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 1biz_1_B DATA FIRST_RESID 58 DATA SEQUENCE PGIWQLDCTH LEGKVILVAV HVASGYIEAE VIPAETGQET AYFLLKLAGR DATA SEQUENCE WPVKTVHTDN GSNFTSTTVK AACWWAGIKQ EFGXXXXXXX XXXXXSMNKE DATA SEQUENCE LKKIIGQVRD QAEHLKTAVQ MAVFIHNKKR KGGIGGYSAG ERIVDIIATD DATA SEQUENCE IQTKE 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 58 P HA 0.000 nan 4.420 nan 0.000 0.216 58 P C 0.000 177.377 177.300 0.128 0.000 1.155 58 P CA 0.000 63.117 63.100 0.029 0.000 0.800 58 P CB 0.000 31.712 31.700 0.021 0.000 0.726 59 G N -0.045 108.815 108.800 0.101 0.000 3.651 59 G HA2 0.464 4.426 3.960 0.003 0.000 0.279 59 G HA3 0.464 4.426 3.960 0.003 0.000 0.279 59 G C -0.255 174.806 174.900 0.268 0.000 1.024 59 G CA 0.041 45.288 45.100 0.244 0.000 0.813 59 G HN 0.137 nan 8.290 nan 0.000 0.518 60 I N 0.881 121.465 120.570 0.022 0.000 2.315 60 I HA 0.542 4.713 4.170 0.003 0.000 0.291 60 I C -0.680 175.365 176.117 -0.119 0.000 1.006 60 I CA -0.794 60.542 61.300 0.059 0.000 1.265 60 I CB 0.923 38.918 38.000 -0.008 0.000 1.387 60 I HN 0.046 nan 8.210 nan 0.000 0.475 61 W N 3.969 125.327 121.300 0.097 0.000 2.929 61 W HA 0.714 5.376 4.660 0.004 0.000 0.345 61 W C -0.440 176.179 176.519 0.166 0.000 1.151 61 W CA -0.717 56.694 57.345 0.111 0.000 1.111 61 W CB 1.129 30.691 29.460 0.170 0.000 1.449 61 W HN 0.267 nan 8.180 nan 0.000 0.572 62 Q N 1.593 121.637 119.800 0.408 0.000 2.337 62 Q HA 0.691 5.033 4.340 0.003 0.000 0.270 62 Q C -2.141 174.047 176.000 0.314 0.000 1.043 62 Q CA -0.689 55.294 55.803 0.300 0.000 0.794 62 Q CB 1.897 30.718 28.738 0.138 0.000 1.281 62 Q HN 0.464 nan 8.270 nan 0.000 0.446 63 L N 3.610 125.010 121.223 0.294 0.000 2.381 63 L HA 0.713 5.054 4.340 0.003 0.000 0.274 63 L C -1.703 175.215 176.870 0.079 0.000 0.988 63 L CA 0.058 55.036 54.840 0.231 0.000 0.824 63 L CB 1.968 44.246 42.059 0.364 0.000 1.263 63 L HN 0.829 nan 8.230 nan 0.000 0.410 64 D N 2.682 123.079 120.400 -0.005 0.000 2.596 64 D HA 0.448 5.089 4.640 0.003 0.000 0.262 64 D C -1.446 174.785 176.300 -0.114 0.000 1.210 64 D CA -0.159 53.799 54.000 -0.070 0.000 0.873 64 D CB 2.317 43.088 40.800 -0.048 0.000 1.408 64 D HN 0.462 nan 8.370 nan 0.000 0.441 65 C N 0.073 119.300 119.300 -0.121 0.000 2.561 65 C HA 0.796 5.257 4.460 0.003 0.000 0.319 65 C C 0.303 175.200 174.990 -0.155 0.000 1.198 65 C CA -0.168 58.747 59.018 -0.172 0.000 1.665 65 C CB 1.716 29.345 27.740 -0.185 0.000 2.258 65 C HN 0.561 nan 8.230 nan 0.000 0.493 66 T N 0.473 114.888 114.554 -0.231 0.000 2.883 66 T HA 0.584 4.935 4.350 0.003 0.000 0.296 66 T C -1.650 172.859 174.700 -0.318 0.000 1.117 66 T CA -0.368 61.647 62.100 -0.141 0.000 1.006 66 T CB 0.861 69.690 68.868 -0.066 0.000 1.191 66 T HN 0.772 nan 8.240 nan 0.000 0.508 67 H N 1.249 120.302 119.070 -0.029 0.000 2.495 67 H HA 0.787 5.345 4.556 0.003 0.000 0.348 67 H C -0.681 174.638 175.328 -0.015 0.000 1.113 67 H CA -0.620 55.415 56.048 -0.022 0.000 1.195 67 H CB 1.439 31.189 29.762 -0.020 0.000 1.521 67 H HN 0.334 nan 8.280 nan 0.000 0.509 68 L N 1.790 123.059 121.223 0.076 0.000 2.493 68 L HA 0.222 4.564 4.340 0.003 0.000 0.265 68 L C -0.415 176.482 176.870 0.045 0.000 0.954 68 L CA -0.522 54.346 54.840 0.047 0.000 0.844 68 L CB 1.687 43.757 42.059 0.019 0.000 1.302 68 L HN 0.896 nan 8.230 nan 0.000 0.405 69 E N 2.561 122.786 120.200 0.041 0.000 2.440 69 E HA -0.262 4.090 4.350 0.003 0.000 0.246 69 E C 0.897 177.521 176.600 0.041 0.000 1.165 69 E CA 0.699 57.120 56.400 0.036 0.000 0.726 69 E CB -1.099 28.620 29.700 0.032 0.000 1.271 69 E HN 1.128 nan 8.360 nan 0.000 0.397 70 G N -0.047 108.786 108.800 0.055 0.000 2.168 70 G HA2 -0.377 3.585 3.960 0.003 0.000 0.257 70 G HA3 -0.377 3.585 3.960 0.003 0.000 0.257 70 G C 0.119 175.063 174.900 0.073 0.000 0.997 70 G CA 1.137 46.274 45.100 0.061 0.000 0.708 70 G HN 0.298 nan 8.290 nan 0.000 0.520 71 K N -0.940 119.500 120.400 0.067 0.000 2.340 71 K HA 0.690 5.011 4.320 0.003 0.000 0.244 71 K C -0.317 176.270 176.600 -0.021 0.000 0.973 71 K CA -0.972 55.333 56.287 0.032 0.000 0.828 71 K CB 2.722 35.229 32.500 0.013 0.000 1.226 71 K HN 0.011 nan 8.250 nan 0.000 0.437 72 V N 2.976 122.836 119.914 -0.090 0.000 2.398 72 V HA 0.398 4.520 4.120 0.003 0.000 0.286 72 V C -0.264 175.713 176.094 -0.196 0.000 1.026 72 V CA -0.720 61.420 62.300 -0.266 0.000 0.868 72 V CB 1.119 32.796 31.823 -0.244 0.000 0.982 72 V HN 0.571 nan 8.190 nan 0.000 0.443 73 I N 5.609 126.039 120.570 -0.234 0.000 2.355 73 I HA 0.306 4.478 4.170 0.003 0.000 0.288 73 I C -0.692 175.301 176.117 -0.207 0.000 0.999 73 I CA -0.693 60.510 61.300 -0.163 0.000 1.163 73 I CB 1.640 39.573 38.000 -0.112 0.000 1.316 73 I HN 0.359 nan 8.210 nan 0.000 0.454 74 L N 9.102 130.177 121.223 -0.247 0.000 2.283 74 L HA 0.379 4.720 4.340 0.003 0.000 0.287 74 L C -0.359 176.289 176.870 -0.369 0.000 1.073 74 L CA -0.102 54.502 54.840 -0.393 0.000 0.822 74 L CB 0.997 42.672 42.059 -0.641 0.000 1.186 74 L HN 0.265 