C 0.129 176.341 176.000 0.353 0.000 0.895 108 Q CA 0.660 56.592 55.803 0.215 0.000 0.929 108 Q CB 0.215 29.015 28.738 0.104 0.000 1.077 108 Q HN 0.623 nan 8.270 nan 0.000 0.532 109 K N 0.600 121.207 120.400 0.346 0.000 2.508 109 K HA 0.460 4.780 4.320 0.001 0.000 0.260 109 K C -1.658 175.006 176.600 0.105 0.000 0.949 109 K CA -0.685 55.734 56.287 0.221 0.000 0.834 109 K CB 2.002 34.517 32.500 0.025 0.000 1.365 109 K HN 0.106 nan 8.250 nan 0.000 0.437 110 L N 3.314 124.494 121.223 -0.071 0.000 2.343 110 L HA 0.438 4.779 4.340 0.001 0.000 0.278 110 L C -1.179 175.598 176.870 -0.155 0.000 0.996 110 L CA -1.000 53.726 54.840 -0.190 0.000 0.831 110 L CB 0.858 42.586 42.059 -0.553 0.000 1.232 110 L HN 0.504 nan 8.230 nan 0.000 0.413 111 Y N 4.432 124.712 120.300 -0.035 0.000 2.504 111 Y HA 0.540 5.091 4.550 0.001 0.000 0.339 111 Y C -0.098 175.868 175.900 0.111 0.000 0.974 111 Y CA -0.447 57.735 58.100 0.137 0.000 1.232 111 Y CB 0.793 39.311 38.460 0.097 0.000 1.108 111 Y HN 0.373 nan 8.280 nan 0.000 0.509 112 L N 3.041 124.355 121.223 0.153 0.000 2.346 112 L HA 0.621 4.961 4.340 0.001 0.000 0.276 112 L C -0.270 176.543 176.870 -0.096 0.000 1.006 112 L CA -0.783 53.962 54.840 -0.158 0.000 0.817 112 L CB 2.191 43.954 42.059 -0.493 0.000 1.272 112 L HN 0.399 nan 8.230 nan 0.000 0.421 113 T N 1.049 115.493 114.554 -0.183 0.000 2.770 113 T HA 0.352 4.702 4.350 0.001 0.000 0.297 113 T C -0.415 174.073 174.700 -0.354 0.000 0.997 113 T CA -0.500 61.498 62.100 -0.170 0.000 0.949 113 T CB 0.097 68.939 68.868 -0.043 0.000 0.941 113 T HN 0.318 nan 8.240 nan 0.000 0.457 114 H N 3.782 122.775 119.070 -0.129 0.000 2.597 114 H HA 0.407 4.964 4.556 0.001 0.000 0.303 114 H C -0.127 175.115 175.328 -0.143 0.000 1.057 114 H CA -0.356 55.626 56.048 -0.109 0.000 1.261 114 H CB 0.827 30.558 29.762 -0.052 0.000 1.397 114 H HN 0.476 nan 8.280 nan 0.000 0.461 115 I N 2.521 123.026 120.570 -0.108 0.000 2.460 115 I HA 0.040 4.210 4.170 0.001 0.000 0.298 115 I C 0.287 176.362 176.117 -0.070 0.000 0.989 115 I CA -0.715 60.470 61.300 -0.192 0.000 1.173 115 I CB 1.495 39.095 38.000 -0.666 0.000 1.338 115 I HN 0.379 nan 8.210 nan 0.000 0.456 116 D N 6.310 126.707 120.400 -0.006 0.000 2.608 116 D HA 0.406 5.047 4.640 0.001 0.000 0.224 116 D C -0.284 176.089 176.300 0.121 0.000 1.123 116 D CA 0.245 54.297 54.000 0.086 0.000 1.030 116 D CB 0.465 41.340 40.800 0.126 0.000 1.093 116 D HN 0.529 nan 8.370 nan 0.000 0.497 117 A N 1.449 124.298 122.820 0.049 0.000 2.422 117 A HA 0.441 4.762 4.320 0.001 0.000 0.302 117 A C -0.319 177.331 177.584 0.110 0.000 1.041 117 A CA -0.839 51.236 52.037 0.063 0.000 0.708 117 A CB 1.725 20.643 19.000 -0.137 0.000 1.257 117 A HN 0.121 nan 8.150 nan 0.000 0.414 118 E N 1.590 121.863 120.200 0.122 0.000 2.081 118 E HA 0.479 4.830 4.350 0.001 0.000 0.276 118 E C -1.014 175.641 176.600 0.092 0.000 0.950 