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 1kx1_1_A DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDHGSG EDcVTIVDNG LWNDIScQAS HTAVcEFPA 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 73 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.583 177.584 -0.002 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 74 I N 1.762 122.331 120.570 -0.002 0.000 2.188 74 I HA -0.348 3.823 4.170 0.002 0.000 0.246 74 I C 2.082 178.198 176.117 -0.003 0.000 1.033 74 I CA 2.713 64.012 61.300 -0.002 0.000 1.307 74 I CB -1.729 36.270 38.000 -0.002 0.000 1.005 74 I HN 0.677 nan 8.210 nan 0.000 0.421 75 E N -0.127 120.072 120.200 -0.003 0.000 2.112 75 E HA -0.089 4.263 4.350 0.002 0.000 0.190 75 E C 2.320 178.918 176.600 -0.003 0.000 0.979 75 E CA 0.850 57.249 56.400 -0.003 0.000 0.814 75 E CB -0.006 29.692 29.700 -0.003 0.000 0.762 75 E HN 0.340 nan 8.360 nan 0.000 0.460 76 V N 1.779 121.692 119.914 -0.003 0.000 2.270 76 V HA -0.256 3.865 4.120 0.002 0.000 0.245 76 V C 2.072 178.164 176.094 -0.003 0.000 1.043 76 V CA 1.720 64.018 62.300 -0.003 0.000 1.014 76 V CB -0.479 31.343 31.823 -0.003 0.000 0.645 76 V HN 0.155 nan 8.190 nan 0.000 0.447 77 K N 0.038 120.436 120.400 -0.003 0.000 2.044 77 K HA -0.224 4.098 4.320 0.002 0.000 0.210 77 K C 2.184 178.782 176.600 -0.004 0.000 1.049 77 K CA 1.804 58.089 56.287 -0.003 0.000 0.927 77 K CB -0.496 32.002 32.500 -0.003 0.000 0.713 77 K HN 0.333 nan 8.250 nan 0.000 0.443 78 L N 0.302 121.523 121.223 -0.003 0.000 2.187 78 L HA -0.208 4.134 4.340 0.002 0.000 0.213 78 L C 2.229 179.097 176.870 -0.004 0.000 1.100 78 L CA 1.010 55.848 54.840 -0.004 0.000 0.765 78 L CB -0.194 41.863 42.059 -0.003 0.000 0.904 78 L HN 0.224 nan 8.230 nan 0.000 0.437 79 A N -0.373 122.445 122.820 -0.004 0.000 1.878 79 A HA -0.151 4.170 4.320 0.002 0.000 0.213 79 A C 1.826 179.407 177.584 -0.005 0.000 1.192 79 A CA 1.339 53.373 52.037 -0.004 0.000 0.619 79 A CB -0.516 18.482 19.000 -0.004 0.000 0.837 79 A HN 0.465 nan 8.150 nan 0.000 0.446 80 N N -0.137 118.560 118.700 -0.005 0.000 2.272 80 N HA -0.113 4.629 4.740 0.002 0.000 0.185 80 N C 1.490 176.997 175.510 -0.005 0.000 1.014 80 N CA 1.647 54.694 53.050 -0.005 0.000 0.870 80 N CB -0.403 38.081 38.487 -0.005 0.000 0.975 80 N HN 0.520 nan 8.380 nan 0.000 0.433 81 M N -0.154 119.443 119.600 -0.005 0.000 2.558 81 M HA 0.053 4.534 4.480 0.002 0.000 0.255 81 M C 1.299 177.595 176.300 -0.006 0.000 1.113 81 M CA 0.509 55.805 55.300 -0.006 0.000 1.097 81 M CB 0.233 32.830 32.600 -0.005 0.000 1.426 81 M HN 0.083 nan 8.290 nan 0.000 0.488 82 E N 0.980 121.176 120.200 -0.006 0.000 2.015 82 E HA -0.125 4.226 4.350 0.002 0.000 0.191 82 E C 2.179 178.774 176.600 -0.007 0.000 0.991 82 E CA 1.590 57.986 56.400 -0.006 0.000 0.802 82 E CB -0.264 29.433 29.700 -0.006 0.000 0.759 82 E HN 0.470 nan 8.360 nan 0.000 0.447 83 A N 1.751 124.567 122.820 -0.007 0.000 2.019 83 A HA -0.191 4.130 4.320 0.002 0.000 0.219 83 A C 1.987 179.566 177.584 -0.009 0.000 1.164 83 A CA 1.226 53.258 52.037 -0.008 0.000 0.644 83 A CB -0.275 18.721 19.000 -0.008 0.000 0.805 83 A HN 0.095 nan 8.150 nan 0.000 0.449 84 E N -0.128 120.067 120.200 -0.008 0.000 2.031 84 E HA -0.164 4.187 4.350 0.002 0.000 0.193 84 E C 1.864 178.458 176.600 -0.010 0.000 0.994 84 E CA 1.121 57.515 56.400 -0.009 0.000 0.800 84 E CB -0.492 29.203 29.700 -0.008 0.000 0.752 84 E HN 0.574 nan 8.360 nan 0.000 0.447 85 I N 2.064 122.628 120.570 -0.010 0.000 2.335 85 I HA -0.273 3.899 4.170 0.002 0.000 0.251 85 I C 1.925 178.034 176.117 -0.012 0.000 1.129 85 I CA 1.151 62.444 61.300 -0.011 0.000 1.402 85 I CB -0.496 37.498 38.000 -0.009 0.000 1.069 85 I HN 0.139 nan 8.210 nan 0.000 0.424 86 N N -0.614 118.079 118.700 -0.012 0.000 2.062 86 N HA -0.154 4.587 4.740 0.002 0.000 0.191 86 N C 1.666 177.167 175.510 -0.015 0.000 1.042 86 N CA 1.785 54.827 53.050 -0.013 0.000 0.845 86 N CB -0.154 38.327 38.487 -0.011 0.000 1.024 86 N HN 0.277 nan 8.380 nan 0.000 0.424 87 T N 1.685 116.230 114.554 -0.014 0.000 2.778 87 T HA -0.137 4.215 4.350 0.002 0.000 0.269 87 T C 1.787 176.476 174.700 -0.019 0.000 1.050 87 T CA 0.721 62.812 62.100 -0.016 0.000 1.137 87 T CB -0.217 68.643 68.868 -0.014 0.000 0.860 87 T HN 0.073 nan 8.240 nan 0.000 0.468 88 L N 1.141 122.354 121.223 -0.018 0.000 1.950 88 L HA 0.017 4.358 4.340 0.002 0.000 0.210 88 L C 2.333 179.188 176.870 -0.025 0.000 1.079 88 L CA 1.803 56.630 54.840 -0.020 0.000 0.754 88 L CB -0.586 41.463 42.059 -0.018 0.000 0.889 88 L HN 0.055 nan 8.230 nan 0.000 0.433 89 K N -1.009 119.378 120.400 -0.023 0.000 2.163 89 K HA -0.279 4.043 4.320 0.002 0.000 0.210 89 K C 2.311 178.894 176.600 -0.028 0.000 1.048 89 K CA 1.872 58.145 56.287 -0.025 0.000 0.928 89 K CB -0.583 31.905 32.500 -0.020 0.000 0.716 89 K HN 0.386 nan 8.250 nan 0.000 0.459 90 S N 0.610 116.295 115.700 -0.026 0.000 2.368 90 S HA -0.118 4.354 4.470 0.002 0.000 0.224 90 S C 1.757 176.336 174.600 -0.034 0.000 1.029 90 S CA 1.171 59.354 58.200 -0.028 0.000 0.988 90 S CB 0.070 63.256 63.200 -0.023 0.000 0.838 90 S HN 0.216 nan 8.310 nan 0.000 0.462 91 K N 0.445 120.824 120.400 -0.034 0.000 2.001 91 K HA -0.033 4.288 4.320 0.002 0.000 0.208 91 K C 2.112 178.679 176.600 -0.055 0.000 1.048 91 K CA 1.225 57.489 56.287 -0.040 0.000 0.932 91 K CB -0.588 31.892 32.500 -0.033 0.000 0.715 91 K HN 0.315 nan 8.250 nan 0.000 0.437 92 L N 2.359 123.549 121.223 -0.056 0.000 2.081 92 L HA -0.215 4.127 4.340 0.002 0.000 0.212 92 L C 2.239 179.056 176.870 -0.089 0.000 1.080 92 L CA 1.812 56.606 54.840 -0.077 0.000 0.754 92 L CB -0.495 41.527 42.059 -0.062 0.000 0.893 92 L HN 0.241 nan 8.230 nan 0.000 0.433 93 E N -0.645 119.516 120.200 -0.066 0.000 2.028 93 E HA -0.238 4.114 4.350 0.002 0.000 0.191 93 E C 2.302 178.860 176.600 -0.071 0.000 0.988 93 E CA 1.445 57.808 56.400 -0.061 0.000 0.799 93 E CB -0.301 29.374 29.700 -0.043 0.000 0.755 93 E HN 0.586 nan 8.360 nan 0.000 0.447 94 L N 0.823 122.008 121.223 -0.064 0.000 2.012 94 L HA -0.194 4.147 4.340 0.002 0.000 0.210 94 L C 2.486 179.307 176.870 -0.082 0.000 1.073 94 L CA 1.879 56.681 54.840 -0.063 0.000 0.748 94 L CB -0.589 41.439 42.059 -0.052 0.000 0.891 94 L HN 0.289 nan 8.230 nan 0.000 0.431 95 T N -0.171 114.318 114.554 -0.109 0.000 2.699 95 T HA -0.240 4.111 4.350 0.002 0.000 0.268 95 T C 1.545 176.057 174.700 -0.315 0.000 1.036 95 T CA 2.071 64.064 62.100 -0.179 0.000 1.147 95 T CB -0.419 68.329 68.868 -0.200 0.000 0.862 95 T HN 0.490 nan 8.240 nan 0.000 0.446 96 N N 0.068 118.612 118.700 -0.260 0.000 2.244 96 N HA -0.052 4.689 4.740 0.002 0.000 0.183 96 N C 1.990 177.437 175.510 -0.105 0.000 1.016 96 N CA 0.745 53.655 53.050 -0.233 0.000 0.866 96 N CB 0.050 38.450 38.487 -0.144 0.000 0.980 96 N HN 0.388 nan 8.380 nan 0.000 0.430 97 K N 0.776 121.132 120.400 -0.073 0.000 2.001 97 K HA -0.116 4.206 4.320 0.002 0.000 0.208 97 K C 1.988 178.600 176.600 0.019 0.000 1.048 97 K CA 0.773 57.039 56.287 -0.036 0.000 0.932 97 K CB -0.348 32.124 32.500 -0.047 0.000 0.715 97 K HN 0.058 nan 8.250 nan 0.000 0.437 98 L N 1.451 122.693 121.223 0.032 0.000 2.089 98 L HA -0.249 4.092 4.340 0.002 0.000 0.213 98 L C 2.076 179.086 176.870 0.234 0.000 1.079 98 L CA 1.859 56.775 54.840 0.128 0.000 0.758 98 L CB -0.552 41.577 42.059 0.116 0.000 0.891 98 L HN 0.289 nan 8.230 nan 0.000 0.433 99 H N -1.093 117.977 119.070 0.000 0.000 2.256 99 H HA -0.134 4.423 4.556 0.002 0.000 0.299 99 H C 2.160 177.435 175.328 -0.089 0.000 1.071 99 H CA 0.852 56.882 56.048 -0.030 0.000 1.280 99 H CB -0.166 29.568 29.762 -0.046 0.000 1.370 99 H HN 0.540 nan 8.280 nan 0.000 0.490 100 A N 1.514 124.317 122.820 -0.028 0.000 1.896 100 A HA -0.285 4.036 4.320 0.002 0.000 0.220 100 A C 2.237 179.661 177.584 -0.265 0.000 1.206 100 A CA 2.063 53.877 52.037 -0.371 0.000 0.647 100 A CB -1.234 17.497 19.000 -0.449 0.000 0.828 100 A HN 0.475 nan 8.150 nan 0.000 0.455 101 F N 2.011 121.838 119.950 -0.205 0.000 2.091 101 F HA -0.260 4.268 4.527 0.002 0.000 0.299 101 F C 2.820 178.555 175.800 -0.109 0.000 1.103 101 F CA 2.314 60.230 58.000 -0.140 0.000 1.228 101 F CB -0.614 38.338 39.000 -0.080 0.000 0.984 101 F HN 0.340 nan 8.300 nan 0.000 0.477 102 S N 0.804 116.439 115.700 -0.108 0.000 2.423 102 S HA -0.213 4.258 4.470 0.002 0.000 0.231 102 S C 1.729 176.210 174.600 -0.198 0.000 1.014 102 S CA 1.209 59.292 58.200 -0.194 0.000 0.965 102 S CB -0.981 62.183 63.200 -0.059 0.000 0.785 102 S HN 0.603 nan 8.310 nan 0.000 0.495 103 M N -0.831 118.668 119.600 -0.168 0.000 2.530 103 M HA 0.543 5.024 4.480 0.002 0.000 0.231 103 M C 1.389 177.642 176.300 -0.078 0.000 1.180 103 M CA 0.446 55.690 55.300 -0.093 0.000 0.985 103 M CB -0.117 32.480 32.600 -0.005 0.000 1.623 103 M HN 0.451 nan 8.290 nan 0.000 0.475 104 G N 1.679 110.371 108.800 -0.179 0.000 2.254 104 G HA2 -0.277 3.684 3.960 0.002 0.000 0.225 104 G HA3 -0.277 3.684 3.960 0.002 0.000 0.225 104 G C 0.173 175.003 174.900 -0.118 0.000 1.003 104 G CA 0.158 45.189 45.100 -0.115 0.000 0.622 104 G HN 0.575 nan 8.290 nan 0.000 0.507 105 K N 1.665 121.892 120.400 -0.289 0.000 2.477 105 K HA 0.118 4.439 4.320 0.002 0.000 0.275 105 K C 0.181 176.735 176.600 -0.078 0.000 1.054 105 K CA 0.488 56.606 56.287 -0.282 0.000 1.135 105 K CB 0.253 32.289 32.500 -0.773 0.000 0.854 105 K HN 0.107 nan 8.250 nan 0.000 0.484 106 K N 2.559 122.974 120.400 0.024 0.000 2.118 106 K HA 0.131 4.453 4.320 0.002 0.000 0.267 106 K C -0.269 176.367 176.600 0.060 0.000 0.991 106 K CA -0.489 55.830 56.287 0.052 0.000 0.916 106 K CB 1.583 34.123 32.500 0.067 0.000 1.041 106 K HN 0.554 nan 8.250 nan 0.000 0.455 107 S N 0.861 116.600 115.700 0.065 0.000 2.784 107 S HA 0.042 4.513 4.470 0.002 0.000 0.322 107 S C 1.336 175.966 174.600 0.049 0.000 1.234 107 S CA 1.175 59.407 58.200 0.053 0.000 1.064 107 S CB -0.481 62.747 63.200 0.047 0.000 0.787 107 S HN 0.830 nan 8.310 nan 0.000 0.506 108 G N 3.381 112.209 108.800 0.047 0.000 2.205 108 G HA2 -0.304 3.657 3.960 0.002 0.000 0.269 108 G HA3 -0.304 3.657 3.960 0.002 0.000 0.269 108 G C -0.046 174.887 174.900 0.055 0.000 0.977 108 G CA 0.689 45.816 45.100 0.046 0.000 0.652 108 G HN 0.621 nan 8.290 nan 0.000 0.539 109 K N 0.829 121.271 120.400 0.070 0.000 2.164 109 K HA 0.433 4.754 4.320 0.002 0.000 0.258 109 K C 0.739 177.399 176.600 0.099 0.000 0.951 109 K CA -0.681 55.650 56.287 0.074 0.000 0.844 109 K CB 1.462 34.011 32.500 0.080 0.000 1.099 109 K HN 0.480 nan 8.250 nan 0.000 