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 1csb_1_E DATA FIRST_RESID 50 DATA SEQUENCE VSVEVSAEDL LTccGSMcGD GCNGGYPAEA WNFWTRKGLV SGGLYESHVG DATA SEQUENCE cRPYSIPPcE HHVNGSRPPc TGEGDTPKcS KIcEPGYSPT YKQDKHYGYN DATA SEQUENCE SYSVSNSEKD IMAEIYKNGP VEGAFSVYSD FLLYKSGVYQ HVTGEMMGGH DATA SEQUENCE AIRILGWGVE NGTPYWLVAN SWNTDWGDNG FFKILRGQDH CGIESEVVAG DATA SEQUENCE IPRTD 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 50 V HA 0.000 nan 4.120 nan 0.000 0.244 50 V C 0.000 176.101 176.094 0.011 0.000 1.182 50 V CA 0.000 62.309 62.300 0.016 0.000 1.235 50 V CB 0.000 31.836 31.823 0.022 0.000 1.184 51 S N 1.614 117.315 115.700 0.001 0.000 2.607 51 S HA 0.847 5.316 4.470 -0.002 0.000 0.303 51 S C -0.547 174.032 174.600 -0.034 0.000 1.086 51 S CA -0.943 57.248 58.200 -0.015 0.000 0.995 51 S CB 2.008 65.196 63.200 -0.021 0.000 1.084 51 S HN 0.784 nan 8.310 nan 0.000 0.507 52 V N 1.798 121.667 119.914 -0.074 0.000 2.479 52 V HA 0.180 4.299 4.120 -0.002 0.000 0.281 52 V C 0.680 176.693 176.094 -0.135 0.000 1.031 52 V CA -0.025 62.200 62.300 -0.126 0.000 1.038 52 V CB 0.271 31.910 31.823 -0.306 0.000 0.981 52 V HN 0.987 nan 8.190 nan 0.000 0.478 53 E N 4.855 124.995 120.200 -0.099 0.000 1.996 53 E HA 0.286 4.635 4.350 -0.002 0.000 0.280 53 E C -0.641 175.883 176.600 -0.127 0.000 1.092 53 E CA -0.536 55.804 56.400 -0.101 0.000 0.862 53 E CB 1.038 30.699 29.700 -0.065 0.000 1.066 53 E HN 0.560 nan 8.360 nan 0.000 0.396 54 V N 4.087 123.899 119.914 -0.169 0.000 2.585 54 V HA -0.049 4.070 4.120 -0.002 0.000 0.296 54 V C 0.636 176.648 176.094 -0.137 0.000 1.035 54 V CA -0.014 62.180 62.300 -0.176 0.000 1.084 54 V CB 1.266 32.933 31.823 -0.259 0.000 0.953 54 V HN 0.669 nan 8.190 nan 0.000 0.483 55 S N 4.329 119.971 115.700 -0.098 0.000 2.498 55 S HA 0.274 4.743 4.470 -0.002 0.000 0.281 55 S C 1.242 175.808 174.600 -0.055 0.000 1.265 55 S CA -0.078 58.086 58.200 -0.061 0.000 1.071 55 S CB 0.868 64.044 63.200 -0.040 0.000 0.894 55 S HN 0.956 nan 8.310 nan 0.000 0.491 56 A N 4.629 127.434 122.820 -0.024 0.000 1.929 56 A HA 0.024 4.343 4.320 -0.002 0.000 0.216 56 A C 1.952 179.578 177.584 0.070 0.000 1.176 56 A CA 1.508 53.537 52.037 -0.013 0.000 0.628 56 A CB -0.857 18.119 19.000 -0.040 0.000 0.816 56 A HN 0.878 nan 8.150 nan 0.000 0.444 57 E N 0.596 120.883 120.200 0.144 0.000 2.049 57 E HA -0.260 4.089 4.350 -0.002 0.000 0.198 57 E C 1.639 178.245 176.600 0.009 0.000 1.007 57 E CA 1.823 58.265 56.400 0.069 0.000 0.809 57 E CB -0.349 29.367 29.700 0.027 0.000 0.749 57 E HN 0.515 nan 8.360 nan 0.000 0.450 58 D N -0.786 119.628 120.400 0.023 0.000 2.126 58 D HA -0.195 4.444 4.640 -0.002 0.000 0.190 58 D C 1.902 178.173 176.300 -0.048 0.000 1.001 58 D CA 1.446 55.476 54.000 0.050 0.000 0.841 58 D CB -0.398 40.445 40.800 0.071 0.000 0.949 58 D HN 0.263 nan 8.370 nan 0.000 