118 E CA -0.405 56.056 56.400 0.101 0.000 0.776 118 E CB 1.711 31.465 29.700 0.090 0.000 1.094 118 E HN 0.349 nan 8.360 nan 0.000 0.402 119 V N 2.877 122.839 119.914 0.080 0.000 2.769 119 V HA 0.175 4.296 4.120 0.001 0.000 0.312 119 V C -0.211 175.901 176.094 0.029 0.000 1.061 119 V CA -1.056 61.270 62.300 0.042 0.000 0.931 119 V CB 2.123 33.964 31.823 0.029 0.000 1.010 119 V HN 0.605 nan 8.190 nan 0.000 0.433 120 E N 2.207 122.412 120.200 0.008 0.000 2.229 120 E HA 0.637 4.988 4.350 0.001 0.000 0.283 120 E C 0.135 176.729 176.600 -0.010 0.000 1.030 120 E CA -0.252 56.155 56.400 0.012 0.000 0.836 120 E CB 1.512 31.218 29.700 0.011 0.000 1.068 120 E HN 0.893 nan 8.360 nan 0.000 0.401 121 G N 1.703 110.497 108.800 -0.010 0.000 2.698 121 G HA2 0.132 4.093 3.960 0.001 0.000 0.293 121 G HA3 0.132 4.093 3.960 0.001 0.000 0.293 121 G C -0.451 174.420 174.900 -0.048 0.000 1.437 121 G CA -0.544 44.521 45.100 -0.058 0.000 0.852 121 G HN 0.414 nan 8.290 nan 0.000 0.499 122 D N -0.123 120.247 120.400 -0.050 0.000 2.240 122 D HA 0.032 4.673 4.640 0.001 0.000 0.206 122 D C 0.965 177.265 176.300 -0.000 0.000 0.963 122 D CA 1.160 55.170 54.000 0.016 0.000 0.863 122 D CB 0.330 41.142 40.800 0.020 0.000 0.973 122 D HN 0.342 nan 8.370 nan 0.000 0.501 123 T N 1.496 115.979 114.554 -0.118 0.000 2.856 123 T HA 0.272 4.623 4.350 0.001 0.000 0.292 123 T C 0.070 174.576 174.700 -0.323 0.000 0.980 123 T CA -0.182 61.858 62.100 -0.101 0.000 1.091 123 T CB 1.395 70.252 68.868 -0.017 0.000 0.936 123 T HN 0.059 nan 8.240 nan 0.000 0.503 124 H N 0.662 119.807 119.070 0.124 0.000 2.821 124 H HA 0.288 4.844 4.556 0.001 0.000 0.373 124 H C -0.584 174.877 175.328 0.222 0.000 1.165 124 H CA -0.907 55.245 56.048 0.175 0.000 1.154 124 H CB 1.511 31.360 29.762 0.145 0.000 1.765 124 H HN 0.537 nan 8.280 nan 0.000 0.549 125 F N 4.400 124.479 119.950 0.214 0.000 2.623 125 F HA 0.028 4.556 4.527 0.001 0.000 0.383 125 F C -1.747 174.167 175.800 0.191 0.000 1.077 125 F CA -1.074 57.018 58.000 0.153 0.000 1.268 125 F CB 0.352 39.390 39.000 0.063 0.000 1.053 125 F HN 0.299 nan 8.300 nan 0.000 0.571 126 P HA -0.147 nan 4.420 nan 0.000 0.268 126 P C -0.604 176.726 177.300 0.050 0.000 1.189 126 P CA 0.197 63.177 63.100 -0.201 0.000 0.771 126 P CB 0.434 31.980 31.700 -0.257 0.000 0.822 127 D N 1.225 121.690 120.400 0.108 0.000 2.351 127 D HA 0.118 4.759 4.640 0.001 0.000 0.251 127 D C -0.760 175.657 176.300 0.194 0.000 1.137 127 D CA 0.214 54.280 54.000 0.110 0.000 0.879 127 D CB 0.246 41.072 40.800 0.044 0.000 1.181 127 D HN 0.302 nan 8.370 nan 0.000 0.448 128 Y N -0.998 119.387 120.300 0.141 0.000 2.457 128 Y HA 0.353 4.904 4.550 0.001 0.000 0.343 128 Y C -0.788 175.225 175.900 0.188 0.000 0.994 128 Y CA -1.179 57.037 58.100 0.194 0.000 1.031 128 Y CB 0.841 39.358 38.460 0.095 0.000 1.246 128 Y HN 0.006 nan 8.280 nan 0.000 0.449 129 E