nan 8.230 nan 0.000 0.436 75 V N 5.220 124.999 119.914 -0.225 0.000 2.384 75 V HA 0.761 4.883 4.120 0.003 0.000 0.287 75 V C 0.294 176.403 176.094 0.025 0.000 1.020 75 V CA -0.664 61.585 62.300 -0.084 0.000 0.850 75 V CB 1.076 32.862 31.823 -0.062 0.000 0.987 75 V HN 0.901 nan 8.190 nan 0.000 0.436 76 A N 4.999 127.934 122.820 0.192 0.000 2.288 76 A HA 0.861 5.183 4.320 0.003 0.000 0.320 76 A C -0.701 177.133 177.584 0.417 0.000 1.217 76 A CA -0.518 51.756 52.037 0.394 0.000 0.840 76 A CB 1.333 20.697 19.000 0.607 0.000 1.179 76 A HN 0.687 nan 8.150 nan 0.000 0.504 77 V N 3.495 123.648 119.914 0.399 0.000 2.487 77 V HA 0.258 4.379 4.120 0.003 0.000 0.298 77 V C 0.055 176.213 176.094 0.106 0.000 1.028 77 V CA -0.608 61.828 62.300 0.227 0.000 0.860 77 V CB 1.585 33.451 31.823 0.072 0.000 0.991 77 V HN 0.953 nan 8.190 nan 0.000 0.427 78 H N 4.321 123.184 119.070 -0.346 0.000 3.004 78 H HA 0.192 4.743 4.556 -0.007 0.000 0.267 78 H C 0.875 175.926 175.328 -0.461 0.000 1.165 78 H CA -0.199 55.258 56.048 -0.985 0.000 1.450 78 H CB 1.453 30.466 29.762 -1.248 0.000 1.488 78 H HN 0.552 nan 8.280 nan 0.000 0.478 79 V N 5.122 124.698 119.914 -0.564 0.000 2.277 79 V HA -0.377 3.744 4.120 0.003 0.000 0.253 79 V C 2.660 178.549 176.094 -0.341 0.000 1.067 79 V CA 2.293 64.375 62.300 -0.364 0.000 1.047 79 V CB -1.094 30.539 31.823 -0.317 0.000 0.649 79 V HN 0.830 nan 8.190 nan 0.000 0.447 80 A N 0.253 122.764 122.820 -0.516 0.000 1.969 80 A HA -0.152 4.170 4.320 0.003 0.000 0.218 80 A C 2.437 179.946 177.584 -0.124 0.000 1.169 80 A CA 2.261 54.120 52.037 -0.295 0.000 0.635 80 A CB -0.455 18.366 19.000 -0.299 0.000 0.810 80 A HN 0.725 nan 8.150 nan 0.000 0.445 81 S N -3.247 112.444 115.700 -0.015 0.000 2.499 81 S HA 0.420 4.892 4.470 0.003 0.000 0.225 81 S C 1.495 176.109 174.600 0.024 0.000 1.050 81 S CA 1.146 59.368 58.200 0.037 0.000 0.928 81 S CB 0.134 63.369 63.200 0.058 0.000 0.803 81 S HN 1.844 nan 8.310 nan 0.000 0.506 82 G N 0.426 109.247 108.800 0.035 0.000 2.176 82 G HA2 -0.284 3.678 3.960 0.003 0.000 0.232 82 G HA3 -0.284 3.678 3.960 0.003 0.000 0.232 82 G C -0.090 174.930 174.900 0.199 0.000 0.986 82 G CA 0.034 45.187 45.100 0.089 0.000 0.643 82 G HN 0.751 nan 8.290 nan 0.000 0.522 83 Y N 1.272 121.570 120.300 -0.003 0.000 2.597 83 Y HA 0.541 5.101 4.550 0.016 0.000 0.336 83 Y C 0.546 176.507 175.900 0.101 0.000 1.216 83 Y CA 0.149 58.254 58.100 0.008 0.000 1.463 83 Y CB 0.289 38.625 38.460 -0.207 0.000 1.303 83 Y HN 0.223 nan 8.280 nan 0.000 0.576 84 I N 5.489 125.750 120.570 -0.516 0.000 2.646 84 I HA 0.348 4.520 4.170 0.003 0.000 0.299 84 I C -0.948 174.870 176.117 -0.499 0.000 1.036 84 I CA -0.911 60.181 61.300 -0.347 0.000 1.074 84 I CB 2.143 39.997 38.000 -0.243 0.000 1.258 84 I HN 0.650 nan 8.210 nan 0.000 0.430 85 E N 3.887 124.060 120.200 -0.045 0.000 2.263 85 E HA 0.761 5.113 4.350 0.003 0.000 0.268 85 E C -1.676 175.082 176.600 0.264 0.000 0.884 85 E CA -0.532 55.954 56.400 0.144 0.000 0.766 85 E CB 2.196 32.111 29.700 0.358 0.000 1.196 85 E HN 0.702 nan 8.360 nan 0.000 0.416 86 A N 3.591 126.545 122.820 0.223 0.000 2.527 86 A HA 0.829 5.151 4.320 0.003 0.000 0.293 86 A C -1.235 176.477 177.584 0.214 0.000 1.117 86 A CA -0.606 51.533 52.037 0.169 0.000 0.723 86 A CB 2.029 21.057 19.000 0.048 0.000 1.313 86 A HN 0.560 nan 8.150 nan 0.000 0.411 87 E N -0.522 119.743 120.200 0.110 0.000 2.354 87 E HA 0.510 4.862 4.350 0.003 0.000 0.283 87 E C -1.936 174.679 176.600 0.024 0.000 0.938 87 E CA -0.332 56.150 56.400 0.136 0.000 0.777 87 E CB 2.152 32.037 29.700 0.308 0.000 1.222 87 E HN 0.493 nan 8.360 nan 0.000 0.423 88 V N 5.447 125.384 119.914 0.038 0.000 2.432 88 V HA 0.493 4.615 4.120 0.003 0.000 0.275 88 V C 0.230 176.332 176.094 0.014 0.000 1.043 88 V CA -0.300 62.002 62.300 0.003 0.000 0.925 88 V CB 0.466 32.296 31.823 0.012 0.000 0.985 88 V HN 0.590 nan 8.190 nan 0.000 0.466 89 I N 2.904 123.466 120.570 -0.013 0.000 2.957 89 I HA 0.587 4.759 4.170 0.003 0.000 0.310 89 I C -2.075 174.038 176.117 -0.006 0.000 1.063 89 I CA -2.466 58.837 61.300 0.005 0.000 1.033 89 I CB 1.710 39.713 38.000 0.005 0.000 1.230 89 I HN 0.277 nan 8.210 nan 0.000 0.447 90 P HA -0.013 nan 4.420 nan 0.000 0.215 90 P C -0.021 177.283 177.300 0.006 0.000 1.157 90 P CA 1.486 64.586 63.100 0.001 0.000 0.868 90 P CB 0.158 31.857 31.700 -0.002 0.000 0.788 91 A N -2.017 120.807 122.820 0.007 0.000 2.586 91 A HA 0.282 4.603 4.320 0.003 0.000 0.291 91 A C -1.339 176.253 177.584 0.013 0.000 1.062 91 A CA -0.693 51.355 52.037 0.019 0.000 0.666 91 A CB 0.395 19.411 19.000 0.028 0.000 1.281 91 A HN -0.108 nan 8.150 nan 0.000 0.421 92 E N 1.692 121.909 120.200 0.027 0.000 2.161 92 E HA 0.346 4.698 4.350 0.003 0.000 0.263 92 E C 0.071 176.686 176.600 0.026 0.000 1.185 92 E CA 0.626 57.036 56.400 0.017 0.000 0.938 92 E CB 0.160 29.883 29.700 0.038 0.000 1.023 92 E HN 0.660 nan 8.360 nan 0.000 0.433 93 T N -1.171 113.401 114.554 0.029 0.000 2.896 93 