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 1kwt_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 -0.001 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 74 I N 1.902 122.472 120.570 -0.001 0.000 2.151 74 I HA -0.220 3.951 4.170 0.002 0.000 0.243 74 I C 2.004 178.120 176.117 -0.002 0.000 1.080 74 I CA 2.540 63.839 61.300 -0.001 0.000 1.339 74 I CB -0.029 37.970 38.000 -0.001 0.000 1.039 74 I HN 0.834 nan 8.210 nan 0.000 0.409 75 E N -0.775 119.424 120.200 -0.001 0.000 2.204 75 E HA -0.154 4.197 4.350 0.002 0.000 0.194 75 E C 2.264 178.863 176.600 -0.002 0.000 0.989 75 E CA 1.221 57.620 56.400 -0.002 0.000 0.824 75 E CB -0.110 29.589 29.700 -0.001 0.000 0.756 75 E HN 0.388 nan 8.360 nan 0.000 0.477 76 V N 1.541 121.454 119.914 -0.002 0.000 2.379 76 V HA -0.232 3.889 4.120 0.002 0.000 0.245 76 V C 2.021 178.113 176.094 -0.002 0.000 1.044 76 V CA 1.678 63.977 62.300 -0.002 0.000 1.036 76 V CB -0.270 31.552 31.823 -0.002 0.000 0.664 76 V HN 0.173 nan 8.190 nan 0.000 0.453 77 K N -0.248 120.150 120.400 -0.002 0.000 2.148 77 K HA -0.071 4.250 4.320 0.002 0.000 0.204 77 K C 2.096 178.695 176.600 -0.002 0.000 1.050 77 K CA 1.148 57.434 56.287 -0.002 0.000 0.942 77 K CB -0.228 32.271 32.500 -0.002 0.000 0.724 77 K HN 0.343 nan 8.250 nan 0.000 0.446 78 L N 0.453 121.675 121.223 -0.002 0.000 2.056 78 L HA -0.170 4.171 4.340 0.002 0.000 0.207 78 L C 2.555 179.423 176.870 -0.002 0.000 1.078 78 L CA 1.083 55.922 54.840 -0.002 0.000 0.749 78 L CB -0.488 41.570 42.059 -0.002 0.000 0.901 78 L HN 0.211 nan 8.230 nan 0.000 0.433 79 A N 0.063 122.881 122.820 -0.002 0.000 1.930 79 A HA -0.254 4.067 4.320 0.002 0.000 0.217 79 A C 1.989 179.571 177.584 -0.003 0.000 1.175 79 A CA 2.072 54.107 52.037 -0.003 0.000 0.627 79 A CB -0.711 18.288 19.000 -0.002 0.000 0.815 79 A HN 0.506 nan 8.150 nan 0.000 0.443 80 N N -0.583 118.116 118.700 -0.003 0.000 2.142 80 N HA -0.150 4.591 4.740 0.002 0.000 0.186 80 N C 1.760 177.268 175.510 -0.003 0.000 1.023 80 N CA 1.867 54.915 53.050 -0.003 0.000 0.852 80 N CB -0.349 38.136 38.487 -0.003 0.000 0.998 80 N HN 0.501 nan 8.380 nan 0.000 0.424 81 M N 0.277 119.875 119.600 -0.003 0.000 2.117 81 M HA -0.152 4.329 4.480 0.002 0.000 0.262 81 M C 1.497 177.795 176.300 -0.003 0.000 1.065 81 M CA 1.626 56.924 55.300 -0.003 0.000 1.114 81 M CB -0.086 32.513 32.600 -0.003 0.000 1.361 81 M HN 0.209 nan 8.290 nan 0.000 0.408 82 E N 0.188 120.387 120.200 -0.003 0.000 2.077 82 E HA -0.187 4.164 4.350 0.002 0.000 0.193 82 E C 1.991 178.588 176.600 -0.004 0.000 0.989 82 E CA 1.343 57.741 56.400 -0.003 0.000 0.800 82 E CB -0.271 29.427 29.700 -0.003 0.000 0.746 82 E HN 0.675 nan 8.360 nan 0.000 0.452 83 A N 1.478 124.295 122.820 -0.004 0.000 1.930 83 A HA -0.190 4.131 4.320 0.002 0.000 0.217 83 A C 1.999 179.580 177.584 -0.005 0.000 1.175 83 A CA 1.092 53.126 52.037 -0.005 0.000 0.627 83 A CB -0.209 18.789 19.000 -0.004 0.000 0.815 83 A HN 0.067 nan 8.150 nan 0.000 0.443 84 E N 0.003 120.200 120.200 -0.005 0.000 2.072 84 E HA -0.138 4.213 4.350 0.002 0.000 0.191 84 E C 1.998 178.594 176.600 -0.005 0.000 0.985 84 E CA 1.101 57.498 56.400 -0.005 0.000 0.801 84 E CB -0.345 29.352 29.700 -0.005 0.000 0.750 84 E HN 0.727 nan 8.360 nan 0.000 0.452 85 I N 1.321 121.888 120.570 -0.005 0.000 2.252 85 I HA -0.272 3.899 4.170 0.002 0.000 0.245 85 I C 1.930 178.044 176.117 -0.005 0.000 1.102 85 I CA 1.055 62.352 61.300 -0.005 0.000 1.385 85 I CB -0.342 37.655 38.000 -0.004 0.000 1.064 85 I HN 0.100 nan 8.210 nan 0.000 0.414 86 N N -0.203 118.494 118.700 -0.005 0.000 2.244 86 N HA -0.142 4.599 4.740 0.002 0.000 0.183 86 N C 1.641 177.147 175.510 -0.007 0.000 1.016 86 N CA 1.522 54.569 53.050 -0.005 0.000 0.866 86 N CB -0.028 38.456 38.487 -0.005 0.000 0.980 86 N HN 0.279 nan 8.380 nan 0.000 0.430 87 T N 1.169 115.719 114.554 -0.007 0.000 2.777 87 T HA -0.072 4.279 4.350 0.002 0.000 0.266 87 T C 1.797 176.492 174.700 -0.009 0.000 1.040 87 T CA 0.572 62.667 62.100 -0.008 0.000 1.141 87 T CB -0.162 68.701 68.868 -0.008 0.000 0.868 87 T HN 0.076 nan 8.240 nan 0.000 0.444 88 L N 1.212 122.430 121.223 -0.008 0.000 2.056 88 L HA 0.063 4.404 4.340 0.002 0.000 0.207 88 L C 2.192 179.057 176.870 -0.009 0.000 1.078 88 L CA 1.722 56.557 54.840 -0.009 0.000 0.749 88 L CB -0.495 41.559 42.059 -0.008 0.000 0.901 88 L HN 0.095 nan 8.230 nan 0.000 0.433 89 K N -1.175 119.220 120.400 -0.008 0.000 2.057 89 K HA -0.121 4.200 4.320 0.002 0.000 0.207 89 K C 2.081 178.676 176.600 -0.008 0.000 1.049 89 K CA 1.629 57.912 56.287 -0.007 0.000 0.931 89 K CB -0.236 32.261 32.500 -0.005 0.000 0.714 89 K HN 0.277 nan 8.250 nan 0.000 0.440 90 S N 1.124 116.818 115.700 -0.009 0.000 2.383 90 S HA -0.089 4.382 4.470 0.002 0.000 0.227 90 S C 1.713 176.304 174.600 -0.014 0.000 1.026 90 S CA 1.178 59.372 58.200 -0.011 0.000 0.981 90 S CB -0.025 63.168 63.200 -0.012 0.000 0.818 90 S HN 0.277 nan 8.310 nan 0.000 0.472 91 K N 0.635 121.027 120.400 -0.013 0.000 2.103 91 K HA 0.024 4.345 4.320 0.002 0.000 0.204 91 K C 2.045 178.636 176.600 -0.015 0.000 1.052 91 K CA 0.724 57.002 56.287 -0.015 0.000 0.945 91 K CB -0.291 32.201 32.500 -0.013 0.000 0.722 91 K HN 0.179 nan 8.250 nan 