N 5.262 125.615 120.200 0.255 0.000 1.941 129 E HA 0.206 4.557 4.350 0.001 0.000 0.275 129 E C -1.999 174.789 176.600 0.314 0.000 1.113 129 E CA -1.937 54.554 56.400 0.152 0.000 0.878 129 E CB 0.889 30.680 29.700 0.152 0.000 1.070 129 E HN 0.686 nan 8.360 nan 0.000 0.399 130 P HA -0.112 nan 4.420 nan 0.000 0.234 130 P C 0.704 178.197 177.300 0.322 0.000 1.162 130 P CA 1.387 64.714 63.100 0.378 0.000 0.759 130 P CB -0.172 31.694 31.700 0.275 0.000 0.813 131 D N -0.428 120.109 120.400 0.229 0.000 2.347 131 D HA -0.077 4.564 4.640 0.001 0.000 0.213 131 D C 1.211 177.582 176.300 0.118 0.000 0.985 131 D CA 0.364 54.452 54.000 0.147 0.000 0.879 131 D CB -0.491 40.364 40.800 0.092 0.000 0.919 131 D HN 0.034 nan 8.370 nan 0.000 0.526 132 D N -1.766 118.718 120.400 0.139 0.000 2.424 132 D HA 0.243 4.883 4.640 0.001 0.000 0.220 132 D C -1.215 174.897 176.300 -0.314 0.000 1.150 132 D CA -0.144 53.814 54.000 -0.070 0.000 0.831 132 D CB 0.114 40.896 40.800 -0.030 0.000 0.981 132 D HN 0.601 nan 8.370 nan 0.000 0.500 133 W N 0.696 122.058 121.300 0.103 0.000 3.624 133 W HA 0.233 4.894 4.660 0.001 0.000 0.312 133 W C -0.398 176.173 176.519 0.088 0.000 1.203 133 W CA -0.906 56.499 57.345 0.101 0.000 1.225 133 W CB 0.957 30.512 29.460 0.157 0.000 1.321 133 W HN -0.306 nan 8.180 nan 0.000 0.506 134 E N 1.824 122.181 120.200 0.262 0.000 2.130 134 E HA 0.411 4.761 4.350 0.001 0.000 0.284 134 E C -0.339 176.372 176.600 0.184 0.000 1.018 134 E CA -0.167 56.342 56.400 0.182 0.000 0.817 134 E CB 0.801 30.572 29.700 0.118 0.000 1.078 134 E HN 0.266 nan 8.360 nan 0.000 0.396 135 S N 3.246 119.039 115.700 0.154 0.000 2.481 135 S HA 0.024 4.494 4.470 0.001 0.000 0.282 135 S C 0.747 175.422 174.600 0.125 0.000 1.243 135 S CA -0.578 57.704 58.200 0.137 0.000 1.078 135 S CB 1.368 64.630 63.200 0.104 0.000 0.916 135 S HN 0.482 nan 8.310 nan 0.000 0.495 136 V N 3.157 123.160 119.914 0.149 0.000 3.263 136 V HA 0.352 4.472 4.120 0.001 0.000 0.248 136 V C -0.184 176.056 176.094 0.245 0.000 1.145 136 V CA 0.697 63.092 62.300 0.159 0.000 1.107 136 V CB -0.040 31.862 31.823 0.131 0.000 0.797 136 V HN 0.800 nan 8.190 nan 0.000 0.467 137 F N -0.562 119.439 119.950 0.084 0.000 2.628 137 F HA 0.685 5.213 4.527 0.001 0.000 0.309 137 F C -0.766 175.104 175.800 0.117 0.000 1.108 137 F CA -0.365 57.701 58.000 0.110 0.000 0.971 137 F CB 1.967 41.055 39.000 0.147 0.000 1.279 137 F HN -0.270 nan 8.300 nan 0.000 0.441 138 S N 4.552 119.900 115.700 -0.587 0.000 2.649 138 S HA 0.468 4.938 4.470 0.001 0.000 0.274 138 S C -1.913 172.366 174.600 -0.536 0.000 1.176 138 S CA -0.389 57.587 58.200 -0.373 0.000 0.988 138 S CB 1.111 64.219 63.200 -0.153 0.000 1.071 138 S HN 0.860 nan 8.310 nan 0.000 0.478 139 E N 4.189 124.168 120.200 -0.368 0.000 2.291 139 E HA 0.388 4.739 4.350 0.001 0.000 0.276 139 E C -1.773 174.711 176.600 -0.193 0.000 0.896 139 