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 1s59_1_F DATA FIRST_RESID 79 DATA SEQUENCE SMEDVEETYI MVKPDGIQRG LVGEIISRFE KKGFKLIGLK MFQCPKELAE DATA SEQUENCE EHYKDLSAKS FFPNLIEYIT SGPVVCMAWE GVGVVASARK LIGKTDPLQA DATA SEQUENCE EPGTIRGDLA VQTGRNIVHG SDSPENGKRE IGLWFKEGEL CKWDSALATW DATA SEQUENCE LRE 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 79 S HA 0.000 nan 4.470 nan 0.000 0.327 79 S C 0.000 174.602 174.600 0.003 0.000 1.055 79 S CA 0.000 58.201 58.200 0.002 0.000 1.107 79 S CB 0.000 63.202 63.200 0.003 0.000 0.593 80 M N 1.238 120.839 119.600 0.002 0.000 2.216 80 M HA 0.571 5.051 4.480 -0.001 0.000 0.356 80 M C -0.116 176.186 176.300 0.005 0.000 1.205 80 M CA -0.019 55.283 55.300 0.002 0.000 1.122 80 M CB -0.181 32.418 32.600 -0.002 0.000 1.571 80 M HN 0.799 nan 8.290 nan 0.000 0.464 81 E N 1.788 121.994 120.200 0.009 0.000 2.277 81 E HA 0.223 4.572 4.350 -0.001 0.000 0.274 81 E C -0.741 175.865 176.600 0.011 0.000 1.022 81 E CA -0.587 55.820 56.400 0.012 0.000 0.853 81 E CB 1.281 30.992 29.700 0.019 0.000 1.086 81 E HN 0.542 nan 8.360 nan 0.000 0.397 82 D N 1.015 121.419 120.400 0.007 0.000 2.358 82 D HA 0.070 4.710 4.640 -0.001 0.000 0.244 82 D C -0.054 176.250 176.300 0.007 0.000 1.163 82 D CA -0.210 53.792 54.000 0.003 0.000 0.945 82 D CB 1.059 41.859 40.800 -0.001 0.000 1.152 82 D HN 0.065 nan 8.370 nan 0.000 0.451 83 V N 0.909 120.824 119.914 0.001 0.000 2.763 83 V HA 0.003 4.122 4.120 -0.001 0.000 0.306 83 V C 0.633 176.726 176.094 -0.003 0.000 1.059 83 V CA 0.626 62.927 62.300 0.003 0.000 1.138 83 V CB 0.593 32.407 31.823 -0.014 0.000 0.940 83 V HN 0.486 nan 8.190 nan 0.000 0.489 84 E N 1.867 122.065 120.200 -0.004 0.000 2.359 84 E HA 0.659 5.008 4.350 -0.001 0.000 0.266 84 E C -1.376 175.203 176.600 -0.036 0.000 0.920 84 E CA -0.795 55.593 56.400 -0.019 0.000 0.788 84 E CB 2.180 31.867 29.700 -0.022 0.000 1.279 84 E HN 0.804 nan 8.360 nan 0.000 0.438 85 E N 0.219 120.399 120.200 -0.035 0.000 2.317 85 E HA 0.487 4.837 4.350 -0.001 0.000 0.270 85 E C -1.425 175.161 176.600 -0.024 0.000 0.885 85 E CA -0.703 55.675 56.400 -0.036 0.000 0.760 85 E CB 2.395 32.077 29.700 -0.029 0.000 1.227 85 E HN 0.239 nan 8.360 nan 0.000 0.434 86 T N 0.836 115.378 114.554 -0.020 0.000 2.916 86 T HA 0.368 4.718 4.350 -0.001 0.000 0.305 86 T C -2.020 172.717 174.700 0.062 0.000 1.119 86 T CA -0.626 61.472 62.100 -0.003 0.000 1.008 86 T CB 0.537 69.341 68.868 -0.108 0.000 1.129 86 T HN 0.464 nan 8.240 nan 0.000 0.480 87 Y N 5.386 125.681 120.300 -0.009 0.000 2.434 87 Y HA 0.665 5.215 4.550 -0.000 0.000 0.341 87 Y C -0.752 175.118 175.900 -0.051 0.000 0.965 87 Y CA -1.148 56.968 58.100 0.027 0.000 1.205 87 Y CB 0.139 38.661 38.460 0.103 0.000 1.121 87 Y HN 0.525 nan 8.280 nan 0.000 0.507 88 I N 8.120 128.338 120.570 -0.587 0.000 2.377 88 I HA 0.385 4.555 4.170 -0.001 0.000 0.293 88 I C -0.415 175.249 176.117 -0.755 0.000 0.987 88 I CA -0.739 60.208 61.300 -0.589 0.000 1.185 88 I CB 1.630 39.314 38.000 -0.526 0.000 1.341 88 I HN 0.636 nan 8.210 nan 0.000 0.455 89 M N 7.006 126.257 119.600 -0.582 0.000 2.326 89 M HA 0.466 4.946 4.480 -0.001 0.000 0.306 89 M C -1.621 174.588 176.300 -0.151 0.000 1.054 89 M CA -0.665 54.360 55.300 -0.458 0.000 0.922 89 M CB 1.926 34.211 32.600 -0.526 0.000 1.632 89 M HN 0.260 nan 8.290 nan 0.000 0.436 90 V N 5.791 125.648 119.914 -0.095 0.000 2.389 90 V HA 0.232 4.352 4.120 -0.001 0.000 0.264 90 V C 0.149 176.248 176.094 0.009 0.000 1.049 90 V CA -0.389 61.909 62.300 -0.003 0.000 0.932 90 V CB 0.408 32.246 31.823 0.025 0.000 1.011 90 V HN 0.845 nan 8.190 nan 0.000 0.475 91 K N 5.948 126.383 120.400 0.058 0.000 2.276 91 K HA 0.174 4.494 4.320 -0.001 0.000 0.259 91 K C -1.499 175.141 176.600 0.066 0.000 1.001 91 K CA -1.211 55.129 56.287 0.088 0.000 0.927 91 K CB 0.230 32.852 32.500 0.203 0.000 0.969 91 K HN 0.254 nan 8.250 nan 0.000 0.490 92 P HA -0.328 nan 4.420 nan 0.000 0.222 92 P C 0.571 177.901 177.300 0.050 0.000 1.159 92 P CA 1.855 64.930 63.100 -0.042 0.000 0.920 92 P CB 0.016 31.558 31.700 -0.263 0.000 0.793 93 D N -1.461 119.027 120.400 0.147 0.000 2.144 93 D HA -0.127 4.513 4.640 -0.001 0.000 0.199 93 D C 2.236 178.590 176.300 0.091 0.000 0.984 93 D CA 1.732 55.816 54.000 0.141 0.000 0.834 93 D CB -1.555 39.354 40.800 0.182 0.000 0.955 93 D HN 0.212 nan 8.370 nan 0.000 0.465 94 G N 0.822 109.674 108.800 0.087 0.000 2.442 94 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.219 94 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.219 94 G C 1.673 176.606 174.900 0.055 0.000 1.141 94 G CA 0.864 46.004 45.100 0.068 0.000 0.763 94 G HN 0.221 nan 8.290 nan 0.000 0.554 95 I N 0.404 121.003 120.570 0.048 0.000 2.193 95 I HA -0.098 4.072 4.170 -0.001 0.000 0.240 95 I C 2.837 178.975 176.117 0.036 0.000 1.084 95 I CA 0.849 62.172 61.300 0.038 0.000 1.365 95 I CB -0.564 37.453 38.000 0.028 0.000 1.064 95 I HN 0.075 nan 8.210 nan 0.000 0.410 96 Q N 0.561 120.383 119.800 0.038 0.000 2.173 96 Q HA -0.188 4.152 4.340 -0.001 0.000 0.208 96 Q C 2.008 178.029 176.000 0.035 0.000 0.989 96 Q CA 1.432 57.257 55.803 0.036 0.000 0.872 96 Q CB -0.379 28.386 28.738 0.045 0.000 0.909 96 Q HN 0.529 nan 8.270 nan 0.000 0.420 97 R N -0.442 120.082 120.500 0.040 0.000 2.356 97 R HA 0.137 4.477 4.340 -0.001 0.000 0.234 97 R C 0.579 176.898 176.300 0.032 0.000 0.929 97 R CA 0.475 56.596 56.100 0.035 0.000 1.084 97 R CB 0.207 30.529 30.300 