0.000 0.443 92 L N 2.010 123.225 121.223 -0.014 0.000 2.093 92 L HA -0.151 4.190 4.340 0.002 0.000 0.208 92 L C 2.254 179.115 176.870 -0.014 0.000 1.085 92 L CA 1.770 56.600 54.840 -0.016 0.000 0.755 92 L CB -0.403 41.647 42.059 -0.015 0.000 0.904 92 L HN 0.185 nan 8.230 nan 0.000 0.435 93 E N -0.591 119.602 120.200 -0.012 0.000 2.110 93 E HA -0.225 4.126 4.350 0.002 0.000 0.193 93 E C 2.189 178.781 176.600 -0.013 0.000 0.988 93 E CA 1.400 57.795 56.400 -0.009 0.000 0.804 93 E CB -0.217 29.478 29.700 -0.008 0.000 0.745 93 E HN 0.610 nan 8.360 nan 0.000 0.458 94 L N 0.439 121.651 121.223 -0.018 0.000 2.056 94 L HA -0.140 4.201 4.340 0.002 0.000 0.207 94 L C 2.637 179.495 176.870 -0.019 0.000 1.078 94 L CA 1.533 56.358 54.840 -0.026 0.000 0.749 94 L CB -0.502 41.540 42.059 -0.029 0.000 0.901 94 L HN 0.228 nan 8.230 nan 0.000 0.433 95 T N -0.539 114.008 114.554 -0.012 0.000 2.746 95 T HA -0.169 4.182 4.350 0.002 0.000 0.267 95 T C 1.603 176.310 174.700 0.013 0.000 1.039 95 T CA 1.702 63.801 62.100 -0.002 0.000 1.142 95 T CB -0.372 68.490 68.868 -0.011 0.000 0.866 95 T HN 0.424 nan 8.240 nan 0.000 0.444 96 N N 0.505 119.205 118.700 -0.000 0.000 2.120 96 N HA -0.066 4.675 4.740 0.002 0.000 0.188 96 N C 1.988 177.511 175.510 0.023 0.000 1.024 96 N CA 0.900 53.956 53.050 0.010 0.000 0.852 96 N CB -0.021 38.466 38.487 -0.001 0.000 1.003 96 N HN 0.359 nan 8.380 nan 0.000 0.424 97 K N 0.564 120.962 120.400 -0.003 0.000 2.057 97 K HA -0.128 4.193 4.320 0.002 0.000 0.207 97 K C 1.963 178.550 176.600 -0.021 0.000 1.049 97 K CA 0.810 57.081 56.287 -0.025 0.000 0.931 97 K CB -0.205 32.271 32.500 -0.041 0.000 0.714 97 K HN 0.101 nan 8.250 nan 0.000 0.440 98 L N 1.060 122.280 121.223 -0.004 0.000 2.093 98 L HA -0.182 4.159 4.340 0.002 0.000 0.208 98 L C 2.406 179.313 176.870 0.061 0.000 1.085 98 L CA 1.820 56.676 54.840 0.027 0.000 0.755 98 L CB -0.687 41.380 42.059 0.014 0.000 0.904 98 L HN 0.308 nan 8.230 nan 0.000 0.435 99 H N -0.302 118.740 119.070 -0.046 0.000 2.353 99 H HA -0.106 4.451 4.556 0.002 0.000 0.300 99 H C 1.881 177.101 175.328 -0.181 0.000 1.090 99 H CA 1.565 57.567 56.048 -0.077 0.000 1.327 99 H CB 0.184 29.901 29.762 -0.075 0.000 1.383 99 H HN 0.446 nan 8.280 nan 0.000 0.508 100 A N 0.825 123.458 122.820 -0.313 0.000 1.902 100 A HA -0.180 4.141 4.320 0.002 0.000 0.217 100 A C 2.393 179.641 177.584 -0.560 0.000 1.181 100 A CA 1.360 52.924 52.037 -0.788 0.000 0.623 100 A CB -1.256 17.276 19.000 -0.780 0.000 0.818 100 A HN 0.518 nan 8.150 nan 0.000 0.443 101 F N 1.500 121.219 119.950 -0.386 0.000 2.102 101 F HA -0.156 4.371 4.527 0.001 0.000 0.298 101 F C 2.495 178.152 175.800 -0.239 0.000 1.105 101 F CA 1.949 59.794 58.000 -0.259 0.000 1.239 101 F CB -0.393 38.509 39.000 -0.163 0.000 0.991 101 F HN 0.194 nan 8.300 nan 0.000 0.474 102 S N 0.023 115.618 115.700 -0.174 0.000 2.419 102 S HA -0.134 4.337 4.470 0.002 0.000 0.233 102 S C 1.630 176.040 174.600 -0.317 0.000 1.016 102 S CA 1.138 59.194 58.200 -0.240 0.000 0.974 102 S CB -0.240 62.886 63.200 -0.123 0.000 0.786 102 S HN 0.288 nan 8.310 nan 0.000 0.492 103 M N 0.320 119.672 119.600 -0.413 0.000 2.505 103 M HA 0.256 4.737 4.480 0.002 0.000 0.230 103 M C 1.513 177.684 176.300 -0.215 0.000 1.153 103 M CA 0.251 55.365 55.300 -0.311 0.000 0.997 103 M CB -0.838 31.546 32.600 -0.361 0.000 1.606 103 M HN 0.453 nan 8.290 nan 0.000 0.481 104 G N 0.973 109.596 108.800 -0.296 0.000 2.159 104 G HA2 -0.243 3.718 3.960 0.002 0.000 0.227 104 G HA3 -0.243 3.718 3.960 0.002 0.000 0.227 104 G C 0.301 175.101 174.900 -0.167 0.000 0.986 104 G CA 0.004 44.976 45.100 -0.213 0.000 0.651 104 G HN 0.454 nan 8.290 nan 0.000 0.523 105 K N 1.141 121.383 120.400 -0.263 0.000 2.436 105 K HA 0.253 4.574 4.320 0.002 0.000 0.282 105 K C 0.292 176.852 176.600 -0.068 0.000 1.044 105 K CA 0.008 56.198 56.287 -0.163 0.000 1.028 105 K CB 0.255 32.520 32.500 -0.393 0.000 0.919 105 K HN 0.021 nan 8.250 nan 0.000 0.474 106 K N 2.203 122.602 120.400 -0.003 0.000 2.118 106 K HA 0.136 4.457 4.320 0.002 0.000 0.267 106 K C -0.227 176.396 176.600 0.038 0.000 0.991 106 K CA -0.433 55.866 56.287 0.020 0.000 0.916 106 K CB 1.495 34.011 32.500 0.027 0.000 1.041 106 K HN 0.548 nan 8.250 nan 0.000 0.455 107 S N 0.560 116.289 115.700 0.049 0.000 2.563 107 S HA 0.132 4.603 4.470 0.002 0.000 0.294 107 S C 1.249 175.869 174.600 0.032 0.000 1.279 107 S CA 0.982 59.207 58.200 0.042 0.000 1.069 107 S CB -0.122 63.101 63.200 0.039 0.000 0.828 107 S HN 0.824 nan 8.310 nan 0.000 0.497 108 G N 2.439 111.257 108.800 0.031 0.000 2.175 108 G HA2 -0.241 3.720 3.960 0.002 0.000 0.265 108 G HA3 -0.241 3.720 3.960 0.002 0.000 0.265 108 G C -0.105 174.810 174.900 0.025 0.000 0.979 108 G CA 0.275 45.391 45.100 0.026 0.000 0.663 108 G HN 0.528 nan 8.290 nan 0.000 0.533 109 K N 0.510 120.929 120.400 0.032 0.000 2.259 109 K HA 0.431 4.752 4.320 0.002 0.000 0.249 109 K C 0.656 177.265 176.600 0.015 0.000 0.942 109 K CA -0.750 55.550 56.287 0.022 0.000 0.816 109 K CB 1.839 34.358 32.500 0.031 0.000 1.155 109 K HN 0.565 nan 8.250 nan 0.000 0.428 110 K N 1.011 121.376 120.400 -0.058 0.000 2.180 110 K HA 0.376 4.697 4.320 0.002 0.000 0.251 110 K C -0.133 176.294 