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 2a54_1_D DATA FIRST_RESID 66 DATA SEQUENCE SKTFIKYVSG IPDYFKQSFP EGFTWERTTT YEDGGFLTAH QDTSLDGDCL DATA SEQUENCE VYKVKILGNN FPADGPVMQN KAGRWEPSTE IVYEVDGVLR GQSLMALKCP DATA SEQUENCE GGRHLTCHLH TTYRSKKPAS ALKMPGFHFE DHRIEIMEEV EKGKCYKQYE DATA SEQUENCE AAVGRYCDAA PSKLGHN 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.715 174.600 0.192 0.000 1.055 66 S CA 0.000 58.254 58.200 0.089 0.000 1.107 66 S CB 0.000 63.353 63.200 0.255 0.000 0.593 67 K N 0.692 121.105 120.400 0.022 0.000 2.459 67 K HA 0.103 4.423 4.320 0.000 0.000 0.193 67 K C 1.479 177.929 176.600 -0.249 0.000 1.030 67 K CA 0.648 56.685 56.287 -0.416 0.000 1.026 67 K CB -0.340 31.323 32.500 -1.394 0.000 0.809 67 K HN 0.539 nan 8.250 nan 0.000 0.504 68 T N 0.598 115.254 114.554 0.170 0.000 2.962 68 T HA -0.031 4.319 4.350 0.000 0.000 0.270 68 T C 0.402 174.982 174.700 -0.201 0.000 1.088 68 T CA 0.740 62.894 62.100 0.090 0.000 1.127 68 T CB -0.166 68.743 68.868 0.069 0.000 0.883 68 T HN 0.049 nan 8.240 nan 0.000 0.493 69 F N 1.761 121.753 119.950 0.070 0.000 2.441 69 F HA 0.500 5.025 4.527 -0.002 0.000 0.337 69 F C -0.040 175.718 175.800 -0.071 0.000 1.182 69 F CA -0.939 57.071 58.000 0.017 0.000 1.279 69 F CB -0.222 38.787 39.000 0.014 0.000 1.614 69 F HN -0.026 nan 8.300 nan 0.000 0.574 70 I N 1.369 121.943 120.570 0.007 0.000 2.533 70 I HA 0.273 4.443 4.170 0.000 0.000 0.290 70 I C -0.340 175.672 176.117 -0.175 0.000 1.056 70 I CA -1.097 60.094 61.300 -0.181 0.000 1.057 70 I CB 2.400 40.153 38.000 -0.411 0.000 1.240 70 I HN 0.131 nan 8.210 nan 0.000 0.423 71 K N 6.037 126.313 120.400 -0.206 0.000 2.273 71 K HA 0.321 4.642 4.320 0.000 0.000 0.287 71 K C -1.494 174.964 176.600 -0.235 0.000 1.089 71 K CA -0.264 55.947 56.287 -0.127 0.000 0.909 71 K CB 0.385 32.840 32.500 -0.075 0.000 1.123 71 K HN 0.384 nan 8.250 nan 0.000 0.473 72 Y N 3.286 123.551 120.300 -0.059 0.000 2.313 72 Y HA 0.179 4.728 4.550 -0.001 0.000 0.332 72 Y C 0.607 176.452 175.900 -0.091 0.000 1.071 72 Y CA -0.528 57.511 58.100 -0.101 0.000 1.169 72 Y CB 1.274 39.659 38.460 -0.125 0.000 1.192 72 Y HN 0.347 nan 8.280 nan 0.000 0.487 73 V N -1.024 118.907 119.914 0.028 0.000 3.234 73 V HA 0.599 4.719 4.120 0.000 0.000 0.317 73 V C 0.478 176.558 176.094 -0.024 0.000 1.147 73 V CA -0.945 61.357 62.300 0.003 0.000 1.037 73 V CB 1.375 33.192 31.823 -0.010 0.000 1.148 73 V HN 0.843 nan 8.190 nan 0.000 0.455 74 S N 0.311 116.021 115.700 0.018 0.000 3.445 74 S HA -0.147 4.323 4.470 0.000 0.000 0.319 74 S C 1.391 176.037 174.600 0.078 0.000 1.209 74 S CA 1.621 59.864 58.200 0.072 0.000 0.934 74 S CB -1.769 61.508 63.200 0.128 0.000 0.999 74 S HN 2.789 nan 8.310 nan 0.000 0.582 75 G N -0.101 108.716 108.800 0.028 0.000 2.155 75 G HA2 -0.322 3.638 3.960 0.000 0.000 0.257 75 G HA3 -0.322 3.638 3.960 0.000 0.000 0.257 75 G C 0.073 174.951 174.900 -0.036 0.000 0.983 75 G CA 0.213 45.322 45.100 0.015 0.000 0.676 75 G HN 0.796 nan 8.290 nan 0.000 0.528 76 I N 2.245 122.749 120.570 -0.111 0.000 2.662 76 I HA 0.165 4.335 4.170 0.000 0.000 0.285 76 I C -1.321 174.573 176.117 -0.373 0.000 1.161 76 I CA -1.499 59.651 61.300 -0.250 0.000 1.415 76 I CB 0.503 38.260 38.000 -0.405 0.000 1.385 76 I HN -0.059 nan 8.210 nan 0.000 0.552 77 P HA -0.033 nan 4.420 nan 0.000 0.267 77 P C -0.719 176.181 177.300 -0.666 0.000 1.200 77 P CA -0.066 62.817 63.100 -0.362 0.000 0.772 77 P CB 0.457 32.030 31.700 -0.212 0.000 0.855 78 D N 1.509 121.576 120.400 -0.555 0.000 2.477 78 D HA 0.049 4.689 4.640 0.000 0.000 0.239 78 D C 0.512 176.623 176.300 -0.316 0.000 1.102 78 D CA -0.544 53.086 54.000 -0.616 0.000 0.901 78 D CB 0.039 40.660 40.800 -0.297 0.000 1.026 78 D HN 0.299 nan 8.370 nan 0.000 0.515 79 Y N 3.676 123.635 120.300 -0.568 0.000 2.207 79 Y HA -0.221 4.330 4.550 0.002 0.000 0.287 79 Y C 1.131 176.611 175.900 -0.699 0.000 1.156 79 Y CA 1.773 59.472 58.100 -0.667 0.000 1.182 79 Y CB -0.103 37.799 38.460 -0.929 0.000 0.979 79 Y HN 0.348 nan 8.280 nan 0.000 0.521 80 F N -0.078 119.726 119.950 -0.243 0.000 2.118 80 F HA -0.081 4.446 4.527 -0.001 0.000 0.293 80 F C 2.305 178.053 175.800 -0.087 0.000 1.102 80 F CA 1.391 59.137 58.000 -0.424 0.000 1.247 80 F CB -0.547 38.197 39.000 -0.427 0.000 1.017 80 F HN -0.231 nan 8.300 nan 0.000 0.475 81 K N 0.317 120.852 120.400 0.226 0.000 2.097 81 K HA -0.195 4.126 4.320 0.000 0.000 0.206 81 K C 1.928 178.634 176.600 0.176 0.000 1.049 81 K CA 1.381 57.843 56.287 0.292 0.000 0.933 81 K CB -0.399 32.203 32.500 0.171 0.000 0.717 81 K HN 0.393 nan 8.250 nan 0.000 0.442 82 Q N 0.174 119.956 119.800 -0.031 0.000 2.364 82 Q HA -0.073 4.268 4.340 0.000 0.000 0.209 82 Q C 1.592 177.507 176.000 -0.142 0.000 0.977 82 Q CA 0.997 56.742 55.803 -0.096 0.000 0.885 82 Q CB 0.101 28.730 28.738 -0.181 0.000 0.941 82 Q HN 0.159 nan 8.270 nan 0.000 0.464 83 S N -0.162 115.391 115.700 -0.244 0.000 2.562 83 S HA 0.068 4.539 4.470 0.000 0.000 0.221 83 S C 0.099 174.498 174.600 -0.335 0.000 0.975 83 S CA 0.033 58.026 58.200 -0.344 0.000 0.918 83 S CB 0.084 63.034 63.200 -0.417 0.000 0.772 83 S HN 0.166 nan 8.310 nan 0.000 0.531 84 F N 2.366 122.343 119.950 0.045 0.000 2.382 84 F HA 0.269 4.798 4.527 0.002 0.000 0.331 84 F C -0.933 174.876 175.800 0.015 0.000 1.121 84 F CA -2.057 55.971 58.000 0.046 0.000 1.183 84 F CB 0.317 39.351 39.000 0.056 0.000 1.207 84 F HN -0.068 nan 8.300 nan 0.000 0.555 85 P HA -0.030 nan 4.420 nan 0.000 0.236 85 P C 0.585 178.009 177.300 0.208 0.000 1.177 85 P CA 0.911 64.171 63.100 0.266 0.000 0.773 85 P CB 0.252 32.036 31.700 0.140 0.000 0.878 86 E N 0.515 120.755 120.200 0.067 0.000 2.051 86 E HA 0.119 4.469 4.350 0.000 0.000 0.192 86 E C 1.439 178.011 176.600 -0.047 0.000 0.991 86 E CA 1.568 57.972 56.400 0.006 0.000 0.799 86 E CB -0.723 28.960 