E CA -0.584 55.663 56.400 -0.255 0.000 0.774 139 E CB 1.139 30.742 29.700 -0.163 0.000 1.227 139 E HN 0.515 nan 8.360 nan 0.000 0.413 140 F N 4.253 123.951 119.950 -0.420 0.000 2.399 140 F HA 0.488 5.015 4.527 0.001 0.000 0.328 140 F C -0.650 174.669 175.800 -0.801 0.000 1.084 140 F CA -0.108 57.606 58.000 -0.477 0.000 1.053 140 F CB 0.954 39.747 39.000 -0.345 0.000 1.209 140 F HN 0.459 nan 8.300 nan 0.000 0.502 141 H N 3.099 121.166 119.070 -1.672 0.000 2.806 141 H HA 0.217 4.774 4.556 0.001 0.000 0.367 141 H C -1.146 173.286 175.328 -1.493 0.000 1.136 141 H CA -0.939 54.282 56.048 -1.378 0.000 1.178 141 H CB 1.934 30.789 29.762 -1.512 0.000 1.718 141 H HN 0.545 nan 8.280 nan 0.000 0.540 142 D N 0.923 120.934 120.400 -0.648 0.000 2.339 142 D HA 0.271 4.912 4.640 0.001 0.000 0.245 142 D C 0.323 176.507 176.300 -0.194 0.000 1.115 142 D CA -0.254 53.553 54.000 -0.320 0.000 0.917 142 D CB 1.617 42.374 40.800 -0.072 0.000 1.192 142 D HN 0.589 nan 8.370 nan 0.000 0.428 143 A N 1.820 124.586 122.820 -0.091 0.000 2.448 143 A HA 0.294 4.615 4.320 0.001 0.000 0.239 143 A C 0.210 177.804 177.584 0.016 0.000 1.080 143 A CA 0.100 52.141 52.037 0.007 0.000 0.779 143 A CB 0.335 19.324 19.000 -0.018 0.000 1.026 143 A HN 0.693 nan 8.150 nan 0.000 0.499 144 D N -1.460 118.959 120.400 0.032 0.000 2.895 144 D HA 0.513 5.154 4.640 0.001 0.000 0.320 144 D C 0.641 176.954 176.300 0.022 0.000 1.249 144 D CA 0.119 54.136 54.000 0.028 0.000 0.997 144 D CB 0.538 41.364 40.800 0.045 0.000 1.430 144 D HN 0.533 nan 8.370 nan 0.000 0.558 145 A N -0.867 121.965 122.820 0.020 0.000 2.024 145 A HA -0.159 4.162 4.320 0.001 0.000 0.220 145 A C 1.912 179.507 177.584 0.018 0.000 1.164 145 A CA 1.953 54.000 52.037 0.016 0.000 0.643 145 A CB -0.681 18.328 19.000 0.015 0.000 0.806 145 A HN 0.468 nan 8.150 nan 0.000 0.451 146 Q N -0.800 119.014 119.800 0.024 0.000 2.392 146 Q HA 0.186 4.526 4.340 0.001 0.000 0.219 146 Q C -0.392 175.621 176.000 0.021 0.000 0.895 146 Q CA 0.153 55.969 55.803 0.022 0.000 0.929 146 Q CB 0.556 29.308 28.738 0.023 0.000 1.077 146 Q HN 0.524 nan 8.270 nan 0.000 0.532 147 N N -0.221 118.497 118.700 0.030 0.000 2.443 147 N HA 0.073 4.814 4.740 0.001 0.000 0.269 147 N C 0.138 175.674 175.510 0.043 0.000 0.985 147 N CA 0.123 53.191 53.050 0.030 0.000 0.921 147 N CB 1.884 40.409 38.487 0.064 0.000 1.195 147 N HN 0.111 nan 8.380 nan 0.000 0.492 148 S N 1.611 117.345 115.700 0.056 0.000 2.400 148 S HA -0.113 4.358 4.470 0.001 0.000 0.232 148 S C 0.317 174.786 174.600 -0.218 0.000 1.025 148 S CA 1.090 59.281 58.200 -0.016 0.000 0.993 148 S CB -0.153 63.112 63.200 0.108 0.000 0.808 148 S HN 0.640 nan 8.310 nan 0.000 0.478 149 H N -0.334 118.758 119.070 0.036 0.000 2.985 149 H HA 0.632 5.188 4.556 0.001 0.000 0.360 149 H C -0.521 174.829 175.328 0.036 0.000 1.221 149 H CA -0.653 55.412 56.048 0.028 0.000 1.121 