176.600 -0.289 0.000 1.014 110 K CA -0.365 55.837 56.287 -0.142 0.000 0.913 110 K CB 0.245 32.603 32.500 -0.237 0.000 1.008 110 K HN 0.467 nan 8.250 nan 0.000 0.490 111 F N -1.227 118.459 119.950 -0.440 0.000 2.561 111 F HA 0.665 5.192 4.527 0.001 0.000 0.321 111 F C -1.389 174.080 175.800 -0.553 0.000 1.065 111 F CA -1.521 56.179 58.000 -0.499 0.000 0.934 111 F CB 1.029 39.935 39.000 -0.157 0.000 1.215 111 F HN 0.275 nan 8.300 nan 0.000 0.471 112 F N 1.572 121.647 119.950 0.207 0.000 2.480 112 F HA 0.795 5.323 4.527 0.002 0.000 0.329 112 F C -0.495 175.424 175.800 0.198 0.000 1.091 112 F CA -1.300 56.762 58.000 0.102 0.000 0.972 112 F CB 2.033 41.070 39.000 0.063 0.000 1.150 112 F HN 0.432 nan 8.300 nan 0.000 0.467 113 V N 0.791 120.904 119.914 0.331 0.000 3.012 113 V HA 0.743 4.864 4.120 0.002 0.000 0.307 113 V C -0.615 175.563 176.094 0.141 0.000 1.166 113 V CA -0.680 61.773 62.300 0.256 0.000 0.974 113 V CB 2.239 34.266 31.823 0.340 0.000 1.040 113 V HN 0.857 nan 8.190 nan 0.000 0.428 114 T N 1.086 115.649 114.554 0.015 0.000 2.883 114 T HA 0.403 4.754 4.350 0.002 0.000 0.301 114 T C -0.087 174.500 174.700 -0.189 0.000 1.158 114 T CA -0.263 61.774 62.100 -0.105 0.000 1.007 114 T CB 1.668 70.395 68.868 -0.234 0.000 1.186 114 T HN 0.897 nan 8.240 nan 0.000 0.499 115 N N 1.615 120.245 118.700 -0.117 0.000 2.203 115 N HA 0.089 4.830 4.740 0.002 0.000 0.207 115 N C 0.333 175.861 175.510 0.029 0.000 1.130 115 N CA -0.012 53.020 53.050 -0.030 0.000 0.861 115 N CB -0.357 38.156 38.487 0.042 0.000 1.005 115 N HN 0.808 nan 8.380 nan 0.000 0.507 116 H N -1.031 118.075 119.070 0.061 0.000 3.080 116 H HA -0.171 4.386 4.556 0.002 0.000 0.254 116 H C -0.559 174.794 175.328 0.040 0.000 1.179 116 H CA 1.196 57.272 56.048 0.047 0.000 1.144 116 H CB -1.653 28.132 29.762 0.038 0.000 1.261 116 H HN 0.640 nan 8.280 nan 0.000 0.333 117 E N 1.075 121.341 120.200 0.109 0.000 2.283 117 E HA 0.370 4.721 4.350 0.002 0.000 0.278 117 E C 0.021 176.667 176.600 0.077 0.000 1.027 117 E CA -0.570 55.881 56.400 0.085 0.000 0.843 117 E CB 0.906 30.647 29.700 0.068 0.000 1.062 117 E HN 0.229 nan 8.360 nan 0.000 0.401 118 R N 4.389 124.925 120.500 0.060 0.000 2.368 118 R HA 0.506 4.847 4.340 0.002 0.000 0.302 118 R C -0.123 176.218 176.300 0.068 0.000 1.002 118 R CA -0.256 55.873 56.100 0.049 0.000 0.929 118 R CB 1.204 31.498 30.300 -0.010 0.000 1.073 118 R HN 0.577 nan 8.270 nan 0.000 0.464 119 M N 0.033 119.712 119.600 0.130 0.000 2.833 119 M HA 0.530 5.011 4.480 0.002 0.000 0.270 119 M C -2.986 173.487 176.300 0.289 0.000 1.209 119 M CA -2.554 52.836 55.300 0.149 0.000 0.826 119 M CB 2.237 34.900 32.600 0.106 0.000 1.657 119 M HN 0.149 nan 8.290 nan 0.000 0.492 120 P HA 0.128 nan 4.420 nan 0.000 0.270 120 P C -0.019 177.352 177.300 0.118 0.000 1.223 120 P CA -0.239 63.014 63.100 0.255 0.000 0.785 120 P CB 0.306 32.082 31.700 0.127 0.000 0.923 121 F N 2.438 122.146 119.950 -0.403 0.000 2.120 121 F HA -0.271 4.256 4.527 0.001 0.000 0.300 121 F C 2.237 177.848 175.800 -0.315 0.000 1.095 121 F CA 2.566 60.092 58.000 -0.790 0.000 1.249 121 F CB -0.907 37.414 39.000 -1.131 0.000 0.995 121 F HN 0.315 nan 8.300 nan 0.000 0.480 122 S N -0.115 115.448 115.700 -0.228 0.000 2.400 122 S HA -0.215 4.257 4.470 0.002 0.000 0.232 122 S C 2.009 176.468 174.600 -0.235 0.000 1.025 122 S CA 1.139 59.191 58.200 -0.246 0.000 0.993 122 S CB -0.555 62.600 63.200 -0.076 0.000 0.808 122 S HN 0.360 nan 8.310 nan 0.000 0.478 123 K N 1.086 121.397 120.400 -0.148 0.000 2.103 123 K HA 0.153 4.474 4.320 0.002 0.000 0.204 123 K C 2.295 178.822 176.600 -0.122 0.000 1.052 123 K CA 1.032 57.263 56.287 -0.093 0.000 0.945 123 K CB -0.991 31.497 32.500 -0.021 0.000 0.722 123 K HN 0.410 nan 8.250 nan 0.000 0.443 124 V N 2.032 121.849 119.914 -0.163 0.000 2.295 124 V HA -0.223 3.898 4.120 0.002 0.000 0.246 124 V C 2.335 178.276 176.094 -0.255 0.000 1.049 124 V CA 1.638 63.851 62.300 -0.145 0.000 1.024 124 V CB -0.415 31.366 31.823 -0.070 0.000 0.648 124 V HN 0.302 nan 8.190 nan 0.000 0.447 125 K N 0.269 120.384 120.400 -0.476 0.000 2.063 125 K HA -0.190 4.132 4.320 0.002 0.000 0.208 125 K C 2.325 178.786 176.600 -0.233 0.000 1.048 125 K CA 1.622 57.655 56.287 -0.423 0.000 0.928 125 K CB -0.457 31.703 32.500 -0.568 0.000 0.713 125 K HN 0.484 nan 8.250 nan 0.000 0.442 126 A N 1.649 124.353 122.820 -0.193 0.000 1.902 126 A HA -0.152 4.169 4.320 0.002 0.000 0.217 126 A C 2.131 179.669 177.584 -0.077 0.000 1.181 126 A CA 1.139 53.108 52.037 -0.113 0.000 0.623 126 A CB -0.586 18.360 19.000 -0.090 0.000 0.818 126 A HN 0.313 nan 8.150 nan 0.000 0.443 127 L N -0.483 120.697 121.223 -0.072 0.000 1.994 127 L HA -0.225 4.116 4.340 0.002 0.000 0.208 127 L C 2.579 179.435 176.870 -0.023 0.000 1.071 127 L CA 2.178 56.999 54.840 -0.032 0.000 0.745 127 L CB -0.481 41.568 42.059 -0.017 0.000 0.892 127 L HN 0.486 nan 8.230 nan 0.000 0.431 128 c N -0.555 118.008 118.600 -0.062 0.000 2.413 128 c HA -0.145 4.426 4.570 0.002 0.000 0.276 128 c C 3.014 177.057 174.090 -0.078 0.000 1.236 128 c CA 1.170 57.448 56.329 -0.086 0.000 1.735 128 c CB -1.007 41.401 42.510 -0.169 0.000 2.031 128 c HN 0.618 nan 8.230 nan 0.000 0.474 129 S N 0.134 