T HA 0.415 4.767 4.350 0.003 0.000 0.297 93 T C 1.148 175.884 174.700 0.059 0.000 1.108 93 T CA -0.516 61.607 62.100 0.038 0.000 1.004 93 T CB 1.730 70.617 68.868 0.031 0.000 1.159 93 T HN 0.243 nan 8.240 nan 0.000 0.499 94 G N 0.259 109.098 108.800 0.065 0.000 2.422 94 G HA2 -0.157 3.805 3.960 0.003 0.000 0.218 94 G HA3 -0.157 3.805 3.960 0.003 0.000 0.218 94 G C 1.291 176.251 174.900 0.100 0.000 1.146 94 G CA 0.548 45.703 45.100 0.092 0.000 0.769 94 G HN 0.698 nan 8.290 nan 0.000 0.547 95 Q N 0.290 120.134 119.800 0.074 0.000 2.061 95 Q HA -0.110 4.232 4.340 0.003 0.000 0.204 95 Q C 2.525 178.597 176.000 0.120 0.000 0.984 95 Q CA 1.224 57.070 55.803 0.072 0.000 0.846 95 Q CB -0.331 28.423 28.738 0.027 0.000 0.902 95 Q HN 0.450 nan 8.270 nan 0.000 0.421 96 E N 0.019 120.287 120.200 0.114 0.000 2.077 96 E HA -0.097 4.254 4.350 0.003 0.000 0.193 96 E C 2.077 178.816 176.600 0.231 0.000 0.989 96 E CA 1.242 57.744 56.400 0.171 0.000 0.800 96 E CB -0.319 29.443 29.700 0.103 0.000 0.746 96 E HN 0.362 nan 8.360 nan 0.000 0.452 97 T N 1.408 116.070 114.554 0.179 0.000 2.746 97 T HA -0.110 4.241 4.350 0.003 0.000 0.267 97 T C 1.967 176.818 174.700 0.251 0.000 1.039 97 T CA 1.525 63.756 62.100 0.218 0.000 1.142 97 T CB -0.231 68.770 68.868 0.223 0.000 0.866 97 T HN 0.276 nan 8.240 nan 0.000 0.444 98 A N 0.720 123.664 122.820 0.205 0.000 1.877 98 A HA -0.123 4.199 4.320 0.003 0.000 0.216 98 A C 2.120 179.814 177.584 0.183 0.000 1.186 98 A CA 1.657 53.794 52.037 0.166 0.000 0.620 98 A CB -1.111 17.969 19.000 0.133 0.000 0.822 98 A HN 0.548 nan 8.150 nan 0.000 0.443 99 Y N -0.863 119.487 120.300 0.082 0.000 2.128 99 Y HA -0.223 4.330 4.550 0.006 0.000 0.284 99 Y C 2.022 177.970 175.900 0.081 0.000 1.154 99 Y CA 1.716 59.850 58.100 0.056 0.000 1.149 99 Y CB -0.718 37.778 38.460 0.059 0.000 0.976 99 Y HN 0.334 nan 8.280 nan 0.000 0.505 100 F N -0.029 119.906 119.950 -0.025 0.000 2.102 100 F HA -0.246 4.283 4.527 0.003 0.000 0.298 100 F C 2.097 177.823 175.800 -0.123 0.000 1.105 100 F CA 1.798 59.734 58.000 -0.106 0.000 1.239 100 F CB -0.598 38.410 39.000 0.014 0.000 0.991 100 F HN 0.036 nan 8.300 nan 0.000 0.474 101 L N -0.343 120.937 121.223 0.094 0.000 2.042 101 L HA -0.278 4.063 4.340 0.003 0.000 0.210 101 L C 2.489 179.284 176.870 -0.124 0.000 1.076 101 L CA 1.169 55.998 54.840 -0.017 0.000 0.749 101 L CB -0.771 41.309 42.059 0.034 0.000 0.893 101 L HN 0.227 nan 8.230 nan 0.000 0.432 102 L N -0.546 120.610 121.223 -0.113 0.000 2.046 102 L HA -0.240 4.101 4.340 0.003 0.000 0.208 102 L C 2.703 179.447 176.870 -0.210 0.000 1.077 102 L CA 1.430 56.204 54.840 -0.111 0.000 0.747 102 L CB -0.464 41.526 42.059 -0.115 0.000 0.896 102 L HN 0.263 nan 8.230 nan 0.000 0.432 103 K N -0.195 119.976 120.400 -0.380 0.000 2.002 103 K HA -0.223 4.099 4.320 0.003 0.000 0.209 103 K C 2.052 178.427 176.600 -0.374 0.000 1.048 103 K CA 1.269 57.302 56.287 -0.423 0.000 0.930 103 K CB -0.370 31.777 32.500 -0.589 0.000 0.714 103 K HN 0.067 nan 8.250 nan 0.000 0.438 104 L N 1.250 122.197 121.223 -0.460 0.000 2.013 104 L HA -0.221 4.121 4.340 0.003 0.000 0.212 104 L C 2.269 178.988 176.870 -0.251 0.000 1.073 104 L CA 1.973 56.578 54.840 -0.391 0.000 0.753 104 L CB -0.621 41.126 42.059 -0.520 0.000 0.890 104 L HN 0.171 nan 8.230 nan 0.000 0.432 105 A N -0.749 121.948 122.820 -0.206 0.000 1.902 105 A HA -0.112 4.210 4.320 0.003 0.000 0.217 105 A C 2.249 179.784 177.584 -0.082 0.000 1.181 105 A CA 1.578 53.551 52.037 -0.106 0.000 0.623 105 A CB -1.565 17.408 19.000 -0.046 0.000 0.818 105 A HN 0.532 nan 8.150 nan 0.000 0.443 106 G N -1.467 107.272 108.800 -0.101 0.000 2.679 106 G HA2 -0.042 3.920 3.960 0.003 0.000 0.212 106 G HA3 -0.042 3.920 3.960 0.003 0.000 0.212 106 G C 1.530 176.321 174.900 -0.181 0.000 1.137 106 G CA 0.849 45.890 45.100 -0.098 0.000 0.787 106 G HN 0.566 nan 8.290 nan 0.000 0.534 107 R N -1.561 118.778 120.500 -0.269 0.000 2.121 107 R HA 0.230 4.572 4.340 0.003 0.000 0.206 107 R C 0.021 175.964 176.300 -0.595 0.000 1.094 107 R CA -0.017 55.767 56.100 -0.525 0.000 1.055 107 R CB 0.302 30.193 30.300 -0.682 0.000 0.964 107 R HN 0.346 nan 8.270 nan 0.000 0.473 108 W N 0.654 121.921 121.300 -0.057 0.000 2.850 108 W HA 0.458 5.109 4.660 -0.014 0.000 0.349 108 W C -2.229 174.320 176.519 0.051 0.000 1.133 108 W CA -2.445 54.922 57.345 0.037 0.000 1.117 108 W CB 0.854 30.446 29.460 0.221 0.000 1.442 108 W HN -0.105 nan 8.180 nan 0.000 0.575 109 P HA 0.129 nan 4.420 nan 0.000 0.266 109 P C -0.699 176.799 177.300 0.329 0.000 1.586 109 P CA 0.153 63.401 63.100 0.248 0.000 1.088 109 P CB 0.445 32.265 31.700 0.200 0.000 1.584 110 V N 5.863 125.908 119.914 0.218 0.000 2.385 110 V HA 0.150 4.272 4.120 0.003 0.000 0.269 110 V C 1.268 177.449 176.094 0.144 0.000 1.043 110 V CA 0.091 62.510 62.300 0.198 0.000 0.906 110 V CB 1.241 33.022 31.823 -0.071 0.000 0.995 110 V HN 0.362 nan 8.190 nan 0.000 0.467 111 K N 2.127 122.646 120.400 0.197 0.000 2.329 