0.038 0.000 1.105 97 R HN 0.281 nan 8.270 nan 0.000 0.515 98 G N 1.841 110.661 108.800 0.033 0.000 2.350 98 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.298 98 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.298 98 G C 0.313 175.234 174.900 0.036 0.000 1.037 98 G CA 0.046 45.165 45.100 0.032 0.000 1.074 98 G HN 0.362 nan 8.290 nan 0.000 0.511 99 L N -0.583 120.666 121.223 0.042 0.000 2.906 99 L HA 0.148 4.488 4.340 -0.001 0.000 0.255 99 L C 2.399 179.304 176.870 0.059 0.000 1.166 99 L CA -0.278 54.589 54.840 0.046 0.000 0.977 99 L CB 0.457 42.543 42.059 0.045 0.000 1.313 99 L HN 0.226 nan 8.230 nan 0.000 0.549 100 V N 0.792 120.743 119.914 0.061 0.000 2.287 100 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 100 V C 2.588 178.738 176.094 0.094 0.000 1.053 100 V CA 2.431 64.777 62.300 0.076 0.000 1.027 100 V CB -0.973 30.890 31.823 0.067 0.000 0.646 100 V HN 0.606 nan 8.190 nan 0.000 0.447 101 G N -1.030 107.816 108.800 0.077 0.000 2.433 101 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.216 101 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.216 101 G C 1.561 176.513 174.900 0.087 0.000 1.186 101 G CA 0.892 46.042 45.100 0.082 0.000 0.779 101 G HN 0.533 nan 8.290 nan 0.000 0.543 102 E N -0.011 120.228 120.200 0.063 0.000 2.110 102 E HA -0.089 4.260 4.350 -0.001 0.000 0.193 102 E C 2.545 179.178 176.600 0.053 0.000 0.988 102 E CA 0.624 57.052 56.400 0.046 0.000 0.804 102 E CB -0.144 29.571 29.700 0.025 0.000 0.745 102 E HN 0.532 nan 8.360 nan 0.000 0.458 103 I N 0.673 121.296 120.570 0.088 0.000 2.252 103 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 103 I C 2.406 178.669 176.117 0.243 0.000 1.102 103 I CA 0.809 62.189 61.300 0.133 0.000 1.385 103 I CB -0.187 37.909 38.000 0.160 0.000 1.064 103 I HN 0.166 nan 8.210 nan 0.000 0.414 104 I N 0.173 120.903 120.570 0.267 0.000 2.226 104 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 104 I C 2.648 178.961 176.117 0.326 0.000 1.100 104 I CA 1.247 62.795 61.300 0.413 0.000 1.374 104 I CB -0.267 37.944 38.000 0.352 0.000 1.057 104 I HN 0.159 nan 8.210 nan 0.000 0.413 105 S N 0.461 116.270 115.700 0.182 0.000 2.359 105 S HA -0.193 4.277 4.470 -0.001 0.000 0.224 105 S C 2.020 176.631 174.600 0.017 0.000 1.035 105 S CA 1.266 59.532 58.200 0.110 0.000 1.018 105 S CB -0.317 62.919 63.200 0.060 0.000 0.876 105 S HN 0.370 nan 8.310 nan 0.000 0.448 106 R N -0.228 120.218 120.500 -0.089 0.000 2.139 106 R HA -0.099 4.241 4.340 -0.001 0.000 0.243 106 R C 1.818 177.845 176.300 -0.454 0.000 1.145 106 R CA 1.490 57.411 56.100 -0.299 0.000 0.976 106 R CB -0.429 29.599 30.300 -0.454 0.000 0.866 106 R HN 0.403 nan 8.270 nan 0.000 0.449 107 F N 0.499 120.295 119.950 -0.256 0.000 2.335 107 F HA 0.011 4.538 4.527 -0.000 0.000 0.296 107 F C 2.243 177.909 175.800 -0.223 0.000 1.091 107 F CA 0.751 58.454 58.000 -0.496 0.000 1.399 107 F CB -0.108 38.025 39.000 -1.444 0.000 1.067 107 F HN -0.026 nan 8.300 nan 0.000 0.520 108 E N 0.201 120.513 120.200 0.187 0.000 2.072 108 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 108 E C 2.091 178.783 176.600 0.153 0.000 0.985 108 E CA 0.764 57.369 56.400 0.341 0.000 0.801 108 E CB 0.018 29.927 29.700 0.347 0.000 0.750 108 E HN 0.161 nan 8.360 nan 0.000 0.452 109 K N 1.035 121.465 120.400 0.049 0.000 2.057 109 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 109 K C 2.030 178.594 176.600 -0.061 0.000 1.050 109 K CA 0.912 57.194 56.287 -0.010 0.000 0.935 109 K CB -0.252 32.221 32.500 -0.046 0.000 0.715 109 K HN -0.091 nan 8.250 nan 0.000 0.439 110 K N -0.020 120.313 120.400 -0.112 0.000 2.103 110 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 110 K C 0.968 177.405 176.600 -0.272 0.000 1.048 110 K CA 1.903 58.074 56.287 -0.192 0.000 0.930 110 K CB -0.244 32.145 32.500 -0.184 0.000 0.716 110 K HN 0.363 nan 8.250 nan 0.000 0.444 111 G N -2.112 106.579 108.800 -0.181 0.000 2.164 111 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.154 111 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.154 111 G C -0.188 174.623 174.900 -0.149 0.000 1.014 111 G CA -0.252 44.748 45.100 -0.167 0.000 0.683 111 G HN 0.111 nan 8.290 nan 0.000 0.500 112 F N 0.717 120.783 119.950 0.193 0.000 2.380 112 F HA 0.683 5.210 4.527 -0.000 0.000 0.319 112 F C 0.814 176.876 175.800 0.438 0.000 1.113 112 F CA -0.775 57.391 58.000 0.277 0.000 1.056 112 F CB 1.119 40.299 39.000 0.300 0.000 1.289 112 F HN 0.014 nan 8.300 nan 0.000 0.515 113 K N 1.824 122.550 120.400 0.543 0.000 2.235 113 K HA 0.489 4.809 4.320 -0.001 0.000 0.266 113 K C -1.399 175.257 176.600 0.094 0.000 0.980 113 K CA -0.814 55.615 56.287 0.237 0.000 0.849 113 K CB 1.039 33.400 32.500 -0.232 0.000 1.098 113 K HN 0.548 nan 8.250 nan 0.000 0.445 114 L N 7.522 128.678 121.223 -0.111 0.000 2.315 114 L HA 0.249 4.589 4.340 -0.001 0.000 0.283 114 L C 0.239 177.031 176.870 -0.131 0.000 1.089 114 L CA 0.361 54.759 54.840 -0.736 0.000 0.833 114 L CB 0.492 42.018 42.059 -0.889 0.000 1.170 114 L HN 0.810 nan 8.230 nan 0.000 0.442 115 I N 1.542 121.955 120.570 -0.262 0.000 4.154 115 I HA 0.585 4.754 4.170 -0.001 0.000 0.334 115 I C 0.557 176.520 176.117 -0.257 0.000 1.371 115 I CA -0.113 61.132 61.300 -0.093 0.000 1.110 115 I CB 0.404 38.339 38.000 -0.110 0.000 1.085 115 I HN 0.613 nan 8.210 nan 0.000 0.398 116 G N 2.358 110.914 108.800 -0.408 0.000 2.739 116 G HA2 0.634 4.593 3.960 -0.001 0.000 0.292 116 G HA3 