115.783 115.700 -0.086 0.000 2.370 129 S HA -0.244 4.227 4.470 0.002 0.000 0.226 129 S C 1.835 176.425 174.600 -0.017 0.000 1.033 129 S CA 1.675 59.839 58.200 -0.061 0.000 1.011 129 S CB -0.483 62.676 63.200 -0.068 0.000 0.852 129 S HN 0.763 nan 8.310 nan 0.000 0.457 130 E N 0.639 120.834 120.200 -0.009 0.000 2.204 130 E HA -0.085 4.266 4.350 0.002 0.000 0.195 130 E C 1.239 177.865 176.600 0.045 0.000 0.990 130 E CA 0.692 57.099 56.400 0.011 0.000 0.821 130 E CB -0.058 29.646 29.700 0.006 0.000 0.750 130 E HN 0.461 nan 8.360 nan 0.000 0.477 131 L N 0.055 121.330 121.223 0.085 0.000 2.611 131 L HA 0.232 4.573 4.340 0.002 0.000 0.229 131 L C 0.350 177.378 176.870 0.264 0.000 1.137 131 L CA -0.030 54.917 54.840 0.178 0.000 0.901 131 L CB 0.014 42.254 42.059 0.302 0.000 1.098 131 L HN 0.073 nan 8.230 nan 0.000 0.456 132 R N -0.030 120.554 120.500 0.139 0.000 3.532 132 R HA -0.144 4.197 4.340 0.002 0.000 0.284 132 R C 0.344 176.709 176.300 0.109 0.000 1.140 132 R CA 0.376 56.545 56.100 0.116 0.000 0.768 132 R CB -2.173 28.202 30.300 0.125 0.000 1.252 132 R HN 0.533 nan 8.270 nan 0.000 0.454 133 G N -0.811 107.934 108.800 -0.093 0.000 3.222 133 G HA2 0.778 4.739 3.960 0.002 0.000 0.263 133 G HA3 0.778 4.739 3.960 0.002 0.000 0.263 133 G C -0.384 174.296 174.900 -0.367 0.000 1.312 133 G CA 0.271 45.040 45.100 -0.553 0.000 0.934 133 G HN 0.208 nan 8.290 nan 0.000 0.577 134 T N -3.444 110.857 114.554 -0.421 0.000 2.816 134 T HA 0.562 4.913 4.350 0.002 0.000 0.299 134 T C -0.536 174.041 174.700 -0.205 0.000 1.230 134 T CA -0.552 61.410 62.100 -0.230 0.000 1.007 134 T CB 1.208 69.993 68.868 -0.139 0.000 1.289 134 T HN 0.717 nan 8.240 nan 0.000 0.508 135 V N 1.986 121.831 119.914 -0.116 0.000 2.673 135 V HA 0.447 4.568 4.120 0.002 0.000 0.303 135 V C 1.524 177.615 176.094 -0.006 0.000 1.046 135 V CA -0.022 62.250 62.300 -0.047 0.000 1.126 135 V CB -0.162 31.676 31.823 0.025 0.000 0.934 135 V HN 1.282 nan 8.190 nan 0.000 0.487 136 A N 6.573 129.402 122.820 0.015 0.000 2.565 136 A HA 0.371 4.692 4.320 0.002 0.000 0.237 136 A C -0.161 177.437 177.584 0.024 0.000 1.053 136 A CA 0.362 52.435 52.037 0.060 0.000 0.755 136 A CB -0.302 18.698 19.000 -0.001 0.000 0.980 136 A HN 0.749 nan 8.150 nan 0.000 0.506 137 I N 4.076 124.696 120.570 0.082 0.000 2.468 137 I HA 0.278 4.449 4.170 0.002 0.000 0.284 137 I C -2.584 173.599 176.117 0.109 0.000 1.038 137 I CA -2.016 59.331 61.300 0.079 0.000 1.083 137 I CB 2.565 40.636 38.000 0.118 0.000 1.223 137 I HN 0.367 nan 8.210 nan 0.000 0.443 138 P HA 0.292 nan 4.420 nan 0.000 0.287 138 P C 0.029 177.521 177.300 0.319 0.000 1.294 138 P CA -0.554 62.668 63.100 0.204 0.000 0.776 138 P CB 0.782 32.698 31.700 0.361 0.000 0.889 139 R N 2.265 122.845 120.500 0.134 0.000 2.290 139 R HA 0.188 4.529 4.340 0.002 0.000 0.197 139 R C 0.315 176.492 176.300 -0.205 0.000 0.913 139 R CA 0.434 56.579 56.100 0.075 0.000 1.040 139 R CB -0.405 29.891 30.300 -0.006 0.000 0.992 139 R HN 0.646 nan 8.270 nan 0.000 0.500 140 N N -2.822 115.556 118.700 -0.537 0.000 3.308 140 N HA 0.201 4.942 4.740 0.002 0.000 0.276 140 N C 0.080 175.049 175.510 -0.901 0.000 1.533 140 N CA -0.099 52.307 53.050 -1.073 0.000 0.878 140 N CB 0.097 38.320 38.487 -0.440 0.000 1.566 140 N HN -0.218 nan 8.380 nan 0.000 0.546 141 A N -0.490 121.956 122.820 -0.623 0.000 1.933 141 A HA -0.161 4.160 4.320 0.002 0.000 0.218 141 A C 1.777 179.309 177.584 -0.087 0.000 1.175 141 A CA 1.892 53.816 52.037 -0.189 0.000 0.628 141 A CB -1.020 17.939 19.000 -0.068 0.000 0.814 141 A HN 0.816 nan 8.150 nan 0.000 0.444 142 E N 0.079 120.225 120.200 -0.091 0.000 2.031 142 E HA -0.234 4.117 4.350 0.002 0.000 0.193 142 E C 1.854 178.463 176.600 0.015 0.000 0.994 142 E CA 1.429 57.816 56.400 -0.022 0.000 0.800 142 E CB -0.206 29.489 29.700 -0.009 0.000 0.752 142 E HN 0.734 nan 8.360 nan 0.000 0.447 143 E N 0.137 120.345 120.200 0.014 0.000 2.110 143 E HA -0.198 4.153 4.350 0.002 0.000 0.193 143 E C 1.967 178.540 176.600 -0.045 0.000 0.988 143 E CA 1.065 57.513 56.400 0.080 0.000 0.804 143 E CB -0.160 29.620 29.700 0.134 0.000 0.745 143 E HN 0.234 nan 8.360 nan 0.000 0.458 144 N N 1.234 119.933 118.700 -0.001 0.000 2.120 144 N HA -0.188 4.553 4.740 0.002 0.000 0.188 144 N C 1.699 177.211 175.510 0.004 0.000 1.024 144 N CA 1.245 54.333 53.050 0.063 0.000 0.852 144 N CB 0.069 38.683 38.487 0.212 0.000 1.003 144 N HN -0.023 nan 8.380 nan 0.000 0.424 145 K N -0.254 120.150 120.400 0.006 0.000 2.057 145 K HA -0.022 4.299 4.320 0.002 0.000 0.206 145 K C 1.836 178.432 176.600 -0.006 0.000 1.050 145 K CA 1.133 57.424 56.287 0.007 0.000 0.935 145 K CB -0.200 32.309 32.500 0.015 0.000 0.715 145 K HN 0.225 nan 8.250 nan 0.000 0.439 146 A N 1.208 124.027 122.820 -0.002 0.000 1.933 146 A HA -0.120 4.201 4.320 0.002 0.000 0.218 146 A C 2.036 179.567 177.584 -0.089 0.000 1.175 146 A CA 1.340 53.403 52.037 0.042 0.000 0.628 146 A CB -0.481 18.656 19.000 0.229 0.000 0.814 146 A HN 0.339 nan 8.150 nan 0.000 0.444 147 I N -0.824 119.538 120.570 -0.346 0.000 2.286 147 I HA -0.258 3.913 4.170 0.002 0.000 0.245 147 I C 2.768 178.789 176.117 -0.159 0.000 1.104 147 I CA 1.558 62.594 61.300 -0.439 0.000 1.397 147 I