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 2fes_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.148 176.117 0.052 0.000 1.063 16 I CA 0.000 61.332 61.300 0.053 0.000 1.566 16 I CB 0.000 38.014 38.000 0.023 0.000 1.214 17 V N 5.382 125.332 119.914 0.061 0.000 2.435 17 V HA 0.521 4.642 4.120 0.003 0.000 0.290 17 V C 0.714 176.842 176.094 0.057 0.000 1.030 17 V CA -0.391 61.941 62.300 0.054 0.000 0.881 17 V CB 1.549 33.404 31.823 0.054 0.000 0.983 17 V HN 0.859 nan 8.190 nan 0.000 0.445 18 E N 1.638 121.864 120.200 0.045 0.000 2.637 18 E HA -0.176 4.176 4.350 0.003 0.000 0.265 18 E C 0.533 177.160 176.600 0.045 0.000 1.073 18 E CA 0.996 57.421 56.400 0.042 0.000 0.778 18 E CB -1.060 28.669 29.700 0.048 0.000 1.362 18 E HN 1.010 nan 8.360 nan 0.000 0.413 19 G N -0.195 108.628 108.800 0.038 0.000 2.736 19 G HA2 0.725 4.687 3.960 0.003 0.000 0.229 19 G HA3 0.725 4.687 3.960 0.003 0.000 0.229 19 G C -0.069 174.841 174.900 0.017 0.000 1.380 19 G CA 0.405 45.523 45.100 0.030 0.000 1.040 19 G HN 0.405 nan 8.290 nan 0.000 0.568 20 S N -1.357 114.346 115.700 0.005 0.000 2.625 20 S HA 0.458 4.930 4.470 0.003 0.000 0.271 20 S C -1.839 172.755 174.600 -0.010 0.000 1.161 20 S CA -0.875 57.327 58.200 0.003 0.000 0.820 20 S CB 1.854 65.059 63.200 0.009 0.000 1.137 20 S HN 0.348 nan 8.310 nan 0.000 0.470 21 D N 1.808 122.208 120.400 -0.000 0.000 2.450 21 D HA 0.501 5.143 4.640 0.003 0.000 0.247 21 D C 0.572 176.881 176.300 0.015 0.000 1.162 21 D CA 0.462 54.463 54.000 0.002 0.000 0.879 21 D CB 0.797 41.618 40.800 0.036 0.000 1.163 21 D HN 0.862 nan 8.370 nan 0.000 0.472 22 A N 3.113 125.934 122.820 0.001 0.000 2.386 22 A HA 0.300 4.622 4.320 0.003 0.000 0.248 22 A C 0.654 178.306 177.584 0.114 0.000 1.082 22 A CA -0.555 51.489 52.037 0.012 0.000 0.789 22 A CB 0.247 19.215 19.000 -0.053 0.000 1.025 22 A HN 0.606 nan 8.150 nan 0.000 0.490 23 E N 1.642 121.860 120.200 0.030 0.000 2.280 23 E HA 0.415 4.767 4.350 0.003 0.000 0.264 23 E C -0.601 175.965 176.600 -0.058 0.000 1.064 23 E CA -0.914 55.486 56.400 0.000 0.000 0.900 23 E CB 0.551 30.235 29.700 -0.028 0.000 1.123 23 E HN 0.402 nan 8.360 nan 0.000 0.418 24 I N 1.519 121.998 120.570 -0.151 0.000 2.826 24 I HA -0.035 4.137 4.170 0.003 0.000 0.295 24 I C 1.540 177.606 176.117 -0.085 0.000 1.213 24 I CA 1.509 62.710 61.300 -0.166 0.000 1.436 24 I CB -0.731 37.191 38.000 -0.129 0.000 1.348 24 I HN 1.033 nan 8.210 nan 0.000 0.570 25 G N 5.417 114.188 108.800 -0.048 0.000 2.166 25 G HA2 -0.356 3.605 3.960 0.003 0.000 0.260 25 G HA3 -0.356 3.605 3.960 0.003 0.000 0.260 25 G C 0.970 175.708 174.900 -0.270 0.000 0.986 25 G CA 0.663 45.676 45.100 -0.145 0.000 0.683 25 G HN 0.660 nan 8.290 nan 0.000 0.527 26 M N -0.167 119.279 119.600 -0.257 0.000 2.319 26 M HA 0.194 4.676 4.480 0.003 0.000 0.265 26 M C 0.785 176.712 176.300 -0.622 0.000 1.068 26 M CA 1.801 56.896 55.300 -0.342 0.000 1.118 26 M CB 0.288 32.756 32.600 -0.220 0.000 1.395 26 M HN 0.147 nan 8.290 nan 0.000 0.435 27 S N 1.053 116.346 115.700 -0.677 0.000 2.235 27 S HA 0.283 4.755 4.470 0.003 0.000 0.152 27 S C -2.010 171.952 174.600 -1.064 0.000 1.649 27 S CA -0.945 56.577 58.200 -1.129 0.000 1.277 27 S CB 0.934 63.736 63.200 -0.663 0.000 1.299 27 S HN 0.300 nan 8.310 nan 0.000 0.388 28 P HA -0.041 nan 4.420 nan 0.000 0.236 28 P C 0.459 177.587 177.300 -0.288 0.000 1.172 28 P CA 0.680 63.481 63.100 -0.497 0.000 0.759 28 P CB -0.261 31.225 31.700 -0.356 0.000 0.843 29 W N -1.285 119.997 121.300 -0.029 0.000 3.177 29 W HA 0.438 5.100 4.660 0.003 0.000 0.309 29 W C 0.556 177.098 176.519 0.037 0.000 1.224 29 W CA -0.657 56.685 57.345 -0.004 0.000 1.718 29 W CB -1.350 28.094 29.460 -0.027 0.000 1.078 29 W HN -0.196 nan 8.180 nan 0.000 0.618 30 Q N 2.459 122.266 119.800 0.010 0.000 2.274 30 Q HA 0.291 4.633 4.340 0.003 0.000 0.280 30 Q C -0.720 175.412 176.000 0.220 0.000 1.047 30 Q CA 0.328 56.196 55.803 0.108 0.000 0.907 30 Q CB 0.805 29.491 28.738 -0.087 0.000 1.171 30 Q HN 0.126 nan 8.270 nan 0.000 0.381 31 V N 5.644 125.724 119.914 0.278 0.000 2.715 31 V HA 0.483 4.604 4.120 0.003 0.000 0.310 31 V C -0.325 175.995 176.094 0.376 0.000 1.054 31 V CA -0.902 61.572 62.300 0.290 0.000 0.928 31 V CB 1.945 33.904 31.823 0.227 0.000 1.007 31 V HN 0.935 nan 8.190 nan 0.000 0.437 32 M N 4.099 123.875 119.600 0.293 0.000 2.227 32 M HA 0.557 5.039 4.480 0.003 0.000 0.335 32 M C -1.807 174.600 176.300 0.178 0.000 1.053 32 M CA -0.841 54.599 55.300 0.234 0.000 0.973 32 M CB 1.308 33.851 32.600 -0.095 0.000 1.623 32 M HN 0.485 nan 8.290 nan 0.000 0.434 33 L N 6.051 127.388 121.223 0.190 0.000 2.268 33 L HA 0.403 4.745 4.340 0.003 0.000 0.289 33 L C -1.235 175.743 176.870 0.179 0.000 1.064 33 L CA 0.419 55.352 54.840 0.155 0.000 0.824 33 L CB 0.308 42.434 42.059 0.112 0.000 1.202 33 L HN 0.557 nan 8.230 nan 0.000 0.433 34 F N 4.030 123.978 119.950 -0.004 0.000 2.443 34 F HA 0.545 5.074 4.527 0.002 0.000 0.335 34 F C 0.770 176.558 175.800 -0.019 0.000 1.104 34 F CA -0.466 57.519 58.000 -0.025 0.000 1.013 34 F CB 1.068 40.042 39.000 -0.043 0.000 1.136 34 F HN 0.473 nan 8.300 nan 0.000 0.470 35 R N 1.382 121.599 120.500 -0.472 0.000 2.562 35 R HA 0.368 4.710 4.340 0.003 0.000 0.217 35 R C -0.373 175.768 176.300 -0.265 0.000 1.234 35 R CA -0.558 55.364 56.100 -0.297 0.000 1.027 35 R CB 0.725 30.847 30.300 -0.296 0.000 1.525 35 R HN 0.614 nan 8.270 nan 0.000 0.527 36 S N 1.720 117.370 115.700 -0.084 0.000 2.465 36 S HA 0.210 4.682 4.470 0.003 0.000 0.280 36 S C -2.010 172.539 174.600 -0.084 0.000 1.232 36 S CA -1.394 56.761 58.200 -0.076 0.000 1.066 36 S CB 0.444 63.616 63.200 -0.046 0.000 0.929 36 S HN 0.342 nan 8.310 nan 0.000 0.494 37 P HA 0.150 nan 4.420 nan 0.000 0.279 37 P C -0.951 176.241 177.300 -0.179 0.000 1.239 37 P CA -0.480 62.560 63.100 -0.100 0.000 0.789 37 P CB 0.461 32.114 31.700 -0.078 0.000 0.933 38 Q N 2.261 121.964 119.800 -0.161 0.000 2.242 38 Q HA 0.041 4.383 4.340 0.003 0.000 0.284 38 Q C 0.289 176.008 176.000 -0.469 0.000 1.130 38 Q CA 0.900 56.518 55.803 -0.308 0.000 0.940 38 Q CB -0.035 28.750 28.738 0.079 0.000 1.146 38 Q HN 0.517 nan 8.270 nan 0.000 0.388 39 E N 1.325 120.949 120.200 -0.960 0.000 2.401 39 E HA 0.315 4.667 4.350 0.003 0.000 0.280 39 E C -1.458 174.770 176.600 -0.619 0.000 1.039 39 E CA -1.105 54.949 56.400 -0.577 0.000 0.814 39 E CB 0.604 30.150 29.700 -0.257 0.000 1.275 39 E HN 0.263 nan 8.360 nan 0.000 0.448 40 L N 2.068 123.196 121.223 -0.158 0.000 2.499 40 L HA 0.181 4.523 4.340 0.003 0.000 0.273 40 L C -0.317 176.535 176.870 -0.030 0.000 1.195 40 L CA 0.400 55.248 54.840 0.012 0.000 0.882 40 L CB 0.637 42.749 42.059 0.090 0.000 1.133 40 L HN 0.889 nan 8.230 nan 0.000 0.483 41 L N 3.656 124.882 121.223 0.006 0.000 2.547 41 L HA 0.328 4.669 4.340 0.003 0.000 0.218 41 L C 0.006 176.915 176.870 0.065 0.000 1.048 41 L CA 0.241 55.085 54.840 0.007 0.000 0.859 41 L CB 0.579 42.623 42.059 -0.025 0.000 1.128 41 L HN 0.766 nan 8.230 nan 0.000 0.483 42 c N -2.191 116.474 118.600 0.108 0.000 3.211 42 c HA 0.591 5.163 4.570 0.003 0.000 0.350 42 c C 0.215 174.427 174.090 0.204 0.000 1.413 42 c CA -0.730 55.679 56.329 0.133 0.000 1.203 42 c CB 0.893 43.443 42.510 0.065 0.000 1.506 42 c HN 0.435 nan 8.230 nan 0.000 0.448 43 G N -0.048 108.877 108.800 0.209 0.000 2.521 43 G HA2 0.941 4.902 3.960 0.003 0.000 0.323 43 G HA3 0.941 4.902 3.960 0.003 0.000 0.323 43 G C -0.631 174.392 174.900 0.205 0.000 1.211 43 G CA 0.398 45.652 45.100 0.257 0.000 0.979 43 G HN 1.761 nan 8.290 nan 0.000 0.490 44 A N -1.017 121.936 122.820 0.221 0.000 2.438 44 A HA 0.860 5.182 4.320 0.003 0.000 0.301 44 A C -0.511 177.209 177.584 0.226 0.000 1.101 44 A CA 0.227 52.385 52.037 