0.634 4.593 3.960 -0.001 0.000 0.292 116 G C -2.044 172.761 174.900 -0.160 0.000 1.444 116 G CA -0.407 44.404 45.100 -0.482 0.000 1.144 116 G HN 0.075 nan 8.290 nan 0.000 0.550 117 L N 1.696 122.996 121.223 0.127 0.000 2.549 117 L HA 0.897 5.237 4.340 -0.001 0.000 0.259 117 L C -1.181 175.804 176.870 0.192 0.000 0.934 117 L CA -0.707 54.227 54.840 0.157 0.000 0.865 117 L CB 2.135 44.199 42.059 0.008 0.000 1.352 117 L HN 0.880 nan 8.230 nan 0.000 0.410 118 K N 3.911 124.395 120.400 0.140 0.000 2.622 118 K HA 0.415 4.734 4.320 -0.001 0.000 0.263 118 K C -1.715 174.942 176.600 0.096 0.000 0.947 118 K CA -0.797 55.546 56.287 0.093 0.000 0.885 118 K CB 1.213 33.744 32.500 0.052 0.000 1.362 118 K HN 0.657 nan 8.250 nan 0.000 0.413 119 M N 3.989 123.656 119.600 0.112 0.000 2.162 119 M HA 0.426 4.906 4.480 -0.001 0.000 0.356 119 M C -1.682 174.748 176.300 0.215 0.000 1.303 119 M CA -0.322 55.050 55.300 0.121 0.000 1.116 119 M CB 0.348 32.995 32.600 0.079 0.000 1.632 119 M HN 0.680 nan 8.290 nan 0.000 0.469 120 F N 3.487 123.440 119.950 0.004 0.000 2.576 120 F HA 0.414 4.940 4.527 -0.001 0.000 0.313 120 F C -0.943 174.876 175.800 0.031 0.000 1.078 120 F CA -0.634 57.376 58.000 0.016 0.000 0.921 120 F CB 1.877 40.895 39.000 0.029 0.000 1.232 120 F HN 0.501 nan 8.300 nan 0.000 0.459 121 Q N 4.630 124.035 119.800 -0.658 0.000 2.465 121 Q HA 0.274 4.614 4.340 -0.001 0.000 0.237 121 Q C -0.870 174.691 176.000 -0.732 0.000 1.051 121 Q CA -0.238 55.274 55.803 -0.485 0.000 0.874 121 Q CB 0.512 29.041 28.738 -0.349 0.000 1.207 121 Q HN 0.760 nan 8.270 nan 0.000 0.508 122 C N 7.916 127.020 119.300 -0.326 0.000 2.648 122 C HA 0.295 4.755 4.460 -0.001 0.000 0.406 122 C C -1.940 172.930 174.990 -0.201 0.000 1.406 122 C CA -1.355 57.566 59.018 -0.162 0.000 1.610 122 C CB -0.453 27.375 27.740 0.147 0.000 2.451 122 C HN 0.669 nan 8.230 nan 0.000 0.608 123 P HA 0.142 nan 4.420 nan 0.000 0.275 123 P C 0.292 177.522 177.300 -0.116 0.000 1.227 123 P CA -0.092 62.917 63.100 -0.153 0.000 0.781 123 P CB 0.783 32.407 31.700 -0.127 0.000 0.906 124 K N 2.598 122.948 120.400 -0.084 0.000 2.089 124 K HA -0.227 4.092 4.320 -0.001 0.000 0.210 124 K C 1.875 178.445 176.600 -0.049 0.000 1.048 124 K CA 1.972 58.224 56.287 -0.058 0.000 0.926 124 K CB -0.008 32.466 32.500 -0.044 0.000 0.714 124 K HN 0.498 nan 8.250 nan 0.000 0.448 125 E N 0.935 121.102 120.200 -0.055 0.000 2.051 125 E HA -0.254 4.096 4.350 -0.001 0.000 0.192 125 E C 2.237 178.788 176.600 -0.080 0.000 0.991 125 E CA 1.185 57.558 56.400 -0.045 0.000 0.799 125 E CB -0.723 28.950 29.700 -0.045 0.000 0.748 125 E HN 0.445 nan 8.360 nan 0.000 0.449 126 L N 0.940 122.073 121.223 -0.150 0.000 2.017 126 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 126 L C 2.699 179.370 176.870 -0.332 0.000 1.073 126 L CA 1.598 56.262 54.840 -0.293 0.000 0.745 126 L CB -0.404 41.420 42.059 -0.392 0.000 0.894 126 L HN 0.216 nan 8.230 nan 0.000 0.432 127 A N -0.532 122.151 122.820 -0.229 0.000 1.940 127 A HA -0.259 4.061 4.320 -0.001 0.000 0.219 127 A C 2.030 179.687 177.584 0.123 0.000 1.176 127 A CA 1.864 53.861 52.037 -0.067 0.000 0.631 127 A CB -0.515 18.509 19.000 0.040 0.000 0.814 127 A HN 0.587 nan 8.150 nan 0.000 0.446 128 E N -0.611 119.646 120.200 0.096 0.000 2.077 128 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 128 E C 2.011 178.752 176.600 0.234 0.000 0.989 128 E CA 1.080 57.624 56.400 0.240 0.000 0.800 128 E CB -0.103 29.703 29.700 0.176 0.000 0.746 128 E HN 0.500 nan 8.360 nan 0.000 0.452 129 E N 0.124 120.369 120.200 0.075 0.000 2.106 129 E HA -0.190 4.160 4.350 -0.001 0.000 0.192 129 E C 1.926 178.556 176.600 0.050 0.000 0.984 129 E CA 0.980 57.400 56.400 0.032 0.000 0.806 129 E CB -0.246 29.423 29.700 -0.052 0.000 0.750 129 E HN 0.346 nan 8.360 nan 0.000 0.458 130 H N -0.611 118.405 119.070 -0.091 0.000 2.319 130 H HA -0.161 4.395 4.556 -0.001 0.000 0.299 130 H C 0.657 175.957 175.328 -0.046 0.000 1.092 130 H CA 1.688 57.674 56.048 -0.104 0.000 1.302 130 H CB -0.134 29.521 29.762 -0.179 0.000 1.373 130 H HN 0.099 nan 8.280 nan 0.000 0.497 131 Y N 1.222 121.639 120.300 0.196 0.000 2.645 131 Y HA 0.129 4.679 4.550 -0.001 0.000 0.307 131 Y C 1.792 177.828 175.900 0.227 0.000 1.151 131 Y CA -0.102 58.138 58.100 0.233 0.000 1.291 131 Y CB -0.122 38.615 38.460 0.461 0.000 1.135 131 Y HN 0.380 nan 8.280 nan 0.000 0.523 132 K N -0.951 119.568 120.400 0.199 0.000 2.152 132 K HA -0.201 4.119 4.320 -0.001 0.000 0.206 132 K C 0.646 177.204 176.600 -0.070 0.000 1.048 132 K CA 2.118 58.421 56.287 0.027 0.000 0.933 132 K CB -0.085 32.422 32.500 0.010 0.000 0.721 132 K HN 0.080 nan 8.250 nan 0.000 0.447 133 D N 0.822 121.222 120.400 -0.000 0.000 2.350 133 D HA -0.027 4.613 4.640 -0.001 0.000 0.216 133 D C 1.415 177.690 176.300 -0.041 0.000 0.968 133 D CA 0.820 54.810 54.000 -0.017 0.000 0.894 133 D CB 0.148 40.965 40.800 0.028 0.000 0.909 133 D HN 0.328 nan 8.370 nan 0.000 0.520 134 L N 0.079 121.279 121.223 -0.038 0.000 2.766 134 L HA 0.085 4.424 4.340 -0.001 0.000 0.242 134 L C 2.006 178.620 176.870 -0.427 0.000 1.136 134 L CA 0.014 54.801 54.840 -0.088 0.000 0.933 134 L CB 0.106 42.255 42.059 0.149 0.000 1.241 134 L HN -0.107 nan 8.230 nan 0.000 0.522 135 S N 0.792 115.994 115.700 -0.830 0.000 2.440 135 S HA -0.229 4.241 4.470 -0.001 0.000 0.240 135 S C 1.947 176.096 174.600 -0.753 0.000 1.014 135 S CA 1.172 58.420 58.200 -1.587 0.000 0.980 