0.435 110 K N 1.600 122.021 120.400 0.035 0.000 2.344 110 K HA 0.136 4.457 4.320 0.002 0.000 0.260 110 K C -0.372 176.165 176.600 -0.104 0.000 0.988 110 K CA 0.004 56.260 56.287 -0.053 0.000 0.909 110 K CB 0.081 32.448 32.500 -0.221 0.000 0.968 110 K HN 0.512 nan 8.250 nan 0.000 0.505 111 F N -1.889 117.798 119.950 -0.439 0.000 2.601 111 F HA 0.582 5.110 4.527 0.002 0.000 0.309 111 F C -1.482 173.948 175.800 -0.617 0.000 1.089 111 F CA -1.589 56.139 58.000 -0.454 0.000 0.940 111 F CB 0.999 39.944 39.000 -0.092 0.000 1.273 111 F HN 0.281 nan 8.300 nan 0.000 0.450 112 F N 1.837 121.862 119.950 0.125 0.000 2.432 112 F HA 0.810 5.338 4.527 0.002 0.000 0.329 112 F C -0.253 175.635 175.800 0.147 0.000 1.076 112 F CA -1.241 56.766 58.000 0.012 0.000 1.018 112 F CB 1.863 40.861 39.000 -0.002 0.000 1.201 112 F HN 0.406 nan 8.300 nan 0.000 0.489 113 V N 0.584 120.642 119.914 0.241 0.000 2.971 113 V HA 0.719 4.840 4.120 0.002 0.000 0.309 113 V C -0.539 175.615 176.094 0.100 0.000 1.130 113 V CA -0.629 61.808 62.300 0.229 0.000 0.964 113 V CB 2.159 34.199 31.823 0.361 0.000 1.029 113 V HN 0.875 nan 8.190 nan 0.000 0.427 114 T N 1.157 115.705 114.554 -0.010 0.000 2.868 114 T HA 0.392 4.743 4.350 0.002 0.000 0.306 114 T C 0.039 174.588 174.700 -0.252 0.000 1.224 114 T CA -0.140 61.870 62.100 -0.149 0.000 1.012 114 T CB 1.679 70.386 68.868 -0.268 0.000 1.221 114 T HN 0.903 nan 8.240 nan 0.000 0.499 115 N N 1.220 119.813 118.700 -0.177 0.000 2.282 115 N HA 0.113 4.854 4.740 0.002 0.000 0.185 115 N C 0.688 176.207 175.510 0.015 0.000 1.099 115 N CA 0.512 53.529 53.050 -0.055 0.000 0.878 115 N CB -0.199 38.299 38.487 0.018 0.000 0.993 115 N HN 0.808 nan 8.380 nan 0.000 0.481 116 H N -1.597 117.503 119.070 0.049 0.000 3.863 116 H HA -0.168 4.390 4.556 0.002 0.000 0.160 116 H C -0.547 174.805 175.328 0.040 0.000 0.870 116 H CA 1.078 57.154 56.048 0.045 0.000 1.247 116 H CB -1.517 28.266 29.762 0.036 0.000 0.921 116 H HN 0.570 nan 8.280 nan 0.000 0.421 117 E N 2.981 123.248 120.200 0.111 0.000 2.406 117 E HA 0.029 4.380 4.350 0.002 0.000 0.258 117 E C 0.259 176.898 176.600 0.066 0.000 1.043 117 E CA -0.185 56.259 56.400 0.074 0.000 0.929 117 E CB 0.437 30.163 29.700 0.044 0.000 0.969 117 E HN 0.137 nan 8.360 nan 0.000 0.462 118 R N 5.030 125.569 120.500 0.065 0.000 2.490 118 R HA 0.341 4.683 4.340 0.002 0.000 0.280 118 R C 0.371 176.701 176.300 0.049 0.000 1.077 118 R CA 0.130 56.271 56.100 0.068 0.000 1.065 118 R CB 0.652 30.970 30.300 0.031 0.000 1.003 118 R HN 0.651 nan 8.270 nan 0.000 0.470 119 M N -0.199 119.442 119.600 0.069 0.000 2.949 119 M HA 0.509 4.990 4.480 0.002 0.000 0.270 119 M C -3.020 173.286 176.300 0.010 0.000 1.221 119 M CA -2.265 53.047 55.300 0.021 0.000 0.818 119 M CB 2.188 34.771 32.600 -0.028 0.000 1.635 119 M HN 0.075 nan 8.290 nan 0.000 0.492 120 P HA 0.205 nan 4.420 nan 0.000 0.274 120 P C -0.128 176.969 177.300 -0.339 0.000 1.260 120 P CA -0.376 62.692 63.100 -0.054 0.000 0.793 120 P CB 0.377 32.076 31.700 -0.001 0.000 1.048 121 F N 1.557 121.132 119.950 -0.625 0.000 2.031 121 F HA -0.228 4.300 4.527 0.002 0.000 0.295 121 F C 2.387 177.974 175.800 -0.355 0.000 1.133 121 F CA 2.600 60.138 58.000 -0.770 0.000 1.188 121 F CB -1.310 37.429 39.000 -0.434 0.000 0.974 121 F HN 0.324 nan 8.300 nan 0.000 0.473 122 S N 0.317 115.863 115.700 -0.257 0.000 2.421 122 S HA -0.297 4.174 4.470 0.002 0.000 0.239 122 S C 1.975 176.397 174.600 -0.296 0.000 1.054 122 S CA 1.578 59.614 58.200 -0.274 0.000 1.035 122 S CB -0.697 62.450 63.200 -0.089 0.000 0.840 122 S HN 0.381 nan 8.310 nan 0.000 0.475 123 K N 1.177 121.426 120.400 -0.252 0.000 2.031 123 K HA 0.191 4.512 4.320 0.002 0.000 0.205 123 K C 2.360 178.815 176.600 -0.241 0.000 1.049 123 K CA 1.147 57.317 56.287 -0.196 0.000 0.939 123 K CB -1.413 31.006 32.500 -0.134 0.000 0.717 123 K HN 0.422 nan 8.250 nan 0.000 0.438 124 V N 2.303 122.021 119.914 -0.326 0.000 2.380 124 V HA -0.251 3.870 4.120 0.002 0.000 0.251 124 V C 2.408 178.297 176.094 -0.342 0.000 1.063 124 V CA 1.701 63.818 62.300 -0.305 0.000 1.055 124 V CB -0.445 31.169 31.823 -0.350 0.000 0.657 124 V HN 0.328 nan 8.190 nan 0.000 0.455 125 K N -0.033 120.059 120.400 -0.514 0.000 2.026 125 K HA -0.128 4.193 4.320 0.002 0.000 0.208 125 K C 2.341 178.793 176.600 -0.247 0.000 1.048 125 K CA 1.527 57.548 56.287 -0.442 0.000 0.929 125 K CB -0.389 31.766 32.500 -0.575 0.000 0.713 125 K HN 0.482 nan 8.250 nan 0.000 0.439 126 A N 1.368 124.062 122.820 -0.210 0.000 1.930 126 A HA -0.143 4.179 4.320 0.002 0.000 0.217 126 A C 2.028 179.552 177.584 -0.099 0.000 1.175 126 A CA 1.025 52.984 52.037 -0.129 0.000 0.627 126 A CB -0.468 18.468 19.000 -0.107 0.000 0.815 126 A HN 0.254 nan 8.150 nan 0.000 0.443 127 L N 0.099 121.257 121.223 -0.109 0.000 1.994 127 L HA -0.160 4.181 4.340 0.002 0.000 0.208 127 L C 2.360 179.202 176.870 -0.046 0.000 1.071 127 L CA 2.268 57.067 54.840 -0.068 0.000 0.745 127 L CB -1.284 40.734 42.059 -0.069 0.000 0.892 127 L HN 0.439 nan 8.230 nan 0.000 0.431 128 c N -0.911 117.641 118.600 -0.080 0.000 2.419 128 c HA -0.101 4.471 4.570 0.002 0.000 0.281 128 c C 3.208 177.275 174.090 -0.038 0.000 1.336 128 c CA 1.101 57.388 56.329 -0.070 0.000 1.770 