0.202 0.000 0.621 44 A CB 0.903 20.015 19.000 0.186 0.000 1.350 44 A HN 2.238 nan 8.150 nan 0.000 0.496 45 S N -0.865 114.968 115.700 0.223 0.000 2.541 45 S HA 0.659 5.131 4.470 0.003 0.000 0.271 45 S C -1.468 173.271 174.600 0.231 0.000 1.133 45 S CA -0.535 57.815 58.200 0.250 0.000 0.876 45 S CB 1.355 64.691 63.200 0.226 0.000 1.105 45 S HN 1.869 nan 8.310 nan 0.000 0.470 46 L N 3.212 124.587 121.223 0.253 0.000 2.265 46 L HA 0.570 4.911 4.340 0.003 0.000 0.288 46 L C 0.607 177.582 176.870 0.174 0.000 1.058 46 L CA -0.402 54.570 54.840 0.220 0.000 0.809 46 L CB 0.590 42.778 42.059 0.215 0.000 1.179 46 L HN 0.855 nan 8.230 nan 0.000 0.429 47 I N 1.053 121.729 120.570 0.176 0.000 4.139 47 I HA 0.411 4.583 4.170 0.003 0.000 0.335 47 I C 0.316 176.516 176.117 0.139 0.000 1.327 47 I CA 0.214 61.587 61.300 0.120 0.000 1.112 47 I CB 0.036 38.107 38.000 0.117 0.000 1.058 47 I HN 0.598 nan 8.210 nan 0.000 0.396 48 S N 0.656 116.489 115.700 0.222 0.000 2.656 48 S HA 0.129 4.600 4.470 0.003 0.000 0.265 48 S C -0.135 174.680 174.600 0.359 0.000 1.132 48 S CA -0.010 58.360 58.200 0.284 0.000 0.819 48 S CB 0.844 64.220 63.200 0.294 0.000 1.119 48 S HN 0.271 nan 8.310 nan 0.000 0.476 49 D N 0.147 120.754 120.400 0.346 0.000 2.348 49 D HA 0.013 4.654 4.640 0.003 0.000 0.216 49 D C 1.192 177.549 176.300 0.096 0.000 0.970 49 D CA 0.601 54.721 54.000 0.199 0.000 0.889 49 D CB -0.212 40.532 40.800 -0.095 0.000 0.912 49 D HN 0.566 nan 8.370 nan 0.000 0.524 50 R N -1.897 118.660 120.500 0.094 0.000 2.469 50 R HA 0.205 4.547 4.340 0.003 0.000 0.250 50 R C -0.380 175.729 176.300 -0.318 0.000 0.909 50 R CA -0.287 55.733 56.100 -0.134 0.000 1.050 50 R CB 0.566 30.721 30.300 -0.242 0.000 1.256 50 R HN 0.050 nan 8.270 nan 0.000 0.550 51 W N 0.695 122.048 121.300 0.089 0.000 2.632 51 W HA 0.508 5.170 4.660 0.003 0.000 0.328 51 W C -0.587 175.993 176.519 0.102 0.000 1.044 51 W CA -0.660 56.735 57.345 0.085 0.000 1.225 51 W CB 1.548 31.041 29.460 0.055 0.000 1.396 51 W HN -0.359 nan 8.180 nan 0.000 0.499 52 V N 4.545 124.657 119.914 0.330 0.000 2.555 52 V HA 0.470 4.592 4.120 0.003 0.000 0.302 52 V C -0.851 175.408 176.094 0.274 0.000 1.038 52 V CA -1.091 61.363 62.300 0.257 0.000 0.887 52 V CB 1.612 33.547 31.823 0.187 0.000 0.991 52 V HN 0.360 nan 8.190 nan 0.000 0.434 53 L N 3.939 125.303 121.223 0.236 0.000 2.334 53 L HA 0.905 5.246 4.340 0.003 0.000 0.276 53 L C -0.084 176.903 176.870 0.196 0.000 1.014 53 L CA 0.806 55.780 54.840 0.224 0.000 0.815 53 L CB 1.978 44.160 42.059 0.204 0.000 1.268 53 L HN 0.883 nan 8.230 nan 0.000 0.428 54 T N 2.603 117.265 114.554 0.180 0.000 2.665 54 T HA 0.788 5.140 4.350 0.003 0.000 0.303 54 T C -1.464 173.288 174.700 0.087 0.000 1.334 54 T CA -0.038 62.140 62.100 0.129 0.000 1.011 54 T CB 1.044 69.972 68.868 0.100 0.000 1.573 54 T HN 0.875 nan 8.240 nan 0.000 0.492 55 A N 0.723 123.545 122.820 0.004 0.000 2.331 55 A HA 0.726 5.047 4.320 0.003 0.000 0.283 55 A C 1.497 178.971 177.584 -0.183 0.000 1.142 55 A CA 0.279 52.276 52.037 -0.067 0.000 0.812 55 A CB 0.285 19.206 19.000 -0.133 0.000 1.074 55 A HN 1.245 nan 8.150 nan 0.000 0.497 56 A N 1.416 124.100 122.820 -0.227 0.000 1.933 56 A HA -0.160 4.162 4.320 0.003 0.000 0.218 56 A C 1.797 179.176 177.584 -0.341 0.000 1.175 56 A CA 1.759 53.546 52.037 -0.418 0.000 0.628 56 A CB -1.039 17.373 19.000 -0.980 0.000 0.814 56 A HN 1.108 nan 8.150 nan 0.000 0.444 57 H N -1.637 117.348 119.070 -0.142 0.000 2.543 57 H HA -0.093 4.464 4.556 0.003 0.000 0.286 57 H C 1.746 177.103 175.328 0.049 0.000 1.037 57 H CA 1.354 57.455 56.048 0.088 0.000 1.250 57 H CB -0.795 29.083 29.762 0.194 0.000 1.373 57 H HN 0.423 nan 8.280 nan 0.000 0.580 58 c N 1.096 119.454 118.600 -0.403 0.000 2.446 58 c HA 0.186 4.757 4.570 0.003 0.000 0.279 58 c C 1.528 175.572 174.090 -0.077 0.000 1.366 58 c CA -0.103 56.089 56.329 -0.228 0.000 1.763 58 c CB -0.696 41.685 42.510 -0.214 0.000 1.929 58 c HN 0.347 nan 8.230 nan 0.000 0.509 59 L N 0.075 121.257 121.223 -0.069 0.000 2.331 59 L HA 0.463 4.805 4.340 0.003 0.000 0.268 59 L C 0.621 177.477 176.870 -0.024 0.000 1.015 59 L CA -0.197 54.622 54.840 -0.036 0.000 0.807 59 L CB 1.064 43.105 42.059 -0.030 0.000 1.293 59 L HN 0.092 nan 8.230 nan 0.000 0.451 60 T N -3.736 110.796 114.554 -0.036 0.000 2.936 60 T HA 0.272 4.624 4.350 0.003 0.000 0.282 60 T C 0.714 175.391 174.700 -0.039 0.000 1.003 60 T CA -0.669 61.407 62.100 -0.041 0.000 1.005 60 T CB 1.564 70.407 68.868 -0.042 0.000 1.097 60 T HN 0.537 nan 8.240 nan 0.000 0.532 61 E N 0.748 120.919 120.200 -0.049 0.000 2.147 61 E HA -0.165 4.187 4.350 0.003 0.000 0.199 61 E C 1.623 178.203 176.600 -0.033 0.000 1.005 61 E CA 1.810 58.182 56.400 -0.046 0.000 0.810 61 E CB -0.467 29.194 29.700 -0.065 0.000 0.736 61 E HN 0.700 nan 8.360 nan 0.000 0.460 62 N N 0.169 118.850 118.700 -0.033 0.000 2.467 62 N HA -0.029 4.712 4.740 0.003 0.000 0.184 62 N C 0.460 175.956 175.510 -0.022 0.000 1.106 62 N CA 0.470 53.505 53.050 -0.026 0.000 0.892 62 N CB 0.360 38.830 38.487 -0.027 0.000 0.969 62 N HN 0.115 nan 8.380 nan 0.000 0.454 63 D N -0.114 120.271 120.400 -0.025 0.000 2.347 63 D HA 0.089 4.731 4.640 0.003 0.000 0.213 63 D C 0.237 176.523 176.300 -0.023 0.000 0.985 63 D CA 0.548 54.531 54.000 -0.028 0.000 0.879 63 D CB 0.686 41.465 40.800 -0.035 0.000 0.919 63 D HN 0.238 nan 8.370 nan 0.000 0.526 64 L N 0.155 121.373 121.223 -0.009 0.000 2.279 64 L HA 0.565 4.906 4.340 0.003 0.000 0.262 64 L C -0.440 176.452 176.870 0.037 0.000 1.019 64 L CA -0.834 54.013 54.840 0.012 0.000 0.823 64 L CB 2.317 44.386 42.059 0.015 0.000 1.358 64 L HN -0.295 nan 8.230 nan 0.000 0.432 65 L N 1.216 122.485 121.223 0.077 0.000 2.434 65 L HA 0.621 4.962 4.340 0.003 0.000 0.260 65 L C -0.972 175.964 176.870 0.109 0.000 0.983 65 L CA -1.001 53.894 54.840 0.090 0.000 0.820 65 L CB 2.666 44.800 42.059 0.125 0.000 1.361 65 L HN 0.376 nan 8.230 nan 0.000 0.410 66 V N 0.002 119.966 119.914 0.082 0.000 2.459 66 V HA 0.635 4.757 4.120 0.003 0.000 0.295 66 V C -0.509 175.628 176.094 0.072 0.000 1.029 66 V CA -0.650 61.705 62.300 0.092 0.000 0.874 66 V CB 1.589 33.467 31.823 0.090 0.000 0.985 66 V HN 0.757 nan 8.190 nan 0.000 0.438 67 R N 5.293 125.831 120.500 0.063 0.000 2.288 67 R HA 0.693 5.034 4.340 0.003 0.000 0.326 67 R C -0.917 175.421 176.300 0.063 0.000 0.959 67 R CA -0.463 55.648 56.100 0.018 0.000 0.834 67 R CB 1.731 31.976 30.300 -0.091 0.000 1.157 67 R HN 0.785 nan 8.270 nan 0.000 0.470 68 I N 0.910 121.526 120.570 0.078 0.000 2.460 68 I HA 0.395 4.566 4.170 0.003 0.000 0.298 68 I C 1.098 177.273 176.117 0.097 0.000 0.989 68 I CA -0.383 60.985 61.300 0.114 0.000 1.173 68 I CB 1.893 39.971 38.000 0.130 0.000 1.338 68 I HN 0.892 nan 8.210 nan 0.000 0.456 69 G N 3.649 112.521 108.800 0.120 0.000 2.132 69 G HA2 -0.214 3.748 3.960 0.003 0.000 0.234 69 G HA3 -0.214 3.748 3.960 0.003 0.000 0.234 69 G C 0.135 175.084 174.900 0.081 0.000 0.989 69 G CA -0.384 44.782 45.100 0.109 0.000 0.676 69 G HN 0.608 nan 8.290 nan 0.000 0.522 70 K N -1.306 119.174 120.400 0.133 0.000 2.107 70 K HA 0.595 4.917 4.320 0.003 0.000 0.251 70 K C 0.792 177.595 176.600 0.338 0.000 1.012 70 K CA -0.102 56.270 56.287 0.142 0.000 0.920 70 K CB 0.993 33.504 32.500 0.019 0.000 1.033 70 K HN 0.337 nan 8.250 nan 0.000 0.478 71 H N -0.790 118.387 119.070 0.177 0.000 1.855 71 H HA 0.133 4.691 4.556 0.003 0.000 0.178 71 H C 0.020 175.540 175.328 0.320 0.000 0.923 71 H CA 0.159 56.342 56.048 0.226 0.000 0.993 71 H CB 0.350 30.148 29.762 0.060 0.000 1.078 71 H HN 0.444 nan 8.280 nan 0.000 0.349 72 S N 0.690 116.460 115.700 0.118 0.000 2.564 72 S HA 0.111 4.583 4.470 0.003 0.000 0.278 72 S C 1.432 175.943 174.600 -0.149 0.000 