135 S CB -0.272 62.260 63.200 -1.113 0.000 0.775 135 S HN 0.407 nan 8.310 nan 0.000 0.499 136 A N 1.015 123.577 122.820 -0.430 0.000 2.169 136 A HA 0.216 4.535 4.320 -0.001 0.000 0.212 136 A C 0.975 178.412 177.584 -0.246 0.000 1.153 136 A CA 0.106 51.987 52.037 -0.262 0.000 0.756 136 A CB -0.070 18.824 19.000 -0.178 0.000 0.813 136 A HN 0.280 nan 8.150 nan 0.000 0.471 137 K N 0.988 121.175 120.400 -0.356 0.000 2.326 137 K HA 0.117 4.437 4.320 -0.001 0.000 0.275 137 K C 1.360 177.706 176.600 -0.424 0.000 1.018 137 K CA 0.652 56.624 56.287 -0.525 0.000 0.962 137 K CB 1.048 32.830 32.500 -1.195 0.000 0.953 137 K HN 0.394 nan 8.250 nan 0.000 0.475 138 S N 1.472 116.999 115.700 -0.288 0.000 2.447 138 S HA -0.146 4.324 4.470 -0.001 0.000 0.233 138 S C 1.495 176.079 174.600 -0.026 0.000 1.006 138 S CA 0.885 59.033 58.200 -0.085 0.000 0.957 138 S CB -0.528 62.685 63.200 0.022 0.000 0.773 138 S HN 0.612 nan 8.310 nan 0.000 0.507 139 F N -0.649 119.337 119.950 0.061 0.000 2.765 139 F HA 0.474 5.001 4.527 -0.000 0.000 0.302 139 F C 1.434 177.255 175.800 0.036 0.000 1.111 139 F CA -1.445 56.572 58.000 0.029 0.000 1.359 139 F CB -0.799 38.202 39.000 0.001 0.000 1.097 139 F HN 0.102 nan 8.300 nan 0.000 0.577 140 F N 3.539 123.284 119.950 -0.341 0.000 2.115 140 F HA -0.054 4.473 4.527 -0.001 0.000 0.300 140 F C -0.848 174.907 175.800 -0.075 0.000 1.092 140 F CA 1.196 59.062 58.000 -0.223 0.000 1.245 140 F CB -1.654 37.213 39.000 -0.222 0.000 0.995 140 F HN -0.037 nan 8.300 nan 0.000 0.481 141 P HA -0.174 nan 4.420 nan 0.000 0.216 141 P C 1.152 178.368 177.300 -0.141 0.000 1.150 141 P CA 2.040 65.036 63.100 -0.174 0.000 0.837 141 P CB -0.188 31.493 31.700 -0.032 0.000 0.786 142 N N -0.508 118.167 118.700 -0.042 0.000 2.120 142 N HA -0.100 4.639 4.740 -0.001 0.000 0.188 142 N C 1.767 177.272 175.510 -0.008 0.000 1.024 142 N CA 1.091 54.146 53.050 0.008 0.000 0.852 142 N CB -0.619 37.900 38.487 0.052 0.000 1.003 142 N HN 0.176 nan 8.380 nan 0.000 0.424 143 L N 1.147 122.298 121.223 -0.120 0.000 2.012 143 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 143 L C 2.338 179.109 176.870 -0.165 0.000 1.073 143 L CA 0.878 55.547 54.840 -0.285 0.000 0.748 143 L CB -0.471 41.094 42.059 -0.823 0.000 0.891 143 L HN 0.142 nan 8.230 nan 0.000 0.431 144 I N -0.255 120.145 120.570 -0.283 0.000 2.163 144 I HA -0.231 3.938 4.170 -0.001 0.000 0.240 144 I C 2.694 178.789 176.117 -0.037 0.000 1.081 144 I CA 1.351 62.566 61.300 -0.141 0.000 1.353 144 I CB -1.224 36.574 38.000 -0.337 0.000 1.054 144 I HN 0.402 nan 8.210 nan 0.000 0.407 145 E N 0.915 121.085 120.200 -0.051 0.000 2.038 145 E HA -0.295 4.055 4.350 -0.001 0.000 0.195 145 E C 2.367 178.997 176.600 0.050 0.000 1.000 145 E CA 1.705 58.105 56.400 0.000 0.000 0.803 145 E CB -0.531 29.176 29.700 0.012 0.000 0.750 145 E HN 0.481 nan 8.360 nan 0.000 0.448 146 Y N 0.918 121.214 120.300 -0.008 0.000 2.145 146 Y HA -0.153 4.396 4.550 -0.001 0.000 0.286 146 Y C 2.295 178.236 175.900 0.069 0.000 1.145 146 Y CA 1.375 59.490 58.100 0.025 0.000 1.148 146 Y CB -0.376 38.098 38.460 0.024 0.000 0.981 146 Y HN 0.063 nan 8.280 nan 0.000 0.507 147 I N -0.091 120.484 120.570 0.009 0.000 3.083 147 I HA -0.189 3.981 4.170 -0.001 0.000 0.273 147 I C 1.127 177.226 176.117 -0.030 0.000 1.297 147 I CA 1.595 62.904 61.300 0.015 0.000 1.452 147 I CB -0.966 37.243 38.000 0.350 0.000 1.078 147 I HN 0.321 nan 8.210 nan 0.000 0.484 148 T N -0.962 113.558 114.554 -0.058 0.000 3.023 148 T HA 0.014 4.364 4.350 -0.001 0.000 0.253 148 T C 1.806 176.448 174.700 -0.097 0.000 1.038 148 T CA 0.766 62.828 62.100 -0.063 0.000 0.962 148 T CB 0.209 69.050 68.868 -0.044 0.000 1.018 148 T HN 0.469 nan 8.240 nan 0.000 0.521 149 S N 0.722 116.338 115.700 -0.140 0.000 2.442 149 S HA 0.245 4.715 4.470 -0.001 0.000 0.236 149 S C 1.122 175.654 174.600 -0.115 0.000 1.007 149 S CA 0.665 58.795 58.200 -0.117 0.000 0.965 149 S CB -0.053 63.074 63.200 -0.120 0.000 0.773 149 S HN 0.568 nan 8.310 nan 0.000 0.504 150 G N 0.003 108.716 108.800 -0.144 0.000 2.550 150 G HA2 0.551 4.511 3.960 -0.001 0.000 0.293 150 G HA3 0.551 4.511 3.960 -0.001 0.000 0.293 150 G C -3.556 171.290 174.900 -0.090 0.000 1.402 150 G CA -1.319 43.720 45.100 -0.103 0.000 0.784 150 G HN 0.066 nan 8.290 nan 0.000 0.482 151 P HA 0.395 nan 4.420 nan 0.000 0.269 151 P C -0.055 177.239 177.300 -0.009 0.000 1.217 151 P CA -0.139 62.942 63.100 -0.031 0.000 0.783 151 P CB 1.165 32.856 31.700 -0.015 0.000 0.898 152 V N -1.216 118.719 119.914 0.035 0.000 3.181 152 V HA 0.663 4.783 4.120 -0.001 0.000 0.308 152 V C -1.043 175.087 176.094 0.060 0.000 1.214 152 V CA -0.985 61.337 62.300 0.037 0.000 1.053 152 V CB 2.188 34.034 31.823 0.040 0.000 1.069 152 V HN 0.146 nan 8.190 nan 0.000 0.441 153 V N 1.022 120.947 119.914 0.018 0.000 2.409 153 V HA 0.435 4.555 4.120 -0.001 0.000 0.291 153 V C -0.075 175.994 176.094 -0.041 0.000 1.020 153 V CA -0.272 62.044 62.300 0.025 0.000 0.848 153 V CB 1.233 33.079 31.823 0.038 0.000 0.990 153 V HN 1.142 nan 8.190 nan 0.000 0.430 154 C N 6.937 126.222 119.300 -0.024 0.000 2.388 154 C HA 0.715 5.175 4.460 -0.001 0.000 0.362 154 C C 0.245 175.340 174.990 0.175 0.000 1.266 154 C CA -0.577 58.410 59.018 -0.052 0.000 2.028 154 C CB -0.057 27.497 27.740 -0.310 0.000 2.440 154 C HN 0.808 nan 8.230 nan 0.000 0.547 155 M N 2.541 122.209 119.600 0.114 0.000 2.501 155 M HA 0.611 5.091 4.480 -0.001 0.000 0.293 