0.446 59 L N 0.179 121.335 121.223 -0.112 0.000 1.994 59 L HA -0.072 4.267 4.340 -0.002 0.000 0.208 59 L C 2.294 178.996 176.870 -0.281 0.000 1.071 59 L CA 1.559 56.230 54.840 -0.281 0.000 0.745 59 L CB -1.262 40.672 42.059 -0.208 0.000 0.892 59 L HN 0.229 nan 8.230 nan 0.000 0.431 60 L N -0.443 120.694 121.223 -0.145 0.000 2.013 60 L HA -0.225 4.114 4.340 -0.002 0.000 0.212 60 L C 2.565 179.362 176.870 -0.121 0.000 1.073 60 L CA 2.800 57.577 54.840 -0.106 0.000 0.753 60 L CB -1.222 40.827 42.059 -0.017 0.000 0.890 60 L HN 0.679 nan 8.230 nan 0.000 0.432 61 T N -4.695 109.796 114.554 -0.105 0.000 3.009 61 T HA -0.086 4.263 4.350 -0.002 0.000 0.258 61 T C 1.772 176.419 174.700 -0.088 0.000 1.063 61 T CA 1.004 63.052 62.100 -0.086 0.000 1.139 61 T CB -1.067 67.763 68.868 -0.063 0.000 0.890 61 T HN 0.444 nan 8.240 nan 0.000 0.471 62 c N 0.381 118.909 118.600 -0.120 0.000 2.674 62 c HA 0.366 4.935 4.570 -0.002 0.000 0.276 62 c C 3.029 177.015 174.090 -0.174 0.000 1.300 62 c CA -0.577 55.713 56.329 -0.066 0.000 1.732 62 c CB -1.468 41.117 42.510 0.125 0.000 2.076 62 c HN 0.779 nan 8.230 nan 0.000 0.548 63 c N 1.249 119.493 118.600 -0.593 0.000 2.413 63 c HA 0.311 4.880 4.570 -0.002 0.000 0.276 63 c C 1.852 175.891 174.090 -0.085 0.000 1.248 63 c CA 1.766 57.727 56.329 -0.613 0.000 1.742 63 c CB -1.628 40.452 42.510 -0.716 0.000 2.017 63 c HN 0.826 nan 8.230 nan 0.000 0.481 64 G N -0.259 108.489 108.800 -0.087 0.000 2.645 64 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.239 64 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.239 64 G C 0.941 175.848 174.900 0.013 0.000 1.331 64 G CA 0.830 45.923 45.100 -0.012 0.000 0.890 64 G HN 1.463 nan 8.290 nan 0.000 0.572 65 S N -0.668 115.055 115.700 0.038 0.000 2.409 65 S HA -0.367 4.102 4.470 -0.002 0.000 0.237 65 S C 2.416 177.085 174.600 0.115 0.000 1.060 65 S CA 2.811 61.049 58.200 0.063 0.000 1.052 65 S CB -0.439 62.799 63.200 0.063 0.000 0.871 65 S HN 1.284 nan 8.310 nan 0.000 0.465 66 M N 0.555 120.230 119.600 0.125 0.000 2.106 66 M HA -0.152 4.327 4.480 -0.002 0.000 0.259 66 M C 1.609 178.046 176.300 0.228 0.000 1.068 66 M CA 2.097 57.499 55.300 0.169 0.000 1.100 66 M CB -0.531 32.184 32.600 0.190 0.000 1.351 66 M HN 0.548 nan 8.290 nan 0.000 0.404 67 c N 0.515 119.205 118.600 0.150 0.000 2.696 67 c HA 0.456 5.025 4.570 -0.002 0.000 0.264 67 c C 1.428 175.490 174.090 -0.046 0.000 1.288 67 c CA 0.187 56.591 56.329 0.124 0.000 1.717 67 c CB -1.014 41.491 42.510 -0.008 0.000 1.893 67 c HN 0.908 nan 8.230 nan 0.000 0.577 68 G N 0.407 109.178 108.800 -0.048 0.000 2.178 68 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.147 68 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.147 68 G C -0.764 174.059 174.900 -0.129 0.000 1.245 68 G CA 0.349 45.303 45.100 -0.243 0.000 1.275 68 G HN 0.097 nan 8.290 