1.333 72 S CA -0.146 58.055 58.200 0.002 0.000 1.048 72 S CB 0.839 64.036 63.200 -0.005 0.000 0.900 72 S HN 0.543 nan 8.310 nan 0.000 0.505 73 R N 1.872 122.267 120.500 -0.175 0.000 2.073 73 R HA -0.054 4.288 4.340 0.003 0.000 0.229 73 R C 1.929 178.038 176.300 -0.317 0.000 1.120 73 R CA 2.053 57.874 56.100 -0.464 0.000 0.967 73 R CB -0.641 29.572 30.300 -0.145 0.000 0.862 73 R HN 0.822 nan 8.270 nan 0.000 0.436 74 T N -1.359 113.106 114.554 -0.148 0.000 3.015 74 T HA 0.244 4.596 4.350 0.003 0.000 0.250 74 T C 0.572 175.221 174.700 -0.086 0.000 1.057 74 T CA -0.526 61.519 62.100 -0.091 0.000 1.066 74 T CB 0.108 68.960 68.868 -0.027 0.000 0.959 74 T HN -0.008 nan 8.240 nan 0.000 0.488 75 R N 1.089 121.539 120.500 -0.082 0.000 2.582 75 R HA 0.417 4.759 4.340 0.003 0.000 0.271 75 R C -0.227 176.038 176.300 -0.058 0.000 1.078 75 R CA -0.650 55.419 56.100 -0.051 0.000 1.127 75 R CB 0.249 30.522 30.300 -0.046 0.000 1.038 75 R HN 0.369 nan 8.270 nan 0.000 0.500 76 Y N 1.214 121.432 120.300 -0.137 0.000 2.540 76 Y HA 0.484 5.036 4.550 0.002 0.000 0.371 76 Y C -0.167 175.663 175.900 -0.117 0.000 1.337 76 Y CA -1.041 56.966 58.100 -0.155 0.000 1.590 76 Y CB 0.890 39.269 38.460 -0.135 0.000 1.676 76 Y HN 0.577 nan 8.280 nan 0.000 0.614 77 R N 1.029 121.100 120.500 -0.716 0.000 2.579 77 R HA 0.230 4.572 4.340 0.003 0.000 0.260 77 R C -0.671 175.442 176.300 -0.311 0.000 1.103 77 R CA 0.185 55.949 56.100 -0.560 0.000 0.942 77 R CB 0.546 30.697 30.300 -0.248 0.000 1.251 77 R HN 0.979 nan 8.270 nan 0.000 0.450 78 N N 1.692 120.259 118.700 -0.221 0.000 2.955 78 N HA -0.266 4.476 4.740 0.003 0.000 0.230 78 N C 0.471 175.892 175.510 -0.150 0.000 0.891 78 N CA 1.499 54.470 53.050 -0.131 0.000 1.002 78 N CB -0.654 37.775 38.487 -0.097 0.000 1.063 78 N HN 0.511 nan 8.380 nan 0.000 0.601 79 I N 0.543 120.968 120.570 -0.240 0.000 3.393 79 I HA 0.005 4.177 4.170 0.003 0.000 0.250 79 I C 1.178 177.183 176.117 -0.186 0.000 1.122 79 I CA -0.057 61.071 61.300 -0.287 0.000 1.484 79 I CB 0.019 37.740 38.000 -0.465 0.000 1.468 79 I HN 0.160 nan 8.210 nan 0.000 0.461 80 E N 2.998 123.069 120.200 -0.215 0.000 2.392 80 E HA 0.199 4.551 4.350 0.003 0.000 0.256 80 E C -0.438 176.131 176.600 -0.053 0.000 1.145 80 E CA -0.404 55.926 56.400 -0.118 0.000 0.929 80 E CB 1.144 30.754 29.700 -0.149 0.000 0.998 80 E HN 0.063 nan 8.360 nan 0.000 0.442 81 K N 2.151 122.558 120.400 0.012 0.000 2.443 81 K HA 0.405 4.727 4.320 0.003 0.000 0.252 81 K C -1.312 175.320 176.600 0.052 0.000 0.933 81 K CA -0.517 55.797 56.287 0.045 0.000 0.792 81 K CB 1.363 33.899 32.500 0.060 0.000 1.185 81 K HN 0.547 nan 8.250 nan 0.000 0.425 82 I N 2.571 123.176 120.570 0.059 0.000 2.377 82 I HA 0.333 4.505 4.170 0.003 0.000 0.293 82 I C -0.423 175.715 176.117 0.034 0.000 0.987 82 I CA -0.570 60.755 61.300 0.042 0.000 1.185 82 I CB 1.955 39.974 38.000 0.031 0.000 1.341 82 I HN 0.503 nan 8.210 nan 0.000 0.455 83 S N 6.312 122.032 115.700 0.033 0.000 2.568 83 S HA 0.668 5.140 4.470 0.003 0.000 0.293 83 S C -0.439 174.171 174.600 0.015 0.000 1.089 83 S CA -0.870 57.342 58.200 0.020 0.000 0.945 83 S CB 2.213 65.426 63.200 0.021 0.000 1.077 83 S HN 0.451 nan 8.310 nan 0.000 0.485 84 M N 1.807 121.406 119.600 -0.001 0.000 2.444 84 M HA 0.494 4.975 4.480 0.003 0.000 0.319 84 M C -0.997 175.289 176.300 -0.023 0.000 1.183 84 M CA -0.580 54.716 55.300 -0.007 0.000 1.032 84 M CB 0.715 33.307 32.600 -0.014 0.000 1.569 84 M HN 0.375 nan 8.290 nan 0.000 0.468 85 L N 1.087 122.295 121.223 -0.025 0.000 2.292 85 L HA 0.253 4.595 4.340 0.003 0.000 0.284 85 L C 1.084 177.916 176.870 -0.064 0.000 1.065 85 L CA -0.062 54.752 54.840 -0.043 0.000 0.806 85 L CB 1.137 43.179 42.059 -0.028 0.000 1.175 85 L HN 0.849 nan 8.230 nan 0.000 0.431 86 E N 2.114 122.259 120.200 -0.091 0.000 2.099 86 E HA 0.052 4.404 4.350 0.003 0.000 0.191 86 E C 0.199 176.732 176.600 -0.112 0.000 0.962 86 E CA 0.632 56.975 56.400 -0.095 0.000 0.826 86 E CB 0.720 30.354 29.700 -0.109 0.000 0.788 86 E HN 0.302 nan 8.360 nan 0.000 0.461 87 K N 0.482 120.802 120.400 -0.133 0.000 2.527 87 K HA 0.424 4.746 4.320 0.003 0.000 0.260 87 K C -1.528 174.942 176.600 -0.217 0.000 0.937 87 K CA -0.624 55.526 56.287 -0.228 0.000 0.826 87 K CB 1.730 34.051 32.500 -0.299 0.000 1.359 87 K HN 0.068 nan 8.250 nan 0.000 0.434 88 I N 2.923 123.294 120.570 -0.332 0.000 2.530 88 I HA 0.384 4.556 4.170 0.003 0.000 0.297 88 I C -1.101 174.829 176.117 -0.310 0.000 1.011 88 I CA -0.994 60.215 61.300 -0.150 0.000 1.107 88 I CB 1.436 39.398 38.000 -0.062 0.000 1.285 88 I HN 0.452 nan 8.210 nan 0.000 0.436 89 Y N 5.963 126.361 120.300 0.164 0.000 2.327 89 Y HA 0.448 5.000 4.550 0.003 0.000 0.325 89 Y C -0.193 175.923 175.900 0.360 0.000 0.999 89 Y CA -0.872 57.370 58.100 0.237 0.000 1.195 89 Y CB 1.214 39.822 38.460 0.246 0.000 1.132 89 Y HN 0.191 nan 8.280 nan 0.000 0.455 90 I N 2.874 123.667 120.570 0.372 0.000 2.499 90 I HA 0.122 4.294 4.170 0.003 0.000 0.296 90 I C 0.645 176.882 176.117 0.201 0.000 0.992 90 I CA -0.689 60.756 61.300 0.241 0.000 1.297 90 I CB 0.835 38.919 38.000 0.141 0.000 1.410 90 I HN 0.663 nan 8.210 nan 0.000 0.507 91 H N 8.038 126.967 119.070 -0.235 0.000 3.004 91 H HA 0.059 4.617 4.556 0.003 0.000 0.316 91 H C -1.527 173.697 175.328 -0.172 0.000 1.014 91 H CA -0.980 54.676 56.048 -0.653 0.000 1.454 91 H CB 1.297 30.550 29.762 -0.847 0.000 1.472 91 H HN 0.311 nan 8.280 nan 0.000 0.571 92 P HA -0.152 nan 4.420 nan 0.000 0.218 92 P C 0.389 177.792 177.300 0.172 0.000 1.146 92 P CA 1.352 64.480 63.100 0.048 0.000 0.813 92 P CB 0.256 31.947 31.700 -0.015 0.000 0.778 93 R N -1.598 119.121 120.500 0.365 0.000 2.552 93 R HA 0.134 4.476 4.340 0.003 0.000 0.314 93 R C 0.206 176.572 176.300 0.111 0.000 1.041 93 R CA -0.723 55.489 56.100 0.187 0.000 1.076 93 R CB -0.405 29.972 30.300 0.129 0.000 1.290 93 R HN 0.143 nan 8.270 nan 0.000 0.563 94 Y N 2.161 122.492 120.300 0.052 0.000 2.650 94 Y HA -0.010 4.541 4.550 0.002 0.000 0.331 94 Y C -0.097 175.816 175.900 0.021 0.000 1.165 94 Y CA -0.633 57.478 58.100 0.018 0.000 1.473 94 Y CB 0.167 38.693 38.460 0.109 0.000 1.224 94 Y HN -0.074 nan 8.280 nan 0.000 0.533 95 N N 8.565 127.086 118.700 -0.297 0.000 2.817 95 N HA 0.058 4.800 4.740 0.003 0.000 0.234 95 N C -0.429 174.706 175.510 -0.626 0.000 1.066 95 N CA -0.634 52.121 53.050 -0.492 0.000 0.926 95 N CB -0.108 38.197 38.487 -0.304 0.000 1.176 95 N HN 0.810 nan 8.380 nan 0.000 0.506 96 W N 3.655 124.464 121.300 -0.817 0.000 3.043 96 W HA 0.215 4.877 4.660 0.003 0.000 0.435 96 W C 0.467 176.797 176.519 -0.315 0.000 0.851 96 W CA -0.527 56.468 57.345 -0.583 0.000 2.031 96 W CB -0.932 28.212 29.460 -0.527 0.000 0.919 96 W HN 0.408 nan 8.180 nan 0.000 0.796 97 E N 2.434 122.419 120.200 -0.358 0.000 2.332 97 E HA -0.350 4.002 4.350 0.003 0.000 0.243 97 E C 1.043 177.455 176.600 -0.314 0.000 1.088 97 E CA 2.713 58.941 56.400 -0.286 0.000 1.048 97 E CB -0.383 29.165 29.700 -0.254 0.000 0.911 97 E HN 0.412 nan 8.360 nan 0.000 0.487 98 N N -1.224 117.277 118.700 -0.332 0.000 2.301 98 N HA 0.120 4.861 4.740 0.003 0.000 0.247 98 N C -0.257 175.007 175.510 -0.410 0.000 1.347 98 N CA -0.085 52.698 53.050 -0.444 0.000 0.844 98 N CB -0.119 38.153 38.487 -0.358 0.000 1.332 98 N HN 0.184 nan 8.380 nan 0.000 0.494 99 L N -0.368 120.701 121.223 -0.257 0.000 3.717 99 L HA -0.241 4.101 4.340 0.003 0.000 0.414 99 L C -0.508 176.415 176.870 0.089 0.000 1.228 99 L CA 0.706 55.533 54.840 -0.021 0.000 0.918 99 L CB -1.454 40.591 42.059 -0.023 0.000 1.865 99 L HN 0.295 nan 8.230 nan 0.000 0.922 100 D N 1.464 121.858 120.400 -0.010 0.000 2.424 100 D HA 0.179 4.821 4.640 0.003 0.000 0.244 100 D C 0.902 177.238 176.300 0.061 0.000 1.134 