111 K HA 0.263 4.584 4.320 0.003 0.000 0.198 111 K C 0.490 177.153 176.600 0.106 0.000 1.085 111 K CA 0.551 56.908 56.287 0.115 0.000 0.961 111 K CB 0.732 33.295 32.500 0.104 0.000 0.971 111 K HN 0.600 nan 8.250 nan 0.000 0.502 112 T N 1.270 115.926 114.554 0.170 0.000 2.921 112 T HA 0.467 4.819 4.350 0.003 0.000 0.297 112 T C -1.061 173.775 174.700 0.227 0.000 1.013 112 T CA -0.575 61.608 62.100 0.138 0.000 0.990 112 T CB 2.645 71.588 68.868 0.124 0.000 1.023 112 T HN -0.288 nan 8.240 nan 0.000 0.447 113 V N 3.850 123.847 119.914 0.139 0.000 2.407 113 V HA 0.418 4.540 4.120 0.003 0.000 0.291 113 V C -0.586 175.674 176.094 0.277 0.000 1.018 113 V CA -0.881 61.567 62.300 0.247 0.000 0.842 113 V CB 1.099 32.992 31.823 0.116 0.000 0.996 113 V HN 0.867 nan 8.190 nan 0.000 0.426 114 H N 1.555 120.787 119.070 0.270 0.000 2.499 114 H HA 0.832 5.389 4.556 0.001 0.000 0.352 114 H C 0.324 175.804 175.328 0.254 0.000 1.237 114 H CA 0.104 56.292 56.048 0.234 0.000 1.343 114 H CB 1.738 31.578 29.762 0.130 0.000 1.578 114 H HN 0.694 nan 8.280 nan 0.000 0.577 115 T N -0.964 113.737 114.554 0.245 0.000 2.786 115 T HA 0.149 4.500 4.350 0.003 0.000 0.316 115 T C -0.426 174.256 174.700 -0.031 0.000 1.503 115 T CA -0.667 61.448 62.100 0.025 0.000 1.019 115 T CB 1.013 69.692 68.868 -0.315 0.000 1.415 115 T HN 0.553 nan 8.240 nan 0.000 0.496 116 D N 1.429 121.785 120.400 -0.073 0.000 2.360 116 D HA 0.181 4.822 4.640 0.003 0.000 0.210 116 D C 0.314 176.547 176.300 -0.111 0.000 1.047 116 D CA 0.389 54.348 54.000 -0.068 0.000 0.854 116 D CB 0.242 41.014 40.800 -0.046 0.000 0.936 116 D HN 0.543 nan 8.370 nan 0.000 0.514 117 N N -0.151 118.444 118.700 -0.175 0.000 2.664 117 N HA 0.209 4.950 4.740 0.003 0.000 0.257 117 N C 1.130 176.467 175.510 -0.289 0.000 1.108 117 N CA -0.284 52.651 53.050 -0.191 0.000 0.822 117 N CB 0.888 39.280 38.487 -0.159 0.000 1.199 117 N HN -0.112 nan 8.380 nan 0.000 0.529 118 G N 0.749 109.391 108.800 -0.263 0.000 2.475 118 G HA2 -0.314 3.648 3.960 0.003 0.000 0.220 118 G HA3 -0.314 3.648 3.960 0.003 0.000 0.220 118 G C 1.493 176.275 174.900 -0.196 0.000 1.125 118 G CA 1.323 46.253 45.100 -0.285 0.000 0.755 118 G HN 0.622 nan 8.290 nan 0.000 0.565 119 S N 1.175 116.791 115.700 -0.139 0.000 2.440 119 S HA -0.152 4.320 4.470 0.003 0.000 0.238 119 S C 2.040 176.603 174.600 -0.061 0.000 1.010 119 S CA 1.288 59.453 58.200 -0.058 0.000 0.972 119 S CB -0.367 62.810 63.200 -0.039 0.000 0.774 119 S HN 0.346 nan 8.310 nan 0.000 0.501 120 N N 1.483 120.069 118.700 -0.191 0.000 2.205 120 N HA -0.025 4.717 4.740 0.003 0.000 0.186 120 N C 0.400 175.919 175.510 0.015 0.000 1.015 120 N CA 1.084 54.010 53.050 -0.207 0.000 0.862 120 N CB -0.501 37.670 38.487 -0.525 0.000 0.986 120 N HN 0.497 nan 8.380 nan 0.000 0.429 121 F N 0.188 120.157 119.950 0.032 0.000 2.645 121 F HA 0.207 4.735 4.527 0.003 0.000 0.300 121 F C 1.894 177.734 175.800 0.067 0.000 1.115 121 F CA -0.202 57.830 58.000 0.053 0.000 1.355 121 F CB -1.016 38.017 39.000 0.055 0.000 1.026 121 F HN -0.010 nan 8.300 nan 0.000 0.536 122 T N -3.460 111.223 114.554 0.216 0.000 3.035 122 T HA -0.001 4.351 4.350 0.003 0.000 0.259 122 T C 1.225 175.999 174.700 0.124 0.000 1.078 122 T CA 0.477 62.672 62.100 0.158 0.000 1.132 122 T CB -0.519 68.418 68.868 0.115 0.000 0.900 122 T HN 0.174 nan 8.240 nan 0.000 0.480 123 S N 2.327 118.099 115.700 0.120 0.000 2.568 123 S HA 0.111 4.582 4.470 0.003 0.000 0.282 123 S C 1.535 176.186 174.600 0.085 0.000 1.338 123 S CA 0.100 58.355 58.200 0.091 0.000 1.045 123 S CB 0.828 64.080 63.200 0.087 0.000 0.873 123 S HN 0.545 nan 8.310 nan 0.000 0.516 124 T N -0.636 113.953 114.554 0.059 0.000 2.962 124 T HA -0.110 4.241 4.350 0.003 0.000 0.270 124 T C 1.879 176.610 174.700 0.053 0.000 1.088 124 T CA 1.353 63.480 62.100 0.045 0.000 1.127 124 T CB -1.391 67.489 68.868 0.021 0.000 0.883 124 T HN 0.899 nan 8.240 nan 0.000 0.493 125 T N 0.318 114.908 114.554 0.060 0.000 2.857 125 T HA 0.019 4.370 4.350 0.003 0.000 0.266 125 T C 1.997 176.750 174.700 0.088 0.000 1.048 125 T CA 0.781 62.920 62.100 0.064 0.000 1.139 125 T CB -0.884 68.018 68.868 0.057 0.000 0.874 125 T HN 0.265 nan 8.240 nan 0.000 0.455 126 V N 1.741 121.717 119.914 0.103 0.000 2.379 126 V HA -0.078 4.044 4.120 0.003 0.000 0.245 126 V C 2.785 178.935 176.094 0.092 0.000 1.044 126 V CA 1.590 63.956 62.300 0.110 0.000 1.036 126 V CB -0.563 31.359 31.823 0.164 0.000 0.664 126 V HN 0.463 nan 8.190 nan 0.000 0.453 127 K N 0.436 120.895 120.400 0.100 0.000 2.063 127 K HA -0.164 4.157 4.320 0.003 0.000 0.208 127 K C 2.299 178.998 176.600 0.165 0.000 1.048 127 K CA 1.583 57.935 56.287 0.107 0.000 0.928 127 K CB -0.430 32.119 32.500 0.082 0.000 0.713 127 K HN 0.473 nan 8.250 nan 0.000 0.442 128 A N 1.406 124.316 122.820 0.150 0.000 1.898 128 A HA -0.099 4.223 4.320 0.003 0.000 0.216 128 A C 2.356 180.139 177.584 0.332 0.000 1.181 128 A CA 1.778 53.954 52.037 0.231 0.000 0.620 128 A CB -0.633 