155 M C -0.614 175.720 176.300 0.057 0.000 1.192 155 M CA -0.228 55.136 55.300 0.107 0.000 0.886 155 M CB 2.129 34.780 32.600 0.085 0.000 1.710 155 M HN 0.684 nan 8.290 nan 0.000 0.457 156 A N 2.220 124.898 122.820 -0.236 0.000 2.340 156 A HA 0.748 5.067 4.320 -0.001 0.000 0.297 156 A C -2.168 175.172 177.584 -0.407 0.000 1.195 156 A CA -0.419 51.455 52.037 -0.272 0.000 0.769 156 A CB 0.548 19.205 19.000 -0.571 0.000 1.163 156 A HN 0.853 nan 8.150 nan 0.000 0.472 157 W N 0.754 121.934 121.300 -0.200 0.000 2.639 157 W HA 0.670 5.330 4.660 -0.000 0.000 0.347 157 W C 0.420 176.828 176.519 -0.184 0.000 1.067 157 W CA -0.221 57.013 57.345 -0.186 0.000 1.218 157 W CB 1.438 30.723 29.460 -0.291 0.000 1.393 157 W HN 0.716 nan 8.180 nan 0.000 0.557 158 E N 0.824 121.091 120.200 0.112 0.000 2.288 158 E HA 0.718 5.068 4.350 -0.001 0.000 0.268 158 E C -0.410 176.263 176.600 0.122 0.000 0.885 158 E CA -0.791 55.626 56.400 0.029 0.000 0.767 158 E CB 2.054 31.730 29.700 -0.040 0.000 1.220 158 E HN 0.661 nan 8.360 nan 0.000 0.427 159 G N 0.731 109.581 108.800 0.082 0.000 2.368 159 G HA2 0.093 4.053 3.960 -0.001 0.000 0.303 159 G HA3 0.093 4.053 3.960 -0.001 0.000 0.303 159 G C -1.323 173.672 174.900 0.158 0.000 1.590 159 G CA -0.832 44.414 45.100 0.244 0.000 0.938 159 G HN 0.404 nan 8.290 nan 0.000 0.675 160 V N 1.561 121.582 119.914 0.178 0.000 2.485 160 V HA 0.405 4.525 4.120 -0.001 0.000 0.287 160 V C 1.815 178.005 176.094 0.159 0.000 1.022 160 V CA 2.056 64.426 62.300 0.116 0.000 1.067 160 V CB 0.671 32.546 31.823 0.086 0.000 0.967 160 V HN 2.590 nan 8.190 nan 0.000 0.479 161 G N 3.857 112.705 108.800 0.080 0.000 2.168 161 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.257 161 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.257 161 G C 0.783 175.696 174.900 0.022 0.000 0.997 161 G CA 0.510 45.652 45.100 0.071 0.000 0.708 161 G HN 0.852 nan 8.290 nan 0.000 0.520 162 V N -0.331 119.499 119.914 -0.140 0.000 2.469 162 V HA -0.184 3.935 4.120 -0.001 0.000 0.251 162 V C 2.763 178.636 176.094 -0.367 0.000 1.064 162 V CA 2.757 64.683 62.300 -0.623 0.000 1.066 162 V CB -0.158 31.184 31.823 -0.803 0.000 0.667 162 V HN 0.418 nan 8.190 nan 0.000 0.461 163 V N 0.408 120.213 119.914 -0.181 0.000 2.223 163 V HA -0.226 3.894 4.120 -0.001 0.000 0.244 163 V C 2.781 178.832 176.094 -0.072 0.000 1.045 163 V CA 2.278 64.508 62.300 -0.117 0.000 1.000 163 V CB -1.328 30.460 31.823 -0.058 0.000 0.635 163 V HN 0.618 nan 8.190 nan 0.000 0.445 164 A N -0.939 121.863 122.820 -0.030 0.000 2.024 164 A HA -0.246 4.074 4.320 -0.001 0.000 0.220 164 A C 2.519 180.114 177.584 0.018 0.000 1.164 164 A CA 2.303 54.340 52.037 0.000 0.000 0.643 164 A CB -0.664 18.346 19.000 0.016 0.000 0.806 164 A HN 0.498 nan 8.150 nan 0.000 0.451 165 S N -0.729 114.989 115.700 0.031 0.000 2.377 165 S HA 0.080 4.550 4.470 -0.001 0.000 0.223 165 S C 2.204 176.863 174.600 0.098 0.000 1.030 165 S CA 1.260 59.521 58.200 0.102 0.000 0.970 165 S CB -0.433 62.925 63.200 0.264 0.000 0.830 165 S HN 0.799 nan 8.310 nan 0.000 0.473 166 A N 2.417 125.260 122.820 0.037 0.000 1.940 166 A HA -0.085 4.235 4.320 -0.001 0.000 0.219 166 A C 2.193 179.825 177.584 0.080 0.000 1.176 166 A CA 1.181 53.291 52.037 0.120 0.000 0.631 166 A CB -0.543 18.373 19.000 -0.141 0.000 0.814 166 A HN 0.484 nan 8.150 nan 0.000 0.446 167 R N -0.301 120.205 120.500 0.011 0.000 2.148 167 R HA -0.071 4.269 4.340 -0.001 0.000 0.227 167 R C 2.021 178.334 176.300 0.022 0.000 1.103 167 R CA 1.480 57.584 56.100 0.007 0.000 0.983 167 R CB -0.462 29.837 30.300 -0.002 0.000 0.874 167 R HN 0.669 nan 8.270 nan 0.000 0.451 168 K N 0.820 121.237 120.400 0.028 0.000 2.116 168 K HA 0.047 4.367 4.320 -0.001 0.000 0.203 168 K C 2.068 178.668 176.600 -0.001 0.000 1.052 168 K CA 0.594 56.891 56.287 0.018 0.000 0.952 168 K CB 0.105 32.620 32.500 0.025 0.000 0.729 168 K HN 0.058 nan 8.250 nan 0.000 0.446 169 L N 0.677 121.896 121.223 -0.007 0.000 2.240 169 L HA -0.063 4.277 4.340 -0.001 0.000 0.211 169 L C 2.106 178.937 176.870 -0.064 0.000 1.106 169 L CA 0.692 55.477 54.840 -0.092 0.000 0.793 169 L CB -0.162 41.740 42.059 -0.262 0.000 0.927 169 L HN 0.231 nan 8.230 nan 0.000 0.446 170 I N -0.582 119.996 120.570 0.013 0.000 2.406 170 I HA 0.018 4.187 4.170 -0.001 0.000 0.249 170 I C 1.206 177.332 176.117 0.014 0.000 1.122 170 I CA 0.648 61.967 61.300 0.032 0.000 1.431 170 I CB -0.321 37.715 38.000 0.060 0.000 1.087 170 I HN 0.359 nan 8.210 nan 0.000 0.424 171 G N 1.443 110.249 108.800 0.010 0.000 2.730 171 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.686 171 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.686 171 G C -0.446 174.464 174.900 0.018 0.000 1.343 171 G CA -0.860 44.245 45.100 0.008 0.000 0.826 171 G HN 0.195 nan 8.290 nan 0.000 0.582 172 K N 0.344 120.753 120.400 0.014 0.000 2.518 172 K HA 0.178 4.497 4.320 -0.001 0.000 0.276 172 K C 1.981 178.595 176.600 0.023 0.000 0.974 172 K CA 0.649 56.947 56.287 0.018 0.000 0.986 172 K CB 0.194 32.701 32.500 0.012 0.000 0.901 172 K HN 0.581 nan 8.250 nan 0.000 0.497 173 T N 0.999 115.571 114.554 0.030 0.000 2.653 173 T HA -0.225 4.125 4.350 -0.001 0.000 0.268 173 T C 0.616 175.326 174.700 0.017 0.000 1.035 173 T CA 1.687 63.807 62.100 0.034 0.000 1.154 173 T CB -0.240 68.648 68.868 0.034 0.000 0.862 173 T HN 0.656 nan 8.240 nan 0.000 0.441 174 D N 1.960 122.363 120.400 0.005 0.000 2.374 174 D HA 0.161 4.801 