128 c CB -1.281 41.138 42.510 -0.151 0.000 1.929 128 c HN 0.764 nan 8.230 nan 0.000 0.509 129 S N 0.293 115.961 115.700 -0.054 0.000 2.357 129 S HA -0.168 4.303 4.470 0.002 0.000 0.221 129 S C 1.977 176.577 174.600 0.000 0.000 1.031 129 S CA 1.452 59.633 58.200 -0.032 0.000 0.982 129 S CB -0.446 62.724 63.200 -0.050 0.000 0.853 129 S HN 0.724 nan 8.310 nan 0.000 0.458 130 E N 0.207 120.404 120.200 -0.005 0.000 2.219 130 E HA -0.133 4.218 4.350 0.002 0.000 0.198 130 E C 1.318 177.938 176.600 0.033 0.000 0.998 130 E CA 1.016 57.421 56.400 0.007 0.000 0.818 130 E CB -0.117 29.583 29.700 -0.001 0.000 0.741 130 E HN 0.571 nan 8.360 nan 0.000 0.477 131 L N -0.276 120.988 121.223 0.069 0.000 2.607 131 L HA 0.216 4.557 4.340 0.002 0.000 0.228 131 L C 0.357 177.334 176.870 0.178 0.000 1.123 131 L CA -0.263 54.651 54.840 0.124 0.000 0.890 131 L CB 0.239 42.429 42.059 0.217 0.000 1.103 131 L HN -0.000 nan 8.230 nan 0.000 0.468 132 R N 0.761 121.334 120.500 0.121 0.000 3.332 132 R HA -0.149 4.192 4.340 0.002 0.000 0.263 132 R C -0.003 176.413 176.300 0.193 0.000 1.053 132 R CA 0.780 56.948 56.100 0.113 0.000 0.705 132 R CB -1.770 28.581 30.300 0.084 0.000 1.166 132 R HN 0.551 nan 8.270 nan 0.000 0.427 133 G N -2.188 106.686 108.800 0.122 0.000 3.021 133 G HA2 0.777 4.739 3.960 0.002 0.000 0.290 133 G HA3 0.777 4.739 3.960 0.002 0.000 0.290 133 G C -0.824 173.928 174.900 -0.247 0.000 1.291 133 G CA 0.152 45.159 45.100 -0.154 0.000 0.834 133 G HN 0.338 nan 8.290 nan 0.000 0.564 134 T N -2.525 111.789 114.554 -0.400 0.000 2.843 134 T HA 0.551 4.903 4.350 0.002 0.000 0.302 134 T C -0.598 173.970 174.700 -0.220 0.000 1.232 134 T CA -0.621 61.340 62.100 -0.232 0.000 1.009 134 T CB 1.446 70.227 68.868 -0.144 0.000 1.254 134 T HN 0.616 nan 8.240 nan 0.000 0.504 135 V N 1.853 121.696 119.914 -0.119 0.000 2.540 135 V HA 0.395 4.516 4.120 0.002 0.000 0.297 135 V C 1.370 177.467 176.094 0.005 0.000 1.024 135 V CA -0.234 62.035 62.300 -0.052 0.000 1.105 135 V CB -0.294 31.541 31.823 0.020 0.000 0.938 135 V HN 1.255 nan 8.190 nan 0.000 0.482 136 A N 7.100 129.942 122.820 0.036 0.000 2.591 136 A HA 0.240 4.561 4.320 0.002 0.000 0.244 136 A C -0.079 177.553 177.584 0.080 0.000 1.031 136 A CA 0.561 52.682 52.037 0.139 0.000 0.767 136 A CB -0.391 18.677 19.000 0.114 0.000 0.942 136 A HN 0.762 nan 8.150 nan 0.000 0.514 137 I N 5.536 126.208 120.570 0.171 0.000 2.476 137 I HA 0.256 4.427 4.170 0.002 0.000 0.281 137 I C -2.268 173.953 176.117 0.174 0.000 1.040 137 I CA -2.051 59.337 61.300 0.146 0.000 1.094 137 I CB 2.478 40.622 38.000 0.239 0.000 1.219 137 I HN 0.502 nan 8.210 nan 0.000 0.450 138 P HA 0.157 nan 4.420 nan 0.000 0.276 138 P C -0.159 177.257 177.300 0.193 0.000 1.243 138 P CA -0.344 62.822 63.100 0.109 0.000 0.768 138 P CB 1.154 32.960 31.700 0.176 0.000 0.856 139 R N 2.655 123.182 120.500 0.046 0.000 2.393 139 R HA 0.171 4.512 4.340 0.002 0.000 0.244 139 R C 0.328 176.453 176.300 -0.292 0.000 0.920 139 R CA 0.059 56.178 56.100 0.031 0.000 1.076 139 R CB -0.340 29.985 30.300 0.042 0.000 1.119 139 R HN 0.741 nan 8.270 nan 0.000 0.524 140 N N -3.659 114.546 118.700 -0.825 0.000 3.386 140 N HA 0.036 4.777 4.740 0.002 0.000 0.305 140 N C 0.100 174.972 175.510 -1.063 0.000 1.380 140 N CA -0.026 52.230 53.050 -1.324 0.000 0.832 140 N CB -0.225 37.999 38.487 -0.438 0.000 1.714 140 N HN -0.227 nan 8.380 nan 0.000 0.419 141 A N -0.207 122.332 122.820 -0.468 0.000 1.855 141 A HA -0.095 4.226 4.320 0.002 0.000 0.215 141 A C 1.795 179.347 177.584 -0.053 0.000 1.191 141 A CA 2.065 54.048 52.037 -0.089 0.000 0.613 141 A CB -1.337 17.686 19.000 0.038 0.000 0.829 141 A HN 0.822 nan 8.150 nan 0.000 0.442 142 E N 0.060 120.233 120.200 -0.045 0.000 2.086 142 E HA -0.294 4.058 4.350 0.002 0.000 0.200 142 E C 1.872 178.483 176.600 0.019 0.000 1.012 142 E CA 1.861 58.263 56.400 0.003 0.000 0.812 142 E CB -0.201 29.510 29.700 0.019 0.000 0.743 142 E HN 0.758 nan 8.360 nan 0.000 0.453 143 E N -0.045 120.156 120.200 0.002 0.000 2.047 143 E HA -0.198 4.154 4.350 0.002 0.000 0.191 143 E C 2.076 178.603 176.600 -0.122 0.000 0.987 143 E CA 1.130 57.551 56.400 0.035 0.000 0.799 143 E CB -0.236 29.524 29.700 0.100 0.000 0.752 143 E HN 0.255 nan 8.360 nan 0.000 0.449 144 N N 1.100 119.761 118.700 -0.065 0.000 2.094 144 N HA -0.213 4.528 4.740 0.002 0.000 0.191 144 N C 1.587 177.077 175.510 -0.033 0.000 1.023 144 N CA 1.522 54.583 53.050 0.019 0.000 0.857 144 N CB 0.123 38.757 38.487 0.245 0.000 1.013 144 N HN 0.003 nan 8.380 nan 0.000 0.426 145 K N -0.404 119.988 120.400 -0.013 0.000 2.025 145 K HA 0.011 4.333 4.320 0.002 0.000 0.207 145 K C 2.076 178.655 176.600 -0.035 0.000 1.049 145 K CA 1.068 57.351 56.287 -0.006 0.000 0.933 145 K CB -0.269 32.242 32.500 0.018 0.000 0.714 145 K HN 0.259 nan 8.250 nan 0.000 0.438 146 A N 1.437 124.239 122.820 -0.030 0.000 1.948 146 A HA -0.197 4.124 4.320 0.002 0.000 0.220 146 A C 2.040 179.557 177.584 -0.111 0.000 1.177 146 A CA 1.539 53.592 52.037 0.026 0.000 0.636 146 A CB -0.678 18.455 19.000 0.221 0.000 0.815 146 A HN 0.239 nan 8.150 nan 0.000 0.449 147 I N -1.257 119.057 120.570 -0.427 0.000 2.500 147 I HA -0.201 3.970 4.170 0.002 0.000 0.252 147 I C 2.702 178.707 