100 D CA 0.324 54.332 54.000 0.014 0.000 0.881 100 D CB 0.454 41.216 40.800 -0.063 0.000 1.191 100 D HN 0.201 nan 8.370 nan 0.000 0.445 101 R N 1.832 122.338 120.500 0.010 0.000 3.336 101 R HA -0.203 4.139 4.340 0.003 0.000 0.260 101 R C -0.754 175.568 176.300 0.037 0.000 1.032 101 R CA 0.410 56.444 56.100 -0.111 0.000 0.693 101 R CB -1.630 28.409 30.300 -0.436 0.000 1.134 101 R HN 0.446 nan 8.270 nan 0.000 0.433 102 D N 1.465 121.946 120.400 0.136 0.000 2.545 102 D HA 0.321 4.963 4.640 0.003 0.000 0.227 102 D C -0.108 176.207 176.300 0.024 0.000 1.150 102 D CA 0.203 54.273 54.000 0.117 0.000 1.046 102 D CB 0.077 41.047 40.800 0.284 0.000 1.098 102 D HN 0.403 nan 8.370 nan 0.000 0.502 103 I N 0.896 121.425 120.570 -0.069 0.000 2.827 103 I HA 0.677 4.848 4.170 0.003 0.000 0.298 103 I C -1.885 174.275 176.117 0.071 0.000 1.235 103 I CA -0.648 60.678 61.300 0.044 0.000 1.021 103 I CB 1.835 39.910 38.000 0.125 0.000 1.259 103 I HN 0.260 nan 8.210 nan 0.000 0.427 104 A N 6.915 129.865 122.820 0.217 0.000 2.574 104 A HA 0.761 5.083 4.320 0.003 0.000 0.297 104 A C -2.142 175.673 177.584 0.385 0.000 1.062 104 A CA -0.486 51.746 52.037 0.326 0.000 0.686 104 A CB 1.618 20.709 19.000 0.152 0.000 1.285 104 A HN 0.615 nan 8.150 nan 0.000 0.403 105 L N 1.738 123.246 121.223 0.474 0.000 2.334 105 L HA 0.697 5.038 4.340 0.003 0.000 0.276 105 L C -0.395 176.772 176.870 0.494 0.000 1.014 105 L CA -0.320 54.781 54.840 0.435 0.000 0.815 105 L CB 1.922 44.158 42.059 0.294 0.000 1.268 105 L HN 0.752 nan 8.230 nan 0.000 0.428 106 M N 3.436 123.290 119.600 0.423 0.000 2.259 106 M HA 0.394 4.875 4.480 0.003 0.000 0.304 106 M C -0.781 175.563 176.300 0.073 0.000 1.019 106 M CA -0.535 54.914 55.300 0.248 0.000 0.922 106 M CB 2.390 35.077 32.600 0.146 0.000 1.600 106 M HN 0.360 nan 8.290 nan 0.000 0.433 107 K N 2.998 123.300 120.400 -0.163 0.000 2.234 107 K HA 0.467 4.789 4.320 0.003 0.000 0.277 107 K C -1.198 175.196 176.600 -0.343 0.000 1.038 107 K CA -0.692 55.206 56.287 -0.648 0.000 0.888 107 K CB 0.860 32.882 32.500 -0.797 0.000 1.091 107 K HN 0.509 nan 8.250 nan 0.000 0.467 108 L N 4.605 125.632 121.223 -0.327 0.000 2.426 108 L HA 0.111 4.453 4.340 0.003 0.000 0.271 108 L C 1.505 178.277 176.870 -0.162 0.000 1.169 108 L CA 0.567 55.305 54.840 -0.170 0.000 0.836 108 L CB 0.832 42.825 42.059 -0.110 0.000 1.112 108 L HN 0.728 nan 8.230 nan 0.000 0.465 109 K N 1.389 121.729 120.400 -0.100 0.000 2.032 109 K HA -0.101 4.221 4.320 0.003 0.000 0.209 109 K C -0.002 176.554 176.600 -0.073 0.000 1.048 109 K CA 1.555 57.793 56.287 -0.080 0.000 0.927 109 K CB 0.146 32.614 32.500 -0.052 0.000 0.712 109 K HN 0.493 nan 8.250 nan 0.000 0.441 110 K N 0.275 120.638 120.400 -0.061 0.000 2.328 110 K HA 0.328 4.650 4.320 0.003 0.000 0.246 110 K C -2.711 173.856 176.600 -0.055 0.000 0.955 110 K CA -2.202 54.054 56.287 -0.052 0.000 0.817 110 K CB 1.796 34.275 32.500 -0.035 0.000 1.208 110 K HN -0.212 nan 8.250 nan 0.000 0.432 111 P HA 0.036 nan 4.420 nan 0.000 0.269 111 P C -0.892 176.375 177.300 -0.055 0.000 1.209 111 P CA -0.403 62.659 63.100 -0.064 0.000 0.776 111 P CB 0.559 32.210 31.700 -0.082 0.000 0.876 112 V N 1.911 121.802 119.914 -0.038 0.000 2.539 112 V HA 0.525 4.647 4.120 0.003 0.000 0.292 112 V C 0.416 176.453 176.094 -0.094 0.000 1.045 112 V CA -0.714 61.587 62.300 0.002 0.000 0.945 112 V CB 1.235 33.126 31.823 0.113 0.000 0.993 112 V HN 0.642 nan 8.190 nan 0.000 0.464 113 A N 4.587 127.381 122.820 -0.044 0.000 2.320 113 A HA 0.706 5.027 4.320 0.003 0.000 0.287 113 A C -0.389 177.257 177.584 0.105 0.000 1.181 113 A CA -0.303 51.681 52.037 -0.088 0.000 0.831 113 A CB -0.096 18.888 19.000 -0.026 0.000 1.102 113 A HN 0.523 nan 8.150 nan 0.000 0.513 114 F N 1.695 121.682 119.950 0.062 0.000 2.440 114 F HA 0.493 5.022 4.527 0.003 0.000 0.323 114 F C 1.366 177.221 175.800 0.091 0.000 1.192 114 F CA 0.110 58.166 58.000 0.093 0.000 1.252 114 F CB 0.680 39.752 39.000 0.119 0.000 1.214 114 F HN 0.794 nan 8.300 nan 0.000 0.578 115 S N -0.814 115.068 115.700 0.303 0.000 2.755 115 S HA 0.303 4.775 4.470 0.003 0.000 0.286 115 S C 0.016 174.616 174.600 -0.001 0.000 1.207 115 S CA -0.712 57.573 58.200 0.141 0.000 0.892 115 S CB 1.077 64.373 63.200 0.159 0.000 1.240 115 S HN 0.318 nan 8.310 nan 0.000 0.525 116 D N 0.132 120.407 120.400 -0.208 0.000 2.219 116 D HA 0.081 4.722 4.640 0.003 0.000 0.205 116 D C 0.789 176.734 176.300 -0.591 0.000 0.970 116 D CA 1.475 55.179 54.000 -0.493 0.000 0.851 116 D CB -0.287 40.045 40.800 -0.780 0.000 0.943 116 D HN 0.611 nan 8.370 nan 0.000 0.488 117 Y N -0.617 119.661 120.300 -0.037 0.000 2.467 117 Y HA 0.379 4.931 4.550 0.003 0.000 0.250 117 Y C 0.582 176.459 175.900 -0.038 0.000 1.155 117 Y CA -0.236 57.826 58.100 -0.063 0.000 1.249 117 Y CB 0.691 39.122 38.460 -0.049 0.000 1.146 117 Y HN -0.215 nan 8.280 nan 0.000 0.524 118 I N 0.489 121.131 120.570 0.120 0.000 2.468 118 I HA 0.355 4.527 4.170 0.003 0.000 0.284 118 I C -1.291 174.884 176.117 0.097 0.000 1.038 118 I CA -0.535 60.846 61.300 0.135 0.000 1.083 118 I CB 1.540 39.672 38.000 0.221 0.000 1.223 118 I HN 0.047 nan 8.210 nan 0.000 0.443 119 H N 6.943 125.922 119.070 -0.152 0.000 3.085 119 H HA 0.417 4.975 4.556 0.003 0.000 0.356 119 H C -2.917 172.320 175.328 -0.151 0.000 1.178 119 H CA -1.042 54.788 56.048 -0.362 0.000 1.214 119 H CB 3.233 32.870 29.762 -0.209 0.000 1.881 119 H HN 0.213 nan 8.280 nan 0.000 0.538 120 P HA 0.105 nan 4.420 nan 0.000 0.279 120 P C -0.481 176.821 177.300 0.003 0.000 1.239 120 P CA -0.243 62.752 63.100 -0.174 0.000 0.789 120 P CB 1.838 33.374 31.700 -0.274 0.000 0.933 121 V N 3.785 123.669 119.914 -0.049 0.000 3.036 121 V HA 0.205 4.327 4.120 0.003 0.000 0.308 121 V C 0.036 175.951 176.094 -0.299 0.000 1.070 121 V CA -0.317 61.703 62.300 -0.468 0.000 1.056 121 V CB 1.119 32.318 31.823 -1.039 0.000 1.084 121 V HN 0.697 nan 8.190 nan 0.000 0.471 122 C N 4.919 123.983 119.300 -0.394 0.000 2.459 122 C HA 0.507 4.969 4.460 0.003 0.000 0.374 122 C C -0.027 174.901 174.990 -0.104 0.000 1.241 122 C CA -0.683 58.143 59.018 -0.319 0.000 2.352 122 C CB 0.642 27.936 27.740 -0.744 0.000 2.490 122 C HN 0.701 nan 8.230 nan 0.000 0.583 123 L N 5.359 126.619 121.223 0.063 0.000 2.295 123 L HA 0.503 4.844 4.340 0.003 0.000 0.285 123 L C -1.747 175.330 176.870 0.345 0.000 1.035 123 L CA -1.650 53.297 54.840 0.178 0.000 0.806 123 L CB 0.984 43.117 42.059 0.123 0.000 1.214 123 L HN 0.514 nan 8.230 nan 0.000 0.426 124 P HA 0.177 nan 4.420 nan 0.000 0.272 124 P C -1.474 175.945 177.300 0.200 0.000 1.223 124 P CA -0.304 62.920 63.100 0.207 0.000 0.784 124 P CB 0.925 32.683 31.700 0.097 0.000 0.923 125 D N 0.698 121.098 120.400 0.000 0.000 2.414 125 D HA 0.238 4.880 4.640 0.003 0.000 0.241 125 D C 1.111 177.205 176.300 -0.344 0.000 1.008 125 D CA -0.892 53.132 54.000 0.041 0.000 1.001 125 D CB 0.639 41.456 40.800 0.028 0.000 1.277 125 D HN 0.058 nan 8.370 nan 0.000 0.538 126 R N 0.488 120.788 120.500 -0.332 0.000 2.113 126 R HA -0.246 4.095 4.340 0.003 0.000 0.244 126 R C 1.310 177.323 176.300 -0.480 0.000 1.142 126 R CA 2.104 57.797 56.100 -0.678 0.000 0.953 126 R CB -0.849 29.385 30.300 -0.110 0.000 0.860 126 R HN 0.546 nan 8.270 nan 0.000 0.438 127 E N -0.211 119.824 120.200 -0.275 0.000 2.077 127 E HA -0.048 4.304 4.350 0.003 0.000 0.193 127 E C 0.311 176.746 176.600 -0.274 0.000 0.989 127 E CA 1.576 57.843 56.400 -0.222 0.000 0.800 127 E CB -0.469 29.143 29.700 -0.146 0.000 0.746 127 E HN 0.267 nan 8.360 nan 0.000 0.452 128 T N 1.382 115.729 114.554 -0.344 0.000 2.817 128 T HA 0.221 4.572 4.350 0.003 0.000 0.295 128 T C 0.918 175.390 174.700 -0.380 0.000 0.958 128 T CA 0.363 62.213 62.100 -0.417 0.000 1.157 