CB -0.306 37.348 38.000 -0.577 0.000 1.072 147 I HN 0.517 nan 8.210 nan 0.000 0.417 148 Q N 0.957 120.704 119.800 -0.088 0.000 2.096 148 Q HA -0.236 4.105 4.340 0.002 0.000 0.204 148 Q C 1.994 177.995 176.000 0.002 0.000 0.982 148 Q CA 1.503 57.292 55.803 -0.025 0.000 0.850 148 Q CB 0.118 28.857 28.738 0.001 0.000 0.901 148 Q HN 0.439 nan 8.270 nan 0.000 0.422 149 E N -0.164 120.042 120.200 0.009 0.000 2.072 149 E HA -0.127 4.224 4.350 0.002 0.000 0.191 149 E C 2.190 178.826 176.600 0.060 0.000 0.985 149 E CA 1.053 57.475 56.400 0.036 0.000 0.801 149 E CB -0.216 29.509 29.700 0.042 0.000 0.750 149 E HN 0.247 nan 8.360 nan 0.000 0.452 150 V N 1.726 121.675 119.914 0.059 0.000 2.307 150 V HA -0.221 3.900 4.120 0.002 0.000 0.245 150 V C 2.443 178.587 176.094 0.085 0.000 1.045 150 V CA 1.803 64.154 62.300 0.085 0.000 1.024 150 V CB -0.832 31.055 31.823 0.107 0.000 0.651 150 V HN 0.244 nan 8.190 nan 0.000 0.449 151 A N -1.374 121.474 122.820 0.046 0.000 1.855 151 A HA -0.187 4.134 4.320 0.002 0.000 0.215 151 A C 1.771 179.429 177.584 0.124 0.000 1.191 151 A CA 1.985 54.058 52.037 0.060 0.000 0.613 151 A CB -0.224 18.782 19.000 0.010 0.000 0.829 151 A HN 0.442 nan 8.150 nan 0.000 0.442 152 K N -1.683 118.768 120.400 0.085 0.000 3.606 152 K HA -0.166 4.155 4.320 0.002 0.000 0.289 152 K C 0.453 177.085 176.600 0.053 0.000 1.221 152 K CA 1.850 58.181 56.287 0.073 0.000 1.028 152 K CB -2.633 29.924 32.500 0.094 0.000 1.299 152 K HN 0.969 nan 8.250 nan 0.000 0.454 153 T N -3.457 111.131 114.554 0.056 0.000 2.671 153 T HA 0.452 4.803 4.350 0.002 0.000 0.300 153 T C -0.312 174.406 174.700 0.030 0.000 1.238 153 T CA -0.184 61.941 62.100 0.042 0.000 1.020 153 T CB 1.747 70.644 68.868 0.049 0.000 1.503 153 T HN 0.173 nan 8.240 nan 0.000 0.497 154 S N 0.199 115.921 115.700 0.037 0.000 2.537 154 S HA 0.566 5.037 4.470 0.002 0.000 0.286 154 S C 0.122 174.715 174.600 -0.012 0.000 1.299 154 S CA -0.288 57.918 58.200 0.009 0.000 1.067 154 S CB -0.316 62.933 63.200 0.083 0.000 0.864 154 S HN 1.558 nan 8.310 nan 0.000 0.494 155 A N 2.942 125.693 122.820 -0.114 0.000 2.515 155 A HA 0.712 5.033 4.320 0.002 0.000 0.298 155 A C -0.639 176.847 177.584 -0.164 0.000 1.059 155 A CA -0.954 51.024 52.037 -0.099 0.000 0.698 155 A CB 0.764 19.745 19.000 -0.031 0.000 1.289 155 A HN 0.760 nan 8.150 nan 0.000 0.404 156 F N 0.924 120.889 119.950 0.025 0.000 2.459 156 F HA 0.436 4.964 4.527 0.001 0.000 0.346 156 F C 0.553 176.329 175.800 -0.039 0.000 1.128 156 F CA 0.381 58.391 58.000 0.017 0.000 1.268 156 F CB 0.716 39.867 39.000 0.251 0.000 1.161 156 F HN 0.348 nan 8.300 nan 0.000 0.583 157 L N 1.112 122.404 121.223 0.114 0.000 2.322 157 L HA 0.483 4.824 4.340 0.002 0.000 0.269 157 L C 0.778 177.702 176.870 0.091 0.000 1.012 157 L CA -0.967 53.838 54.840 -0.058 0.000 0.815 157 L CB 1.577 43.385 42.059 -0.418 0.000 1.295 157 L HN 0.712 nan 8.230 nan 0.000 0.438 158 G N 2.352 111.206 108.800 0.090 0.000 3.401 158 G HA2 0.451 4.412 3.960 0.002 0.000 0.251 158 G HA3 0.451 4.412 3.960 0.002 0.000 0.251 158 G C -0.204 174.779 174.900 0.139 0.000 0.960 158 G CA 0.096 45.309 45.100 0.188 0.000 1.900 158 G HN 0.324 nan 8.290 nan 0.000 0.645 159 I N 0.893 121.475 120.570 0.021 0.000 2.569 159 I HA 0.508 4.679 4.170 0.002 0.000 0.290 159 I C -0.215 175.912 176.117 0.017 0.000 1.088 159 I CA -0.668 60.620 61.300 -0.021 0.000 1.047 159 I CB 2.751 40.644 38.000 -0.178 0.000 1.237 159 I HN 0.224 nan 8.210 nan 0.000 0.421 160 T N 0.002 114.610 114.554 0.090 0.000 2.821 160 T HA 0.375 4.726 4.350 0.002 0.000 0.306 160 T C -1.045 173.562 174.700 -0.155 0.000 1.313 160 T CA -0.724 61.387 62.100 0.019 0.000 1.012 160 T CB 2.132 70.887 68.868 -0.187 0.000 1.298 160 T HN 0.653 nan 8.240 nan 0.000 0.502 161 D N -0.555 119.555 120.400 -0.482 0.000 2.788 161 D HA 0.180 4.821 4.640 0.002 0.000 0.289 161 D C 0.631 176.720 176.300 -0.351 0.000 1.340 161 D CA -0.427 53.173 54.000 -0.667 0.000 0.831 161 D CB 0.167 40.132 40.800 -1.393 0.000 1.103 161 D HN 0.759 nan 8.370 nan 0.000 0.476 162 E N 0.049 120.118 120.200 -0.218 0.000 2.077 162 E HA -0.114 4.237 4.350 0.002 0.000 0.193 162 E C 1.914 178.451 176.600 -0.106 0.000 0.989 162 E CA 1.056 57.375 56.400 -0.134 0.000 0.800 162 E CB 0.280 29.931 29.700 -0.081 0.000 0.746 162 E HN 0.128 nan 8.360 nan 0.000 0.452 163 V N 0.567 120.421 119.914 -0.099 0.000 2.358 163 V HA -0.114 4.007 4.120 0.002 0.000 0.246 163 V C 0.894 176.940 176.094 -0.080 0.000 1.047 163 V CA 1.392 63.650 62.300 -0.071 0.000 1.035 163 V CB -0.049 31.745 31.823 -0.049 0.000 0.658 163 V HN 0.174 nan 8.190 nan 0.000 0.452 164 T N 0.042 114.528 114.554 -0.113 0.000 3.050 164 T HA 0.288 4.639 4.350 0.002 0.000 0.310 164 T C -0.737 173.867 174.700 -0.160 0.000 0.978 164 T CA -0.481 61.555 62.100 -0.107 0.000 1.013 164 T CB 1.812 70.632 68.868 -0.080 0.000 1.000 164 T HN 0.274 nan 8.240 nan 0.000 0.447 165 E N 1.798 121.910 120.200 -0.146 0.000 2.652 165 E HA 0.317 4.668 4.350 0.002 0.000 0.255 165 E C 1.425 177.919 176.600 -0.176 0.000 0.952 165 E CA 1.883 58.178 56.400 -0.175 0.000 0.947 165 E CB -0.329 29.301 29.700 -0.117 0.000 0.912 165 E HN 0.944 nan 8.360 nan 0.000 0.489 166 G N 3.621 