176.117 -0.187 0.000 1.142 147 I CA 1.260 62.256 61.300 -0.507 0.000 1.451 147 I CB -0.294 37.283 38.000 -0.704 0.000 1.093 147 I HN 0.503 nan 8.210 nan 0.000 0.430 148 Q N 1.196 120.925 119.800 -0.118 0.000 2.079 148 Q HA -0.217 4.125 4.340 0.002 0.000 0.200 148 Q C 1.944 177.942 176.000 -0.003 0.000 0.974 148 Q CA 1.548 57.327 55.803 -0.041 0.000 0.840 148 Q CB 0.151 28.881 28.738 -0.013 0.000 0.898 148 Q HN 0.531 nan 8.270 nan 0.000 0.430 149 E N -0.634 119.571 120.200 0.008 0.000 2.072 149 E HA -0.131 4.220 4.350 0.002 0.000 0.190 149 E C 2.049 178.688 176.600 0.064 0.000 0.982 149 E CA 1.179 57.602 56.400 0.038 0.000 0.803 149 E CB 0.171 29.898 29.700 0.046 0.000 0.755 149 E HN 0.157 nan 8.360 nan 0.000 0.453 150 V N 1.125 121.082 119.914 0.072 0.000 2.453 150 V HA -0.200 3.921 4.120 0.002 0.000 0.247 150 V C 2.157 178.315 176.094 0.106 0.000 1.048 150 V CA 1.746 64.110 62.300 0.105 0.000 1.049 150 V CB -0.326 31.583 31.823 0.143 0.000 0.672 150 V HN 0.300 nan 8.190 nan 0.000 0.457 151 A N -1.163 121.697 122.820 0.067 0.000 1.930 151 A HA -0.122 4.200 4.320 0.002 0.000 0.215 151 A C 1.643 179.314 177.584 0.144 0.000 1.176 151 A CA 1.333 53.419 52.037 0.082 0.000 0.632 151 A CB -0.245 18.773 19.000 0.030 0.000 0.819 151 A HN 0.526 nan 8.150 nan 0.000 0.445 152 K N -1.547 118.912 120.400 0.099 0.000 3.281 152 K HA -0.183 4.138 4.320 0.002 0.000 0.308 152 K C -0.632 176.012 176.600 0.073 0.000 1.218 152 K CA 1.337 57.673 56.287 0.081 0.000 0.923 152 K CB -2.022 30.529 32.500 0.086 0.000 1.222 152 K HN 0.535 nan 8.250 nan 0.000 0.440 153 T N -0.733 113.872 114.554 0.085 0.000 3.087 153 T HA 0.118 4.469 4.350 0.002 0.000 0.351 153 T C -0.988 173.763 174.700 0.085 0.000 1.520 153 T CA -0.364 61.783 62.100 0.080 0.000 1.111 153 T CB 1.803 70.728 68.868 0.095 0.000 1.353 153 T HN 0.148 nan 8.240 nan 0.000 0.481 154 S N 1.574 117.327 115.700 0.087 0.000 3.566 154 S HA 0.253 4.725 4.470 0.002 0.000 0.426 154 S C 0.124 174.811 174.600 0.144 0.000 1.154 154 S CA 0.444 58.714 58.200 0.116 0.000 0.946 154 S CB -0.666 62.689 63.200 0.259 0.000 0.666 154 S HN 1.116 nan 8.310 nan 0.000 0.494 155 A N 5.213 128.053 122.820 0.035 0.000 2.475 155 A HA 0.786 5.108 4.320 0.002 0.000 0.301 155 A C -0.649 176.928 177.584 -0.011 0.000 1.059 155 A CA -0.805 51.286 52.037 0.090 0.000 0.710 155 A CB 0.729 19.760 19.000 0.051 0.000 1.288 155 A HN 0.686 nan 8.150 nan 0.000 0.408 156 F N 0.271 120.207 119.950 -0.023 0.000 2.399 156 F HA 0.633 5.161 4.527 0.002 0.000 0.313 156 F C 0.539 176.273 175.800 -0.111 0.000 1.202 156 F CA 0.144 58.109 58.000 -0.058 0.000 1.192 156 F CB 0.655 39.749 39.000 0.158 0.000 1.256 156 F HN 0.368 nan 8.300 nan 0.000 0.558 157 L N -0.240 121.016 121.223 0.055 0.000 2.376 157 L HA 0.465 4.807 4.340 0.002 0.000 0.258 157 L C 0.535 177.449 176.870 0.072 0.000 1.013 157 L CA -1.132 53.658 54.840 -0.083 0.000 0.822 157 L CB 1.866 43.660 42.059 -0.442 0.000 1.388 157 L HN 0.674 nan 8.230 nan 0.000 0.413 158 G N 2.301 111.157 108.800 0.093 0.000 3.263 158 G HA2 0.381 4.342 3.960 0.002 0.000 0.246 158 G HA3 0.381 4.342 3.960 0.002 0.000 0.246 158 G C -0.152 174.827 174.900 0.131 0.000 0.982 158 G CA 0.285 45.502 45.100 0.194 0.000 1.897 158 G HN 0.332 nan 8.290 nan 0.000 0.624 159 I N 0.658 121.235 120.570 0.011 0.000 2.607 159 I HA 0.490 4.661 4.170 0.002 0.000 0.290 159 I C -0.401 175.699 176.117 -0.029 0.000 1.129 159 I CA -0.712 60.558 61.300 -0.051 0.000 1.042 159 I CB 2.744 40.625 38.000 -0.198 0.000 1.242 159 I HN 0.179 nan 8.210 nan 0.000 0.421 160 T N -0.177 114.388 114.554 0.018 0.000 2.885 160 T HA 0.281 4.633 4.350 0.002 0.000 0.322 160 T C -0.693 173.850 174.700 -0.261 0.000 1.387 160 T CA -0.784 61.261 62.100 -0.091 0.000 1.041 160 T CB 2.056 70.794 68.868 -0.216 0.000 1.287 160 T HN 0.712 nan 8.240 nan 0.000 0.491 161 D N 0.327 120.357 120.400 -0.617 0.000 2.463 161 D HA 0.043 4.684 4.640 0.002 0.000 0.224 161 D C 0.820 176.909 176.300 -0.351 0.000 1.174 161 D CA -0.305 53.270 54.000 -0.708 0.000 0.829 161 D CB 0.156 40.104 40.800 -1.420 0.000 0.993 161 D HN 0.885 nan 8.370 nan 0.000 0.497 162 E N 0.646 120.717 120.200 -0.215 0.000 2.333 162 E HA -0.149 4.203 4.350 0.002 0.000 0.198 162 E C 2.113 178.664 176.600 -0.081 0.000 1.007 162 E CA 1.082 57.413 56.400 -0.114 0.000 0.845 162 E CB -0.276 29.392 29.700 -0.054 0.000 0.766 162 E HN 0.303 nan 8.360 nan 0.000 0.507 163 V N -0.210 119.654 119.914 -0.084 0.000 2.251 163 V HA -0.058 4.064 4.120 0.002 0.000 0.237 163 V C 1.235 177.293 176.094 -0.060 0.000 1.040 163 V CA 1.173 63.443 62.300 -0.050 0.000 1.005 163 V CB -0.762 31.043 31.823 -0.031 0.000 0.645 163 V HN 0.075 nan 8.190 nan 0.000 0.458 164 T N 1.760 116.267 114.554 -0.078 0.000 2.963 164 T HA 0.398 4.749 4.350 0.002 0.000 0.343 164 T C -0.406 174.228 174.700 -0.111 0.000 1.146 164 T CA -0.139 61.919 62.100 -0.070 0.000 1.016 164 T CB 0.817 69.660 68.868 -0.042 0.000 1.046 164 T HN 0.595 nan 8.240 nan 0.000 0.496 165 E N 2.193 122.329 120.200 -0.107 0.000 2.820 165 E HA 0.190 4.541 4.350 0.002 0.000 0.251 165 E C 1.382 177.917 176.600 -0.109 0.000 0.944 165 E CA 1.620 57.944 56.400 -0.127 0.000 0.955 165 E CB -0.568 29.085 29.700 -0.078 