128 T CB 0.193 68.638 68.868 -0.704 0.000 0.898 128 T HN 0.222 nan 8.240 nan 0.000 0.536 129 L N 1.493 122.633 121.223 -0.140 0.000 2.462 129 L HA -0.142 4.199 4.340 0.003 0.000 0.463 129 L C 0.600 177.368 176.870 -0.170 0.000 0.716 129 L CA 0.408 55.220 54.840 -0.047 0.000 2.997 129 L CB -1.040 40.989 42.059 -0.050 0.000 0.811 129 L HN 0.526 nan 8.230 nan 0.000 0.710 130 L N 2.852 123.911 121.223 -0.273 0.000 2.395 130 L HA 0.185 4.527 4.340 0.003 0.000 0.268 130 L C 0.201 176.827 176.870 -0.406 0.000 1.223 130 L CA 0.718 55.340 54.840 -0.363 0.000 1.093 130 L CB 0.062 41.901 42.059 -0.367 0.000 1.349 130 L HN 0.207 nan 8.230 nan 0.000 0.427 131 Q N 1.763 121.255 119.800 -0.514 0.000 2.331 131 Q HA 0.521 4.862 4.340 0.003 0.000 0.272 131 Q C -0.425 175.333 176.000 -0.403 0.000 1.062 131 Q CA -0.871 54.589 55.803 -0.572 0.000 0.806 131 Q CB 2.682 30.821 28.738 -0.999 0.000 1.312 131 Q HN 0.545 nan 8.270 nan 0.000 0.431 132 A N 0.798 123.462 122.820 -0.260 0.000 2.567 132 A HA 0.397 4.719 4.320 0.003 0.000 0.240 132 A C 1.237 178.792 177.584 -0.048 0.000 1.053 132 A CA 1.411 53.360 52.037 -0.146 0.000 0.755 132 A CB -0.594 18.334 19.000 -0.119 0.000 0.978 132 A HN 1.105 nan 8.150 nan 0.000 0.507 133 G N 0.816 109.627 108.800 0.018 0.000 2.308 133 G HA2 -0.226 3.736 3.960 0.003 0.000 0.221 133 G HA3 -0.226 3.736 3.960 0.003 0.000 0.221 133 G C 0.111 175.136 174.900 0.208 0.000 1.032 133 G CA 0.263 45.429 45.100 0.109 0.000 0.623 133 G HN 0.810 nan 8.290 nan 0.000 0.506 134 Y N 2.627 122.888 120.300 -0.064 0.000 2.442 134 Y HA 0.505 5.057 4.550 0.003 0.000 0.330 134 Y C 1.244 177.124 175.900 -0.035 0.000 1.129 134 Y CA -0.358 57.708 58.100 -0.056 0.000 1.365 134 Y CB 0.569 38.981 38.460 -0.079 0.000 1.233 134 Y HN 0.158 nan 8.280 nan 0.000 0.529 135 K N 1.933 122.372 120.400 0.065 0.000 2.118 135 K HA 0.639 4.961 4.320 0.003 0.000 0.267 135 K C 0.363 176.965 176.600 0.002 0.000 0.991 135 K CA -0.491 55.816 56.287 0.034 0.000 0.916 135 K CB 1.235 33.735 32.500 0.001 0.000 1.041 135 K HN 0.861 nan 8.250 nan 0.000 0.455 136 G N 0.916 109.664 108.800 -0.086 0.000 2.714 136 G HA2 0.522 4.484 3.960 0.003 0.000 0.292 136 G HA3 0.522 4.484 3.960 0.003 0.000 0.292 136 G C -1.443 173.132 174.900 -0.542 0.000 1.308 136 G CA -0.665 44.133 45.100 -0.504 0.000 0.964 136 G HN 0.516 nan 8.290 nan 0.000 0.484 137 R N -0.239 119.909 120.500 -0.586 0.000 2.534 137 R HA 0.631 4.973 4.340 0.003 0.000 0.301 137 R C -1.459 174.649 176.300 -0.319 0.000 0.961 137 R CA -0.416 55.511 56.100 -0.288 0.000 0.871 137 R CB 1.986 32.262 30.300 -0.039 0.000 1.170 137 R HN 0.329 nan 8.270 nan 0.000 0.446 138 V N 2.987 122.811 119.914 -0.150 0.000 2.628 138 V HA 0.575 4.697 4.120 0.003 0.000 0.306 138 V C -0.242 175.846 176.094 -0.011 0.000 1.045 138 V CA -0.649 61.647 62.300 -0.007 0.000 0.905 138 V CB 1.997 33.910 31.823 0.150 0.000 0.997 138 V HN 1.007 nan 8.190 nan 0.000 0.436 139 T N 0.081 114.627 114.554 -0.014 0.000 2.903 139 T HA 0.947 5.299 4.350 0.003 0.000 0.299 139 T C -0.254 174.346 174.700 -0.167 0.000 1.093 139 T CA -0.348 61.676 62.100 -0.126 0.000 1.002 139 T CB 2.096 70.848 68.868 -0.194 0.000 1.127 139 T HN 1.485 nan 8.240 nan 0.000 0.488 140 G N -0.181 108.426 108.800 -0.322 0.000 2.338 140 G HA2 0.410 4.372 3.960 0.003 0.000 0.295 140 G HA3 0.410 4.372 3.960 0.003 0.000 0.295 140 G C -1.301 173.403 174.900 -0.327 0.000 1.461 140 G CA -0.879 44.036 45.100 -0.308 0.000 0.817 140 G HN 0.683 nan 8.290 nan 0.000 0.556 141 W N 1.307 122.632 121.300 0.042 0.000 3.067 141 W HA 0.394 5.055 4.660 0.002 0.000 0.417 141 W C 1.048 177.591 176.519 0.041 0.000 1.029 141 W CA -0.238 57.123 57.345 0.027 0.000 1.992 141 W CB 0.818 30.294 29.460 0.026 0.000 1.122 141 W HN 0.819 nan 8.180 nan 0.000 0.681 142 G N 1.484 110.408 108.800 0.207 0.000 2.611 142 G HA2 0.001 3.963 3.960 0.003 0.000 0.273 142 G HA3 0.001 3.963 3.960 0.003 0.000 0.273 142 G C 0.383 175.356 174.900 0.121 0.000 1.305 142 G CA -0.486 44.709 45.100 0.159 0.000 1.010 142 G HN -0.072 nan 8.290 nan 0.000 0.509 143 N N -0.684 118.075 118.700 0.099 0.000 2.416 143 N HA 0.022 4.764 4.740 0.003 0.000 0.246 143 N C 1.314 176.864 175.510 0.067 0.000 1.260 143 N CA -0.130 52.967 53.050 0.078 0.000 0.897 143 N CB 1.216 39.743 38.487 0.067 0.000 1.110 143 N HN 0.320 nan 8.380 nan 0.000 0.439 144 L N 0.063 121.321 121.223 0.057 0.000 2.477 144 L HA 0.151 4.493 4.340 0.003 0.000 0.220 144 L C 0.687 177.583 176.870 0.043 0.000 1.106 144 L CA 0.897 55.766 54.840 0.048 0.000 0.851 144 L CB -0.024 42.061 42.059 0.043 0.000 0.994 144 L HN 0.381 nan 8.230 nan 0.000 0.462 145 K N -0.624 119.801 120.400 0.043 0.000 2.499 145 K HA 0.278 4.600 4.320 0.003 0.000 0.277 145 K C -0.944 175.680 176.600 0.039 0.000 1.025 145 K CA -0.827 55.482 56.287 0.038 0.000 0.900 145 K CB 2.160 34.679 32.500 0.031 0.000 1.494 145 K HN -0.193 nan 8.250 nan 0.000 0.442 146 E N 1.136 121.357 120.200 0.035 0.000 2.344 146 E HA 0.093 4.445 4.350 0.003 0.000 0.270 146 E C -0.793 175.826 176.600 0.032 0.000 1.021 146 E CA 0.369 56.790 56.400 0.035 0.000 0.887 146 E CB 0.852 30.570 29.700 0.031 0.000 0.997 146 E HN 0.348 nan 8.360 nan 0.000 0.429 151 Q N 1.161 120.992 119.800 0.051 0.000 2.248 151 Q HA 0.606 4.947 4.340 0.003 0.000 0.263 151 Q C -2.560 173.481 176.000 0.069 0.000 1.007 151 Q CA -1.874 53.971 55.803 0.068 0.000 0.877 151 Q CB 2.575 31.357 28.738 0.073 0.000 1.315 151 Q HN 0.228 nan 8.270 nan 0.000 0.454 152 P HA 0.114 nan 4.420 nan 0.000 0.282 152 P C -0.434 176.923 177.300 0.095 0.000 1.259 152 P CA -0.471 62.678 63.100 0.083 0.000 0.826 152 P CB 1.693 33.444 31.700 0.086 0.000 1.064 153 S N 0.350 116.089 115.700 0.065 0.000 2.439 153 S HA 0.111 4.583 4.470 0.003 0.000 0.224 153 S C 1.108 175.742 174.600 0.056 0.000 1.029 153 S CA 0.403 58.634 58.200 0.051 0.000 0.946 153 S CB -0.767 62.453 63.200 0.033 0.000 0.797 153 S HN 0.495 nan 8.310 nan 0.000 0.504 154 V N -1.099 118.834 119.914 0.032 0.000 3.046 154 V HA 0.706 4.828 4.120 0.003 0.000 0.316 154 V C -0.200 175.866 176.094 -0.047 0.000 1.104 154 V CA -1.656 60.594 62.300 -0.084 0.000 1.006 154 V CB 1.126 32.747 31.823 -0.338 0.000 1.058 154 V HN 0.255 nan 8.190 nan 0.000 0.440 155 L N 2.730 123.843 121.223 -0.183 0.000 2.615 155 L HA 0.192 4.534 4.340 0.003 0.000 0.284 155 L C 0.241 176.904 176.870 -0.344 0.000 1.237 155 L CA 1.249 55.757 54.840 -0.555 0.000 0.905 155 L CB -0.170 41.553 42.059 -0.561 0.000 1.149 155 L HN 0.828 nan 8.230 nan 0.000 0.499 156 Q N 3.985 123.585 119.800 -0.333 0.000 2.235 156 Q HA 0.564 4.906 4.340 0.003 0.000 0.256 156 Q C -0.960 174.941 176.000 -0.166 0.000 0.951 156 Q CA -0.457 55.245 55.803 -0.169 0.000 0.890 156 Q CB 2.272 30.957 28.738 -0.089 0.000 1.279 156 Q HN 0.588 nan 8.270 nan 0.000 0.444 157 V N 1.714 121.571 119.914 -0.095 0.000 2.876 157 V HA 0.798 4.920 4.120 0.003 0.000 0.312 157 V C -1.479 174.602 176.094 -0.021 0.000 1.085 157 V CA -0.673 61.582 62.300 -0.074 0.000 0.945 157 V CB 2.327 34.102 31.823 -0.080 0.000 1.017 157 V HN 0.536 nan 8.190 nan 0.000 0.428 158 V N 5.539 125.451 119.914 -0.003 0.000 2.969 158 V HA 0.587 4.709 4.120 0.003 0.000 0.304 158 V C -0.909 175.205 176.094 0.032 0.000 1.192 158 V CA -0.646 61.678 62.300 0.039 0.000 0.962 158 V CB 2.601 34.467 31.823 0.070 0.000 1.045 158 V HN 1.051 nan 8.190 nan 0.000 0.428 159 N N 5.945 124.684 118.700 0.065 0.000 2.425 159 N HA 0.740 5.482 4.740 0.003 0.000 0.268 159 N C -1.281 174.269 175.510 0.065 0.000 0.991 159 N CA -0.504 52.572 53.050 0.043 0.000 0.931 159 N CB 1.531 40.059 38.487 0.069 0.000 1.130 159 N HN 0.502 nan 8.380 nan 0.000 0.493 160 L N 2.923 124.134 121.223 -0.021 0.000 2.388 160 L HA 0.646 