112.271 108.800 -0.250 0.000 2.258 166 G HA2 -0.326 3.635 3.960 0.002 0.000 0.233 166 G HA3 -0.326 3.635 3.960 0.002 0.000 0.233 166 G C 0.177 174.997 174.900 -0.134 0.000 1.006 166 G CA 0.332 45.339 45.100 -0.156 0.000 0.620 166 G HN 0.659 nan 8.290 nan 0.000 0.511 167 Q N 1.023 120.701 119.800 -0.203 0.000 2.466 167 Q HA 0.677 5.018 4.340 0.002 0.000 0.242 167 Q C -0.424 175.465 176.000 -0.185 0.000 1.046 167 Q CA -0.825 54.916 55.803 -0.102 0.000 0.841 167 Q CB -0.264 28.435 28.738 -0.065 0.000 1.193 167 Q HN 0.216 nan 8.270 nan 0.000 0.508 168 F N 3.500 123.454 119.950 0.008 0.000 2.471 168 F HA 0.358 4.886 4.527 0.001 0.000 0.353 168 F C 0.492 176.235 175.800 -0.095 0.000 1.113 168 F CA 0.201 58.194 58.000 -0.011 0.000 1.262 168 F CB 0.670 39.725 39.000 0.092 0.000 1.146 168 F HN 0.354 nan 8.300 nan 0.000 0.578 169 M N 2.916 122.515 119.600 -0.002 0.000 2.572 169 M HA 0.315 4.796 4.480 0.002 0.000 0.299 169 M C -1.034 175.187 176.300 -0.132 0.000 1.205 169 M CA -1.019 54.228 55.300 -0.088 0.000 0.876 169 M CB 1.866 34.457 32.600 -0.014 0.000 1.728 169 M HN 0.417 nan 8.290 nan 0.000 0.458 170 Y N 0.086 120.446 120.300 0.100 0.000 2.397 170 Y HA 0.130 4.682 4.550 0.003 0.000 0.335 170 Y C 1.744 177.686 175.900 0.069 0.000 1.213 170 Y CA -0.359 57.789 58.100 0.079 0.000 1.391 170 Y CB 0.448 38.949 38.460 0.068 0.000 1.293 170 Y HN 0.542 nan 8.280 nan 0.000 0.557 171 V N -1.359 118.686 119.914 0.219 0.000 2.594 171 V HA -0.222 3.899 4.120 0.002 0.000 0.253 171 V C 1.302 177.468 176.094 0.120 0.000 1.069 171 V CA 2.085 64.481 62.300 0.159 0.000 1.082 171 V CB -1.371 30.554 31.823 0.170 0.000 0.680 171 V HN 0.957 nan 8.190 nan 0.000 0.469 172 T N -2.196 112.439 114.554 0.136 0.000 3.144 172 T HA 0.548 4.899 4.350 0.002 0.000 0.249 172 T C 0.937 175.697 174.700 0.100 0.000 1.089 172 T CA 0.438 62.588 62.100 0.085 0.000 0.989 172 T CB -0.339 68.555 68.868 0.044 0.000 0.992 172 T HN 1.828 nan 8.240 nan 0.000 0.540 173 G N -0.612 108.279 108.800 0.151 0.000 2.674 173 G HA2 0.463 4.424 3.960 0.002 0.000 0.686 173 G HA3 0.463 4.424 3.960 0.002 0.000 0.686 173 G C -0.043 174.992 174.900 0.224 0.000 1.195 173 G CA -0.561 44.624 45.100 0.142 0.000 0.776 173 G HN 1.810 nan 8.290 nan 0.000 0.654 174 G N 0.304 109.217 108.800 0.190 0.000 2.712 174 G HA2 0.306 4.267 3.960 0.002 0.000 0.686 174 G HA3 0.306 4.267 3.960 0.002 0.000 0.686 174 G C -0.143 174.895 174.900 0.232 0.000 1.181 174 G CA 0.071 45.313 45.100 0.237 0.000 0.762 174 G HN 1.129 nan 8.290 nan 0.000 0.641 175 R N 0.023 120.622 120.500 0.166 0.000 2.543 175 R HA 0.388 4.729 4.340 0.002 0.000 0.277 175 R C 0.814 177.156 176.300 0.070 0.000 1.074 175 R CA -0.740 55.412 56.100 0.087 0.000 1.076 175 R CB 0.883 31.238 30.300 0.093 0.000 0.993 175 R HN 0.643 nan 8.270 nan 0.000 0.459 176 L N 2.704 123.865 121.223 -0.103 0.000 2.499 176 L HA -0.045 4.296 4.340 0.002 0.000 0.273 176 L C 0.927 177.883 176.870 0.144 0.000 1.195 176 L CA 1.104 55.852 54.840 -0.153 0.000 0.882 176 L CB 0.864 42.900 42.059 -0.038 0.000 1.133 176 L HN 0.877 nan 8.230 nan 0.000 0.483 177 T N 2.024 116.755 114.554 0.295 0.000 3.422 177 T HA 0.144 4.495 4.350 0.002 0.000 0.192 177 T C 0.402 175.229 174.700 0.212 0.000 0.857 177 T CA 0.077 62.325 62.100 0.246 0.000 1.400 177 T CB -0.815 68.212 68.868 0.265 0.000 1.864 177 T HN 0.402 nan 8.240 nan 0.000 0.415 178 Y N 3.732 124.123 120.300 0.153 0.000 2.712 178 Y HA 0.367 4.919 4.550 0.003 0.000 0.333 178 Y C 0.098 175.990 175.900 -0.013 0.000 1.225 178 Y CA 0.214 58.347 58.100 0.055 0.000 1.499 178 Y CB 0.297 38.798 38.460 0.068 0.000 1.288 178 Y HN 0.736 nan 8.280 nan 0.000 0.575 179 S N 3.444 118.436 115.700 -1.181 0.000 2.618 179 S HA 0.421 4.892 4.470 0.002 0.000 0.277 179 S C -1.068 172.300 174.600 -2.053 0.000 1.138 179 S CA -1.040 56.219 58.200 -1.568 0.000 0.844 179 S CB 1.860 64.567 63.200 -0.822 0.000 1.127 179 S HN 0.720 nan 8.310 nan 0.000 0.474 180 N N -0.106 116.982 118.700 -2.688 0.000 2.628 180 N HA 0.303 5.044 4.740 0.002 0.000 0.299 180 N C -1.746 173.037 175.510 -1.213 0.000 1.834 180 N CA -0.522 51.497 53.050 -1.719 0.000 0.871 180 N CB 0.118 37.683 38.487 -1.536 0.000 1.377 180 N HN 0.717 nan 8.380 nan 0.000 0.493 181 W N 1.882 122.781 121.300 -0.668 0.000 2.193 181 W HA 0.181 4.842 4.660 0.003 0.000 0.338 181 W C 1.011 177.409 176.519 -0.202 0.000 1.310 181 W CA -0.422 56.752 57.345 -0.286 0.000 1.243 181 W CB 0.657 29.995 29.460 -0.204 0.000 1.165 181 W HN -0.137 nan 8.180 nan 0.000 0.566 182 K N 2.310 122.815 120.400 0.176 0.000 2.219 182 K HA 0.052 4.373 4.320 0.002 0.000 0.258 182 K C 0.335 176.974 176.600 0.064 0.000 1.008 182 K CA -0.706 55.626 56.287 0.075 0.000 0.928 182 K CB 0.407 32.952 32.500 0.076 0.000 0.983 182 K HN 0.332 nan 8.250 nan 0.000 0.484 183 K N 1.724 122.136 120.400 0.021 0.000 2.489 183 K HA -0.163 4.158 4.320 0.002 0.000 0.278 183 K C -0.546 176.051 176.600 -0.006 0.000 1.000 183 K CA 0.639 56.927 56.287 0.002 0.000 1.012 183 K CB 0.235 32.731 32.500 -0.007 0.000 0.903 183 K HN 0.611 nan 8.250 nan 0.000 0.485 184 D N 1.137 121.520 120.400 -0.027 0.000 3.077 184 D HA -0.145 4.496 4.640 0.002 0.000 0.212 184 D C -0.742 175.515 