0.000 0.904 165 E HN 0.877 nan 8.360 nan 0.000 0.513 166 G N 3.594 112.306 108.800 -0.146 0.000 2.284 166 G HA2 -0.303 3.658 3.960 0.002 0.000 0.216 166 G HA3 -0.303 3.658 3.960 0.002 0.000 0.216 166 G C 0.161 175.064 174.900 0.006 0.000 1.009 166 G CA 0.184 45.257 45.100 -0.044 0.000 0.625 166 G HN 0.675 nan 8.290 nan 0.000 0.501 167 Q N 0.456 120.211 119.800 -0.076 0.000 2.381 167 Q HA 0.660 5.001 4.340 0.002 0.000 0.263 167 Q C -0.906 175.066 176.000 -0.046 0.000 1.030 167 Q CA -0.918 54.898 55.803 0.022 0.000 0.772 167 Q CB 0.371 29.119 28.738 0.017 0.000 1.232 167 Q HN 0.134 nan 8.270 nan 0.000 0.476 168 F N 3.699 123.677 119.950 0.046 0.000 2.427 168 F HA 0.337 4.865 4.527 0.002 0.000 0.352 168 F C 0.304 176.110 175.800 0.011 0.000 1.100 168 F CA -0.079 57.951 58.000 0.050 0.000 1.191 168 F CB 0.725 39.811 39.000 0.143 0.000 1.128 168 F HN 0.377 nan 8.300 nan 0.000 0.533 169 M N 3.450 123.109 119.600 0.099 0.000 2.535 169 M HA 0.349 4.831 4.480 0.002 0.000 0.314 169 M C -0.877 175.478 176.300 0.092 0.000 1.153 169 M CA -1.065 54.298 55.300 0.106 0.000 0.924 169 M CB 1.647 34.310 32.600 0.104 0.000 1.710 169 M HN 0.395 nan 8.290 nan 0.000 0.451 170 Y N -0.001 120.373 120.300 0.124 0.000 2.326 170 Y HA 0.173 4.724 4.550 0.002 0.000 0.333 170 Y C 1.741 177.698 175.900 0.095 0.000 1.240 170 Y CA -0.372 57.793 58.100 0.108 0.000 1.365 170 Y CB 0.239 38.757 38.460 0.096 0.000 1.289 170 Y HN 0.544 nan 8.280 nan 0.000 0.548 171 V N -1.584 118.490 119.914 0.268 0.000 2.407 171 V HA -0.234 3.888 4.120 0.002 0.000 0.248 171 V C 1.608 177.787 176.094 0.142 0.000 1.055 171 V CA 2.140 64.555 62.300 0.193 0.000 1.049 171 V CB -1.580 30.355 31.823 0.186 0.000 0.662 171 V HN 0.969 nan 8.190 nan 0.000 0.455 172 T N -2.287 112.353 114.554 0.144 0.000 3.072 172 T HA 0.420 4.771 4.350 0.002 0.000 0.266 172 T C 1.103 175.844 174.700 0.068 0.000 1.127 172 T CA 0.755 62.897 62.100 0.071 0.000 1.107 172 T CB -0.659 68.221 68.868 0.020 0.000 0.910 172 T HN 1.958 nan 8.240 nan 0.000 0.513 173 G N -0.759 108.122 108.800 0.134 0.000 2.587 173 G HA2 0.461 4.422 3.960 0.002 0.000 0.686 173 G HA3 0.461 4.422 3.960 0.002 0.000 0.686 173 G C -0.013 174.978 174.900 0.151 0.000 1.236 173 G CA -0.512 44.662 45.100 0.124 0.000 0.820 173 G HN 1.888 nan 8.290 nan 0.000 0.645 174 G N -0.343 108.558 108.800 0.169 0.000 2.592 174 G HA2 0.392 4.353 3.960 0.002 0.000 0.684 174 G HA3 0.392 4.353 3.960 0.002 0.000 0.684 174 G C -0.217 174.880 174.900 0.329 0.000 1.291 174 G CA 0.531 45.748 45.100 0.196 0.000 0.891 174 G HN 1.470 nan 8.290 nan 0.000 0.544 175 R N -0.737 119.947 120.500 0.307 0.000 2.720 175 R HA 0.637 4.979 4.340 0.002 0.000 0.272 175 R C 0.270 176.825 176.300 0.425 0.000 0.991 175 R CA -1.049 55.225 56.100 0.291 0.000 1.010 175 R CB 0.806 31.218 30.300 0.186 0.000 1.141 175 R HN 0.586 nan 8.270 nan 0.000 0.494 176 L N 2.455 123.826 121.223 0.246 0.000 2.615 176 L HA -0.046 4.295 4.340 0.002 0.000 0.284 176 L C 1.059 178.128 176.870 0.330 0.000 1.237 176 L CA 1.446 56.405 54.840 0.198 0.000 0.905 176 L CB 0.848 42.996 42.059 0.148 0.000 1.149 176 L HN 0.919 nan 8.230 nan 0.000 0.499 177 T N 1.413 116.243 114.554 0.461 0.000 3.231 177 T HA 0.273 4.625 4.350 0.002 0.000 0.292 177 T C -0.376 174.537 174.700 0.355 0.000 1.001 177 T CA -0.362 61.939 62.100 0.336 0.000 0.920 177 T CB -0.325 68.718 68.868 0.291 0.000 1.140 177 T HN 0.442 nan 8.240 nan 0.000 0.525 178 Y N 1.149 121.570 120.300 0.202 0.000 2.457 178 Y HA 0.490 5.041 4.550 0.002 0.000 0.322 178 Y C -1.435 174.472 175.900 0.011 0.000 1.218 178 Y CA -0.643 57.519 58.100 0.103 0.000 1.116 178 Y CB 1.049 39.599 38.460 0.148 0.000 1.335 178 Y HN 0.336 nan 8.280 nan 0.000 0.452 179 S N 3.149 118.157 115.700 -1.154 0.000 2.671 179 S HA 0.655 5.126 4.470 0.002 0.000 0.277 179 S C -1.344 172.104 174.600 -1.921 0.000 1.165 179 S CA -0.700 56.568 58.200 -1.553 0.000 0.822 179 S CB 2.108 64.949 63.200 -0.598 0.000 1.150 179 S HN 0.793 nan 8.310 nan 0.000 0.479 180 N N -0.547 116.749 118.700 -2.340 0.000 2.570 180 N HA 0.270 5.011 4.740 0.002 0.000 0.261 180 N C -1.743 173.056 175.510 -1.185 0.000 1.540 180 N CA -0.385 51.793 53.050 -1.455 0.000 0.959 180 N CB 0.012 37.819 38.487 -1.132 0.000 1.449 180 N HN 0.676 nan 8.380 nan 0.000 0.519 181 W N 1.899 122.715 121.300 -0.806 0.000 2.034 181 W HA 0.291 4.952 4.660 0.002 0.000 0.357 181 W C 1.060 177.433 176.519 -0.243 0.000 1.326 181 W CA -0.268 56.859 57.345 -0.364 0.000 1.318 181 W CB 0.453 29.747 29.460 -0.276 0.000 1.193 181 W HN 0.114 nan 8.180 nan 0.000 0.620 182 K N 0.831 121.321 120.400 0.150 0.000 2.221 182 K HA 0.424 4.745 4.320 0.002 0.000 0.243 182 K C -0.340 176.286 176.600 0.043 0.000 0.968 182 K CA -1.118 55.201 56.287 0.054 0.000 0.846 182 K CB 1.185 33.714 32.500 0.049 0.000 1.141 182 K HN 0.184 nan 8.250 nan 0.000 0.434 183 K N 2.180 122.582 120.400 0.003 0.000 2.502 183 K HA -0.217 4.105 4.320 0.002 0.000 0.268 183 K C -0.546 176.042 176.600 -0.020 0.000 1.025 183 K CA 1.620 57.897 56.287 -0.017 0.000 1.139 183 K CB -0.275 32.215 32.500 -0.016 0.000 0.810 183 K HN 0.889 nan 8.250 nan 0.000 0.483 184 D N 0.985 121.353 120.400 -0.054 0.000 3.059 184 D HA -0.164 4.477 4.640 