4.988 4.340 0.003 0.000 0.264 160 L C -2.396 174.415 176.870 -0.099 0.000 0.998 160 L CA -2.070 52.699 54.840 -0.119 0.000 0.817 160 L CB 2.611 44.678 42.059 0.013 0.000 1.338 160 L HN 0.325 nan 8.230 nan 0.000 0.414 161 P HA 0.317 nan 4.420 nan 0.000 0.286 161 P C -0.656 176.615 177.300 -0.048 0.000 1.261 161 P CA -0.402 62.629 63.100 -0.115 0.000 0.821 161 P CB 1.499 33.091 31.700 -0.181 0.000 1.013 162 I N 1.720 122.284 120.570 -0.010 0.000 2.634 162 I HA 0.131 4.303 4.170 0.003 0.000 0.284 162 I C 0.524 176.567 176.117 -0.123 0.000 1.124 162 I CA -0.363 60.882 61.300 -0.090 0.000 1.417 162 I CB 0.822 38.707 38.000 -0.192 0.000 1.396 162 I HN 0.047 nan 8.210 nan 0.000 0.571 163 V N 4.940 124.752 119.914 -0.171 0.000 2.667 163 V HA 0.203 4.324 4.120 0.003 0.000 0.308 163 V C -0.206 175.766 176.094 -0.204 0.000 1.048 163 V CA -0.914 61.249 62.300 -0.227 0.000 0.928 163 V CB 1.785 33.348 31.823 -0.434 0.000 1.004 163 V HN 0.649 nan 8.190 nan 0.000 0.444 164 E N 1.917 122.015 120.200 -0.170 0.000 2.481 164 E HA 0.030 4.382 4.350 0.003 0.000 0.263 164 E C 1.097 177.628 176.600 -0.114 0.000 0.992 164 E CA 0.223 56.549 56.400 -0.123 0.000 0.938 164 E CB 0.310 29.955 29.700 -0.091 0.000 0.933 164 E HN 0.526 nan 8.360 nan 0.000 0.453 165 R N 3.934 124.397 120.500 -0.063 0.000 2.096 165 R HA -0.153 4.188 4.340 0.003 0.000 0.240 165 R C -0.840 175.460 176.300 -0.000 0.000 1.139 165 R CA 1.700 57.793 56.100 -0.012 0.000 0.952 165 R CB -0.956 29.356 30.300 0.021 0.000 0.854 165 R HN 0.459 nan 8.270 nan 0.000 0.436 166 P HA -0.160 nan 4.420 nan 0.000 0.215 166 P C 1.285 178.586 177.300 0.002 0.000 1.157 166 P CA 1.297 64.401 63.100 0.006 0.000 0.874 166 P CB 0.017 31.715 31.700 -0.003 0.000 0.790 167 V N -0.821 119.064 119.914 -0.048 0.000 2.407 167 V HA -0.276 3.845 4.120 0.003 0.000 0.248 167 V C 2.504 178.545 176.094 -0.088 0.000 1.055 167 V CA 1.910 64.163 62.300 -0.078 0.000 1.049 167 V CB -1.520 30.197 31.823 -0.178 0.000 0.662 167 V HN 0.220 nan 8.190 nan 0.000 0.455 168 c N -0.361 118.168 118.600 -0.118 0.000 2.429 168 c HA -0.151 4.420 4.570 0.003 0.000 0.277 168 c C 2.773 177.016 174.090 0.255 0.000 1.262 168 c CA 1.262 57.589 56.329 -0.003 0.000 1.733 168 c CB -0.872 41.614 42.510 -0.041 0.000 2.010 168 c HN 0.584 nan 8.230 nan 0.000 0.483 169 K N 0.784 121.291 120.400 0.178 0.000 2.057 169 K HA -0.151 4.170 4.320 0.003 0.000 0.207 169 K C 0.996 177.685 176.600 0.147 0.000 1.049 169 K CA 1.588 57.978 56.287 0.172 0.000 0.931 169 K CB -0.181 32.385 32.500 0.111 0.000 0.714 169 K HN 0.425 nan 8.250 nan 0.000 0.440 170 D N -0.096 120.377 120.400 0.121 0.000 2.336 170 D HA -0.037 4.605 4.640 0.003 0.000 0.229 170 D C 1.021 177.409 176.300 0.146 0.000 1.061 170 D CA 0.539 54.605 54.000 0.111 0.000 0.875 170 D CB 0.525 41.375 40.800 0.083 0.000 0.904 170 D HN 0.273 nan 8.370 nan 0.000 0.525 171 S N -0.983 114.842 115.700 0.209 0.000 2.539 171 S HA 0.101 4.573 4.470 0.003 0.000 0.221 171 S C 0.858 175.595 174.600 0.229 0.000 0.987 171 S CA -0.271 58.080 58.200 0.251 0.000 0.929 171 S CB 0.286 63.731 63.200 0.408 0.000 0.832 171 S HN 0.163 nan 8.310 nan 0.000 0.492 172 T N -1.395 113.281 114.554 0.204 0.000 2.792 172 T HA 0.528 4.880 4.350 0.003 0.000 0.303 172 T C -0.118 174.641 174.700 0.098 0.000 1.310 172 T CA -1.028 61.172 62.100 0.167 0.000 1.007 172 T CB 1.617 70.625 68.868 0.233 0.000 1.335 172 T HN -0.029 nan 8.240 nan 0.000 0.504 173 R N -0.283 120.247 120.500 0.051 0.000 2.312 173 R HA 0.267 4.609 4.340 0.003 0.000 0.205 173 R C 0.216 176.493 176.300 -0.039 0.000 0.904 173 R CA -0.265 55.840 56.100 0.008 0.000 1.052 173 R CB 0.154 30.451 30.300 -0.005 0.000 1.014 173 R HN 0.531 nan 8.270 nan 0.000 0.503 174 I N 2.127 122.658 120.570 -0.064 0.000 2.496 174 I HA 0.047 4.218 4.170 0.003 0.000 0.285 174 I C 0.866 176.910 176.117 -0.121 0.000 1.080 174 I CA -0.170 61.017 61.300 -0.188 0.000 1.404 174 I CB 0.590 38.324 38.000 -0.443 0.000 1.403 174 I HN -0.079 nan 8.210 nan 0.000 0.539 175 R N 7.345 127.764 120.500 -0.136 0.000 2.343 175 R HA 0.239 4.580 4.340 0.003 0.000 0.326 175 R C -0.049 176.219 176.300 -0.053 0.000 1.055 175 R CA -0.251 55.804 56.100 -0.075 0.000 0.961 175 R CB 0.099 30.349 30.300 -0.085 0.000 0.978 175 R HN 0.655 nan 8.270 nan 0.000 0.443 176 I N 1.396 121.982 120.570 0.028 0.000 2.612 176 I HA 0.461 4.633 4.170 0.003 0.000 0.295 176 I C 0.091 176.262 176.117 0.090 0.000 1.011 176 I CA -0.575 60.785 61.300 0.101 0.000 1.326 176 I CB 1.832 39.963 38.000 0.219 0.000 1.427 176 I HN 0.582 nan 8.210 nan 0.000 0.537 177 T N -0.186 114.436 114.554 0.113 0.000 2.883 177 T HA 0.354 4.705 4.350 0.003 0.000 0.284 177 T C 0.417 175.182 174.700 0.108 0.000 1.041 177 T CA -0.529 61.618 62.100 0.077 0.000 1.007 177 T CB 1.515 70.406 68.868 0.039 0.000 1.220 177 T HN 0.618 nan 8.240 nan 0.000 0.552 178 D N 0.105 120.544 120.400 0.065 0.000 2.312 178 D HA 0.010 4.651 4.640 0.003 0.000 0.211 178 D C 1.089 177.427 176.300 0.063 0.000 0.964 178 D CA 0.839 54.874 54.000 0.058 0.000 0.877 178 D CB -0.375 40.428 40.800 0.004 0.000 0.924 178 D HN 0.621 nan 8.370 nan 0.000 0.515 179 N N -0.175 118.567 118.700 0.070 0.000 2.362 179 N HA 0.091 4.833 4.740 0.003 0.000 0.204 179 N C 0.219 175.859 175.510 0.217 0.000 1.166 179 N CA 0.075 53.181 53.050 0.094 0.000 0.831 179 N CB 0.077 38.577 38.487 0.021 0.000 1.008 179 N HN 0.273 nan 8.380 nan 0.000 0.472 180 M N -1.160 118.603 119.600 0.272 0.000 2.622 180 M HA 0.597 5.079 4.480 0.003 0.000 0.276 180 M C -1.732 174.773 176.300 0.341 0.000 1.265 180 M CA -1.217 54.243 55.300 0.267 0.000 0.850 180 M CB 1.871 34.651 32.600 0.300 0.000 1.720 180 M HN -0.115 nan 8.290 nan 0.000 0.465 181 F N -0.042 119.995 119.950 0.144 0.000 2.662 181 F HA 0.903 5.432 4.527 0.003 0.000 0.312 181 F C -1.212 174.433 175.800 -0.259 0.000 1.113 181 F CA -1.250 56.729 58.000 -0.035 0.000 0.951 181 F CB 0.848 39.783 39.000 -0.109 0.000 1.344 181 F HN 1.105 nan 8.300 nan 0.000 0.462 182 c N 1.623 120.080 118.600 -0.238 0.000 2.667 182 c HA 1.033 5.605 4.570 0.003 0.000 0.323 182 c C -0.535 173.447 174.090 -0.180 0.000 1.214 182 c CA -0.045 55.923 56.329 -0.601 0.000 1.721 182 c CB 0.767 42.433 42.510 -1.406 0.000 2.275 182 c HN 1.616 nan 8.230 nan 0.000 0.491 183 A N 1.458 124.245 122.820 -0.055 0.000 2.520 183 A HA 0.730 5.052 4.320 0.003 0.000 0.298 183 A C -1.488 176.187 177.584 0.151 0.000 1.051 183 A CA -0.481 51.578 52.037 0.037 0.000 0.690 183 A CB 0.651 19.678 19.000 0.045 0.000 1.281 183 A HN 0.916 nan 8.150 nan 0.000 0.402 184 Y N 1.320 121.728 120.300 0.180 0.000 2.304 184 Y HA 0.229 4.780 4.550 0.003 0.000 0.327 184 Y C 1.545 177.557 175.900 0.188 0.000 1.209 184 Y CA 0.150 58.343 58.100 0.154 0.000 1.299 184 Y CB 1.250 39.761 38.460 0.085 0.000 1.249 184 Y HN 0.743 nan 8.280 nan 0.000 0.519 185 K N 1.612 122.227 120.400 0.359 0.000 2.432 185 K HA -0.014 4.308 4.320 0.003 0.000 0.196 185 K C 0.080 176.783 176.600 0.171 0.000 1.038 185 K CA 0.236 56.699 56.287 0.294 0.000 0.986 185 K CB -0.028 32.617 32.500 0.243 0.000 0.782 185 K HN 0.618 nan 8.250 nan 0.000 0.485 186 K N 1.445 121.659 120.400 -0.311 0.000 2.309 186 K HA -0.268 4.054 4.320 0.003 0.000 0.278 186 K C 0.135 176.483 176.600 -0.421 0.000 1.430 186 K CA 1.264 57.251 56.287 -0.499 0.000 1.240 186 K CB -0.158 31.756 32.500 -0.977 0.000 0.662 186 K HN 0.391 nan 8.250 nan 0.000 0.388 187 R N -0.570 119.813 120.500 -0.195 0.000 2.906 187 R HA 0.815 5.157 4.340 0.003 0.000 0.258 187 R C -0.361 176.059 176.300 0.201 0.000 1.156 187 R CA -0.701 55.449 56.100 0.082 0.000 0.996 187 R CB 1.883 32.208 30.300 0.041 0.000 1.259 187 R HN 0.881 nan 8.270 nan 0.000 0.462 188 G N 0.170 109.088 