29.700 -0.028 0.000 0.748 86 E HN 0.363 nan 8.360 nan 0.000 0.449 87 G N -0.776 107.882 108.800 -0.237 0.000 2.500 87 G HA2 0.046 4.006 3.960 0.000 0.000 0.209 87 G HA3 0.046 4.006 3.960 0.000 0.000 0.209 87 G C -0.761 174.044 174.900 -0.158 0.000 1.283 87 G CA -0.549 44.316 45.100 -0.392 0.000 0.960 87 G HN 0.412 nan 8.290 nan 0.000 0.528 88 F N -2.209 117.647 119.950 -0.157 0.000 2.741 88 F HA 0.884 5.412 4.527 0.001 0.000 0.313 88 F C -0.051 175.771 175.800 0.037 0.000 1.153 88 F CA -0.235 57.741 58.000 -0.039 0.000 0.931 88 F CB 1.304 40.319 39.000 0.026 0.000 1.335 88 F HN 1.343 nan 8.300 nan 0.000 0.460 89 T N -1.384 113.351 114.554 0.301 0.000 2.907 89 T HA 0.776 5.126 4.350 0.000 0.000 0.290 89 T C -1.465 173.462 174.700 0.378 0.000 1.066 89 T CA -0.617 61.541 62.100 0.096 0.000 1.012 89 T CB 2.349 71.209 68.868 -0.013 0.000 1.184 89 T HN 1.323 nan 8.240 nan 0.000 0.522 90 W N 0.716 122.059 121.300 0.071 0.000 3.083 90 W HA 0.729 5.388 4.660 -0.000 0.000 0.333 90 W C -1.466 174.997 176.519 -0.094 0.000 1.217 90 W CA -1.029 56.334 57.345 0.030 0.000 1.170 90 W CB 1.187 30.708 29.460 0.101 0.000 1.437 90 W HN 1.050 nan 8.180 nan 0.000 0.557 91 E N 2.167 122.559 120.200 0.320 0.000 2.314 91 E HA 0.754 5.105 4.350 0.000 0.000 0.272 91 E C -1.621 175.140 176.600 0.268 0.000 0.884 91 E CA -1.132 55.423 56.400 0.258 0.000 0.753 91 E CB 3.510 33.312 29.700 0.170 0.000 1.213 91 E HN 0.561 nan 8.360 nan 0.000 0.432 92 R N 1.411 122.086 120.500 0.292 0.000 2.604 92 R HA 0.386 4.727 4.340 0.000 0.000 0.270 92 R C -1.587 174.817 176.300 0.174 0.000 1.052 92 R CA -0.402 55.808 56.100 0.184 0.000 0.902 92 R CB 2.651 33.042 30.300 0.152 0.000 1.233 92 R HN 0.677 nan 8.270 nan 0.000 0.455 93 T N 2.219 116.857 114.554 0.140 0.000 2.824 93 T HA 0.364 4.714 4.350 0.000 0.000 0.282 93 T C -0.869 173.955 174.700 0.206 0.000 0.993 93 T CA -0.366 61.837 62.100 0.172 0.000 0.967 93 T CB 1.736 70.675 68.868 0.119 0.000 0.960 93 T HN 0.438 nan 8.240 nan 0.000 0.441 94 T N 3.103 117.786 114.554 0.215 0.000 2.758 94 T HA 0.535 4.885 4.350 0.000 0.000 0.285 94 T C 0.286 175.070 174.700 0.141 0.000 0.981 94 T CA -0.729 61.454 62.100 0.137 0.000 0.965 94 T CB 0.857 69.789 68.868 0.107 0.000 0.927 94 T HN 0.707 nan 8.240 nan 0.000 0.448 95 T N 1.709 116.276 114.554 0.020 0.000 2.756 95 T HA 0.555 4.905 4.350 0.000 0.000 0.290 95 T C -0.595 173.977 174.700 -0.214 0.000 0.985 95 T CA -0.702 61.309 62.100 -0.148 0.000 0.955 95 T CB 0.055 68.865 68.868 -0.096 0.000 0.930 95 T HN 0.361 nan 8.240 nan 0.000 0.451 96 Y N 2.152 122.310 120.300 -0.237 0.000 2.301 96 Y HA 0.233 4.783 4.550 -0.000 0.000 0.325 96 Y C 1.926 177.752 175.900 -0.123 0.000 1.203 96 Y CA -0.897 57.150 58.100 -0.089 0.000 1.255 96 Y CB 1.193 39.637 38.460 -0.027 0.000 1.232 96 Y HN 0.829 nan 8.280 nan 0.000 0.501 97 E N -0.297 119.956 120.200 0.090 0.000 2.333 97 E HA -0.191 4.159 4.350 0.000 0.000 0.198 97 E C 0.273 176.894 176.600 0.035 0.000 1.007 97 E CA 1.482 57.910 56.400 0.045 0.000 0.845 97 E CB -0.110 29.628 29.700 0.063 0.000 0.766 97 E HN 0.733 nan 8.360 nan 0.000 0.507 98 D N -0.593 119.842 120.400 0.059 0.000 2.368 98 D HA 0.138 4.778 4.640 0.000 0.000 0.218 98 D C 1.251 177.531 176.300 -0.033 0.000 1.112 98 D CA 0.337 54.354 54.000 0.028 0.000 0.834 98 D CB 0.668 41.503 40.800 0.058 0.000 0.953 98 D HN 0.323 nan 8.370 nan 0.000 0.505 99 G N -0.804 107.925 108.800 -0.117 0.000 2.231 99 G HA2 -0.123 3.837 3.960 0.000 0.000 0.206 99 G HA3 -0.123 3.837 3.960 0.000 0.000 0.206 99 G C 0.682 175.330 174.900 -0.419 0.000 0.996 99 G CA -0.176 44.795 45.100 -0.214 0.000 0.645 99 G HN 0.725 nan 8.290 nan 0.000 0.498 100 G N -0.113 108.364 108.800 -0.537 0.000 2.544 100 G HA2 0.531 4.491 3.960 0.000 0.000 0.242 100 G HA3 0.531 4.491 3.960 0.000 0.000 0.242 100 G C -0.582 173.786 174.900 -0.885 0.000 1.247 100 G CA -0.161 44.236 45.100 -1.172 0.000 0.840 100 G HN 0.358 nan 8.290 nan 0.000 0.578 101 F N 0.401 120.009 119.950 -0.570 0.000 2.551 101 F HA 0.484 5.011 4.527 0.000 0.000 0.316 101 F C -0.163 175.692 175.800 0.091 0.000 1.089 101 F CA -1.034 56.910 58.000 -0.093 0.000 0.915 101 F CB 2.448 41.415 39.000 -0.055 0.000 1.186 101 F HN 0.179 nan 8.300 nan 0.000 0.456 102 L N 3.214 124.718 121.223 0.467 0.000 2.406 102 L HA 0.550 4.890 4.340 0.000 0.000 0.270 102 L C -1.075 175.992 176.870 0.327 0.000 0.982 102 L CA 0.018 55.127 54.840 0.448 0.000 0.843 102 L CB 1.331 43.729 42.059 0.565 0.000 1.225 102 L HN 0.616 nan 8.230 nan 0.000 0.412 103 T N 3.910 118.617 114.554 0.254 0.000 2.823 103 T HA 0.875 5.225 4.350 0.000 0.000 0.279 103 T C -0.251 174.565 174.700 0.195 0.000 0.998 103 T CA -0.391 61.829 62.100 0.200 0.000 0.994 103 T CB 1.837 70.784 68.868 0.132 0.000 0.960 103 T HN 0.770 nan 8.240 nan 0.000 0.448 104 A N 2.221 125.175 122.820 0.224 0.000 2.539 104 A HA 0.737 5.058 4.320 0.000 0.000 0.296 104 A C -1.408 176.238 177.584 0.104 0.000 1.073 104 A CA -0.736 51.415 52.037 0.190 0.000 0.700 104 A CB 1.521 20.706 19.000 0.310 0.000 1.296 104 A HN 0.902 nan 8.150 nan 0.000 0.405 105 H N 1.584 120.543 119.070 -0.185 0.000 2.679 105 H HA 0.590 5.146 4.556 0.000 0.000 0.360 105 H C -1.641 173.323 175.328 -0.607 0.000 1.105 105 H CA -0.260 55.581 56.048 -0.345 0.000 1.196 105 H CB 1.885 31.540 29.762 -0.178 0.000 1.636 105 H HN 0.699 nan 8.280 nan 0.000 0.531 106 Q N 3.783 122.638 119.800 -1.576 0.000 2.331 106 Q HA 0.212 4.552 4.340 0.000 0.000 0.272 106 Q C -1.784 173.593 176.000 -1.038 0.000 1.062 106 Q CA -0.738 54.275 55.803 -1.317 0.000 0.806 106 Q CB 2.612 30.234 28.738 -1.861 0.000 1.312 106 Q HN 0.850 nan 8.270 nan 0.000 0.431 107 D N 0.879 120.945 120.400 -0.557 0.000 2.256 107 D HA 0.462 5.102 4.640 0.000 0.000 0.246 107 D C -1.306 174.842 176.300 -0.254 0.000 1.042 107 D CA -0.044 53.757 54.000 -0.333 0.000 0.841 107 D CB 1.461 42.180 40.800 -0.134 0.000 1.223 107 D HN 0.265 nan 8.370 nan 0.000 0.470 108 T N 2.268 116.618 114.554 -0.339 0.000 2.786 108 T HA 0.570 4.920 4.350 0.000 0.000 0.283 108 T C -0.674 173.938 174.700 -0.146 0.000 0.992 108 T CA -0.710 61.225 62.100 -0.275 0.000 0.954 108 T CB 1.095 69.444 68.868 -0.865 0.000 0.934 108 T HN 0.434 nan 8.240 nan 0.000 0.440 109 S N 2.725 118.463 115.700 0.064 0.000 2.704 109 S HA 0.848 5.319 4.470 0.000 0.000 0.296 109 S C -1.340 173.383 174.600 0.206 0.000 1.138 109 S CA -1.029 57.244 58.200 0.121 0.000 0.875 109 S CB 1.581 64.815 63.200 0.058 0.000 1.151 109 S HN 0.482 nan 8.310 nan 0.000 0.500 110 L N 1.713 123.056 121.223 0.200 0.000 2.343 110 L HA 0.627 4.967 4.340 0.000 0.000 0.278 110 L C -1.482 175.422 176.870 0.057 0.000 0.996 110 L CA -0.162 54.746 54.840 0.113 0.000 0.831 110 L CB 1.395 43.523 42.059 0.115 0.000 1.232 110 L HN 0.854 nan 8.230 nan 0.000 0.413 111 D N 4.446 124.858 120.400 0.020 0.000 2.473 111 D HA 0.545 5.185 4.640 0.000 0.000 0.226 111 D C 0.927 177.226 176.300 -0.003 0.000 1.089 111 D CA 0.932 54.938 54.000 0.010 0.000 0.883 111 D CB 0.927 41.729 40.800 0.002 0.000 1.029 111 D HN 0.872 nan 8.370 nan 0.000 0.517 112 G N 4.982 113.783 108.800 0.001 0.000 2.677 112 G HA2 -0.368 3.592 3.960 0.000 0.000 0.321 112 G HA3 -0.368 3.592 3.960 0.000 0.000 0.321 112 G C 0.716 175.604 174.900 -0.020 0.000 1.181 112 G CA 0.768 45.865 45.100 -0.006 0.000 0.965 112 G HN 0.610 nan 8.290 nan 0.000 0.548 113 D N 0.029 120.414 120.400 -0.024 0.000 2.398 113 D HA 0.268 4.908 4.640 0.000 0.000 0.210 113 D C 0.697 176.971 176.300 -0.043 0.000 1.094 113 D CA 0.625 54.603 54.000 -0.035 0.000 0.839 113 D CB -0.226 40.561 40.800 -0.023 0.000 0.963 113 D HN 0.610 nan 8.370 nan 0.000 0.506 114 C N 1.598 120.874 119.300 -0.041 0.000 2.322 114 C HA 0.558 5.018 4.460 0.000 0.000 0.324 114 C C 0.109 175.063 174.990 -0.059 0.000 1.284 114 C CA -0.892 58.098 59.018 -0.047 0.000 1.606 114 C CB -0.394 27.320 27.740 -0.042 0.000 2.251 114 C HN 0.245 nan 8.230 nan 0.000 0.502 115 L N 5.812 126.990 121.223 -0.075 0.000 2.416 115 L HA 0.461 4.801 4.340 0.000 0.000 0.272 115 L C -0.205 176.552 176.870 -0.189 0.000 1.161 115 L CA 0.026 54.821 54.840 -0.074 0.000 0.845 115 L CB 0.856 42.908 42.059 -0.010 0.000 1.119 115 L HN 0.395 nan 8.230 nan 0.000 0.464 116 V N 3.215 123.073 119.914 -0.093 0.000 2.483 116 V HA 0.375 4.495 4.120 0.000 0.000 0.297 116 V C -0.884 175.261 176.094 0.086 0.000 1.027 116 V CA -0.704 61.539 62.300 -0.096 0.000 0.855 116 V CB 1.451 33.262 31.823 -0.019 0.000 0.995 116 V HN 0.333 nan 8.190 nan 0.000 0.424 117 Y N 2.898 123.202 120.300 0.007 0.000 2.360 117 Y HA 0.652 5.204 4.550 0.003 0.000 0.337 117 Y C 0.284 176.160 175.900 -0.039 0.000 1.039 117 Y CA -2.037 56.048 58.100 -0.025 0.000 1.109 117 Y CB 1.610 40.084 38.460 0.023 0.000 1.201 117 Y HN 0.474 nan 8.280 nan 0.000 0.458 118 K N 2.771 123.217 120.400 0.075 0.000 2.463 118 K HA 0.688 5.008 4.320 0.000 0.000 0.255 118 K C -1.522 175.044 176.600 -0.057 0.000 0.942 118 K CA -0.704 55.593 56.287 0.017 0.000 0.814 118 K CB 2.323 34.826 32.500 0.006 0.000 1.122 118 K HN 0.349 nan 8.250 nan 0.000 0.425 119 V N 2.823 122.721 119.914 -0.026 0.000 2.604 119 V HA 0.410 4.530 4.120 0.000 0.000 0.305 119 V C -0.581 175.505 176.094 -0.013 0.000 1.043 119 V CA -1.014 61.242 62.300 -0.073 0.000 0.888 119 V CB 1.794 33.606 31.823 -0.018 0.000 0.995 119 V HN 0.654 nan 8.190 nan 0.000 0.429 120 K N 4.793 125.187 120.400 -0.011 0.000 2.292 120 K HA 0.779 5.100 4.320 0.000 0.000 0.257 120 K C -1.358 175.271 176.600 0.047 0.000 0.940 120 K CA -0.518 55.787 56.287 0.031 0.000 0.811 120 K CB 2.511 35.037 32.500 0.044 0.000 1.120 120 K HN 0.530 nan 8.250 nan 0.000 0.428 121 I N 3.820 124.428 120.570 0.063 0.000 2.582 121 I HA 0.402 4.572 4.170 0.000 0.000 0.292 121 I C -1.039 175.133 176.117 0.092 0.000 1.066 121 I CA -0.911 60.445 61.300 0.094 0.000 1.053 121 I CB 1.741 39.803 38.000 0.104 0.000 1.241 121 I HN 0.354 nan 8.210 nan 0.000 0.421 122 L N 5.178 126.470 121.223 0.114 0.000 2.441 122 L HA 0.669 5.009 4.340 0.000 0.000 0.270 122 L C -0.132 176.838 176.870 0.167 0.000 0.973 122 L CA -0.422 54.484 54.840 0.110 0.000 0.842 122 L CB 2.004 44.107 42.059 0.073 0.000 1.239 122 L HN 0.704 nan 8.230 nan 0.000 0.406 123 G N 1.944 110.865 108.800 0.203 0.000 2.482 123 G HA2 0.719 4.679 3.960 0.000 0.000 0.317 123 G HA3 0.719 4.679 3.960 0.000 0.000 0.317 123 G C -1.288 173.796 174.900 0.306 0.000 1.241 123 G CA -0.420 44.883 45.100 0.338 0.000 0.967 123 G HN 0.694 nan 8.290 nan 0.000 0.482 124 N N -0.670 118.198 118.700 0.280 0.000 2.823 124 N HA 0.296 5.036 4.740 0.000 0.000 0.251 124 N C 0.077 175.608 175.510 0.035 0.000 1.392 124 N CA -0.877 52.278 53.050 0.174 0.000 0.864 124 N CB 0.934 39.485 38.487 0.106 0.000 1.481 124 N HN 0.348 nan 8.380 nan 0.000 0.508 125 N N -1.821 116.919 118.700 0.067 0.000 2.753 125 N HA -0.177 4.563 4.740 0.000 0.000 0.251 125 N C -1.231 174.220 175.510 -0.098 0.000 1.097 125 N CA 0.697 53.754 53.050 0.013 0.000 0.786 125 N CB -1.205 37.337 38.487 0.091 0.000 1.137 125 N HN 0.494 nan 8.380 nan 0.000 0.566 126 F N 1.966 121.932 119.950 0.026 0.000 2.495 126 F HA 0.220 4.747 4.527 0.000 0.000 0.365 126 F C -1.255 174.534 175.800 -0.019 0.000 1.090 126 F CA -1.296 56.684 58.000 -0.033 0.000 1.235 126 F CB 0.124 39.075 39.000 -0.082 0.000 1.119 126 F HN -0.111 nan 8.300 nan 0.000 0.562 127 P HA 0.089 nan 4.420 nan 0.000 0.268 127 P C 0.078 177.423 177.300 0.076 0.000 1.204 127 P CA -0.070 63.077 63.100 0.079 0.000 0.768 127 P CB 0.976 32.708 31.700 0.053 0.000 0.842 128 A N 3.425 126.278 122.820 0.054 0.000 1.978 128 A HA -0.190 4.131 4.320 0.000 0.000 0.220 128 A C 1.435 179.032 