18.447 19.000 0.133 0.000 0.819 128 A HN 0.339 nan 8.150 nan 0.000 0.442 129 A N -0.897 122.047 122.820 0.208 0.000 1.877 129 A HA -0.173 4.149 4.320 0.003 0.000 0.216 129 A C 2.321 180.040 177.584 0.225 0.000 1.186 129 A CA 1.677 53.830 52.037 0.193 0.000 0.620 129 A CB -1.321 17.743 19.000 0.108 0.000 0.822 129 A HN 0.589 nan 8.150 nan 0.000 0.443 130 C N -2.729 116.663 119.300 0.154 0.000 2.429 130 C HA -0.143 4.319 4.460 0.003 0.000 0.277 130 C C 2.368 177.455 174.990 0.161 0.000 1.262 130 C CA 0.715 59.792 59.018 0.099 0.000 1.733 130 C CB -1.593 26.160 27.740 0.022 0.000 2.010 130 C HN 0.868 nan 8.230 nan 0.000 0.483 131 W N -0.062 121.282 121.300 0.073 0.000 2.355 131 W HA -0.166 4.498 4.660 0.007 0.000 0.309 131 W C 2.485 179.063 176.519 0.099 0.000 1.206 131 W CA 1.637 59.025 57.345 0.071 0.000 1.284 131 W CB -0.767 28.739 29.460 0.077 0.000 1.145 131 W HN 0.504 nan 8.180 nan 0.000 0.502 132 W N 1.066 122.355 121.300 -0.018 0.000 2.358 132 W HA -0.175 4.487 4.660 0.003 0.000 0.303 132 W C 2.276 178.639 176.519 -0.261 0.000 1.208 132 W CA 3.375 60.570 57.345 -0.250 0.000 1.274 132 W CB -0.667 28.820 29.460 0.045 0.000 1.138 132 W HN -0.038 nan 8.180 nan 0.000 0.515 133 A N -0.275 122.599 122.820 0.091 0.000 2.169 133 A HA 0.334 4.656 4.320 0.003 0.000 0.212 133 A C 1.630 179.111 177.584 -0.172 0.000 1.153 133 A CA 1.043 53.052 52.037 -0.048 0.000 0.756 133 A CB -1.077 18.010 19.000 0.145 0.000 0.813 133 A HN 0.909 nan 8.150 nan 0.000 0.471 134 G N -0.517 108.166 108.800 -0.195 0.000 2.212 134 G HA2 -0.202 3.760 3.960 0.003 0.000 0.255 134 G HA3 -0.202 3.760 3.960 0.003 0.000 0.255 134 G C -0.089 174.764 174.900 -0.077 0.000 1.062 134 G CA 0.293 45.287 45.100 -0.177 0.000 0.815 134 G HN 0.494 nan 8.290 nan 0.000 0.497 135 I N -0.413 120.134 120.570 -0.040 0.000 2.392 135 I HA 0.543 4.715 4.170 0.003 0.000 0.295 135 I C 0.473 176.580 176.117 -0.016 0.000 0.985 135 I CA -0.715 60.572 61.300 -0.022 0.000 1.221 135 I CB 1.807 39.784 38.000 -0.038 0.000 1.366 135 I HN 0.051 nan 8.210 nan 0.000 0.467 136 K N 4.253 124.648 120.400 -0.008 0.000 2.295 136 K HA 0.468 4.789 4.320 0.003 0.000 0.239 136 K C -1.089 175.494 176.600 -0.029 0.000 0.991 136 K CA -0.677 55.608 56.287 -0.003 0.000 0.845 136 K CB 2.061 34.570 32.500 0.016 0.000 1.197 136 K HN 0.531 nan 8.250 nan 0.000 0.441 137 Q N 1.984 121.773 119.800 -0.018 0.000 2.423 137 Q HA 0.211 4.553 4.340 0.003 0.000 0.278 137 Q C -1.633 174.365 176.000 -0.003 0.000 1.097 137 Q CA -0.575 55.214 55.803 -0.024 0.000 0.809 137 Q CB 2.237 30.979 28.738 0.007 0.000 1.391 137 Q HN 0.574 nan 8.270 nan 0.000 0.428 138 E N 2.606 122.741 120.200 -0.108 0.000 2.014 138 E HA 0.222 4.574 4.350 0.003 0.000 0.275 138 E C -1.390 175.242 176.600 0.052 0.000 0.997 138 E CA -0.329 56.026 56.400 -0.075 0.000 0.804 138 E CB 0.179 29.704 29.700 -0.291 0.000 1.090 138 E HN 0.388 nan 8.360 nan 0.000 0.401 139 F N 4.755 124.714 119.950 0.015 0.000 2.519 139 F HA 0.404 4.933 4.527 0.002 0.000 0.375 139 F C 0.961 176.785 175.800 0.040 0.000 1.084 139 F CA 1.520 59.545 58.000 0.042 0.000 1.147 139 F CB -0.168 38.857 39.000 0.042 0.000 1.088 139 F HN 0.612 nan 8.300 nan 0.000 0.555 154 M N 3.502 123.089 119.600 -0.020 0.000 2.147 154 M HA -0.114 4.368 4.480 0.003 0.000 0.253 154 M C 1.629 177.862 176.300 -0.112 0.000 1.075 154 M CA 2.200 57.448 55.300 -0.087 0.000 1.085 154 M CB -1.096 31.438 32.600 -0.109 0.000 1.305 154 M HN 0.445 nan 8.290 nan 0.000 0.409 155 N N -0.569 118.088 118.700 -0.071 0.000 2.084 155 N HA -0.176 4.566 4.740 0.003 0.000 0.190 155 N C 1.771 177.255 175.510 -0.043 0.000 1.030 155 N CA 1.325 54.338 53.050 -0.060 0.000 0.849 155 N CB -0.342 38.120 38.487 -0.042 0.000 1.012 155 N HN 0.456 nan 8.380 nan 0.000 0.423 156 K N 1.090 121.474 120.400 -0.028 0.000 2.148 156 K HA -0.141 4.181 4.320 0.003 0.000 0.204 156 K C 1.826 178.420 176.600 -0.010 0.000 1.050 156 K CA 1.020 57.298 56.287 -0.014 0.000 0.942 156 K CB 0.113 32.609 32.500 -0.008 0.000 0.724 156 K HN -0.033 nan 8.250 nan 0.000 0.446 157 E N 0.837 121.031 120.200 -0.011 0.000 2.072 157 E HA -0.173 4.179 4.350 0.003 0.000 0.191 157 E C 1.831 178.430 176.600 -0.001 0.000 0.985 157 E CA 0.881 57.287 56.400 0.009 0.000 0.801 157 E CB -0.267 29.455 29.700 0.037 0.000 0.750 157 E HN 0.245 nan 8.360 nan 0.000 0.452 158 L N 0.721 121.914 121.223 -0.050 0.000 2.042 158 L HA -0.174 4.168 4.340 0.003 0.000 0.210 158 L C 1.889 178.748 176.870 -0.018 0.000 1.076 158 L CA 1.817 56.623 54.840 -0.055 0.000 0.749 158 L CB -0.359 41.636 42.059 -0.107 0.000 0.893 158 L HN -0.001 nan 8.230 nan 0.000 0.432 159 K N -0.035 120.355 120.400 -0.017 0.000 2.057 159 K HA -0.234 4.088 4.320 0.003 0.000 0.207 159 K C 2.127 178.731 176.600 0.006 0.000 1.049 159 K CA 1.588 57.872 56.287 -0.005 0.000 0.931 159 K CB -0.405 32.092 32.500 -0.004 0.000 0.714 159 K HN 0.434 nan 8.250 nan 0.000 0.440 160 K N 1.124 121.530 120.400 0.009 0.000 2.002 160 