108.800 0.197 0.000 2.312 188 G HA2 0.320 4.282 3.960 0.003 0.000 0.347 188 G HA3 0.320 4.282 3.960 0.003 0.000 0.347 188 G C -2.147 172.846 174.900 0.156 0.000 1.564 188 G CA -0.196 45.008 45.100 0.173 0.000 0.981 188 G HN 0.771 nan 8.290 nan 0.000 0.678 189 D N -0.897 119.579 120.400 0.125 0.000 2.742 189 D HA 0.720 5.362 4.640 0.003 0.000 0.262 189 D C 0.225 176.597 176.300 0.119 0.000 1.240 189 D CA 0.642 54.716 54.000 0.123 0.000 0.752 189 D CB 1.445 42.294 40.800 0.081 0.000 1.290 189 D HN 1.221 nan 8.370 nan 0.000 0.420 190 A N 0.081 122.980 122.820 0.133 0.000 2.246 190 A HA 0.768 5.090 4.320 0.003 0.000 0.291 190 A C 0.004 177.635 177.584 0.078 0.000 1.103 190 A CA -0.123 51.985 52.037 0.118 0.000 0.844 190 A CB 0.757 19.838 19.000 0.135 0.000 1.136 190 A HN 0.710 nan 8.150 nan 0.000 0.500 191 c N -1.230 117.418 118.600 0.080 0.000 3.316 191 c HA 0.545 5.117 4.570 0.003 0.000 0.360 191 c C -0.129 174.013 174.090 0.088 0.000 1.560 191 c CA -0.498 55.875 56.329 0.073 0.000 1.229 191 c CB 0.811 43.363 42.510 0.069 0.000 1.823 191 c HN 1.062 nan 8.230 nan 0.000 0.440 192 E N 0.262 120.513 120.200 0.084 0.000 2.608 192 E HA 0.339 4.690 4.350 0.003 0.000 0.259 192 E C 1.070 177.736 176.600 0.110 0.000 0.951 192 E CA 1.632 58.090 56.400 0.096 0.000 0.945 192 E CB 0.057 29.804 29.700 0.078 0.000 0.916 192 E HN 1.497 nan 8.360 nan 0.000 0.477 193 G N 4.459 113.338 108.800 0.131 0.000 2.258 193 G HA2 -0.244 3.718 3.960 0.003 0.000 0.233 193 G HA3 -0.244 3.718 3.960 0.003 0.000 0.233 193 G C 0.652 175.656 174.900 0.172 0.000 1.006 193 G CA 0.277 45.464 45.100 0.146 0.000 0.620 193 G HN 0.669 nan 8.290 nan 0.000 0.511 194 D N 1.244 121.738 120.400 0.156 0.000 2.348 194 D HA 0.202 4.843 4.640 0.003 0.000 0.211 194 D C 1.348 177.749 176.300 0.168 0.000 0.998 194 D CA 0.748 54.840 54.000 0.154 0.000 0.873 194 D CB 0.060 40.937 40.800 0.128 0.000 0.925 194 D HN 0.378 nan 8.370 nan 0.000 0.524 195 S N -0.238 115.573 115.700 0.185 0.000 2.599 195 S HA 0.211 4.683 4.470 0.003 0.000 0.303 195 S C 1.613 176.293 174.600 0.133 0.000 1.267 195 S CA 0.910 59.237 58.200 0.213 0.000 1.055 195 S CB 0.623 64.014 63.200 0.319 0.000 0.790 195 S HN 0.498 nan 8.310 nan 0.000 0.500 196 G N 2.303 111.176 108.800 0.121 0.000 2.234 196 G HA2 -0.206 3.756 3.960 0.003 0.000 0.260 196 G HA3 -0.206 3.756 3.960 0.003 0.000 0.260 196 G C 0.450 175.449 174.900 0.166 0.000 0.987 196 G CA 0.008 45.172 45.100 0.106 0.000 0.625 196 G HN 1.191 nan 8.290 nan 0.000 0.532 197 G N 1.093 110.004 108.800 0.185 0.000 2.614 197 G HA2 0.500 4.462 3.960 0.003 0.000 0.239 197 G HA3 0.500 4.462 3.960 0.003 0.000 0.239 197 G C -1.729 173.313 174.900 0.236 0.000 1.240 197 G CA 0.035 45.252 45.100 0.194 0.000 0.842 197 G HN 0.389 nan 8.290 nan 0.000 0.584 198 P HA 0.253 nan 4.420 nan 0.000 0.285 198 P C -1.313 176.136 177.300 0.248 0.000 1.259 198 P CA -0.437 62.805 63.100 0.236 0.000 0.794 198 P CB 1.320 33.146 31.700 0.210 0.000 0.940 199 F N 5.346 125.366 119.950 0.117 0.000 2.361 199 F HA 0.384 4.912 4.527 0.002 0.000 0.364 199 F C -0.386 175.459 175.800 0.075 0.000 1.117 199 F CA -0.529 57.493 58.000 0.037 0.000 1.071 199 F CB 0.824 39.751 39.000 -0.121 0.000 1.188 199 F HN 0.179 nan 8.300 nan 0.000 0.464 200 V N 4.080 123.907 119.914 -0.145 0.000 3.019 200 V HA 0.711 4.833 4.120 0.003 0.000 0.317 200 V C -0.681 175.446 176.094 0.055 0.000 1.094 200 V CA -1.014 61.316 62.300 0.050 0.000 1.000 200 V CB 2.129 34.029 31.823 0.128 0.000 1.060 200 V HN 0.818 nan 8.190 nan 0.000 0.443 201 M N 2.046 121.755 119.600 0.181 0.000 2.501 201 M HA 0.531 5.013 4.480 0.003 0.000 0.293 201 M C -0.953 175.310 176.300 -0.061 0.000 1.192 201 M CA -0.547 54.795 55.300 0.070 0.000 0.886 201 M CB 2.743 35.374 32.600 0.051 0.000 1.710 201 M HN 0.805 nan 8.290 nan 0.000 0.457 202 K N 1.271 121.392 120.400 -0.464 0.000 2.234 202 K HA 0.394 4.716 4.320 0.003 0.000 0.277 202 K C 0.163 176.537 176.600 -0.375 0.000 1.038 202 K CA -0.154 55.630 56.287 -0.838 0.000 0.888 202 K CB 1.589 33.176 32.500 -1.520 0.000 1.091 202 K HN 0.748 nan 8.250 nan 0.000 0.467 203 S N 3.717 119.314 115.700 -0.173 0.000 2.154 203 S HA -0.147 4.325 4.470 0.003 0.000 0.154 203 S C 0.769 175.291 174.600 -0.130 0.000 1.392 203 S CA 1.313 59.463 58.200 -0.084 0.000 2.418 203 S CB -0.262 62.977 63.200 0.065 0.000 0.325 203 S HN 1.026 nan 8.310 nan 0.000 0.348 204 N N 1.858 120.558 118.700 0.001 0.000 2.231 204 N HA -0.334 4.408 4.740 0.003 0.000 0.232 204 N C 0.252 175.762 175.510 0.000 0.000 1.357 204 N CA 1.801 54.861 53.050 0.017 0.000 0.795 204 N CB -2.324 36.197 38.487 0.057 0.000 1.266 204 N HN 0.730 nan 8.380 nan 0.000 0.616 205 N N -2.334 116.342 118.700 -0.040 0.000 2.909 205 N HA -0.216 4.526 4.740 0.003 0.000 0.242 205 N C -0.910 174.530 175.510 -0.116 0.000 0.975 205 N CA 1.130 54.126 53.050 -0.090 0.000 0.921 205 N CB -0.548 37.911 38.487 -0.047 0.000 1.112 205 N HN 0.622 nan 8.380 nan 0.000 0.581 206 R N -0.521 119.938 120.500 -0.069 0.000 2.500 206 R HA 0.270 4.612 4.340 0.003 0.000 0.277 206 R C -0.413 175.751 176.300 -0.226 0.000 1.026 206 R CA -0.300 55.731 56.100 -0.115 0.000 1.058 206 R CB 0.544 30.733 30.300 -0.186 0.000 1.078 206 R HN 0.061 nan 8.270 nan 0.000 0.509 207 W N 1.702 122.858 121.300 -0.239 0.000 2.351 207 W HA 0.265 4.927 4.660 0.003 0.000 0.311 207 W C -0.500 175.691 176.519 -0.546 0.000 1.168 207 W CA 0.062 57.240 57.345 -0.278 0.000 1.200 207 W CB 0.547 29.820 29.460 -0.311 0.000 1.221 207 W HN 0.403 nan 8.180 nan 0.000 0.519 208 Y N 1.243 121.534 120.300 -0.016 0.000 2.429 208 Y HA 0.236 4.787 4.550 0.003 0.000 0.342 208 Y C 0.129 176.000 175.900 -0.048 0.000 1.004 208 Y CA -1.308 56.756 58.100 -0.060 0.000 1.075 208 Y CB 1.863 40.301 38.460 -0.035 0.000 1.214 208 Y HN 0.307 nan 8.280 nan 0.000 0.455 209 Q N 3.129 122.977 119.800 0.080 0.000 2.390 209 Q HA 0.234 4.576 4.340 0.003 0.000 0.249 209 Q C -0.154 175.971 176.000 0.208 0.000 0.996 209 Q CA -0.466 55.394 55.803 0.096 0.000 0.899 209 Q CB 0.665 29.419 28.738 0.026 0.000 1.216 209 Q HN 0.750 nan 8.270 nan 0.000 0.465 210 M N 1.992 121.757 119.600 0.275 0.000 2.466 210 M HA 0.301 4.783 4.480 0.003 0.000 0.265 210 M C 0.745 177.242 176.300 0.329 0.000 1.122 210 M CA 0.643 56.094 55.300 0.251 0.000 1.157 210 M CB 0.030 32.743 32.600 0.188 0.000 1.352 210 M HN 0.603 nan 8.290 nan 0.000 0.464 211 G N 0.068 109.113 108.800 0.408 0.000 2.766 211 G HA2 0.749 4.710 3.960 0.003 0.000 0.288 211 G HA3 0.749 4.710 3.960 0.003 0.000 0.288 211 G C -1.481 173.604 174.900 0.308 0.000 1.408 211 G CA -0.611 44.670 45.100 0.301 0.000 0.852 211 G HN 0.128 nan 8.290 nan 0.000 0.487 212 I N 0.223 120.954 120.570 0.268 0.000 2.582 212 I HA 0.274 4.446 4.170 0.003 0.000 0.292 212 I C -0.127 176.173 176.117 0.305 0.000 1.066 212 I CA -1.115 60.357 61.300 0.286 0.000 1.053 212 I CB 2.497 40.621 38.000 0.206 0.000 1.241 212 I HN 0.139 nan 8.210 nan 0.000 0.421 213 V N 4.811 124.910 119.914 0.309 0.000 2.434 213 V HA -0.045 4.077 4.120 0.003 0.000 0.281 213 V C 0.903 177.035 176.094 0.063 0.000 1.005 213 V CA 0.776 63.121 62.300 0.075 0.000 1.089 213 V CB 0.549 32.466 31.823 0.157 0.000 0.978 213 V HN 0.974 nan 8.190 nan 0.000 0.474 214 S N 5.636 121.277 115.700 -0.098 0.000 2.738 214 S HA 0.319 4.791 4.470 0.003 0.000 0.216 214 S C 0.122 174.821 174.600 0.164 0.000 0.968 214 S CA 0.028 58.322 58.200 0.156 0.000 0.879 214 S CB 0.451 63.763 63.200 0.186 0.000 0.837 214 S HN 0.860 nan 8.310 nan 0.000 0.622 215 W N -0.209 121.024 121.300 -0.112 0.000 2.988 215 W HA 0.670 5.331 4.660 0.002 0.000 0.355 215 W C -0.455 176.049 176.519 -0.026 0.000 1.233 215 W CA -0.591 56.688 57.345 -0.111 0.000 1.176 215 W CB 0.377 