177.584 0.023 0.000 1.170 128 A CA 1.915 53.975 52.037 0.038 0.000 0.636 128 A CB -0.924 18.094 19.000 0.030 0.000 0.810 128 A HN 0.639 nan 8.150 nan 0.000 0.448 129 D N -0.864 119.550 120.400 0.022 0.000 2.339 129 D HA 0.212 4.852 4.640 0.000 0.000 0.217 129 D C 0.864 177.169 176.300 0.009 0.000 1.050 129 D CA 0.531 54.538 54.000 0.012 0.000 0.856 129 D CB -0.655 40.153 40.800 0.012 0.000 0.922 129 D HN 0.270 nan 8.370 nan 0.000 0.518 130 G N 0.990 109.801 108.800 0.017 0.000 2.528 130 G HA2 0.350 4.310 3.960 0.000 0.000 0.289 130 G HA3 0.350 4.310 3.960 0.000 0.000 0.289 130 G C -1.733 173.159 174.900 -0.015 0.000 1.192 130 G CA -1.273 43.836 45.100 0.014 0.000 0.921 130 G HN -0.150 nan 8.290 nan 0.000 0.512 131 P HA -0.091 nan 4.420 nan 0.000 0.218 131 P C 1.972 179.211 177.300 -0.103 0.000 1.148 131 P CA 0.408 63.470 63.100 -0.064 0.000 0.822 131 P CB 0.176 31.833 31.700 -0.072 0.000 0.784 132 V N -0.979 118.860 119.914 -0.125 0.000 2.255 132 V HA -0.203 3.917 4.120 0.000 0.000 0.243 132 V C 2.257 178.230 176.094 -0.203 0.000 1.038 132 V CA 1.708 63.866 62.300 -0.236 0.000 1.008 132 V CB -1.000 30.568 31.823 -0.425 0.000 0.645 132 V HN 0.074 nan 8.190 nan 0.000 0.449 133 M N -0.552 118.968 119.600 -0.134 0.000 2.394 133 M HA -0.039 4.441 4.480 0.000 0.000 0.264 133 M C 2.008 178.272 176.300 -0.059 0.000 1.073 133 M CA 1.161 56.407 55.300 -0.089 0.000 1.111 133 M CB -1.062 31.524 32.600 -0.024 0.000 1.401 133 M HN 0.350 nan 8.290 nan 0.000 0.448 134 Q N 0.026 119.794 119.800 -0.053 0.000 2.435 134 Q HA 0.021 4.361 4.340 0.000 0.000 0.207 134 Q C 0.256 176.227 176.000 -0.049 0.000 0.956 134 Q CA 0.087 55.865 55.803 -0.041 0.000 0.917 134 Q CB -0.490 28.228 28.738 -0.034 0.000 0.997 134 Q HN 0.656 nan 8.270 nan 0.000 0.497 135 N N 0.758 119.415 118.700 -0.071 0.000 2.738 135 N HA -0.142 4.598 4.740 0.000 0.000 0.249 135 N C -0.821 174.653 175.510 -0.060 0.000 1.047 135 N CA 0.109 53.118 53.050 -0.068 0.000 0.707 135 N CB -0.090 38.373 38.487 -0.040 0.000 0.937 135 N HN -0.053 nan 8.380 nan 0.000 0.545 136 K N 0.277 120.633 120.400 -0.073 0.000 3.271 136 K HA 0.340 4.660 4.320 0.000 0.000 0.192 136 K C -0.437 176.107 176.600 -0.093 0.000 1.108 136 K CA -0.015 56.231 56.287 -0.068 0.000 0.902 136 K CB 0.958 33.426 32.500 -0.053 0.000 0.889 136 K HN 0.379 nan 8.250 nan 0.000 0.520 137 A N -0.724 122.024 122.820 -0.120 0.000 2.282 137 A HA 0.769 5.089 4.320 0.000 0.000 0.319 137 A C 1.010 178.501 177.584 -0.154 0.000 1.121 137 A CA 0.017 51.953 52.037 -0.168 0.000 0.836 137 A CB 0.895 19.752 19.000 -0.239 0.000 1.146 137 A HN 0.352 nan 8.150 nan 0.000 0.494 138 G N 0.067 108.757 108.800 -0.184 0.000 2.600 138 G HA2 0.467 4.427 3.960 0.000 0.000 0.225 138 G HA3 0.467 4.427 3.960 0.000 0.000 0.225 138 G C 0.364 175.172 174.900 -0.154 0.000 1.623 138 G CA 0.434 45.447 45.100 -0.144 0.000 0.903 138 G HN 1.098 nan 8.290 nan 0.000 0.574 139 R N -2.133 118.259 120.500 -0.180 0.000 2.716 139 R HA 0.348 4.689 4.340 0.000 0.000 0.271 139 R C -1.946 174.280 176.300 -0.124 0.000 1.028 139 R CA -1.065 54.955 56.100 -0.134 0.000 0.883 139 R CB 0.704 30.999 30.300 -0.008 0.000 1.250 139 R HN 0.283 nan 8.270 nan 0.000 0.465 140 W N 1.954 123.283 121.300 0.048 0.000 2.287 140 W HA 0.232 4.892 4.660 0.000 0.000 0.313 140 W C 0.476 177.035 176.519 0.067 0.000 1.267 140 W CA -0.343 57.038 57.345 0.059 0.000 1.201 140 W CB 0.931 30.419 29.460 0.047 0.000 1.196 140 W HN 0.294 nan 8.180 nan 0.000 0.536 141 E N 4.445 124.869 120.200 0.374 0.000 2.408 141 E HA 0.054 4.404 4.350 0.000 0.000 0.259 141 E C -1.768 174.956 176.600 0.206 0.000 1.110 141 E CA -1.228 55.321 56.400 0.249 0.000 0.929 141 E CB -0.219 29.610 29.700 0.214 0.000 0.971 141 E HN 0.112 nan 8.360 nan 0.000 0.438 142 P HA -0.003 nan 4.420 nan 0.000 0.270 142 P C -0.580 176.755 177.300 0.058 0.000 1.223 142 P CA -0.035 63.116 63.100 0.085 0.000 0.785 142 P CB 0.668 32.406 31.700 0.062 0.000 0.923 143 S N -0.450 115.271 115.700 0.036 0.000 2.627 143 S HA 0.699 5.170 4.470 0.000 0.000 0.283 143 S C -0.862 173.768 174.600 0.050 0.000 1.127 143 S CA -0.632 57.579 58.200 0.018 0.000 0.863 143 S CB 1.337 64.508 63.200 -0.048 0.000 1.121 143 S HN 0.358 nan 8.310 nan 0.000 0.479 144 T N 1.327 115.909 114.554 0.048 0.000 2.881 144 T HA 0.476 4.826 4.350 0.000 0.000 0.291 144 T C -1.035 173.729 174.700 0.107 0.000 0.990 144 T CA -0.507 61.647 62.100 0.091 0.000 0.976 144 T CB 1.378 70.292 68.868 0.077 0.000 0.970 144 T HN 0.741 nan 8.240 nan 0.000 0.438 145 E N 3.513 123.786 120.200 0.121 0.000 2.216 145 E HA 0.491 4.841 4.350 0.000 0.000 0.279 145 E C -0.279 176.295 176.600 -0.044 0.000 0.997 145 E CA -0.846 55.579 56.400 0.041 0.000 0.817 145 E CB 0.758 30.503 29.700 0.075 0.000 1.096 145 E HN 0.691 nan 8.360 nan 0.000 0.393 146 I N 1.080 121.571 120.570 -0.131 0.000 2.396 146 I HA 0.489 4.659 4.170 0.000 0.000 0.292 146 I C -0.906 174.954 176.117 -0.428 0.000 0.999 146 I CA -0.879 60.158 61.300 -0.438 0.000 1.310 146 I CB 1.449 39.248 38.000 -0.334 0.000 1.404 146 I HN 0.103 nan 8.210 nan 0.000 0.496 147 V N 6.954 126.419 119.914 -0.748 0.000 2.577 147 V HA 0.610 4.730 4.120 0.000 0.000 0.303 147 V C -0.938 174.845 176.094 -0.518 0.000 1.042 147 V CA -0.451 61.486 62.300 -0.606 0.000 0.872 147 V CB 1.471 32.895 31.823 -0.666 0.000 0.998 147 V HN 0.845 nan 8.190 nan 0.000 0.423 148 Y N 0.647 120.739 120.300 -0.345 0.000 2.624 148 Y HA 0.648 5.199 4.550 0.001 0.000 0.334 148 Y C -0.616 175.226 175.900 -0.096 0.000 1.155 148 Y CA -1.371 56.630 58.100 -0.167 0.000 1.046 148 Y CB 1.266 39.718 38.460 -0.013 0.000 1.316 148 Y HN 0.623 nan 8.280 nan 0.000 0.457 149 E N 1.620 121.857 120.200 0.062 0.000 2.316 149 E HA 0.591 4.941 4.350 0.000 0.000 0.275 149 E C -1.531 175.104 176.600 0.057 0.000 1.029 149 E CA -0.514 55.873 56.400 -0.022 0.000 0.871 149 E CB 1.024 30.727 29.700 0.004 0.000 1.022 149 E HN 0.599 nan 8.360 nan 0.000 0.418 150 V N 4.272 124.172 119.914 -0.023 0.000 2.808 150 V HA 0.135 4.255 4.120 0.000 0.000 0.308 150 V C -0.629 175.466 176.094 0.001 0.000 1.099 150 V CA -0.850 61.466 62.300 0.026 0.000 0.920 150 V CB 1.985 33.819 31.823 0.019 0.000 1.014 150 V HN 0.901 nan 8.190 nan 0.000 0.425 151 D N 3.095 123.507 120.400 0.021 0.000 2.837 151 D HA -0.190 4.450 4.640 0.000 0.000 0.230 151 D C 1.340 177.649 176.300 0.016 0.000 1.152 151 D CA 1.995 56.005 54.000 0.017 0.000 0.736 151 D CB -1.147 39.661 40.800 0.014 0.000 1.084 151 D HN 1.648 nan 8.370 nan 0.000 0.429 152 G N -2.107 106.702 108.800 0.015 0.000 2.168 152 G HA2 -0.212 3.748 3.960 0.000 0.000 0.263 152 G HA3 -0.212 3.748 3.960 0.000 0.000 0.263 152 G C 0.545 175.461 174.900 0.028 0.000 0.977 152 G CA 1.498 46.611 45.100 0.022 0.000 0.659 152 G HN 1.313 nan 8.290 nan 0.000 0.533 153 V N -4.164 115.743 119.914 -0.011 0.000 3.119 153 V HA 0.935 5.055 4.120 0.000 0.000 0.309 153 V C -0.173 175.792 176.094 -0.214 0.000 1.304 153 V CA -1.639 60.636 62.300 -0.043 0.000 1.057 153 V CB 1.771 33.617 31.823 0.039 0.000 1.150 153 V HN 0.352 nan 8.190 nan 0.000 0.474 154 L N 1.612 122.638 121.223 -0.328 0.000 2.322 154 L HA 0.769 5.110 4.340 0.000 0.000 0.281 154 L C -0.135 176.619 176.870 -0.192 0.000 1.014 154 L CA -0.218 54.406 54.840 -0.359 0.000 0.815 154 L CB 1.218 42.935 42.059 -0.570 0.000 1.247 154 L HN 0.923 nan 8.230 nan 0.000 0.421 155 R N 1.759 122.039 120.500 -0.367 0.000 2.474 155 R HA 0.805 5.145 4.340 0.000 0.000 0.295 155 R C -0.499 175.535 176.300 -0.443 0.000 0.980 155 R CA -0.324 55.516 56.100 -0.433 0.000 0.934 155 R CB 1.617 31.515 30.300 -0.670 0.000 1.101 155 R HN 0.731 nan 8.270 nan 0.000 0.469 156 G N 2.209 110.885 108.800 -0.207 0.000 2.524 156 G HA2 0.509 4.469 3.960 0.000 0.000 0.310 156 G HA3 0.509 4.469 3.960 0.000 0.000 0.310 156 G C -1.449 173.395 174.900 -0.093 0.000 1.279 156 G CA -0.509 44.530 45.100 -0.102 0.000 0.974 156 G HN 0.522 nan 8.290 nan 0.000 0.484 157 Q N -0.444 119.329 119.800 -0.044 0.000 2.389 157 Q HA 0.673 5.013 4.340 0.000 0.000 0.277 157 Q C -0.843 175.125 176.000 -0.052 0.000 1.082 157 Q CA -0.922 54.863 55.803 -0.030 0.000 0.810 157 Q CB 2.720 31.502 28.738 0.073 0.000 1.374 157 Q HN 0.803 nan 8.270 nan 0.000 0.422 158 S N 0.966 116.613 115.700 -0.088 0.000 2.570 158 S HA 0.675 5.145 4.470 0.000 0.000 0.270 158 S C -1.287 173.211 174.600 -0.170 0.000 1.149 158 S CA -0.860 57.272 58.200 -0.114 0.000 0.837 158 S CB 0.968 64.102 63.200 -0.111 0.000 1.124 158 S HN 0.500 nan 8.310 nan 0.000 0.465 159 L N 2.018 123.143 121.223 -0.164 0.000 2.282 159 L HA 0.586 4.927 4.340 0.000 0.000 0.288 159 L C -0.203 176.608 176.870 -0.098 0.000 1.033 159 L CA -0.466 54.281 54.840 -0.154 0.000 0.807 159 L CB 1.330 43.300 42.059 -0.148 0.000 1.209 159 L HN 0.582 nan 8.230 nan 0.000 0.423 160 M N 2.630 122.176 119.600 -0.089 0.000 2.598 160 M HA 0.733 5.213 4.480 0.000 0.000 0.317 160 M C -0.533 175.891 176.300 0.206 0.000 1.179 160 M CA -0.583 54.703 55.300 -0.023 0.000 0.936 160 M CB 2.483 34.900 32.600 -0.305 0.000 1.713 160 M HN 0.649 nan 8.290 nan 0.000 0.460 161 A N 2.612 125.664 122.820 0.387 0.000 2.385 161 A HA 0.664 4.984 4.320 0.000 0.000 0.290 161 A C -1.599 176.269 177.584 0.474 0.000 1.094 161 A CA -0.585 51.689 52.037 0.396 0.000 0.729 161 A CB 0.970 20.125 19.000 0.260 0.000 1.194 161 A HN 0.712 nan 8.150 nan 0.000 0.442 162 L N 2.944 124.301 121.223 0.225 0.000 2.261 162 L HA 0.364 4.704 4.340 0.000 0.000 0.289 162 L C 0.193 176.979 176.870 -0.140 0.000 1.059 162 L CA 0.008 54.714 54.840 -0.223 0.000 0.816 162 L CB 0.357 42.060 42.059 -0.593 0.000 1.191 162 L HN 0.620 nan 8.230 nan 0.000 0.431 163 K N 4.539 124.835 120.400 -0.174 0.000 2.401 163 K HA 0.332 4.652 4.320 0.000 0.000 0.278 163 K C -0.750 175.688 176.600 -0.270 0.000 1.018 163 K CA -0.204 55.870 56.287 -0.355 0.000 0.981 163 K CB 0.470 32.811 32.500 -0.264 0.000 0.933 163 K HN 0.571 nan 8.250 nan 0.000 0.477 164 C N 3.306 122.449 119.300 -0.261 0.000 2.898 164 C HA 0.382 4.842 4.460 0.000 0.000 0.304 164 C C -2.395 172.514 174.990 -0.136 0.000 1.237 164 C CA -1.811 57.106 59.018 -0.169 0.000 1.529 164 C CB 1.559 29.221 27.740 -0.129 0.000 2.021 164 C HN 0.660 nan 8.230 nan 0.000 0.474 165 P HA 0.195 nan 4.420 nan 0.000 0.266 165 P C 0.725 177.990 177.300 -0.058 0.000 1.180 165 P CA 2.110 65.169 63.100 -0.069 0.000 0.765 165 P CB 0.202 31.870 31.700 -0.054 0.000 0.806 166 G N 1.782 110.556 108.800 -0.044 0.000 2.132 166 G HA2 -0.038 3.922 3.960 0.000 0.000 0.234 166 G HA3 -0.038 3.922 3.960 0.000 0.000 0.234 166 G C 0.779 175.664 174.900 -0.026 0.000 0.989 166 G CA 0.246 45.328 45.100 -0.029 0.000 0.676 166 G HN 1.077 nan 8.290 nan 0.000 0.522 167 G N -0.993 107.781 108.800 -0.044 0.000 2.160 167 G HA2 -0.153 3.808 3.960 0.000 0.000 0.251 167 G HA3 -0.153 3.808 3.960 0.000 0.000 0.251 167 G C 0.310 175.191 174.900 -0.032 0.000 1.008 167 G CA 1.284 46.365 45.100 -0.032 0.000 0.724 167 G HN 1.590 nan 8.290 nan 0.000 0.514 168 R N 0.286 120.739 120.500 -0.079 0.000 2.459 168 R HA 0.589 4.930 4.340 0.000 0.000 0.281 168 R C -0.253 175.950 176.300 -0.162 0.000 1.050 168 R CA -0.607 55.465 56.100 -0.047 0.000 1.055 168 R CB 0.481 30.761 30.300 -0.035 0.000 1.045 168 R HN 0.330 nan 8.270 nan 0.000 0.495 169 H N 4.434 123.513 119.070 0.016 0.000 2.539 169 H HA 0.224 4.780 4.556 0.000 0.000 0.332 169 H C -1.086 174.267 175.328 0.042 0.000 1.031 169 H CA -0.799 55.264 56.048 0.026 0.000 1.206 169 H CB 1.828 31.612 29.762 0.036 0.000 1.446 169 H HN 0.328 nan 8.280 nan 0.000 0.496 170 L N 4.531 125.832 121.223 0.130 0.000 2.259 170 L HA 0.205 4.545 4.340 0.000 0.000 0.288 