nan 0.000 0.491 69 D N 1.362 121.664 120.400 -0.164 0.000 2.720 69 D HA 0.464 5.103 4.640 -0.002 0.000 0.285 69 D C 1.487 177.732 176.300 -0.092 0.000 1.359 69 D CA 1.433 55.373 54.000 -0.100 0.000 0.818 69 D CB -0.033 40.713 40.800 -0.090 0.000 1.108 69 D HN 1.506 nan 8.370 nan 0.000 0.474 70 G N 0.780 109.519 108.800 -0.101 0.000 2.634 70 G HA2 -0.422 3.537 3.960 -0.002 0.000 0.318 70 G HA3 -0.422 3.537 3.960 -0.002 0.000 0.318 70 G C 1.464 176.322 174.900 -0.070 0.000 1.207 70 G CA 0.495 45.544 45.100 -0.085 0.000 0.987 70 G HN 0.414 nan 8.290 nan 0.000 0.547 71 C N 1.193 120.463 119.300 -0.050 0.000 2.466 71 C HA 0.164 4.623 4.460 -0.002 0.000 0.283 71 C C 2.130 177.098 174.990 -0.037 0.000 1.472 71 C CA 1.199 60.199 59.018 -0.030 0.000 1.765 71 C CB -1.417 26.308 27.740 -0.024 0.000 1.724 71 C HN 0.669 nan 8.230 nan 0.000 0.560 72 N N 0.306 118.973 118.700 -0.055 0.000 2.251 72 N HA 0.325 5.064 4.740 -0.002 0.000 0.217 72 N C 0.376 175.838 175.510 -0.081 0.000 1.124 72 N CA 0.966 53.982 53.050 -0.057 0.000 0.843 72 N CB 0.022 38.476 38.487 -0.054 0.000 1.024 72 N HN 0.510 nan 8.380 nan 0.000 0.501 73 G N -2.107 106.636 108.800 -0.096 0.000 2.619 73 G HA2 0.367 4.326 3.960 -0.002 0.000 0.686 73 G HA3 0.367 4.326 3.960 -0.002 0.000 0.686 73 G C -0.240 174.519 174.900 -0.236 0.000 1.256 73 G CA -0.558 44.459 45.100 -0.139 0.000 0.826 73 G HN 0.608 nan 8.290 nan 0.000 0.619 74 G N -1.418 107.189 108.800 -0.321 0.000 2.490 74 G HA2 0.698 4.657 3.960 -0.002 0.000 0.308 74 G HA3 0.698 4.657 3.960 -0.002 0.000 0.308 74 G C -1.813 172.753 174.900 -0.558 0.000 1.286 74 G CA -0.393 44.374 45.100 -0.554 0.000 0.825 74 G HN 1.273 nan 8.290 nan 0.000 0.479 75 Y N 0.366 120.672 120.300 0.009 0.000 2.369 75 Y HA 0.454 5.003 4.550 -0.002 0.000 0.337 75 Y C -1.634 174.300 175.900 0.056 0.000 0.961 75 Y CA -2.383 55.733 58.100 0.027 0.000 1.186 75 Y CB 1.925 40.407 38.460 0.035 0.000 1.139 75 Y HN 0.238 nan 8.280 nan 0.000 0.494 76 P HA -0.274 nan 4.420 nan 0.000 0.216 76 P C 1.338 178.839 177.300 0.336 0.000 1.150 76 P CA 2.434 65.657 63.100 0.206 0.000 0.843 76 P CB 0.373 32.162 31.700 0.149 0.000 0.787 77 A N -0.305 122.663 122.820 0.246 0.000 1.930 77 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 77 A C 2.143 179.895 177.584 0.281 0.000 1.175 77 A CA 1.401 53.568 52.037 0.216 0.000 0.627 77 A CB -0.877 18.182 19.000 0.098 0.000 0.815 77 A HN 0.084 nan 8.150 nan 0.000 0.443 78 E N -0.031 120.328 120.200 0.265 0.000 2.152 78 E HA -0.054 4.295 4.350 -0.002 0.000 0.192 78 E C 2.286 179.058 176.600 0.287 0.000 0.983 78 E CA 1.000 57.556 56.400 0.260 0.000 0.818 78 E CB -0.484 29.375 29.700 0.264 0.000 0.758 78 E HN 0.576 nan 8.360 nan 0.000 0.467 79 A N 0.384 123.351 122.820 0.245 0.000 1.902 79 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 79 A C 1.882 