149 H CB 1.294 31.057 29.762 0.001 0.000 1.854 149 H HN 0.040 nan 8.280 nan 0.000 0.551 150 S N 0.900 116.647 115.700 0.079 0.000 2.573 150 S HA 0.286 4.757 4.470 0.001 0.000 0.277 150 S C -0.948 173.580 174.600 -0.119 0.000 1.346 150 S CA -0.050 58.061 58.200 -0.148 0.000 1.034 150 S CB -0.138 63.011 63.200 -0.085 0.000 0.879 150 S HN 0.559 nan 8.310 nan 0.000 0.528 151 Y N -1.802 118.205 120.300 -0.488 0.000 2.558 151 Y HA 0.597 5.148 4.550 0.001 0.000 0.333 151 Y C -1.103 174.427 175.900 -0.617 0.000 1.125 151 Y CA -1.362 56.427 58.100 -0.519 0.000 1.039 151 Y CB 0.386 38.502 38.460 -0.573 0.000 1.331 151 Y HN 0.589 nan 8.280 nan 0.000 0.456 152 C N 5.409 124.484 119.300 -0.376 0.000 2.293 152 C HA 0.687 5.147 4.460 0.001 0.000 0.323 152 C C -0.870 173.961 174.990 -0.265 0.000 1.240 152 C CA -0.890 57.983 59.018 -0.243 0.000 1.497 152 C CB -1.616 26.165 27.740 0.068 0.000 2.171 152 C HN 0.638 nan 8.230 nan 0.000 0.465 153 F N 4.699 124.574 119.950 -0.126 0.000 2.456 153 F HA 0.475 5.002 4.527 0.001 0.000 0.358 153 F C 0.790 176.564 175.800 -0.044 0.000 1.095 153 F CA 0.187 58.003 58.000 -0.306 0.000 1.216 153 F CB 0.484 39.018 39.000 -0.776 0.000 1.125 153 F HN 0.360 nan 8.300 nan 0.000 0.549 154 K N 4.244 124.823 120.400 0.298 0.000 2.501 154 K HA 0.618 4.938 4.320 0.001 0.000 0.252 154 K C -1.339 175.475 176.600 0.357 0.000 0.934 154 K CA -0.650 55.831 56.287 0.324 0.000 0.797 154 K CB 2.794 35.433 32.500 0.233 0.000 1.270 154 K HN 0.476 nan 8.250 nan 0.000 0.431 155 I N 3.826 124.594 120.570 0.329 0.000 2.389 155 I HA 0.327 4.498 4.170 0.001 0.000 0.288 155 I C -1.203 174.964 176.117 0.082 0.000 0.999 155 I CA -1.023 60.356 61.300 0.132 0.000 1.129 155 I CB 1.187 39.187 38.000 0.001 0.000 1.288 155 I HN 0.205 nan 8.210 nan 0.000 0.444 156 L N 6.567 127.794 121.223 0.006 0.000 2.362 156 L HA 0.487 4.828 4.340 0.001 0.000 0.275 156 L C -0.313 176.705 176.870 0.247 0.000 0.998 156 L CA -0.478 54.436 54.840 0.122 0.000 0.820 156 L CB 1.760 43.836 42.059 0.027 0.000 1.270 156 L HN 0.499 nan 8.230 nan 0.000 0.415 157 E N 2.184 122.577 120.200 0.323 0.000 2.171 157 E HA 0.395 4.746 4.350 0.001 0.000 0.271 157 E C -0.657 176.081 176.600 0.230 0.000 0.916 157 E CA -0.904 55.658 56.400 0.269 0.000 0.774 157 E CB 2.053 31.824 29.700 0.118 0.000 1.128 157 E HN 0.309 nan 8.360 nan 0.000 0.403 158 R N 2.439 122.930 120.500 -0.016 0.000 2.343 158 R HA 0.075 4.415 4.340 0.001 0.000 0.326 158 R C 0.021 176.147 176.300 -0.290 0.000 1.055 158 R CA -0.081 55.610 56.100 -0.681 0.000 0.961 158 R CB 0.184 30.002 30.300 -0.802 0.000 0.978 158 R HN 0.351 nan 8.270 nan 0.000 0.443 159 R N 0.000 120.322 120.500 -0.297 0.000 2.786 159 R HA 0.000 4.341 4.340 0.001 0.000 0.208 159 R CA 0.000 56.008 56.100 -0.152 0.000 0.921 159 R CB 0.000 30.253 30.300 -0.078 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535