170 L C 0.473 177.472 176.870 0.214 0.000 1.051 170 L CA -0.278 54.652 54.840 0.151 0.000 0.824 170 L CB 0.667 42.799 42.059 0.121 0.000 1.206 170 L HN 0.631 nan 8.230 nan 0.000 0.429 171 T N 1.931 116.592 114.554 0.178 0.000 2.927 171 T HA 0.761 5.111 4.350 0.000 0.000 0.281 171 T C 0.082 174.812 174.700 0.050 0.000 0.998 171 T CA -0.236 61.948 62.100 0.139 0.000 1.019 171 T CB 1.317 70.233 68.868 0.080 0.000 1.061 171 T HN 0.938 nan 8.240 nan 0.000 0.518 172 C N 0.366 119.632 119.300 -0.056 0.000 3.241 172 C HA 0.763 5.224 4.460 0.000 0.000 0.312 172 C C -0.865 174.050 174.990 -0.125 0.000 1.350 172 C CA -1.070 57.795 59.018 -0.255 0.000 1.415 172 C CB 0.338 27.555 27.740 -0.873 0.000 1.770 172 C HN 1.279 nan 8.230 nan 0.000 0.466 173 H N 0.690 119.624 119.070 -0.226 0.000 2.727 173 H HA 0.703 5.259 4.556 0.000 0.000 0.330 173 H C -1.517 173.667 175.328 -0.239 0.000 0.986 173 H CA -0.701 55.222 56.048 -0.208 0.000 1.251 173 H CB 0.906 30.595 29.762 -0.122 0.000 1.493 173 H HN 0.643 nan 8.280 nan 0.000 0.515 174 L N 5.272 126.471 121.223 -0.041 0.000 2.292 174 L HA 0.235 4.575 4.340 0.000 0.000 0.284 174 L C -0.540 176.181 176.870 -0.249 0.000 1.065 174 L CA -0.212 54.557 54.840 -0.118 0.000 0.806 174 L CB 1.000 42.959 42.059 -0.166 0.000 1.175 174 L HN 0.714 nan 8.230 nan 0.000 0.431 175 H N 0.707 119.736 119.070 -0.069 0.000 2.708 175 H HA 0.625 5.181 4.556 0.000 0.000 0.320 175 H C -0.726 174.536 175.328 -0.110 0.000 0.991 175 H CA -0.477 55.520 56.048 -0.085 0.000 1.243 175 H CB 1.274 30.967 29.762 -0.115 0.000 1.446 175 H HN 0.516 nan 8.280 nan 0.000 0.502 176 T N 2.449 116.948 114.554 -0.092 0.000 2.887 176 T HA 0.500 4.850 4.350 0.000 0.000 0.288 176 T C -0.118 174.388 174.700 -0.324 0.000 1.021 176 T CA -0.825 61.114 62.100 -0.268 0.000 1.000 176 T CB 1.696 70.237 68.868 -0.547 0.000 1.034 176 T HN 0.454 nan 8.240 nan 0.000 0.467 177 T N 2.644 117.016 114.554 -0.303 0.000 2.812 177 T HA 0.526 4.876 4.350 0.000 0.000 0.282 177 T C -1.267 173.288 174.700 -0.243 0.000 0.990 177 T CA -0.517 61.448 62.100 -0.224 0.000 0.960 177 T CB 0.394 69.227 68.868 -0.058 0.000 0.948 177 T HN 0.416 nan 8.240 nan 0.000 0.438 178 Y N 2.076 122.442 120.300 0.111 0.000 2.331 178 Y HA 0.569 5.119 4.550 -0.000 0.000 0.338 178 Y C 0.822 176.869 175.900 0.246 0.000 0.992 178 Y CA -1.119 57.138 58.100 0.261 0.000 1.121 178 Y CB 1.207 39.812 38.460 0.241 0.000 1.184 178 Y HN 0.327 nan 8.280 nan 0.000 0.469 179 R N 1.781 122.565 120.500 0.472 0.000 2.422 179 R HA 0.359 4.699 4.340 0.000 0.000 0.307 179 R C -0.414 176.074 176.300 0.313 0.000 1.004 179 R CA -0.624 55.685 56.100 0.349 0.000 0.882 179 R CB 1.798 32.230 30.300 0.219 0.000 1.164 179 R HN 0.629 nan 8.270 nan 0.000 0.489 180 S N 1.410 117.221 115.700 0.184 0.000 2.568 180 S HA 0.009 4.480 4.470 0.000 0.000 0.282 180 S C 0.923 175.516 174.600 -0.012 0.000 1.338 180 S CA 0.018 58.151 58.200 -0.111 0.000 1.045 180 S CB 0.605 63.494 63.200 -0.518 0.000 0.873 180 S HN 0.572 nan 8.310 nan 0.000 0.516 181 K N 1.798 122.177 120.400 -0.034 0.000 2.426 181 K HA 0.118 4.438 4.320 0.000 0.000 0.193 181 K C 0.294 176.867 176.600 -0.045 0.000 1.028 181 K CA 0.396 56.669 56.287 -0.023 0.000 1.047 181 K CB 0.162 32.648 32.500 -0.023 0.000 0.821 181 K HN 0.467 nan 8.250 nan 0.000 0.513 182 K N 2.072 122.419 120.400 -0.089 0.000 2.154 182 K HA 0.172 4.492 4.320 0.000 0.000 0.264 182 K C -2.410 174.156 176.600 -0.056 0.000 1.008 182 K CA -1.836 54.404 56.287 -0.078 0.000 0.937 182 K CB 0.494 32.925 32.500 -0.115 0.000 1.002 182 K HN -0.096 nan 8.250 nan 0.000 0.469 183 P HA -0.010 nan 4.420 nan 0.000 0.271 183 P C -0.115 177.175 177.300 -0.015 0.000 1.218 183 P CA 0.039 63.130 63.100 -0.015 0.000 0.780 183 P CB 0.892 32.587 31.700 -0.010 0.000 0.901 184 A N 2.623 125.448 122.820 0.008 0.000 2.076 184 A HA -0.170 4.151 4.320 0.000 0.000 0.220 184 A C 2.144 179.734 177.584 0.009 0.000 1.160 184 A CA 2.016 54.067 52.037 0.023 0.000 0.653 184 A CB -1.425 17.599 19.000 0.042 0.000 0.801 184 A HN 0.664 nan 8.150 nan 0.000 0.455 185 S N -0.728 114.973 115.700 0.001 0.000 2.515 185 S HA 0.284 4.754 4.470 0.000 0.000 0.231 185 S C 1.519 176.112 174.600 -0.012 0.000 0.987 185 S CA 0.849 59.048 58.200 -0.003 0.000 0.936 185 S CB -0.242 62.957 63.200 -0.001 0.000 0.766 185 S HN 0.844 nan 8.310 nan 0.000 0.528 186 A N 0.498 123.305 122.820 -0.023 0.000 2.345 186 A HA 0.616 4.936 4.320 0.000 0.000 0.225 186 A C 0.412 177.967 177.584 -0.048 0.000 1.243 186 A CA -0.319 51.698 52.037 -0.033 0.000 0.875 186 A CB -0.129 18.848 19.000 -0.039 0.000 0.929 186 A HN 0.535 nan 8.150 nan 0.000 0.502 187 L N -0.339 120.858 121.223 -0.044 0.000 2.354 187 L HA 0.412 4.752 4.340 0.000 0.000 0.269 187 L C -0.468 176.384 176.870 -0.029 0.000 1.005 187 L CA -0.733 54.072 54.840 -0.058 0.000 0.819 187 L CB 2.287 44.306 42.059 -0.068 0.000 1.311 187 L HN 0.004 nan 8.230 nan 0.000 0.423 188 K N 3.361 123.737 120.400 -0.040 0.000 2.292 188 K HA 0.461 4.781 4.320 0.000 0.000 0.270 188 K C -0.870 175.716 176.600 -0.023 0.000 1.062 188 K CA -0.618 55.651 56.287 -0.030 0.000 0.916 188 K CB 1.149 33.622 32.500 -0.045 0.000 1.166 188 K HN 0.381 nan 8.250 nan 0.000 0.458 189 M N 4.712 124.312 119.600 0.001 0.000 2.200 189 M HA 0.200 4.680 4.480 0.000 0.000 0.355 189 M C -1.966 174.321 176.300 -0.022 0.000 1.283 189 M CA -2.414 52.889 55.300 0.005 0.000 1.124 189 M CB -0.123 32.483 32.600 0.011 0.000 1.625 189 M HN 0.351 nan 8.290 nan 0.000 0.463 190 P HA 0.248 nan 4.420 nan 0.000 0.275 190 P C 0.166 177.517 177.300 0.086 0.000 1.227 190 P CA -0.241 62.836 63.100 -0.039 0.000 0.781 190 P CB 0.578 32.195 31.700 -0.138 0.000 0.906 191 G N 1.922 110.818 108.800 0.160 0.000 2.651 191 G HA2 0.173 4.133 3.960 0.000 0.000 0.260 191 G HA3 0.173 4.133 3.960 0.000 0.000 