0.002 0.000 0.213 184 D C -0.238 176.012 176.300 -0.083 0.000 1.144 184 D CA 1.364 55.320 54.000 -0.072 0.000 0.975 184 D CB -0.210 40.560 40.800 -0.050 0.000 1.125 184 D HN 0.518 nan 8.370 nan 0.000 0.412 185 E N 0.546 120.708 120.200 -0.064 0.000 2.191 185 E HA 0.376 4.727 4.350 0.002 0.000 0.274 185 E C -2.142 174.228 176.600 -0.384 0.000 0.948 185 E CA -1.681 54.691 56.400 -0.047 0.000 0.802 185 E CB 1.731 31.545 29.700 0.189 0.000 1.137 185 E HN 0.063 nan 8.360 nan 0.000 0.397 186 P HA 0.113 nan 4.420 nan 0.000 0.275 186 P C -0.106 177.083 177.300 -0.185 0.000 1.227 186 P CA -0.209 62.641 63.100 -0.416 0.000 0.781 186 P CB 0.675 31.941 31.700 -0.723 0.000 0.906 187 N N 0.143 118.820 118.700 -0.038 0.000 2.177 187 N HA 0.008 4.749 4.740 0.002 0.000 0.218 187 N C 0.136 175.647 175.510 0.001 0.000 1.182 187 N CA -0.300 52.725 53.050 -0.041 0.000 0.882 187 N CB -0.704 37.749 38.487 -0.056 0.000 1.052 187 N HN 0.266 nan 8.380 nan 0.000 0.519 188 D N 0.713 121.153 120.400 0.067 0.000 2.730 188 D HA -0.314 4.327 4.640 0.002 0.000 0.227 188 D C -0.292 176.062 176.300 0.090 0.000 1.196 188 D CA 0.678 54.727 54.000 0.081 0.000 0.620 188 D CB -1.110 39.714 40.800 0.039 0.000 1.012 188 D HN 0.431 nan 8.370 nan 0.000 0.411 189 H N -0.193 118.892 119.070 0.025 0.000 3.025 189 H HA 0.287 4.845 4.556 0.002 0.000 0.365 189 H C 1.787 177.126 175.328 0.017 0.000 1.204 189 H CA 1.850 57.909 56.048 0.018 0.000 1.406 189 H CB 0.100 29.875 29.762 0.021 0.000 1.355 189 H HN 0.488 nan 8.280 nan 0.000 0.610 190 G N 1.968 111.122 108.800 0.590 0.000 2.685 190 G HA2 -0.383 3.578 3.960 0.002 0.000 0.329 190 G HA3 -0.383 3.578 3.960 0.002 0.000 0.329 190 G C 1.424 176.398 174.900 0.123 0.000 1.271 190 G CA 1.073 46.334 45.100 0.269 0.000 1.003 190 G HN 0.593 nan 8.290 nan 0.000 0.549 191 S N 1.411 117.159 115.700 0.081 0.000 2.527 191 S HA 0.439 4.910 4.470 0.002 0.000 0.222 191 S C 0.846 175.474 174.600 0.047 0.000 0.985 191 S CA 1.681 59.912 58.200 0.051 0.000 0.921 191 S CB -0.203 63.020 63.200 0.038 0.000 0.772 191 S HN 2.228 nan 8.310 nan 0.000 0.529 192 G N 0.789 109.628 108.800 0.064 0.000 2.351 192 G HA2 0.178 4.139 3.960 0.002 0.000 0.472 192 G HA3 0.178 4.139 3.960 0.002 0.000 0.472 192 G C -1.745 173.193 174.900 0.063 0.000 1.570 192 G CA -0.982 44.151 45.100 0.054 0.000 0.921 192 G HN 0.150 nan 8.290 nan 0.000 0.674 193 E N 0.754 120.999 120.200 0.074 0.000 2.255 193 E HA 0.410 4.762 4.350 0.002 0.000 0.256 193 E C -0.883 175.769 176.600 0.086 0.000 0.887 193 E CA -0.747 55.705 56.400 0.086 0.000 0.782 193 E CB 1.844 31.616 29.700 0.119 0.000 1.214 193 E HN 0.349 nan 8.360 nan 0.000 0.417 194 D N 1.134 121.554 120.400 0.034 0.000 2.431 194 D HA 0.123 4.764 4.640 0.002 0.000 0.213 194 D C -0.356 175.930 176.300 -0.022 0.000 1.130 194 D CA 0.126 54.100 54.000 -0.044 0.000 0.834 194 D CB 0.405 41.142 40.800 -0.106 0.000 0.985 194 D HN 0.213 nan 8.370 nan 0.000 0.504 195 c N 0.491 119.102 118.600 0.018 0.000 2.454 195 c HA 0.647 5.219 4.570 0.002 0.000 0.336 195 c C 0.119 174.162 174.090 -0.079 0.000 1.189 195 c CA -0.685 55.594 56.329 -0.084 0.000 1.877 195 c CB 1.877 44.354 42.510 -0.054 0.000 2.348 195 c HN -0.071 nan 8.230 nan 0.000 0.508 196 V N 2.697 122.495 119.914 -0.193 0.000 2.513 196 V HA 0.711 4.832 4.120 0.002 0.000 0.299 196 V C 0.143 175.904 176.094 -0.556 0.000 1.035 196 V CA -0.199 61.890 62.300 -0.353 0.000 0.889 196 V CB 1.932 33.461 31.823 -0.491 0.000 0.988 196 V HN 1.027 nan 8.190 nan 0.000 0.440 197 T N 2.264 116.454 114.554 -0.606 0.000 2.879 197 T HA 0.600 4.952 4.350 0.002 0.000 0.290 197 T C -0.564 173.854 174.700 -0.469 0.000 0.993 197 T CA -0.433 61.290 62.100 -0.627 0.000 0.975 197 T CB 1.405 69.753 68.868 -0.867 0.000 0.981 197 T HN 0.602 nan 8.240 nan 0.000 0.439 198 I N 4.984 125.296 120.570 -0.431 0.000 2.556 198 I HA 0.439 4.610 4.170 0.002 0.000 0.284 198 I C 0.350 176.388 176.117 -0.132 0.000 1.114 198 I CA -0.240 60.895 61.300 -0.275 0.000 1.418 198 I CB 0.306 38.160 38.000 -0.243 0.000 1.394 198 I HN 0.753 nan 8.210 nan 0.000 0.552 199 V N 4.200 124.087 119.914 -0.045 0.000 4.198 199 V HA 0.504 4.625 4.120 0.002 0.000 0.288 199 V C 0.022 176.123 176.094 0.012 0.000 1.363 199 V CA -0.712 61.578 62.300 -0.018 0.000 0.908 199 V CB 0.528 32.343 31.823 -0.014 0.000 1.293 199 V HN 0.652 nan 8.190 nan 0.000 0.463 200 D N 1.132 121.543 120.400 0.017 0.000 2.424 200 D HA 0.185 4.826 4.640 0.002 0.000 0.244 200 D C 0.455 176.768 176.300 0.021 0.000 1.134 200 D CA 1.121 55.133 54.000 0.019 0.000 0.881 200 D CB 0.172 40.983 40.800 0.018 0.000 1.191 200 D HN 0.743 nan 8.370 nan 0.000 0.445 201 N N 2.103 120.815 118.700 0.020 0.000 2.979 201 N HA -0.186 4.555 4.740 0.002 0.000 0.234 201 N C 0.967 176.493 175.510 0.026 0.000 0.938 201 N CA 1.032 54.093 53.050 0.018 0.000 0.961 201 N CB -1.269 37.224 38.487 0.011 0.000 1.089 201 N HN 0.714 nan 8.380 nan 0.000 0.576 202 G N -0.100 108.723 108.800 0.039 0.000 2.184 202 G HA2 -0.328 3.633 3.960 0.002 0.000 0.264 202 G HA3 -0.328 3.633 3.960 0.002 0.000 0.264 202 G C 0.246 175.225 174.900 0.132 0.000 0.975 202 G CA 0.752 45.894 45.100 0.070 0.000 0.642 202 G HN 0.391 nan 8.290 nan 0.000 0.536 203 L N -1.114 120.159 121.223 0.083 0.000 2.476 203 L HA 0.509 4.850 4.340 0.002 0.000 0.255 203 L C 0.982 178.004 176.870 0.253 0.000 1.218 203 L CA -0.522 54.362 54.840 0.074 0.000 0.819 203 L CB 0.176 42.244 42.059 0.016 0.000 1.119 203 L HN 0.133 nan 8.230 nan 0.000 0.485 204 W N 0.233 121.389 121.300 -0.241 0.000 2.576 204 W HA 0.509 5.170 4.660 0.002 0.000 0.360 204 W C -0.212 176.200 176.519 -0.178 0.000 1.109 204 W CA -0.897 56.219 57.345 -0.380 0.000 1.237 204 W CB 0.644 29.565 29.460 -0.898 0.000 1.369 204 W HN 0.363 nan 8.180 nan 0.000 0.609 205 N N 0.851 119.574 118.700 0.038 0.000 2.647 205 N HA 0.126 4.868 4.740 0.002 0.000 0.259 205 N C -1.868 173.675 175.510 0.056 0.000 1.098 205 N CA -0.433 52.697 53.050 0.133 0.000 0.984 205 N CB 1.082 39.597 38.487 0.046 0.000 1.683 205 N HN 0.302 nan 8.380 nan 0.000 0.501 206 D N 2.234 122.777 120.400 0.238 0.000 2.302 206 D HA 0.506 5.147 4.640 0.002 0.000 0.248 206 D C -0.277 176.048 176.300 0.042 0.000 1.094 206 D CA -0.128 53.980 54.000 0.181 0.000 0.897 206 D CB 1.331 42.354 40.800 0.371 0.000 1.200 206 D HN 0.465 nan 8.370 nan 0.000 0.429 207 I N -0.381 120.159 120.570 -0.051 0.000 3.102 207 I HA 0.287 4.458 4.170 0.002 0.000 0.310 207 I C -0.644 175.465 176.117 -0.014 0.000 1.246 207 I CA -0.707 60.553 61.300 -0.066 0.000 0.979 207 I CB 2.192 40.065 38.000 -0.211 0.000 1.267 207 I HN 0.428 nan 8.210 nan 0.000 0.451 208 S N 2.833 118.561 115.700 0.048 0.000 2.558 208 S HA 0.032 4.504 4.470 0.002 0.000 0.288 208 S C 1.248 175.954 174.600 0.177 0.000 1.318 208 S CA 0.049 58.305 58.200 0.093 0.000 1.056 208 S CB 0.182 63.438 63.200 0.093 0.000 0.853 208 S HN 0.769 nan 8.310 nan 0.000 0.505 209 c N 3.796 122.508 118.600 0.187 0.000 2.432 209 c HA -0.002 4.569 4.570 0.002 0.000 0.282 209 c C 2.637 176.923 174.090 0.327 0.000 1.388 209 c CA 0.194 56.713 56.329 0.317 0.000 1.777 209 c CB -1.367 41.257 42.510 0.190 0.000 1.882 209 c HN 0.873 nan 8.230 nan 0.000 0.520 210 Q N 1.271 121.201 119.800 0.217 0.000 2.167 210 Q HA 0.177 4.519 4.340 0.002 0.000 0.202 210 Q C 1.415 177.540 176.000 0.209 0.000 0.970 210 Q CA 0.966 56.870 55.803 0.169 0.000 0.855 210 Q CB -0.535 28.268 28.738 0.109 0.000 0.911 210 Q HN 0.707 nan 8.270 nan 0.000 0.438 211 A N -0.154 122.828 122.820 0.271 0.000 2.504 211 A HA 0.230 4.551 4.320 0.002 0.000 0.242 211 A C -0.049 177.759 177.584 0.373 0.000 1.100 211 A CA 0.209 52.413 52.037 0.279 0.000 0.786 211 A CB 0.221 19.431 19.000 0.351 0.000 1.050 211 A HN 0.181 nan 8.150 nan 0.000 0.512 212 S N 0.745 116.532 115.700 0.145 0.000 2.530 212 S HA 0.584 5.055 4.470 0.002 0.000 0.322 212 S C -0.695 173.832 174.600 -0.122 0.000 1.085 212 S CA -0.490 57.787 58.200 0.128 0.000 1.096 212 S CB 0.416 63.631 63.200 0.026 0.000 0.988 212 S HN 0.668 nan 8.310 nan 0.000 0.466 213 H N 0.441 119.811 119.070 0.499 0.000 2.865 213 H HA 0.323 4.880 4.556 0.002 0.000 0.372 213 H C -0.299 175.226 175.328 0.329 0.000 1.173 213 H CA -0.819 55.446 56.048 0.362 0.000 1.147 213 H CB 1.323 31.198 29.762 0.189 0.000 1.805 213 H HN 0.390 nan 8.280 nan 0.000 0.553 214 T N 1.613 116.350 114.554 0.305 0.000 2.849 214 T HA 0.136 4.488 4.350 0.002 0.000 0.289 214 T C 0.572 175.386 174.700 0.191 0.000 1.010 214 T CA -0.017 62.201 62.100 0.197 0.000 1.161 214 T CB -0.074 68.885 68.868 0.152 0.000 0.989 214 T HN 0.557 nan 8.240 nan 0.000 0.523 215 A N 3.897 126.774 122.820 0.094 0.000 2.328 215 A HA 0.595 4.917 4.320 0.002 0.000 0.284 215 A C -0.153 177.442 177.584 0.018 0.000 1.160 215 A CA -0.571 51.489 52.037 0.039 0.000 0.818 215 A CB 0.421 19.408 19.000 -0.021 0.000 1.087 215 A HN 0.703 nan 8.150 nan 0.000 0.504 216 V N 1.833 121.760 119.914 0.021 0.000 2.760 216 V HA 0.461 4.582 4.120 0.002 0.000 0.309 216 V C -0.366 175.719 176.094 -0.014 0.000 1.077 216 V CA -0.612 61.697 62.300 0.016 0.000 0.910 216 V CB 1.509 33.352 31.823 0.033 0.000 1.008 216 V HN 1.077 nan 8.190 nan 0.000 0.424 217 c N 3.041 121.608 118.600 -0.055 0.000 2.707 217 c HA 0.837 5.408 4.570 0.002 0.000 0.313 217 c C -0.239 173.581 174.090 -0.450 0.000 1.209 217 c CA -0.866 55.301 56.329 -0.271 0.000 1.635 217 c CB 1.537 43.803 42.510 -0.408 0.000 2.206 217 c HN 1.044 nan 8.230 nan 0.000 0.485 218 E N 0.572 120.348 120.200 -0.708 0.000 2.238 218 E HA 0.784 5.135 4.350 0.002 0.000 0.267 218 E C -1.795 174.051 176.600 -1.257 0.000 0.887 218 E CA -0.413 55.453 56.400 -0.890 0.000 0.769 218 E CB 1.353 30.734 29.700 -0.533 0.000 1.187 218 E HN 0.455 nan 8.360 nan 0.000 0.416 219 F N 0.900 120.383 119.950 -0.778 0.000 2.532 219 F HA 0.438 4.966 4.527 0.002 0.000 0.321 219 F C -2.189 173.336 175.800 -0.458 0.000 1.089 219 F CA -2.660 54.979 58.000 -0.602 0.000 0.926 219 F CB 1.528 40.065 39.000 -0.771 0.000 1.168 219 F HN 0.324 nan 8.300 nan 0.000 0.459 220 P HA 0.073 nan 4.420 nan 0.000 0.269 220 P C -0.618 176.729 177.300 0.078 0.000 1.205 220 P CA 0.066 63.159 63.100 -0.012 0.000 0.780 220 P CB 0.455 32.169 31.700 0.023 0.000 0.858 221 A N 0.000 122.855 122.820 0.058 0.000 2.254 221 A HA 0.000 4.321 4.320 0.002 0.000 0.244 221 A CA 0.000 52.095 52.037 0.097 0.000 0.836 221 A CB 0.000 19.034 19.000 0.056 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486