29.752 29.460 -0.142 0.000 1.477 215 W HN 0.528 nan 8.180 nan 0.000 0.582 216 G N 0.123 109.086 108.800 0.270 0.000 2.550 216 G HA2 0.503 4.465 3.960 0.003 0.000 0.293 216 G HA3 0.503 4.465 3.960 0.003 0.000 0.293 216 G C -1.979 173.085 174.900 0.274 0.000 1.402 216 G CA -0.830 44.362 45.100 0.153 0.000 0.784 216 G HN 0.511 nan 8.290 nan 0.000 0.482 220 c N 0.539 119.160 118.600 0.036 0.000 3.236 220 c HA 0.778 5.349 4.570 0.003 0.000 0.208 220 c C 0.129 174.234 174.090 0.026 0.000 1.879 220 c CA -0.506 55.845 56.329 0.035 0.000 1.262 220 c CB -1.226 41.310 42.510 0.044 0.000 2.186 220 c HN 0.613 nan 8.230 nan 0.000 0.552 221 R N 0.315 120.800 120.500 -0.025 0.000 3.513 221 R HA 0.139 4.481 4.340 0.003 0.000 0.243 221 R C -2.040 174.217 176.300 -0.071 0.000 1.033 221 R CA -0.606 55.477 56.100 -0.029 0.000 1.083 221 R CB 0.895 31.186 30.300 -0.015 0.000 1.246 221 R HN 0.280 nan 8.270 nan 0.000 0.526 222 D N 0.399 120.768 120.400 -0.051 0.000 2.443 222 D HA 0.311 4.953 4.640 0.003 0.000 0.239 222 D C 1.334 177.578 176.300 -0.093 0.000 1.136 222 D CA 1.804 55.764 54.000 -0.067 0.000 0.879 222 D CB 0.648 41.434 40.800 -0.023 0.000 1.195 222 D HN 0.751 nan 8.370 nan 0.000 0.443 223 G N 0.770 109.478 108.800 -0.153 0.000 2.179 223 G HA2 -0.267 3.695 3.960 0.003 0.000 0.260 223 G HA3 -0.267 3.695 3.960 0.003 0.000 0.260 223 G C 0.220 174.986 174.900 -0.223 0.000 0.977 223 G CA 0.120 45.150 45.100 -0.116 0.000 0.641 223 G HN 0.388 nan 8.290 nan 0.000 0.533 224 K N -0.463 119.702 120.400 -0.391 0.000 2.208 224 K HA 0.755 5.077 4.320 0.003 0.000 0.247 224 K C -0.909 175.308 176.600 -0.638 0.000 0.953 224 K CA -0.630 55.479 56.287 -0.296 0.000 0.837 224 K CB 1.653 34.104 32.500 -0.083 0.000 1.131 224 K HN 0.216 nan 8.250 nan 0.000 0.431 225 Y N -1.448 118.870 120.300 0.029 0.000 2.524 225 Y HA 0.414 4.966 4.550 0.004 0.000 0.347 225 Y C 0.777 176.575 175.900 -0.171 0.000 1.005 225 Y CA -1.154 56.893 58.100 -0.088 0.000 1.025 225 Y CB 1.936 40.272 38.460 -0.208 0.000 1.275 225 Y HN 0.686 nan 8.280 nan 0.000 0.460 226 G N 1.322 110.094 108.800 -0.046 0.000 2.432 226 G HA2 0.451 4.413 3.960 0.003 0.000 0.257 226 G HA3 0.451 4.413 3.960 0.003 0.000 0.257 226 G C -1.405 173.166 174.900 -0.549 0.000 1.238 226 G CA -0.107 44.859 45.100 -0.223 0.000 0.838 226 G HN 0.332 nan 8.290 nan 0.000 0.547 227 F N 0.349 119.759 119.950 -0.900 0.000 2.450 227 F HA 0.589 5.118 4.527 0.002 0.000 0.332 227 F C -0.373 174.793 175.800 -1.057 0.000 1.093 227 F CA -0.397 57.031 58.000 -0.954 0.000 1.003 227 F CB 2.071 40.162 39.000 -1.515 0.000 1.151 227 F HN 0.340 nan 8.300 nan 0.000 0.474 228 Y N -0.323 119.620 120.300 -0.594 0.000 2.499 228 Y HA 0.423 4.975 4.550 0.003 0.000 0.347 228 Y C 0.090 175.694 175.900 -0.492 0.000 0.987 228 Y CA -1.422 56.311 58.100 -0.611 0.000 1.044 228 Y CB 1.595 39.427 38.460 -1.047 0.000 1.245 228 Y HN 0.386 nan 8.280 nan 0.000 0.461 229 T N 2.259 116.786 114.554 -0.045 0.000 2.870 229 T HA -0.023 4.329 4.350 0.003 0.000 0.300 229 T C -0.218 174.560 174.700 0.130 0.000 0.989 229 T CA -0.147 62.000 62.100 0.079 0.000 1.139 229 T CB -0.144 68.808 68.868 0.140 0.000 0.920 229 T HN 0.465 nan 8.240 nan 0.000 0.537 230 H N 4.620 123.777 119.070 0.146 0.000 3.205 230 H HA 0.150 4.707 4.556 0.003 0.000 0.262 230 H C 1.065 176.542 175.328 0.248 0.000 1.333 230 H CA -0.582 55.653 56.048 0.311 0.000 1.499 230 H CB -0.218 29.729 29.762 0.309 0.000 1.609 230 H HN 0.397 nan 8.280 nan 0.000 0.498 231 V N 5.839 125.999 119.914 0.409 0.000 2.282 231 V HA -0.323 3.798 4.120 0.003 0.000 0.249 231 V C 2.228 178.550 176.094 0.381 0.000 1.057 231 V CA 2.127 64.637 62.300 0.350 0.000 1.032 231 V CB -0.940 31.056 31.823 0.288 0.000 0.645 231 V HN 0.607 nan 8.190 nan 0.000 0.447 232 F N 1.143 121.319 119.950 0.377 0.000 2.171 232 F HA -0.140 4.389 4.527 0.003 0.000 0.300 232 F C 2.567 178.491 175.800 0.207 0.000 1.090 232 F CA 1.546 59.713 58.000 0.278 0.000 1.293 232 F CB -0.336 38.828 39.000 0.272 0.000 1.013 232 F HN -0.045 nan 8.300 nan 0.000 0.486 233 R N 0.447 120.974 120.500 0.045 0.000 2.200 233 R HA -0.083 4.259 4.340 0.003 0.000 0.234 233 R C 1.622 177.837 176.300 -0.142 0.000 1.127 233 R CA 1.201 57.164 56.100 -0.229 0.000 0.989 233 R CB -0.763 29.351 30.300 -0.311 0.000 0.869 233 R HN 0.393 nan 8.270 nan 0.000 0.459 234 L N 0.036 121.257 121.223 -0.003 0.000 2.857 234 L HA 0.172 4.514 4.340 0.003 0.000 0.249 234 L C 1.752 178.708 176.870 0.144 0.000 1.172 234 L CA -0.239 54.670 54.840 0.115 0.000 0.980 234 L CB 0.214 42.389 42.059 0.194 0.000 1.299 234 L HN -0.145 nan 8.230 nan 0.000 0.535 235 K N 1.477 121.849 120.400 -0.046 0.000 2.063 235 K HA -0.153 4.169 4.320 0.003 0.000 0.208 235 K C 1.875 178.452 176.600 -0.038 0.000 1.048 235 K CA 1.643 57.900 56.287 -0.050 0.000 0.928 235 K CB 0.081 32.468 32.500 -0.188 0.000 0.713 235 K HN 0.152 nan 8.250 nan 0.000 0.442 236 K N -1.195 119.170 120.400 -0.057 0.000 2.097 236 K HA -0.173 4.148 4.320 0.003 0.000 0.206 236 K C 1.994 178.614 176.600 0.033 0.000 1.049 236 K CA 1.531 57.804 56.287 -0.024 0.000 0.933 236 K CB -0.357 32.129 32.500 -0.024 0.000 0.717 236 K HN 0.329 nan 8.250 nan 0.000 0.442 237 W N 1.852 123.121 121.300 -0.051 0.000 2.418 237 W HA -0.049 4.613 4.660 0.003 0.000 0.292 237 W C 1.473 177.943 176.519 -0.083 0.000 1.213 237 W CA 0.883 58.197 57.345 -0.050 0.000 1.283 237 W CB -0.118 29.350 29.460 0.013 0.000 1.119 237 W HN -0.113 nan 8.180 nan 0.000 0.542 238 I N 0.545 121.042 120.570 -0.121 0.000 2.226 238 I HA -0.323 3.848 4.170 0.003 0.000 0.245 238 I C 2.485 178.327 176.117 -0.458 0.000 1.100 238 I CA 1.749 62.823 61.300 -0.377 0.000 1.374 238 I CB -0.647 37.297 38.000 -0.093 0.000 1.057 238 I HN 0.045 nan 8.210 nan 0.000 0.413 239 Q N 1.333 120.964 119.800 -0.283 0.000 2.046 239 Q HA -0.233 4.109 4.340 0.003 0.000 0.200 239 Q C 2.117 177.924 176.000 -0.321 0.000 0.975 239 Q CA 1.771 57.415 55.803 -0.264 0.000 0.836 239 Q CB -0.168 28.481 28.738 -0.149 0.000 0.896 239 Q HN 0.273 nan 8.270 nan 0.000 0.428 240 K N -0.831 119.384 120.400 -0.309 0.000 2.020 240 K HA -0.164 4.158 4.320 0.003 0.000 0.212 240 K C 1.845 178.190 176.600 -0.424 0.000 1.050 240 K CA 1.775 57.878 56.287 -0.307 0.000 0.929 240 K CB -0.257 32.103 32.500 -0.233 0.000 0.714 240 K HN 0.148 nan 8.250 nan 0.000 0.443 241 V N 1.564 121.113 119.914 -0.608 0.000 2.332 241 V HA -0.264 3.858 4.120 0.003 0.000 0.248 241 V C 2.272 178.010 176.094 -0.593 0.000 1.055 241 V CA 1.859 63.785 62.300 -0.622 0.000 1.038 241 V CB -0.351 30.857 31.823 -1.026 0.000 0.651 241 V HN 0.357 nan 8.190 nan 0.000 0.450 242 I N -0.213 119.915 120.570 -0.738 0.000 2.353 242 I HA -0.147 4.025 4.170 0.003 0.000 0.248 242 I C 2.044 177.969 176.117 -0.320 0.000 1.119 242 I CA 1.234 62.090 61.300 -0.739 0.000 1.417 242 I CB -0.375 37.117 38.000 -0.846 0.000 1.078 242 I HN 0.316 nan 8.210 nan 0.000 0.421 243 D N 0.421 120.646 120.400 -0.290 0.000 2.234 243 D HA -0.158 4.484 4.640 0.003 0.000 0.205 243 D C 2.038 178.222 176.300 -0.193 0.000 0.962 243 D CA 0.926 54.812 54.000 -0.189 0.000 0.855 243 D CB 0.039 40.736 40.800 -0.171 0.000 0.951 243 D HN 0.569 nan 8.370 nan 0.000 0.500 244 Q N -1.133 118.477 119.800 -0.317 0.000 2.352 244 Q HA 0.093 4.435 4.340 0.003 0.000 0.212 244 Q C -0.062 175.633 176.000 -0.508 0.000 0.888 244 Q CA 0.183 55.717 55.803 -0.448 0.000 0.934 244 Q CB 0.338 28.684 28.738 -0.654 0.000 1.093 244 Q HN -0.036 nan 8.270 nan 0.000 0.523 245 F N 0.000 119.934 119.950 -0.026 0.000 2.286 245 F HA 0.000 4.529 4.527 0.003 0.000 0.279 245 F CA 0.000 58.058 58.000 0.096 0.000 1.383 245 F CB 0.000 39.051 39.000 0.085 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574