0.260 191 G C -0.729 174.404 174.900 0.389 0.000 1.216 191 G CA -0.712 44.536 45.100 0.246 0.000 0.913 191 G HN 0.492 nan 8.290 nan 0.000 0.535 192 F N 2.521 122.581 119.950 0.184 0.000 2.623 192 F HA 0.259 4.787 4.527 0.001 0.000 0.383 192 F C 1.042 176.963 175.800 0.202 0.000 1.077 192 F CA 0.642 58.712 58.000 0.116 0.000 1.268 192 F CB 0.300 39.285 39.000 -0.024 0.000 1.053 192 F HN 0.705 nan 8.300 nan 0.000 0.571 193 H N 3.647 122.533 119.070 -0.307 0.000 2.918 193 H HA 0.370 4.926 4.556 0.000 0.000 0.303 193 H C -1.929 173.059 175.328 -0.567 0.000 1.380 193 H CA -1.249 54.693 56.048 -0.178 0.000 1.134 193 H CB 0.555 30.294 29.762 -0.039 0.000 1.842 193 H HN 0.455 nan 8.280 nan 0.000 0.533 194 F N 0.323 120.280 119.950 0.012 0.000 2.458 194 F HA 0.414 4.941 4.527 0.000 0.000 0.330 194 F C 0.233 176.011 175.800 -0.036 0.000 1.082 194 F CA -0.599 57.358 58.000 -0.071 0.000 0.995 194 F CB 1.854 40.864 39.000 0.016 0.000 1.170 194 F HN 0.372 nan 8.300 nan 0.000 0.478 195 E N 1.953 122.181 120.200 0.046 0.000 2.186 195 E HA 0.198 4.549 4.350 0.000 0.000 0.255 195 E C -1.514 174.946 176.600 -0.233 0.000 0.881 195 E CA -0.858 55.467 56.400 -0.126 0.000 0.752 195 E CB 1.392 30.998 29.700 -0.157 0.000 1.176 195 E HN 0.427 nan 8.360 nan 0.000 0.421 196 D N 2.340 122.590 120.400 -0.251 0.000 2.351 196 D HA 0.157 4.797 4.640 0.000 0.000 0.251 196 D C -0.360 175.688 176.300 -0.420 0.000 1.137 196 D CA 0.316 54.194 54.000 -0.202 0.000 0.879 196 D CB 0.647 41.371 40.800 -0.127 0.000 1.181 196 D HN 0.385 nan 8.370 nan 0.000 0.448 197 H N 1.706 120.719 119.070 -0.095 0.000 2.658 197 H HA 0.338 4.893 4.556 -0.000 0.000 0.337 197 H C -0.322 174.952 175.328 -0.089 0.000 1.009 197 H CA -0.755 55.219 56.048 -0.122 0.000 1.231 197 H CB 1.842 31.504 29.762 -0.166 0.000 1.508 197 H HN 0.114 nan 8.280 nan 0.000 0.517 198 R N 3.793 124.303 120.500 0.016 0.000 2.239 198 R HA 0.385 4.725 4.340 0.000 0.000 0.332 198 R C -1.274 175.041 176.300 0.024 0.000 0.988 198 R CA -0.312 55.814 56.100 0.044 0.000 0.859 198 R CB -0.230 30.111 30.300 0.070 0.000 1.148 198 R HN 0.541 nan 8.270 nan 0.000 0.482 199 I N 3.706 124.311 120.570 0.059 0.000 2.362 199 I HA 0.352 4.522 4.170 0.000 0.000 0.289 199 I C -0.283 175.944 176.117 0.183 0.000 0.994 199 I CA -0.515 60.822 61.300 0.062 0.000 1.158 199 I CB 1.897 39.883 38.000 -0.023 0.000 1.315 199 I HN 0.545 nan 8.210 nan 0.000 0.451 200 E N 6.441 126.768 120.200 0.211 0.000 2.256 200 E HA 0.420 4.770 4.350 0.000 0.000 0.268 200 E C -1.049 175.673 176.600 0.203 0.000 0.877 200 E CA -0.874 55.662 56.400 0.227 0.000 0.757 200 E CB 2.726 32.570 29.700 0.241 0.000 1.183 200 E HN 0.350 nan 8.360 nan 0.000 0.418 201 I N 4.190 124.864 120.570 0.172 0.000 2.406 201 I HA 0.002 4.173 4.170 0.000 0.000 0.293 201 I C 1.209 177.398 176.117 0.120 0.000 1.101 201 I CA 0.131 61.522 61.300 0.150 0.000 1.334 201 I CB 0.188 38.272 38.000 0.140 0.000 1.421 201 I HN 0.675 nan 8.210 nan 0.000 0.513 202 M N 4.735 124.404 119.600 0.115 0.000 2.288 202 M HA 0.001 4.481 4.480 0.000 0.000 0.266 202 M C 0.570 176.901 176.300 0.053 0.000 1.072 202 M CA 1.119 56.462 55.300 0.071 0.000 1.132 202 M CB -0.577 32.060 32.600 0.061 0.000 1.386 202 M HN 0.648 nan 8.290 nan 0.000 0.432 203 E N -0.742 119.499 120.200 0.069 0.000 2.400 203 E HA 0.298 4.648 4.350 0.000 0.000 0.285 203 E C -1.267 175.366 176.600 0.055 0.000 1.005 203 E CA -0.576 55.851 56.400 0.045 0.000 0.816 203 E CB 1.366 31.076 29.700 0.018 0.000 1.220 203 E HN 0.111 nan 8.360 nan 0.000 0.426 204 E N 2.847 123.061 120.200 0.023 0.000 1.986 204 E HA 0.194 4.544 4.350 0.000 0.000 0.264 204 E C 0.195 176.736 176.600 -0.098 0.000 1.023 204 E CA -0.357 56.018 56.400 -0.042 0.000 0.834 204 E CB 0.994 30.686 29.700 -0.012 0.000 1.111 204 E HN 0.494 nan 8.360 nan 0.000 0.417 205 V N 3.693 123.531 119.914 -0.126 0.000 2.295 205 V HA -0.139 3.981 4.120 0.000 0.000 0.246 205 V C 0.985 177.002 176.094 -0.128 0.000 1.049 205 V CA 1.567 63.806 62.300 -0.102 0.000 1.024 205 V CB -0.325 31.448 31.823 -0.083 0.000 0.648 205 V HN 0.670 nan 8.190 nan 0.000 0.447 206 E N 0.216 120.290 120.200 -0.210 0.000 2.260 206 E HA 0.320 4.671 4.350 0.000 0.000 0.266 206 E C -0.599 175.848 176.600 -0.254 0.000 0.887 206 E CA -0.886 55.403 56.400 -0.184 0.000 0.777 206 E CB 1.372 30.984 29.700 -0.147 0.000 1.205 206 E HN 0.147 nan 8.360 nan 0.000 0.414 207 K N 2.725 123.031 120.400 -0.157 0.000 2.404 207 K HA -0.025 4.295 4.320 0.000 0.000 0.271 207 K C 0.815 177.348 176.600 -0.113 0.000 1.130 207 K CA 1.773 57.989 56.287 -0.118 0.000 1.181 207 K CB -0.401 32.064 32.500 -0.057 0.000 0.840 207 K HN 0.769 nan 8.250 nan 0.000 0.483 208 G N 3.689 112.435 108.800 -0.090 0.000 2.168 208 G HA2 -0.337 3.623 3.960 0.000 0.000 0.263 208 G HA3 -0.337 3.623 3.960 0.000 0.000 0.263 208 G C 0.678 175.602 174.900 0.041 0.000 0.977 208 G CA 0.897 46.046 45.100 0.083 0.000 0.659 208 G HN 0.667 nan 8.290 nan 0.000 0.533 209 K N -1.975 118.284 120.400 -0.236 0.000 2.548 209 K HA 0.333 4.654 4.320 0.000 0.000 0.209 209 K C 0.221 176.696 176.600 -0.208 0.000 1.420 209 K CA 0.565 56.778 56.287 -0.124 0.000 0.985 209 K CB 1.223 33.674 32.500 -0.082 0.000 1.249 209 K HN 0.394 nan 8.250 nan 0.000 0.557 210 C N 1.228 120.203 119.300 -0.541 0.000 2.642 210 C HA 0.613 5.074 4.460 0.000 0.000 0.344 210 C C -1.861 172.833 174.990 -0.494 0.000 1.110 210 C CA -0.601 58.216 59.018 -0.335 0.000 1.298 210 C CB -0.099 27.544 27.740 -0.161 0.000 1.827 210 C HN 0.338 nan 8.230 nan 0.000 0.467 211 Y N 3.264 123.578 120.300 0.024 0.000 2.457 211 Y HA 0.562 5.112 4.550 -0.000 0.000 0.343 211 Y C -0.165 175.757 175.900 0.037 0.000 0.994 211 Y CA -0.681 57.438 58.100 0.031 0.000 1.031 211 Y CB 1.470 39.954 38.460 0.040 0.000 1.246 211 Y HN 0.620 nan 8.280 nan 0.000 