179.590 177.584 0.207 0.000 1.181 79 A CA 1.200 53.322 52.037 0.143 0.000 0.623 79 A CB -1.014 17.985 19.000 -0.002 0.000 0.818 79 A HN 0.279 nan 8.150 nan 0.000 0.443 80 W N -0.203 121.207 121.300 0.184 0.000 2.467 80 W HA -0.033 4.626 4.660 -0.001 0.000 0.275 80 W C 2.147 178.858 176.519 0.320 0.000 1.239 80 W CA 1.022 58.534 57.345 0.277 0.000 1.266 80 W CB -0.262 29.294 29.460 0.159 0.000 1.112 80 W HN 0.446 nan 8.180 nan 0.000 0.576 81 N N -0.107 118.845 118.700 0.420 0.000 2.300 81 N HA -0.174 4.565 4.740 -0.002 0.000 0.179 81 N C 1.501 177.171 175.510 0.266 0.000 1.016 81 N CA 0.998 54.216 53.050 0.279 0.000 0.876 81 N CB -0.709 37.902 38.487 0.207 0.000 0.979 81 N HN 0.121 nan 8.380 nan 0.000 0.432 82 F N -0.448 119.610 119.950 0.180 0.000 2.216 82 F HA -0.071 4.455 4.527 -0.002 0.000 0.300 82 F C 1.946 177.858 175.800 0.187 0.000 1.085 82 F CA 1.192 59.281 58.000 0.148 0.000 1.326 82 F CB -0.348 38.720 39.000 0.112 0.000 1.027 82 F HN 0.182 nan 8.300 nan 0.000 0.497 83 W N 0.707 122.111 121.300 0.174 0.000 2.402 83 W HA -0.114 4.545 4.660 -0.002 0.000 0.286 83 W C 2.382 178.943 176.519 0.070 0.000 1.221 83 W CA 1.969 59.352 57.345 0.063 0.000 1.257 83 W CB -1.009 28.445 29.460 -0.010 0.000 1.120 83 W HN -0.016 nan 8.180 nan 0.000 0.551 84 T N 0.490 115.001 114.554 -0.072 0.000 3.014 84 T HA -0.066 4.284 4.350 -0.002 0.000 0.263 84 T C 2.006 176.660 174.700 -0.077 0.000 1.078 84 T CA 1.689 63.650 62.100 -0.232 0.000 1.135 84 T CB -0.093 68.684 68.868 -0.151 0.000 0.895 84 T HN 0.423 nan 8.240 nan 0.000 0.480 85 R N -0.539 119.927 120.500 -0.058 0.000 2.103 85 R HA 0.265 4.604 4.340 -0.002 0.000 0.212 85 R C 1.892 178.153 176.300 -0.064 0.000 1.107 85 R CA 0.296 56.352 56.100 -0.072 0.000 1.025 85 R CB -0.067 30.180 30.300 -0.087 0.000 0.929 85 R HN 0.059 nan 8.270 nan 0.000 0.456 86 K N 0.594 120.810 120.400 -0.306 0.000 2.360 86 K HA 0.248 4.567 4.320 -0.002 0.000 0.196 86 K C 0.569 176.997 176.600 -0.287 0.000 1.049 86 K CA 0.726 56.808 56.287 -0.341 0.000 1.049 86 K CB 1.005 32.937 32.500 -0.947 0.000 0.881 86 K HN 0.471 nan 8.250 nan 0.000 0.542 87 G N 1.730 110.341 108.800 -0.315 0.000 2.855 87 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.352 87 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.352 87 G C -1.245 173.588 174.900 -0.111 0.000 1.415 87 G CA -0.761 44.042 45.100 -0.496 0.000 0.871 87 G HN 0.034 nan 8.290 nan 0.000 0.543 88 L N -0.124 121.077 121.223 -0.037 0.000 2.431 88 L HA 0.717 5.056 4.340 -0.002 0.000 0.266 88 L C 0.944 177.796 176.870 -0.029 0.000 0.978 88 L CA -0.775 54.081 54.840 0.027 0.000 0.822 88 L CB 1.148 43.245 42.059 0.064 0.000 1.310 88 L HN 1.399 nan 8.230 nan 0.000 0.409 89 V N -0.004 119.847 119.914 -0.105 0.000 3.403 89 V HA 0.817 4.936 4.120 -0.002 0.000 0.305 89 V C 0.596 176.684 176.094 -0.012 0.000 