176.300 -0.070 0.000 1.125 184 D CA 1.130 55.103 54.000 -0.044 0.000 0.970 184 D CB -0.360 40.425 40.800 -0.025 0.000 1.110 184 D HN 0.593 nan 8.370 nan 0.000 0.419 185 E N 0.198 120.343 120.200 -0.091 0.000 2.277 185 E HA 0.451 4.802 4.350 0.002 0.000 0.266 185 E C -2.210 174.066 176.600 -0.541 0.000 0.901 185 E CA -1.541 54.751 56.400 -0.179 0.000 0.782 185 E CB 2.278 31.995 29.700 0.029 0.000 1.228 185 E HN 0.013 nan 8.360 nan 0.000 0.424 186 P HA 0.198 nan 4.420 nan 0.000 0.276 186 P C -0.075 177.055 177.300 -0.284 0.000 1.244 186 P CA -0.242 62.455 63.100 -0.672 0.000 0.801 186 P CB 0.883 31.988 31.700 -0.992 0.000 1.006 187 N N -0.338 118.295 118.700 -0.112 0.000 2.116 187 N HA -0.011 4.730 4.740 0.002 0.000 0.230 187 N C -0.035 175.487 175.510 0.020 0.000 1.326 187 N CA -0.155 52.875 53.050 -0.034 0.000 0.867 187 N CB -0.922 37.571 38.487 0.009 0.000 1.174 187 N HN 0.274 nan 8.380 nan 0.000 0.506 188 D N 1.404 121.826 120.400 0.038 0.000 2.720 188 D HA -0.287 4.354 4.640 0.002 0.000 0.229 188 D C -0.423 175.905 176.300 0.046 0.000 1.198 188 D CA 0.723 54.749 54.000 0.043 0.000 0.639 188 D CB -1.505 39.293 40.800 -0.003 0.000 1.003 188 D HN 0.497 nan 8.370 nan 0.000 0.411 189 H N 0.069 119.139 119.070 0.001 0.000 3.001 189 H HA 0.321 4.878 4.556 0.002 0.000 0.334 189 H C 1.610 176.942 175.328 0.006 0.000 1.034 189 H CA 1.826 57.875 56.048 0.001 0.000 1.420 189 H CB 0.237 30.003 29.762 0.007 0.000 1.405 189 H HN 0.546 nan 8.280 nan 0.000 0.593 190 G N 3.338 111.741 108.800 -0.662 0.000 2.583 190 G HA2 -0.411 3.550 3.960 0.002 0.000 0.292 190 G HA3 -0.411 3.550 3.960 0.002 0.000 0.292 190 G C 1.231 176.044 174.900 -0.145 0.000 1.203 190 G CA 1.424 46.297 45.100 -0.378 0.000 0.987 190 G HN 0.914 nan 8.290 nan 0.000 0.554 191 S N 0.584 116.246 115.700 -0.064 0.000 2.500 191 S HA 0.410 4.881 4.470 0.002 0.000 0.239 191 S C 1.515 176.103 174.600 -0.021 0.000 0.989 191 S CA 1.290 59.470 58.200 -0.033 0.000 0.951 191 S CB -0.256 62.939 63.200 -0.008 0.000 0.759 191 S HN 2.730 nan 8.310 nan 0.000 0.523 192 G N -0.176 108.620 108.800 -0.007 0.000 2.379 192 G HA2 0.272 4.233 3.960 0.002 0.000 0.609 192 G HA3 0.272 4.233 3.960 0.002 0.000 0.609 192 G C -1.758 173.168 174.900 0.042 0.000 1.484 192 G CA -1.077 44.027 45.100 0.006 0.000 0.921 192 G HN 0.222 nan 8.290 nan 0.000 0.658 193 E N 0.488 120.718 120.200 0.049 0.000 2.302 193 E HA 0.404 4.755 4.350 0.002 0.000 0.263 193 E C -0.922 175.721 176.600 0.072 0.000 0.897 193 E CA -0.753 55.696 56.400 0.082 0.000 0.809 193 E CB 1.921 31.692 29.700 0.119 0.000 1.270 193 E HN 0.343 nan 8.360 nan 0.000 0.410 194 D N 0.964 121.382 120.400 0.030 0.000 2.433 194 D HA 0.124 4.765 4.640 0.002 0.000 0.211 194 D C 0.032 176.323 176.300 -0.015 0.000 1.114 194 D CA 0.174 54.156 54.000 -0.031 0.000 0.837 194 D CB 0.443 41.180 40.800 -0.105 0.000 0.984 194 D HN 0.239 nan 8.370 nan 0.000 0.505 195 c N -0.015 118.583 118.600 -0.003 0.000 2.451 195 c HA 0.755 5.326 4.570 0.002 0.000 0.391 195 c C 0.079 174.232 174.090 0.104 0.000 1.286 195 c CA -0.620 55.640 56.329 -0.115 0.000 1.935 195 c CB 2.088 44.398 42.510 -0.334 0.000 2.188 195 c HN -0.089 nan 8.230 nan 0.000 0.523 196 V N 1.131 121.068 119.914 0.038 0.000 2.760 196 V HA 0.665 4.786 4.120 0.002 0.000 0.309 196 V C -0.181 175.853 176.094 -0.099 0.000 1.077 196 V CA -0.297 61.988 62.300 -0.025 0.000 0.910 196 V CB 2.080 33.763 31.823 -0.234 0.000 1.008 196 V HN 1.047 nan 8.190 nan 0.000 0.424 197 T N 1.767 116.196 114.554 -0.208 0.000 2.863 197 T HA 0.742 5.093 4.350 0.002 0.000 0.285 197 T C -0.563 173.971 174.700 -0.276 0.000 1.009 197 T CA -0.526 61.373 62.100 -0.335 0.000 0.989 197 T CB 2.008 70.514 68.868 -0.604 0.000 1.004 197 T HN 0.647 nan 8.240 nan 0.000 0.455 198 I N 4.127 124.542 120.570 -0.258 0.000 2.342 198 I HA 0.535 4.706 4.170 0.002 0.000 0.291 198 I C 0.316 176.401 176.117 -0.054 0.000 1.010 198 I CA -0.600 60.635 61.300 -0.110 0.000 1.308 198 I CB 0.583 38.520 38.000 -0.105 0.000 1.400 198 I HN 0.782 nan 8.210 nan 0.000 0.488 199 V N 3.811 123.734 119.914 0.015 0.000 6.654 199 V HA 0.515 4.636 4.120 0.002 0.000 0.271 199 V C -0.339 175.768 176.094 0.022 0.000 1.660 199 V CA -0.457 61.844 62.300 0.003 0.000 0.586 199 V CB 0.020 31.845 31.823 0.002 0.000 1.532 199 V HN 0.588 nan 8.190 nan 0.000 0.371 200 D N 1.353 121.765 120.400 0.020 0.000 2.383 200 D HA 0.308 4.949 4.640 0.002 0.000 0.252 200 D C 0.205 176.516 176.300 0.018 0.000 1.166 200 D CA 1.190 55.200 54.000 0.017 0.000 0.879 200 D CB 0.324 41.131 40.800 0.012 0.000 1.164 200 D HN 0.753 nan 8.370 nan 0.000 0.462 201 N N 1.217 119.926 118.700 0.015 0.000 2.965 201 N HA -0.195 4.546 4.740 0.002 0.000 0.232 201 N C 1.044 176.564 175.510 0.016 0.000 0.913 201 N CA 1.220 54.276 53.050 0.010 0.000 0.981 201 N CB -1.193 37.294 38.487 0.001 0.000 1.077 201 N HN 0.688 nan 8.380 nan 0.000 0.589 202 G N -1.272 107.549 108.800 0.034 0.000 2.176 202 G HA2 -0.321 3.640 3.960 0.002 0.000 0.253 202 G HA3 -0.321 3.640 3.960 0.002 0.000 0.253 202 G C 0.092 175.052 174.900 0.101 0.000 0.979 202 G CA 0.448 45.588 45.100 0.067 0.000 0.641 202 G HN 0.407 nan 8.290 nan 0.000 0.530 203 L N -0.592 120.661 121.223 