4.640 -0.001 0.000 0.240 174 D C -1.771 174.529 176.300 -0.001 0.000 1.229 174 D CA -2.499 51.498 54.000 -0.005 0.000 0.895 174 D CB 1.194 41.988 40.800 -0.010 0.000 1.046 174 D HN 0.011 nan 8.370 nan 0.000 0.498 175 P HA -0.211 nan 4.420 nan 0.000 0.217 175 P C 1.682 178.980 177.300 -0.002 0.000 1.158 175 P CA 1.076 64.177 63.100 0.002 0.000 0.887 175 P CB 0.140 31.842 31.700 0.003 0.000 0.792 176 L N -1.384 119.836 121.223 -0.005 0.000 2.129 176 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 176 L C 2.382 179.249 176.870 -0.005 0.000 1.087 176 L CA 1.433 56.269 54.840 -0.006 0.000 0.757 176 L CB -0.677 41.377 42.059 -0.008 0.000 0.896 176 L HN 0.099 nan 8.230 nan 0.000 0.434 177 Q N -0.599 119.199 119.800 -0.004 0.000 2.391 177 Q HA 0.233 4.573 4.340 -0.001 0.000 0.211 177 Q C 0.914 176.913 176.000 -0.001 0.000 0.908 177 Q CA 0.402 56.204 55.803 -0.002 0.000 0.920 177 Q CB 0.205 28.942 28.738 -0.001 0.000 1.056 177 Q HN 0.396 nan 8.270 nan 0.000 0.523 178 A N 2.011 124.831 122.820 0.000 0.000 2.520 178 A HA 0.037 4.357 4.320 -0.001 0.000 0.235 178 A C 0.292 177.874 177.584 -0.004 0.000 1.065 178 A CA 0.046 52.083 52.037 0.000 0.000 0.764 178 A CB 0.288 19.289 19.000 0.002 0.000 1.002 178 A HN -0.028 nan 8.150 nan 0.000 0.502 179 E N 1.405 121.601 120.200 -0.006 0.000 2.331 179 E HA 0.273 4.623 4.350 -0.001 0.000 0.272 179 E C -2.397 174.194 176.600 -0.014 0.000 1.036 179 E CA -1.969 54.425 56.400 -0.010 0.000 0.864 179 E CB 0.247 29.941 29.700 -0.010 0.000 1.035 179 E HN 0.307 nan 8.360 nan 0.000 0.408 180 P HA 0.004 nan 4.420 nan 0.000 0.260 180 P C 0.602 177.888 177.300 -0.024 0.000 1.185 180 P CA 1.074 64.164 63.100 -0.018 0.000 0.763 180 P CB 0.400 32.091 31.700 -0.015 0.000 0.776 181 G N 1.853 110.634 108.800 -0.031 0.000 2.481 181 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.200 181 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.200 181 G C 0.376 175.242 174.900 -0.056 0.000 1.012 181 G CA 0.136 45.210 45.100 -0.043 0.000 0.676 181 G HN 0.700 nan 8.290 nan 0.000 0.488 182 T N -0.163 114.364 114.554 -0.045 0.000 2.816 182 T HA 0.685 5.035 4.350 -0.001 0.000 0.282 182 T C 1.768 176.439 174.700 -0.049 0.000 0.993 182 T CA 0.030 62.099 62.100 -0.052 0.000 0.994 182 T CB 1.519 70.370 68.868 -0.029 0.000 1.025 182 T HN 0.215 nan 8.240 nan 0.000 0.529 183 I N 0.643 121.182 120.570 -0.052 0.000 2.113 183 I HA -0.150 4.020 4.170 -0.001 0.000 0.238 183 I C 3.096 179.208 176.117 -0.008 0.000 1.070 183 I CA 1.299 62.579 61.300 -0.034 0.000 1.332 183 I CB -0.346 37.647 38.000 -0.013 0.000 1.044 183 I HN 0.658 nan 8.210 nan 0.000 0.402 184 R N 0.768 121.271 120.500 0.005 0.000 2.120 184 R HA -0.110 4.230 4.340 -0.001 0.000 0.234 184 R C 2.349 178.650 176.300 0.002 0.000 1.123 184 R CA 1.409 57.516 56.100 0.012 0.000 0.975 184 R CB -0.800 29.513 30.300 0.021 0.000 0.866 184 R HN 0.488 nan 8.270 nan 0.000 0.446 185 G N 1.330 110.127 108.800 -0.005 0.000 2.422 185 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.218 185 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.218 185 G C 0.898 175.792 174.900 -0.010 0.000 1.146 185 G CA 0.848 45.943 45.100 -0.009 0.000 0.769 185 G HN 0.246 nan 8.290 nan 0.000 0.547 186 D N -0.157 120.234 120.400 -0.014 0.000 2.301 186 D HA 0.102 4.742 4.640 -0.001 0.000 0.206 186 D C 2.217 178.513 176.300 -0.007 0.000 0.979 186 D CA 0.330 54.321 54.000 -0.014 0.000 0.874 186 D CB 0.377 41.164 40.800 -0.022 0.000 0.968 186 D HN 0.343 nan 8.370 nan 0.000 0.510 187 L N -0.344 120.877 121.223 -0.003 0.000 2.817 187 L HA 0.431 4.771 4.340 -0.001 0.000 0.248 187 L C 0.705 177.581 176.870 0.011 0.000 1.133 187 L CA -0.182 54.661 54.840 0.005 0.000 0.935 187 L CB 0.646 42.710 42.059 0.009 0.000 1.266 187 L HN -0.159 nan 8.230 nan 0.000 0.535 188 A N 0.131 122.956 122.820 0.010 0.000 2.437 188 A HA 0.664 4.983 4.320 -0.001 0.000 0.292 188 A C 0.292 177.879 177.584 0.004 0.000 1.173 188 A CA 0.112 52.156 52.037 0.012 0.000 0.785 188 A CB 1.846 20.857 19.000 0.018 0.000 1.351 188 A HN -0.067 nan 8.150 nan 0.000 0.431 189 V N -3.732 116.183 119.914 0.001 0.000 3.426 189 V HA 0.395 4.515 4.120 -0.001 0.000 0.279 189 V C 0.027 176.114 176.094 -0.011 0.000 1.544 189 V CA 0.329 62.626 62.300 -0.004 0.000 1.017 189 V CB 0.168 31.988 31.823 -0.004 0.000 0.821 189 V HN 0.733 nan 8.190 nan 0.000 0.432 190 Q N 0.265 120.056 119.800 -0.015 0.000 2.271 190 Q HA 0.357 4.696 4.340 -0.001 0.000 0.268 190 Q C 0.534 176.513 176.000 -0.036 0.000 1.021 190 Q CA 0.429 56.214 55.803 -0.029 0.000 0.802 190 Q CB 2.526 31.241 28.738 -0.039 0.000 1.282 190 Q HN 0.387 nan 8.270 nan 0.000 0.431 191 T N 1.919 116.448 114.554 -0.042 0.000 2.653 191 T HA -0.251 4.099 4.350 -0.001 0.000 0.267 191 T C 1.398 176.059 174.700 -0.064 0.000 1.037 191 T CA 2.179 64.252 62.100 -0.045 0.000 1.159 191 T CB -0.263 68.566 68.868 -0.065 0.000 0.859 191 T HN 0.841 nan 8.240 nan 0.000 0.449 192 G N 1.143 109.878 108.800 -0.108 0.000 2.432 192 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.219 192 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.219 192 G C 1.108 175.893 174.900 -0.192 0.000 1.135 192 G CA 0.239 45.231 45.100 -0.179 0.000 0.767 192 G HN 0.331 nan 8.290 nan 0.000 0.550 193 R N 1.180 121.619 120.500 -0.103 0.000 3.472 193 R HA 0.116 4.455 4.340 -0.001 0.000 0.322 193 R C -0.005 176.308 176.300 0.022 0.000 1.330 193 R CA -0.385 55.695 56.100 -0.034 0.000 1.387 193 R CB -0.064 30.225 30.300 -0.017 0.000 1.446 193 R HN 0.463 nan 8.270 nan 0.000 0.628 194 N N 1.455 120.177 118.700 0.037 0.000 2.484 194 N HA -0.028 4.712 4.740 -0.001 0.000 0.245 194 N C 0.985 176.543 175.510 0.081 0.000 1.184 194 N CA -0.260 52.821 53.050 0.053 0.000 0.884 194 N CB -0.130 38.386 38.487 0.049 0.000 1.182 194 N HN 0.131 nan 8.380 nan 0.000 0.493 195 I N -2.727 117.899 120.570 0.093 0.000 4.672 195 I HA -0.360 3.810 4.170 -0.001 0.000 0.049 195 I C 0.609 176.790 176.117 0.108 0.000 0.624 195 I CA 1.361 62.719 61.300 0.097 0.000 0.742 195 I CB -1.780 36.262 38.000 0.070 0.000 0.689 195 I HN 0.335 nan 8.210 nan 0.000 0.160 196 V N 0.752 120.727 119.914 0.102 0.000 3.046 196 V HA 0.708 4.828 4.120 -0.001 0.000 0.316 196 V C -0.668 175.506 176.094 0.133 0.000 1.104 196 V CA -0.352 62.005 62.300 0.095 0.000 1.006 196 V CB 2.170 34.036 31.823 0.072 0.000 1.058 196 V HN 0.606 nan 8.190 nan 0.000 0.440 197 H N 1.620 120.689 119.070 -0.002 0.000 2.717 197 H HA 0.804 5.359 4.556 -0.000 0.000 0.366 197 H C -0.445 174.848 175.328 -0.057 0.000 1.132 197 H CA 0.212 56.275 56.048 0.024 0.000 1.180 197 H CB 2.040 31.857 29.762 0.092 0.000 1.678 197 H HN 0.950 nan 8.280 nan 0.000 0.537 198 G N 2.047 110.292 108.800 -0.926 0.000 2.638 198 G HA2 0.413 4.373 3.960 -0.001 0.000 0.302 198 G HA3 0.413 4.373 3.960 -0.001 0.000 0.302 198 G C -1.019 173.466 174.900 -0.692 0.000 1.365 198 G CA -0.864 43.824 45.100 -0.686 0.000 0.987 198 G HN 0.697 nan 8.290 nan 0.000 0.495 199 S N 0.326 115.850 115.700 -0.294 0.000 2.558 199 S HA 0.039 4.508 4.470 -0.001 0.000 0.293 199 S C 1.117 175.706 174.600 -0.019 0.000 1.292 199 S CA 0.616 58.812 58.200 -0.006 0.000 1.063 199 S CB 0.977 64.231 63.200 0.091 0.000 0.831 199 S HN 0.818 nan 8.310 nan 0.000 0.499 200 D N 0.099 120.537 120.400 0.063 0.000 2.349 200 D HA 0.072 4.712 4.640 -0.001 0.000 0.224 200 D C 0.421 176.745 176.300 0.039 0.000 1.029 200 D CA 0.116 54.148 54.000 0.052 0.000 0.879 200 D CB 0.009 40.863 40.800 0.090 0.000 0.906 200 D HN 0.402 nan 8.370 nan 0.000 0.528 201 S N -2.331 113.392 115.700 0.038 0.000 2.565 201 S HA 0.351 4.821 4.470 -0.001 0.000 0.274 201 S C -2.500 172.115 174.600 0.027 0.000 1.144 201 S CA -1.048 57.169 58.200 0.029 0.000 0.849 201 S CB 1.783 65.004 63.200 0.034 0.000 1.103 201 S HN -0.208 nan 8.310 nan 0.000 0.455 202 P HA -0.169 nan 4.420 nan 0.000 0.217 202 P C 1.159 178.473 177.300 0.023 0.000 1.148 202 P CA 1.482 64.590 63.100 0.013 0.000 0.828 202 P CB 0.144 31.848 31.700 0.007 0.000 0.783 203 E N 0.196 120.412 120.200 0.027 0.000 2.072 203 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 203 E C 1.888 178.514 176.600 0.043 0.000 0.985 203 E CA 0.883 57.301 56.400 0.029 0.000 0.801 203 E CB -0.368 29.347 29.700 0.026 0.000 0.750 203 E HN 0.272 nan 8.360 nan 0.000 0.452 204 N N -0.827 117.905 118.700 0.054 0.000 2.457 204 N HA -0.048 4.692 4.740 -0.001 0.000 0.180 204 N C 1.622 177.199 175.510 0.112 0.000 1.050 204 N CA 0.339 53.436 53.050 0.079 0.000 0.906 204 N CB 0.124 38.663 38.487 0.087 0.000 0.968 204 N HN 0.167 nan 8.380 nan 0.000 0.445 205 G N 1.431 110.286 108.800 0.092 0.000 2.394 205 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.214 205 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.214 205 G C 1.429 176.396 174.900 0.112 0.000 1.176 205 G CA 0.564 45.732 45.100 0.112 0.000 0.786 205 G HN 0.225 nan 8.290 nan 0.000 0.533 206 K N -0.049 120.394 120.400 0.070 0.000 2.147 206 K HA 0.026 4.346 4.320 -0.001 0.000 0.205 206 K C 2.592 179.234 176.600 0.069 0.000 1.049 206 K CA 0.490 56.811 56.287 0.057 0.000 0.936 206 K CB -0.102 32.418 32.500 0.033 0.000 0.722 206 K HN 0.032 nan 8.250 nan 0.000 0.446 207 R N 1.686 122.230 120.500 0.075 0.000 2.070 207 R HA -0.132 4.208 4.340 -0.001 0.000 0.233 207 R C 1.896 178.254 176.300 0.096 0.000 1.137 207 R CA 1.734 57.876 56.100 0.070 0.000 0.945 207 R CB -0.117 30.221 30.300 0.064 0.000 0.845 207 R HN 0.342 nan 8.270 nan 0.000 0.430 208 E N 0.012 120.300 120.200 0.147 0.000 2.106 208 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 208 E C 2.138 178.816 176.600 0.129 0.000 0.984 208 E CA 0.989 57.497 56.400 0.181 0.000 0.806 208 E CB -0.095 29.745 29.700 0.234 0.000 0.750 208 E HN 0.346 nan 8.360 nan 0.000 0.458 209 I N 1.011 121.690 120.570 0.182 0.000 2.179 209 I HA -0.179 3.990 4.170 -0.001 0.000 0.242 209 I C 2.541 178.807 176.117 0.249 0.000 1.088 209 I CA 1.309 62.771 61.300 0.270 0.000 1.357 209 I CB -0.467 37.617 38.000 0.139 0.000 1.051 209 I HN 0.167 nan 8.210 nan 0.000 0.409 210 G N 0.460 109.338 108.800 0.130 0.000 2.471 210 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.219 210 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.219 210 G C 1.583 176.516 174.900 0.055 0.000 1.125 210 G CA 0.319 45.471 45.100 0.086 0.000 0.775 210 G HN 0.225 nan 8.290 nan 0.000 0.548 211 L N -1.048 120.197 121.223 0.037 0.000 2.049 211 L HA 0.268 4.608 4.340 -0.001 0.000 0.203 211 L C 2.381 179.128 176.870 -0.205 0.000 1.074 211 L CA 1.320 56.105 54.840 -0.092 0.000 0.749 211 L CB -0.503 41.480 42.059 -0.126 0.000 0.907 211 L HN 0.322 nan 8.230 nan 0.000 0.439 212 W N -1.205 119.929 121.300 -0.277 0.000 2.453 212 W HA 0.058 4.717 4.660 -0.000 0.000 0.289 212 W C 0.603 176.748 176.519 -0.623 0.000 1.215 212 W CA 0.065 57.117 57.345 -0.489 0.000 1.297 212 W CB -0.377 28.648 29.460 -0.726 