1.060 89 V CA -0.548 61.697 62.300 -0.092 0.000 1.053 89 V CB 1.396 33.061 31.823 -0.264 0.000 1.198 89 V HN 0.935 nan 8.190 nan 0.000 0.447 90 S N -0.064 115.625 115.700 -0.020 0.000 2.617 90 S HA 0.799 5.268 4.470 -0.002 0.000 0.269 90 S C 0.176 174.679 174.600 -0.161 0.000 1.292 90 S CA 0.084 58.235 58.200 -0.082 0.000 1.010 90 S CB 0.804 63.964 63.200 -0.068 0.000 0.944 90 S HN 2.414 nan 8.310 nan 0.000 0.536 91 G N -0.166 108.555 108.800 -0.131 0.000 2.299 91 G HA2 0.525 4.484 3.960 -0.002 0.000 0.312 91 G HA3 0.525 4.484 3.960 -0.002 0.000 0.312 91 G C -0.322 174.542 174.900 -0.061 0.000 1.654 91 G CA -0.364 44.670 45.100 -0.110 0.000 0.912 91 G HN 1.009 nan 8.290 nan 0.000 0.667 92 G N 0.255 109.028 108.800 -0.045 0.000 2.641 92 G HA2 0.653 4.612 3.960 -0.002 0.000 0.239 92 G HA3 0.653 4.612 3.960 -0.002 0.000 0.239 92 G C -0.011 174.907 174.900 0.030 0.000 1.402 92 G CA -0.852 44.240 45.100 -0.014 0.000 1.046 92 G HN 0.631 nan 8.290 nan 0.000 0.565 93 L N -0.562 120.686 121.223 0.041 0.000 2.479 93 L HA 0.160 4.499 4.340 -0.002 0.000 0.270 93 L C 0.527 177.488 176.870 0.151 0.000 1.236 93 L CA -0.757 54.139 54.840 0.094 0.000 0.823 93 L CB -0.129 41.977 42.059 0.078 0.000 1.098 93 L HN 0.487 nan 8.230 nan 0.000 0.500 94 Y N 1.702 122.058 120.300 0.092 0.000 2.811 94 Y HA -0.120 4.429 4.550 -0.002 0.000 0.334 94 Y C 1.243 177.162 175.900 0.032 0.000 1.247 94 Y CA 0.688 58.835 58.100 0.078 0.000 1.526 94 Y CB -0.045 38.484 38.460 0.115 0.000 1.284 94 Y HN 0.787 nan 8.280 nan 0.000 0.586 95 E N 1.245 121.103 120.200 -0.570 0.000 3.065 95 E HA -0.326 4.023 4.350 -0.002 0.000 0.277 95 E C 1.239 177.786 176.600 -0.090 0.000 1.008 95 E CA 0.820 56.956 56.400 -0.441 0.000 0.864 95 E CB -1.223 28.183 29.700 -0.490 0.000 1.439 95 E HN 0.760 nan 8.360 nan 0.000 0.445 96 S N -0.935 114.729 115.700 -0.060 0.000 2.446 96 S HA -0.121 4.348 4.470 -0.002 0.000 0.225 96 S C 0.778 175.460 174.600 0.136 0.000 1.016 96 S CA 0.888 59.117 58.200 0.048 0.000 0.943 96 S CB -0.082 63.139 63.200 0.035 0.000 0.786 96 S HN 0.487 nan 8.310 nan 0.000 0.508 97 H N -0.553 118.495 119.070 -0.037 0.000 2.899 97 H HA -0.106 4.449 4.556 -0.002 0.000 0.282 97 H C -0.843 174.492 175.328 0.011 0.000 1.198 97 H CA 0.712 56.751 56.048 -0.014 0.000 1.140 97 H CB -2.095 27.663 29.762 -0.006 0.000 1.317 97 H HN 0.328 nan 8.280 nan 0.000 0.375 98 V N 0.331 120.272 119.914 0.045 0.000 2.398 98 V HA 0.595 4.714 4.120 -0.002 0.000 0.286 98 V C 1.024 177.074 176.094 -0.074 0.000 1.026 98 V CA 0.692 63.011 62.300 0.031 0.000 0.868 98 V CB 1.608 33.446 31.823 0.026 0.000 0.982 98 V HN 0.834 nan 8.190 nan 0.000 0.443 99 G N 3.360 112.067 108.800 -0.156 0.000 2.756 99 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.678 99 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.678 99 G C 0.750 175.079 