K HA -0.097 4.225 4.320 0.003 0.000 0.209 160 K C 2.207 178.821 176.600 0.023 0.000 1.048 160 K CA 1.206 57.503 56.287 0.016 0.000 0.930 160 K CB -0.137 32.375 32.500 0.019 0.000 0.714 160 K HN 0.015 nan 8.250 nan 0.000 0.438 161 I N 1.132 121.721 120.570 0.031 0.000 2.226 161 I HA -0.284 3.887 4.170 0.003 0.000 0.245 161 I C 2.279 178.417 176.117 0.035 0.000 1.100 161 I CA 1.154 62.480 61.300 0.043 0.000 1.374 161 I CB -0.246 37.794 38.000 0.067 0.000 1.057 161 I HN 0.213 nan 8.210 nan 0.000 0.413 162 I N 0.797 121.383 120.570 0.026 0.000 2.361 162 I HA -0.206 3.966 4.170 0.003 0.000 0.251 162 I C 2.645 178.773 176.117 0.018 0.000 1.133 162 I CA 1.479 62.792 61.300 0.022 0.000 1.413 162 I CB -0.821 37.188 38.000 0.015 0.000 1.073 162 I HN 0.274 nan 8.210 nan 0.000 0.424 163 G N 0.232 109.041 108.800 0.016 0.000 2.404 163 G HA2 -0.235 3.727 3.960 0.003 0.000 0.215 163 G HA3 -0.235 3.727 3.960 0.003 0.000 0.215 163 G C 1.545 176.453 174.900 0.013 0.000 1.174 163 G CA 0.351 45.459 45.100 0.013 0.000 0.780 163 G HN 0.402 nan 8.290 nan 0.000 0.537 164 Q N -0.368 119.442 119.800 0.017 0.000 2.170 164 Q HA 0.002 4.344 4.340 0.003 0.000 0.203 164 Q C 2.456 178.465 176.000 0.014 0.000 0.976 164 Q CA 1.085 56.898 55.803 0.017 0.000 0.858 164 Q CB -0.029 28.723 28.738 0.023 0.000 0.907 164 Q HN 0.405 nan 8.270 nan 0.000 0.433 165 V N 0.094 120.017 119.914 0.016 0.000 3.650 165 V HA -0.017 4.105 4.120 0.003 0.000 0.271 165 V C 1.844 177.940 176.094 0.004 0.000 1.281 165 V CA 0.352 62.658 62.300 0.010 0.000 1.120 165 V CB -0.043 31.791 31.823 0.018 0.000 0.856 165 V HN 0.145 nan 8.190 nan 0.000 0.443 166 R N 2.661 123.165 120.500 0.006 0.000 2.113 166 R HA -0.210 4.132 4.340 0.003 0.000 0.244 166 R C 1.885 178.180 176.300 -0.007 0.000 1.142 166 R CA 2.434 58.535 56.100 0.002 0.000 0.953 166 R CB -0.802 29.502 30.300 0.006 0.000 0.860 166 R HN 0.741 nan 8.270 nan 0.000 0.438 167 D N -0.813 119.582 120.400 -0.008 0.000 2.392 167 D HA -0.147 4.495 4.640 0.003 0.000 0.228 167 D C 0.587 176.874 176.300 -0.022 0.000 1.003 167 D CA 0.546 54.537 54.000 -0.015 0.000 0.917 167 D CB -0.056 40.738 40.800 -0.011 0.000 0.890 167 D HN 0.395 nan 8.370 nan 0.000 0.532 168 Q N 0.099 119.886 119.800 -0.021 0.000 2.280 168 Q HA 0.378 4.720 4.340 0.003 0.000 0.201 168 Q C 0.023 176.001 176.000 -0.036 0.000 0.890 168 Q CA -0.071 55.715 55.803 -0.028 0.000 0.947 168 Q CB 1.205 29.928 28.738 -0.025 0.000 1.081 168 Q HN 0.337 nan 8.270 nan 0.000 0.502 169 A N -0.470 122.326 122.820 -0.040 0.000 2.515 169 A HA 0.414 4.736 4.320 0.003 0.000 0.298 169 A C -0.070 177.458 177.584 -0.092 0.000 1.059 169 A CA -0.586 51.420 52.037 -0.052 0.000 0.698 169 A CB 1.443 20.429 19.000 -0.024 0.000 1.289 169 A HN 0.037 nan 8.150 nan 0.000 0.404 170 E N 0.676 120.772 120.200 -0.174 0.000 2.047 170 E HA -0.046 4.306 4.350 0.003 0.000 0.191 170 E C 0.204 176.576 176.600 -0.381 0.000 0.987 170 E CA 1.807 58.002 56.400 -0.342 0.000 0.799 170 E CB -0.180 29.182 29.700 -0.562 0.000 0.752 170 E HN 0.828 nan 8.360 nan 0.000 0.449 171 H N -1.108 117.965 119.070 0.004 0.000 2.533 171 H HA 0.221 4.778 4.556 0.003 0.000 0.343 171 H C 0.545 175.878 175.328 0.008 0.000 1.160 171 H CA -0.580 55.472 56.048 0.007 0.000 1.218 171 H CB 1.669 31.436 29.762 0.009 0.000 1.566 171 H HN 0.030 nan 8.280 nan 0.000 0.522 172 L N 1.820 123.126 121.223 0.139 0.000 2.079 172 L HA -0.179 4.163 4.340 0.003 0.000 0.210 172 L C 1.775 178.689 176.870 0.073 0.000 1.081 172 L CA 1.783 56.668 54.840 0.076 0.000 0.752 172 L CB -0.463 41.629 42.059 0.056 0.000 0.896 172 L HN 0.553 nan 8.230 nan 0.000 0.433 173 K N -1.091 119.363 120.400 0.089 0.000 2.015 173 K HA -0.224 4.098 4.320 0.003 0.000 0.216 173 K C 1.881 178.526 176.600 0.074 0.000 1.052 173 K CA 2.417 58.747 56.287 0.072 0.000 0.937 173 K CB -0.820 31.719 32.500 0.066 0.000 0.719 173 K HN 0.437 nan 8.250 nan 0.000 0.446 174 T N 1.166 115.774 114.554 0.090 0.000 2.720 174 T HA -0.186 4.166 4.350 0.003 0.000 0.268 174 T C 2.031 176.756 174.700 0.042 0.000 1.037 174 T CA 1.524 63.663 62.100 0.066 0.000 1.144 174 T CB -0.353 68.553 68.868 0.065 0.000 0.864 174 T HN 0.386 nan 8.240 nan 0.000 0.444 175 A N 0.975 123.818 122.820 0.039 0.000 1.933 175 A HA -0.048 4.273 4.320 0.003 0.000 0.218 175 A C 2.616 180.223 177.584 0.038 0.000 1.175 175 A CA 1.372 53.425 52.037 0.028 0.000 0.628 175 A CB -1.044 17.970 19.000 0.023 0.000 0.814 175 A HN 0.362 nan 8.150 nan 0.000 0.444 176 V N 0.095 120.035 119.914 0.043 0.000 2.295 176 V HA -0.266 3.856 4.120 0.003 0.000 0.246 176 V C 2.727 178.860 176.094 0.064 0.000 1.049 176 V CA 2.076 64.402 62.300 0.044 0.000 1.024 176 V CB -0.728 31.117 31.823 0.037 0.000 0.648 176 V HN 0.556 nan 8.190 nan 0.000 0.447 177 Q N -0.926 118.918 119.800 0.074 0.000 2.167 177 Q HA -0.100 4.242 4.340 0.003 0.000 0.202 177 Q C 2.154 178.226 176.000 0.120 0.000 0.970 177 Q CA 1.568 57.431 55.803 0.100 0.000 0.855 177 Q CB -0.431 