0.000 1.113 212 W HN -0.112 nan 8.180 nan 0.000 0.551 213 F N 1.474 121.397 119.950 -0.045 0.000 2.394 213 F HA 0.282 4.808 4.527 -0.001 0.000 0.340 213 F C 0.755 176.502 175.800 -0.089 0.000 1.105 213 F CA -1.144 56.799 58.000 -0.095 0.000 1.124 213 F CB 0.591 39.570 39.000 -0.034 0.000 1.145 213 F HN -0.488 nan 8.300 nan 0.000 0.505 214 K N 2.452 122.885 120.400 0.054 0.000 2.270 214 K HA 0.058 4.378 4.320 -0.001 0.000 0.276 214 K C 1.221 177.863 176.600 0.070 0.000 1.023 214 K CA -0.221 56.087 56.287 0.034 0.000 0.955 214 K CB 0.777 33.285 32.500 0.012 0.000 0.975 214 K HN 0.775 nan 8.250 nan 0.000 0.471 215 E N 1.304 121.530 120.200 0.044 0.000 2.312 215 E HA -0.271 4.079 4.350 -0.001 0.000 0.209 215 E C 1.098 177.718 176.600 0.033 0.000 1.047 215 E CA 1.687 58.109 56.400 0.036 0.000 0.840 215 E CB -0.235 29.477 29.700 0.021 0.000 0.738 215 E HN 0.795 nan 8.360 nan 0.000 0.478 216 G N 0.153 108.976 108.800 0.038 0.000 3.233 216 G HA2 0.004 3.964 3.960 -0.001 0.000 0.234 216 G HA3 0.004 3.964 3.960 -0.001 0.000 0.234 216 G C 0.872 175.798 174.900 0.043 0.000 1.137 216 G CA -0.155 44.964 45.100 0.032 0.000 0.763 216 G HN 0.229 nan 8.290 nan 0.000 0.549 217 E N -0.069 120.178 120.200 0.078 0.000 2.371 217 E HA 0.125 4.474 4.350 -0.001 0.000 0.194 217 E C 0.495 177.118 176.600 0.039 0.000 1.012 217 E CA -0.086 56.388 56.400 0.123 0.000 0.860 217 E CB 0.301 30.175 29.700 0.290 0.000 0.811 217 E HN 0.319 nan 8.360 nan 0.000 0.502 218 L N 1.492 122.689 121.223 -0.043 0.000 2.367 218 L HA 0.120 4.459 4.340 -0.001 0.000 0.275 218 L C -0.338 176.496 176.870 -0.059 0.000 1.129 218 L CA -0.478 54.276 54.840 -0.143 0.000 0.839 218 L CB 0.796 42.761 42.059 -0.156 0.000 1.133 218 L HN 0.116 nan 8.230 nan 0.000 0.453 219 C N 3.715 122.989 119.300 -0.044 0.000 2.319 219 C HA 0.442 4.902 4.460 -0.001 0.000 0.323 219 C C 0.071 175.146 174.990 0.142 0.000 1.277 219 C CA -1.319 57.722 59.018 0.038 0.000 1.517 219 C CB 0.941 28.693 27.740 0.021 0.000 2.206 219 C HN 0.573 nan 8.230 nan 0.000 0.486 220 K N 3.573 124.049 120.400 0.127 0.000 2.130 220 K HA 0.610 4.930 4.320 -0.001 0.000 0.268 220 K C -0.423 176.341 176.600 0.273 0.000 0.983 220 K CA -0.029 56.334 56.287 0.126 0.000 0.893 220 K CB 1.612 34.130 32.500 0.031 0.000 1.066 220 K HN 0.956 nan 8.250 nan 0.000 0.450 221 W N 0.655 121.934 121.300 -0.036 0.000 3.146 221 W HA 0.364 5.024 4.660 -0.001 0.000 0.319 221 W C -1.427 175.087 176.519 -0.009 0.000 1.258 221 W CA -0.718 56.614 57.345 -0.021 0.000 1.189 221 W CB 0.398 29.843 29.460 -0.024 0.000 1.412 221 W HN 0.279 nan 8.180 nan 0.000 0.567 222 D N 2.130 122.624 120.400 0.157 0.000 2.274 222 D HA 0.197 4.837 4.640 -0.001 0.000 0.239 222 D C -0.019 176.323 176.300 0.071 0.000 1.104 222 D CA 0.009 54.006 54.000 -0.006 0.000 0.840 222 D CB 2.098 42.921 40.800 0.039 0.000 1.100 222 D HN 0.302 nan 8.370 nan 0.000 0.477 223 S N 1.295 116.889 115.700 -0.176 0.000 2.531 223 S HA 0.261 4.731 4.470 -0.001 0.000 0.279 223 S C 1.313 175.977 174.600 0.108 0.000 1.305 223 S CA -0.454 57.741 58.200 -0.008 0.000 1.058 223 S CB 1.006 64.099 63.200 -0.178 0.000 0.899 223 S HN 0.468 nan 8.310 nan 0.000 0.493 224 A N 5.042 127.985 122.820 0.204 0.000 2.019 224 A HA 0.077 4.396 4.320 -0.001 0.000 0.219 224 A C 1.638 179.322 177.584 0.166 0.000 1.164 224 A CA 1.036 53.170 52.037 0.162 0.000 0.644 224 A CB -0.438 18.661 19.000 0.166 0.000 0.805 224 A HN 0.850 nan 8.150 nan 0.000 0.449 225 L N -0.820 120.508 121.223 0.175 0.000 2.629 225 L HA 0.145 4.484 4.340 -0.001 0.000 0.230 225 L C 2.473 179.428 176.870 0.141 0.000 1.151 225 L CA 0.212 55.188 54.840 0.225 0.000 0.924 225 L CB -0.236 41.946 42.059 0.205 0.000 1.137 225 L HN 0.399 nan 8.230 nan 0.000 0.457 226 A N 0.795 123.645 122.820 0.050 0.000 1.903 226 A HA -0.295 4.025 4.320 -0.001 0.000 0.219 226 A C 2.414 179.956 177.584 -0.070 0.000 1.191 226 A CA 2.706 54.730 52.037 -0.022 0.000 0.638 226 A CB -0.925 18.042 19.000 -0.054 0.000 0.823 226 A HN 0.510 nan 8.150 nan 0.000 0.451 227 T N -5.429 109.026 114.554 -0.165 0.000 3.072 227 T HA -0.107 4.243 4.350 -0.001 0.000 0.266 227 T C 1.244 175.654 174.700 -0.484 0.000 1.127 227 T CA 1.030 62.910 62.100 -0.367 0.000 1.107 227 T CB -0.463 68.081 68.868 -0.540 0.000 0.910 227 T HN 0.670 nan 8.240 nan 0.000 0.513 228 W N 0.018 121.312 121.300 -0.010 0.000 3.177 228 W HA 0.543 5.202 4.660 -0.000 0.000 0.309 228 W C 1.649 178.153 176.519 -0.024 0.000 1.224 228 W CA -0.761 56.576 57.345 -0.013 0.000 1.718 228 W CB 0.166 29.622 29.460 -0.007 0.000 1.078 228 W HN 0.171 nan 8.180 nan 0.000 0.618 229 L N 0.407 121.702 121.223 0.120 0.000 2.298 229 L HA 0.196 4.536 4.340 -0.001 0.000 0.209 229 L C 0.942 177.814 176.870 0.003 0.000 1.084 229 L CA 0.937 55.806 54.840 0.047 0.000 0.816 229 L CB -0.063 42.003 42.059 0.012 0.000 0.967 229 L HN -0.189 nan 8.230 nan 0.000 0.460 230 R N -0.791 119.698 120.500 -0.019 0.000 2.680 230 R HA 0.410 4.750 4.340 -0.001 0.000 0.269 230 R C -0.888 175.373 176.300 -0.065 0.000 1.026 230 R CA -0.841 55.239 56.100 -0.032 0.000 0.889 230 R CB 1.222 31.505 30.300 -0.027 0.000 1.241 230 R HN -0.134 nan 8.270 nan 0.000 0.463 231 E N 0.000 120.166 120.200 -0.057 0.000 2.725 231 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 231 E CA 0.000 56.353 56.400 -0.078 0.000 0.976 231 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 231 E HN 0.000 nan 8.360 nan 0.000 0.440