0.050 0.000 2.472 203 L HA 0.508 4.849 4.340 0.002 0.000 0.260 203 L C 0.831 177.830 176.870 0.214 0.000 1.209 203 L CA -0.608 54.238 54.840 0.009 0.000 0.817 203 L CB 0.237 42.292 42.059 -0.006 0.000 1.106 203 L HN 0.133 nan 8.230 nan 0.000 0.479 204 W N 0.451 121.669 121.300 -0.136 0.000 2.647 204 W HA 0.472 5.132 4.660 0.001 0.000 0.353 204 W C -0.238 176.326 176.519 0.074 0.000 1.080 204 W CA -1.020 56.230 57.345 -0.158 0.000 1.208 204 W CB 0.751 29.893 29.460 -0.530 0.000 1.396 204 W HN 0.327 nan 8.180 nan 0.000 0.573 205 N N 1.258 120.149 118.700 0.317 0.000 2.287 205 N HA 0.188 4.929 4.740 0.002 0.000 0.289 205 N C -1.537 174.133 175.510 0.267 0.000 1.066 205 N CA -0.471 52.750 53.050 0.286 0.000 0.841 205 N CB 1.391 39.943 38.487 0.108 0.000 1.599 205 N HN 0.326 nan 8.380 nan 0.000 0.476 206 D N 2.279 122.835 120.400 0.260 0.000 2.302 206 D HA 0.422 5.063 4.640 0.002 0.000 0.248 206 D C -0.298 176.082 176.300 0.134 0.000 1.094 206 D CA -0.077 54.054 54.000 0.218 0.000 0.897 206 D CB 1.251 42.184 40.800 0.222 0.000 1.200 206 D HN 0.471 nan 8.370 nan 0.000 0.429 207 I N -0.157 120.492 120.570 0.131 0.000 3.195 207 I HA 0.265 4.436 4.170 0.002 0.000 0.313 207 I C -0.702 175.513 176.117 0.163 0.000 1.237 207 I CA -0.718 60.653 61.300 0.118 0.000 0.963 207 I CB 2.264 40.289 38.000 0.041 0.000 1.278 207 I HN 0.434 nan 8.210 nan 0.000 0.460 208 S N 2.322 118.126 115.700 0.173 0.000 2.549 208 S HA 0.051 4.522 4.470 0.002 0.000 0.286 208 S C 1.130 175.873 174.600 0.239 0.000 1.314 208 S CA -0.162 58.137 58.200 0.165 0.000 1.062 208 S CB 0.219 63.510 63.200 0.153 0.000 0.865 208 S HN 0.742 nan 8.310 nan 0.000 0.498 209 c N 4.118 122.789 118.600 0.119 0.000 2.437 209 c HA 0.018 4.589 4.570 0.002 0.000 0.283 209 c C 2.418 176.599 174.090 0.151 0.000 1.424 209 c CA 0.171 56.522 56.329 0.036 0.000 1.782 209 c CB -1.431 41.038 42.510 -0.068 0.000 1.833 209 c HN 0.866 nan 8.230 nan 0.000 0.532 210 Q N 0.797 120.700 119.800 0.172 0.000 2.432 210 Q HA 0.300 4.641 4.340 0.002 0.000 0.205 210 Q C 1.089 177.221 176.000 0.219 0.000 0.945 210 Q CA 0.403 56.303 55.803 0.162 0.000 0.924 210 Q CB -0.229 28.573 28.738 0.106 0.000 1.016 210 Q HN 0.682 nan 8.270 nan 0.000 0.503 211 A N -0.032 122.980 122.820 0.319 0.000 2.366 211 A HA 0.430 4.751 4.320 0.002 0.000 0.249 211 A C -0.087 177.700 177.584 0.339 0.000 1.084 211 A CA -0.297 51.907 52.037 0.278 0.000 0.794 211 A CB 0.543 19.738 19.000 0.326 0.000 1.034 211 A HN 0.128 nan 8.150 nan 0.000 0.491 212 S N 1.382 117.100 115.700 0.029 0.000 2.422 212 S HA 0.526 4.997 4.470 0.002 0.000 0.308 212 S C -0.474 173.882 174.600 -0.406 0.000 1.097 212 S CA -0.441 57.759 58.200 -0.001 0.000 1.099 212 S CB 0.069 63.258 63.200 -0.018 0.000 0.976 212 S HN 0.691 nan 8.310 nan 0.000 0.471 213 H N 0.579 119.607 119.070 -0.070 0.000 2.907 213 H HA 0.363 4.920 4.556 0.002 0.000 0.361 213 H C -0.113 175.175 175.328 -0.067 0.000 1.194 213 H CA -0.702 55.185 56.048 -0.269 0.000 1.152 213 H CB 1.270 30.538 29.762 -0.823 0.000 1.867 213 H HN 0.373 nan 8.280 nan 0.000 0.561 214 T N 1.285 115.873 114.554 0.057 0.000 2.928 214 T HA 0.226 4.577 4.350 0.002 0.000 0.305 214 T C 0.430 175.201 174.700 0.118 0.000 1.035 214 T CA -0.259 61.890 62.100 0.081 0.000 1.145 214 T CB 0.178 69.087 68.868 0.069 0.000 0.963 214 T HN 0.550 nan 8.240 nan 0.000 0.545 215 A N 3.682 126.567 122.820 0.108 0.000 2.310 215 A HA 0.557 4.878 4.320 0.002 0.000 0.300 215 A C -0.223 177.394 177.584 0.055 0.000 1.269 215 A CA -0.542 51.557 52.037 0.103 0.000 0.909 215 A CB 0.112 19.159 19.000 0.078 0.000 1.144 215 A HN 0.683 nan 8.150 nan 0.000 0.540 216 V N 2.906 122.855 119.914 0.058 0.000 2.531 216 V HA 0.328 4.449 4.120 0.002 0.000 0.301 216 V C -0.222 175.894 176.094 0.036 0.000 1.034 216 V CA -0.611 61.715 62.300 0.043 0.000 0.865 216 V CB 1.281 33.116 31.823 0.020 0.000 0.995 216 V HN 1.008 nan 8.190 nan 0.000 0.424 217 c N 3.911 122.532 118.600 0.035 0.000 2.454 217 c HA 0.784 5.355 4.570 0.002 0.000 0.336 217 c C 0.142 174.139 174.090 -0.154 0.000 1.189 217 c CA -0.723 55.534 56.329 -0.119 0.000 1.877 217 c CB 1.208 43.602 42.510 -0.192 0.000 2.348 217 c HN 1.023 nan 8.230 nan 0.000 0.508 218 E N 0.705 120.664 120.200 -0.401 0.000 2.256 218 E HA 0.769 5.120 4.350 0.002 0.000 0.267 218 E C -1.806 174.219 176.600 -0.958 0.000 0.892 218 E CA -0.395 55.753 56.400 -0.420 0.000 0.775 218 E CB 1.313 30.987 29.700 -0.044 0.000 1.207 218 E HN 0.496 nan 8.360 nan 0.000 0.420 219 F N 0.823 120.412 119.950 -0.601 0.000 2.563 219 F HA 0.425 4.953 4.527 0.001 0.000 0.316 219 F C -2.252 173.339 175.800 -0.349 0.000 1.076 219 F CA -2.554 55.136 58.000 -0.517 0.000 0.921 219 F CB 1.976 40.459 39.000 -0.862 0.000 1.209 219 F HN 0.340 nan 8.300 nan 0.000 0.462 220 P HA 0.086 nan 4.420 nan 0.000 0.266 220 P C -0.548 176.789 177.300 0.061 0.000 1.193 220 P CA 0.060 63.164 63.100 0.007 0.000 0.770 220 P CB 0.442 32.161 31.700 0.032 0.000 0.836 221 A N 0.000 122.836 122.820 0.027 0.000 2.254 221 A HA 0.000 4.321 4.320 0.002 0.000 0.244 221 A CA 0.000 52.066 52.037 0.048 0.000 0.836 221 A CB 0.000 19.011 19.000 0.019 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486