28.365 28.738 0.096 0.000 0.911 177 Q HN 0.600 nan 8.270 nan 0.000 0.438 178 M N -0.035 119.607 119.600 0.070 0.000 2.117 178 M HA -0.130 4.352 4.480 0.003 0.000 0.262 178 M C 2.244 178.622 176.300 0.130 0.000 1.065 178 M CA 1.646 56.972 55.300 0.044 0.000 1.114 178 M CB -0.377 32.215 32.600 -0.013 0.000 1.361 178 M HN 0.179 nan 8.290 nan 0.000 0.408 179 A N -0.353 122.530 122.820 0.104 0.000 1.933 179 A HA -0.096 4.226 4.320 0.003 0.000 0.218 179 A C 2.229 179.904 177.584 0.151 0.000 1.175 179 A CA 1.500 53.604 52.037 0.112 0.000 0.628 179 A CB -0.946 18.093 19.000 0.065 0.000 0.814 179 A HN 0.300 nan 8.150 nan 0.000 0.444 180 V N -1.169 118.829 119.914 0.140 0.000 2.343 180 V HA -0.228 3.894 4.120 0.003 0.000 0.247 180 V C 2.249 178.462 176.094 0.197 0.000 1.051 180 V CA 2.088 64.466 62.300 0.129 0.000 1.036 180 V CB -0.916 30.963 31.823 0.094 0.000 0.654 180 V HN 0.654 nan 8.190 nan 0.000 0.451 181 F N 0.646 120.639 119.950 0.071 0.000 2.095 181 F HA -0.216 4.316 4.527 0.008 0.000 0.298 181 F C 2.193 178.035 175.800 0.070 0.000 1.104 181 F CA 1.718 59.763 58.000 0.074 0.000 1.232 181 F CB -0.297 38.742 39.000 0.064 0.000 0.987 181 F HN 0.036 nan 8.300 nan 0.000 0.475 182 I N 0.406 121.241 120.570 0.441 0.000 2.208 182 I HA -0.317 3.855 4.170 0.003 0.000 0.245 182 I C 2.476 178.667 176.117 0.123 0.000 1.097 182 I CA 2.046 63.514 61.300 0.280 0.000 1.363 182 I CB -1.885 36.244 38.000 0.215 0.000 1.051 182 I HN 0.318 nan 8.210 nan 0.000 0.413 183 H N 1.826 120.925 119.070 0.049 0.000 2.293 183 H HA -0.116 4.442 4.556 0.002 0.000 0.300 183 H C 1.921 177.231 175.328 -0.030 0.000 1.082 183 H CA 2.110 58.159 56.048 0.002 0.000 1.308 183 H CB 0.005 29.761 29.762 -0.011 0.000 1.375 183 H HN 0.222 nan 8.280 nan 0.000 0.495 184 N N 0.096 118.766 118.700 -0.050 0.000 2.381 184 N HA -0.085 4.657 4.740 0.003 0.000 0.182 184 N C 1.330 176.752 175.510 -0.148 0.000 1.025 184 N CA 0.910 53.907 53.050 -0.089 0.000 0.888 184 N CB 0.018 38.514 38.487 0.014 0.000 0.965 184 N HN 0.302 nan 8.380 nan 0.000 0.438 185 K N 0.686 120.964 120.400 -0.202 0.000 2.323 185 K HA 0.146 4.467 4.320 0.003 0.000 0.197 185 K C 0.389 176.917 176.600 -0.120 0.000 1.043 185 K CA 0.051 56.217 56.287 -0.202 0.000 0.997 185 K CB 0.247 32.556 32.500 -0.319 0.000 0.807 185 K HN 0.040 nan 8.250 nan 0.000 0.497 186 K N 1.752 122.084 120.400 -0.114 0.000 2.511 186 K HA -0.012 4.310 4.320 0.003 0.000 0.280 186 K C -0.610 175.938 176.600 -0.086 0.000 1.008 186 K CA 0.464 56.701 56.287 -0.083 0.000 1.050 186 K CB 0.374 32.818 32.500 -0.094 0.000 0.889 186 K HN 0.020 nan 8.250 nan 0.000 0.484 187 R N 2.638 123.106 120.500 -0.053 0.000 2.295 187 R HA 0.156 4.497 4.340 0.003 0.000 0.324 187 R C -0.282 175.995 176.300 -0.038 0.000 0.968 187 R CA -0.656 55.416 56.100 -0.046 0.000 0.837 187 R CB 1.156 31.437 30.300 -0.031 0.000 1.133 187 R HN 0.464 nan 8.270 nan 0.000 0.450 188 K N 2.054 122.429 120.400 -0.041 0.000 2.166 188 K HA 0.126 4.447 4.320 0.003 0.000 0.273 188 K C 0.688 177.275 176.600 -0.022 0.000 1.095 188 K CA 0.156 56.423 56.287 -0.032 0.000 0.985 188 K CB -0.323 32.156 32.500 -0.035 0.000 1.172 188 K HN 0.821 nan 8.250 nan 0.000 0.401 189 G N 1.564 110.354 108.800 -0.017 0.000 2.624 189 G HA2 0.456 4.417 3.960 0.003 0.000 0.292 189 G HA3 0.456 4.417 3.960 0.003 0.000 0.292 189 G C 0.767 175.660 174.900 -0.011 0.000 0.777 189 G CA 0.729 45.822 45.100 -0.012 0.000 1.883 189 G HN 1.355 nan 8.290 nan 0.000 0.505 190 G N -0.235 108.558 108.800 -0.012 0.000 2.566 190 G HA2 0.508 4.470 3.960 0.003 0.000 0.138 190 G HA3 0.508 4.470 3.960 0.003 0.000 0.138 190 G C 0.046 174.938 174.900 -0.013 0.000 1.133 190 G CA -0.065 45.029 45.100 -0.011 0.000 1.037 190 G HN 1.336 nan 8.290 nan 0.000 0.491 191 I N 0.616 121.178 120.570 -0.013 0.000 2.683 191 I HA 0.533 4.705 4.170 0.003 0.000 0.286 191 I C 2.026 178.133 176.117 -0.017 0.000 1.175 191 I CA 1.645 62.937 61.300 -0.014 0.000 1.429 191 I CB -0.360 37.632 38.000 -0.013 0.000 1.371 191 I HN 2.696 nan 8.210 nan 0.000 0.569 192 G N 3.322 112.112 108.800 -0.017 0.000 4.365 192 G HA2 0.157 4.119 3.960 0.003 0.000 0.214 192 G HA3 0.157 4.119 3.960 0.003 0.000 0.214 192 G C 2.078 176.966 174.900 -0.019 0.000 1.450 192 G CA 1.185 46.273 45.100 -0.019 0.000 0.937 192 G HN 3.143 nan 8.290 nan 0.000 0.625 193 G N -0.735 108.052 108.800 -0.021 0.000 2.272 193 G HA2 0.424 4.386 3.960 0.003 0.000 0.280 193 G HA3 0.424 4.386 3.960 0.003 0.000 0.280 193 G C 0.650 175.535 174.900 -0.025 0.000 1.067 193 G CA 1.537 46.625 45.100 -0.021 0.000 0.902 193 G HN 2.600 nan 8.290 nan 0.000 0.500 194 Y N -1.272 119.010 120.300 -0.031 0.000 2.609 194 Y HA 0.876 5.427 4.550 0.003 0.000 0.342 194 Y C 0.442 176.314 175.900 -0.048 0.000 1.058 194 Y CA -0.449 57.630 58.100 -0.035 0.000 1.055 194 Y CB 1.171 39.611 38.460 -0.033 0.000 1.292 194 Y HN 1.441 nan 8.280 nan 0.000 0.476 195 S N 0.823 116.491 115.700 -0.054 0.000 2.687 195 S HA 0.621 5.093 