0.449 212 K N 2.682 123.189 120.400 0.177 0.000 2.235 212 K HA 0.469 4.790 4.320 0.000 0.000 0.266 212 K C -1.257 175.431 176.600 0.145 0.000 0.980 212 K CA -0.594 55.770 56.287 0.128 0.000 0.849 212 K CB 1.301 33.850 32.500 0.082 0.000 1.098 212 K HN 0.822 nan 8.250 nan 0.000 0.445 213 Q N 3.727 123.608 119.800 0.135 0.000 2.323 213 Q HA 0.211 4.551 4.340 0.000 0.000 0.271 213 Q C -1.921 174.170 176.000 0.151 0.000 1.048 213 Q CA -0.914 54.974 55.803 0.142 0.000 0.792 213 Q CB 1.296 30.103 28.738 0.115 0.000 1.280 213 Q HN 0.674 nan 8.270 nan 0.000 0.441 214 Y N 2.181 122.501 120.300 0.033 0.000 2.387 214 Y HA 0.512 5.062 4.550 -0.000 0.000 0.330 214 Y C -1.118 174.790 175.900 0.013 0.000 1.133 214 Y CA -0.475 57.631 58.100 0.011 0.000 1.152 214 Y CB 1.636 40.106 38.460 0.016 0.000 1.215 214 Y HN 0.726 nan 8.280 nan 0.000 0.466 215 E N 3.597 123.320 120.200 -0.796 0.000 2.292 215 E HA 0.745 5.096 4.350 0.000 0.000 0.272 215 E C -1.971 174.091 176.600 -0.896 0.000 0.881 215 E CA -1.025 54.973 56.400 -0.670 0.000 0.754 215 E CB 1.576 31.105 29.700 -0.284 0.000 1.201 215 E HN 0.828 nan 8.360 nan 0.000 0.425 216 A N 2.458 124.938 122.820 -0.567 0.000 2.343 216 A HA 0.875 5.195 4.320 0.000 0.000 0.316 216 A C -1.199 176.274 177.584 -0.185 0.000 1.104 216 A CA -0.170 51.694 52.037 -0.289 0.000 0.768 216 A CB 1.599 20.544 19.000 -0.091 0.000 1.213 216 A HN 0.584 nan 8.150 nan 0.000 0.456 217 A N 1.563 124.272 122.820 -0.185 0.000 2.449 217 A HA 0.752 5.072 4.320 0.000 0.000 0.302 217 A C -1.243 176.166 177.584 -0.290 0.000 1.048 217 A CA -0.484 51.379 52.037 -0.290 0.000 0.708 217 A CB 1.602 20.405 19.000 -0.328 0.000 1.274 217 A HN 1.329 nan 8.150 nan 0.000 0.410 218 V N 1.262 120.973 119.914 -0.339 0.000 2.577 218 V HA 0.676 4.797 4.120 0.000 0.000 0.303 218 V C 0.578 176.469 176.094 -0.339 0.000 1.042 218 V CA -0.225 61.898 62.300 -0.295 0.000 0.872 218 V CB 2.012 33.733 31.823 -0.171 0.000 0.998 218 V HN 1.282 nan 8.190 nan 0.000 0.423 219 G N 4.491 113.009 108.800 -0.470 0.000 2.319 219 G HA2 0.742 4.702 3.960 0.000 0.000 0.308 219 G HA3 0.742 4.702 3.960 0.000 0.000 0.308 219 G C -0.406 174.419 174.900 -0.125 0.000 1.117 219 G CA -0.468 44.436 45.100 -0.327 0.000 0.903 219 G HN 0.893 nan 8.290 nan 0.000 0.436 220 R N 1.055 121.550 120.500 -0.008 0.000 2.747 220 R HA 0.506 4.846 4.340 0.000 0.000 0.272 220 R C -1.403 174.931 176.300 0.057 0.000 1.032 220 R CA -1.104 54.959 56.100 -0.062 0.000 0.896 220 R CB 1.050 31.355 30.300 0.008 0.000 1.253 220 R HN 0.423 nan 8.270 nan 0.000 0.461 221 Y N -0.649 119.817 120.300 0.277 0.000 2.480 221 Y HA 0.376 4.927 4.550 0.001 0.000 0.323 221 Y C 0.558 176.619 175.900 0.267 0.000 1.267 221 Y CA -1.060 57.263 58.100 0.371 0.000 1.336 221 Y CB 1.207 39.818 38.460 0.252 0.000 1.361 221 Y HN 0.541 nan 8.280 nan 0.000 0.518 222 C N 2.913 122.483 119.300 0.450 0.000 2.423 222 C HA 0.059 4.519 4.460 0.000 0.000 0.378 222 C C 1.052 176.109 174.990 0.112 0.000 1.068 222 C CA -0.747 58.329 59.018 0.097 0.000 1.371 222 C CB -2.723 25.062 27.740 0.075 0.000 1.856 222 C HN 0.956 nan 8.230 nan 0.000 0.523 223 D N 2.768 123.220 120.400 0.087 0.000 2.277 223 D HA -0.010 4.630 4.640 0.000 0.000 0.208 223 D C 1.825 178.144 176.300 0.032 0.000 0.962 223 D CA 1.057 55.102 54.000 0.075 0.000 0.865 223 D CB 0.124 40.966 40.800 0.070 0.000 0.939 223 D HN 0.534 nan 8.370 nan 0.000 0.510 224 A N 0.437 123.257 122.820 0.000 0.000 1.968 224 A HA 0.407 4.728 4.320 0.000 0.000 0.217 224 A C 1.619 179.201 177.584 -0.004 0.000 1.169 224 A CA 0.888 52.919 52.037 -0.010 0.000 0.638 224 A CB -0.183 18.797 19.000 -0.033 0.000 0.812 224 A HN 0.386 nan 8.150 nan 0.000 0.446 225 A N 1.183 124.003 122.820 0.001 0.000 2.709 225 A HA 0.603 4.923 4.320 0.000 0.000 0.332 225 A C -2.639 174.960 177.584 0.025 0.000 1.241 225 A CA -1.363 50.678 52.037 0.007 0.000 0.782 225 A CB 0.239 19.238 19.000 -0.001 0.000 1.109 225 A HN 0.255 nan 8.150 nan 0.000 0.472 226 P HA 0.258 nan 4.420 nan 0.000 0.276 226 P C 0.313 177.628 177.300 0.025 0.000 1.244 226 P CA -0.087 63.031 63.100 0.030 0.000 0.801 226 P CB 1.205 32.918 31.700 0.021 0.000 1.006 227 S N 0.543 116.259 115.700 0.027 0.000 2.585 227 S HA 0.099 4.569 4.470 0.000 0.000 0.273 227 S C 0.822 175.414 174.600 -0.015 0.000 1.339 227 S CA -0.356 57.856 58.200 0.021 0.000 1.028 227 S CB -0.025 63.191 63.200 0.026 0.000 0.906 227 S HN 0.318 nan 8.310 nan 0.000 0.528 228 K N 3.155 123.541 120.400 -0.023 0.000 2.399 228 K HA 0.279 4.599 4.320 0.000 0.000 0.204 228 K C 0.130 176.680 176.600 -0.084 0.000 1.023 228 K CA 0.093 56.355 56.287 -0.041 0.000 1.127 228 K CB 0.132 32.619 32.500 -0.023 0.000 0.856 228 K HN 0.557 nan 8.250 nan 0.000 0.514 229 L N -0.633 120.496 121.223 -0.157 0.000 3.184 229 L HA 0.227 4.568 4.340 0.000 0.000 0.283 229 L C 0.808 177.390 176.870 -0.480 0.000 1.218 229 L CA -0.065 54.593 54.840 -0.303 0.000 1.028 229 L CB 0.990 42.849 42.059 -0.333 0.000 1.400 229 L HN 0.298 nan 8.230 nan 0.000 0.591 230 G N -0.166 108.450 108.800 -0.307 0.000 2.159 230 G HA2 -0.281 3.679 3.960 0.000 0.000 0.256 230 G HA3 -0.281 3.679 3.960 0.000 0.000 0.256 230 G C 0.091 174.863 174.900 -0.213 0.000 0.977 230 G CA 0.087 45.047 45.100 -0.232 0.000 0.652 230 G HN 0.531 nan 8.290 nan 0.000 0.531 231 H N 0.473 119.505 119.070 -0.063 0.000 2.629 231 H HA 0.403 4.959 4.556 0.000 0.000 0.357 231 H C 1.238 176.489 175.328 -0.128 0.000 1.121 231 H CA -0.042 55.951 56.048 -0.091 0.000 1.406 231 H CB 0.446 30.160 29.762 -0.079 0.000 1.456 231 H HN 0.450 nan 8.280 nan 0.000 0.579 232 N N 0.000 118.645 118.700 -0.092 0.000 1.763 232 N HA 0.000 4.740 4.740 0.000 0.000 0.220 232 N CA 0.000 52.837 53.050 -0.355 0.000 0.885 232 N CB 0.000 37.924 38.487 -0.939 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667