4.470 0.003 0.000 0.283 195 S C 1.470 176.030 174.600 -0.066 0.000 1.170 195 S CA 0.046 58.201 58.200 -0.074 0.000 1.008 195 S CB 1.306 64.457 63.200 -0.080 0.000 1.026 195 S HN 2.262 nan 8.310 nan 0.000 0.541 196 A N 1.542 124.310 122.820 -0.086 0.000 1.908 196 A HA 0.094 4.416 4.320 0.003 0.000 0.218 196 A C 2.157 179.762 177.584 0.035 0.000 1.181 196 A CA 1.881 53.900 52.037 -0.031 0.000 0.627 196 A CB -1.843 17.125 19.000 -0.053 0.000 0.818 196 A HN 1.190 nan 8.150 nan 0.000 0.445 197 G N -0.705 108.136 108.800 0.069 0.000 2.432 197 G HA2 -0.183 3.779 3.960 0.003 0.000 0.219 197 G HA3 -0.183 3.779 3.960 0.003 0.000 0.219 197 G C 1.434 176.324 174.900 -0.017 0.000 1.135 197 G CA 1.003 46.166 45.100 0.105 0.000 0.767 197 G HN 0.681 nan 8.290 nan 0.000 0.550 198 E N -0.016 120.166 120.200 -0.030 0.000 2.112 198 E HA 0.011 4.362 4.350 0.003 0.000 0.190 198 E C 2.745 179.309 176.600 -0.061 0.000 0.979 198 E CA 0.140 56.517 56.400 -0.039 0.000 0.814 198 E CB -0.038 29.642 29.700 -0.033 0.000 0.762 198 E HN 0.306 nan 8.360 nan 0.000 0.460 199 R N 0.730 121.189 120.500 -0.068 0.000 2.081 199 R HA -0.097 4.244 4.340 0.003 0.000 0.235 199 R C 2.525 178.748 176.300 -0.129 0.000 1.131 199 R CA 1.065 57.120 56.100 -0.075 0.000 0.960 199 R CB -0.382 29.884 30.300 -0.056 0.000 0.856 199 R HN 0.225 nan 8.270 nan 0.000 0.436 200 I N 0.629 121.056 120.570 -0.237 0.000 2.179 200 I HA -0.258 3.913 4.170 0.003 0.000 0.242 200 I C 1.870 177.783 176.117 -0.340 0.000 1.088 200 I CA 1.337 62.342 61.300 -0.492 0.000 1.357 200 I CB 0.042 37.432 38.000 -1.017 0.000 1.051 200 I HN -0.041 nan 8.210 nan 0.000 0.409 201 V N 1.161 120.958 119.914 -0.196 0.000 2.407 201 V HA -0.313 3.808 4.120 0.003 0.000 0.248 201 V C 2.172 178.245 176.094 -0.035 0.000 1.055 201 V CA 2.351 64.627 62.300 -0.039 0.000 1.049 201 V CB -0.858 30.973 31.823 0.014 0.000 0.662 201 V HN 0.559 nan 8.190 nan 0.000 0.455 202 D N 0.166 120.535 120.400 -0.053 0.000 2.084 202 D HA -0.152 4.490 4.640 0.003 0.000 0.196 202 D C 2.002 178.284 176.300 -0.030 0.000 0.985 202 D CA 1.539 55.519 54.000 -0.034 0.000 0.826 202 D CB -0.183 40.595 40.800 -0.035 0.000 0.978 202 D HN 0.396 nan 8.370 nan 0.000 0.456 203 I N 0.308 120.851 120.570 -0.045 0.000 2.208 203 I HA -0.259 3.912 4.170 0.003 0.000 0.245 203 I C 2.352 178.465 176.117 -0.008 0.000 1.097 203 I CA 0.899 62.185 61.300 -0.024 0.000 1.363 203 I CB -0.233 37.761 38.000 -0.008 0.000 1.051 203 I HN 0.163 nan 8.210 nan 0.000 0.413 204 I N 0.446 121.005 120.570 -0.019 0.000 2.252 204 I HA -0.236 3.936 4.170 0.003 0.000 0.245 204 I C 2.789 178.924 176.117 0.029 0.000 1.102 204 I CA 1.155 62.470 61.300 0.025 0.000 1.385 204 I CB -0.499 37.539 38.000 0.063 0.000 1.064 204 I HN 0.171 nan 8.210 nan 0.000 0.414 205 A N 0.605 123.435 122.820 0.017 0.000 1.902 205 A HA -0.193 4.129 4.320 0.003 0.000 0.217 205 A C 2.390 179.979 177.584 0.008 0.000 1.181 205 A CA 2.425 54.470 52.037 0.014 0.000 0.623 205 A CB -1.076 17.929 19.000 0.008 0.000 0.818 205 A HN 0.367 nan 8.150 nan 0.000 0.443 206 T N -0.340 114.216 114.554 0.004 0.000 2.708 206 T HA -0.162 4.190 4.350 0.003 0.000 0.266 206 T C 1.674 176.378 174.700 0.006 0.000 1.037 206 T CA 1.769 63.870 62.100 0.002 0.000 1.146 206 T CB -0.457 68.410 68.868 -0.002 0.000 0.865 206 T HN 0.681 nan 8.240 nan 0.000 0.435 207 D N 0.660 121.066 120.400 0.012 0.000 2.123 207 D HA -0.073 4.569 4.640 0.003 0.000 0.196 207 D C 1.970 178.280 176.300 0.015 0.000 0.992 207 D CA 0.920 54.930 54.000 0.016 0.000 0.833 207 D CB -0.272 40.544 40.800 0.027 0.000 0.954 207 D HN 0.375 nan 8.370 nan 0.000 0.455 208 I N -0.145 120.436 120.570 0.017 0.000 2.179 208 I HA -0.281 3.890 4.170 0.003 0.000 0.242 208 I C 3.003 179.124 176.117 0.006 0.000 1.088 208 I CA 1.602 62.910 61.300 0.013 0.000 1.357 208 I CB -0.960 37.048 38.000 0.013 0.000 1.051 208 I HN 0.208 nan 8.210 nan 0.000 0.409 209 Q N 0.706 120.509 119.800 0.005 0.000 2.096 209 Q HA -0.284 4.058 4.340 0.003 0.000 0.204 209 Q C 2.281 178.282 176.000 0.001 0.000 0.982 209 Q CA 2.642 58.446 55.803 0.002 0.000 0.850 209 Q CB -1.905 26.834 28.738 0.001 0.000 0.901 209 Q HN 0.723 nan 8.270 nan 0.000 0.422 210 T N -2.104 112.452 114.554 0.002 0.000 2.915 210 T HA -0.038 4.314 4.350 0.003 0.000 0.269 210 T C 1.792 176.493 174.700 0.001 0.000 1.071 210 T CA 1.343 63.444 62.100 0.002 0.000 1.132 210 T CB -0.047 68.823 68.868 0.002 0.000 0.878 210 T HN 0.620 nan 8.240 nan 0.000 0.479 211 K N 0.646 121.048 120.400 0.003 0.000 2.379 211 K HA 0.215 4.537 4.320 0.003 0.000 0.194 211 K C 0.978 177.577 176.600 -0.001 0.000 1.031 211 K CA -0.079 56.209 56.287 0.001 0.000 1.037 211 K CB 0.261 32.763 32.500 0.003 0.000 0.824 211 K HN 0.564 nan 8.250 nan 0.000 0.516 212 E N 0.000 120.199 120.200 -0.001 0.000 2.725 212 E HA 0.000 4.352 4.350 0.003 0.000 0.291 212 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 212 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440