174.900 -0.951 0.000 1.349 99 G CA -0.131 44.638 45.100 -0.551 0.000 0.847 99 G HN 1.062 nan 8.290 nan 0.000 0.548 100 c N 0.171 118.056 118.600 -1.192 0.000 2.436 100 c HA 0.193 4.763 4.570 -0.002 0.000 0.277 100 c C 1.566 175.518 174.090 -0.229 0.000 1.241 100 c CA 1.809 57.736 56.329 -0.670 0.000 1.721 100 c CB -0.996 41.339 42.510 -0.292 0.000 2.043 100 c HN 0.606 nan 8.230 nan 0.000 0.472 101 R N 0.464 120.862 120.500 -0.171 0.000 2.443 101 R HA 0.335 4.674 4.340 -0.002 0.000 0.287 101 R C -2.816 173.448 176.300 -0.059 0.000 1.425 101 R CA -1.404 54.655 56.100 -0.069 0.000 1.300 101 R CB 1.154 31.465 30.300 0.018 0.000 1.129 101 R HN 0.339 nan 8.270 nan 0.000 0.577 102 P HA -0.096 nan 4.420 nan 0.000 0.272 102 P C -0.828 176.499 177.300 0.046 0.000 1.223 102 P CA -0.230 62.852 63.100 -0.029 0.000 0.784 102 P CB 0.421 32.060 31.700 -0.103 0.000 0.923 103 Y N 1.750 122.046 120.300 -0.007 0.000 2.632 103 Y HA -0.020 4.529 4.550 -0.001 0.000 0.329 103 Y C 1.614 177.590 175.900 0.126 0.000 1.174 103 Y CA 0.788 58.911 58.100 0.038 0.000 1.469 103 Y CB 0.314 38.801 38.460 0.045 0.000 1.242 103 Y HN 0.362 nan 8.280 nan 0.000 0.540 104 S N 4.543 120.040 115.700 -0.340 0.000 2.528 104 S HA 0.186 4.655 4.470 -0.002 0.000 0.219 104 S C 0.390 174.935 174.600 -0.092 0.000 0.985 104 S CA -0.005 58.123 58.200 -0.121 0.000 0.914 104 S CB -0.263 62.839 63.200 -0.164 0.000 0.776 104 S HN 0.505 nan 8.310 nan 0.000 0.526 105 I N 3.035 123.325 120.570 -0.467 0.000 2.395 105 I HA 0.351 4.520 4.170 -0.002 0.000 0.289 105 I C -2.684 173.183 176.117 -0.418 0.000 1.023 105 I CA -2.607 58.501 61.300 -0.320 0.000 1.350 105 I CB 0.738 38.587 38.000 -0.253 0.000 1.409 105 I HN -0.071 nan 8.210 nan 0.000 0.507 106 P HA 0.106 nan 4.420 nan 0.000 0.268 106 P C -2.270 174.754 177.300 -0.460 0.000 1.205 106 P CA -0.687 61.761 63.100 -1.086 0.000 0.771 106 P CB -0.177 31.156 31.700 -0.611 0.000 0.858 107 P HA 0.169 nan 4.420 nan 0.000 0.274 107 P C -0.803 176.407 177.300 -0.149 0.000 1.246 107 P CA -0.083 62.950 63.100 -0.111 0.000 0.795 107 P CB 0.605 32.301 31.700 -0.007 0.000 1.006 108 c N -2.369 116.123 118.600 -0.179 0.000 3.312 108 c HA 0.421 4.990 4.570 -0.002 0.000 0.332 108 c C -0.527 173.342 174.090 -0.368 0.000 1.340 108 c CA -1.002 55.166 56.329 -0.268 0.000 1.265 108 c CB 1.104 43.409 42.510 -0.341 0.000 1.563 108 c HN 0.444 nan 8.230 nan 0.000 0.471 109 E N 1.478 121.507 120.200 -0.285 0.000 2.328 109 E HA 0.175 4.524 4.350 -0.002 0.000 0.265 109 E C -0.248 176.112 176.600 -0.401 0.000 1.057 109 E CA 0.564 56.833 56.400 -0.219 0.000 0.916 109 E CB 0.118 29.741 29.700 -0.128 0.000 0.993 109 E HN 0.648 nan 8.360 nan 0.000 0.446 110 H N 3.769 122.728 119.070 -0.186 0.000 2.641 110 H HA 0.109 4.664 4.556 -0.002 0.000 0.295 110 H C 0.334 175.556 175.328 -0.176 0.000 1.070 110 H CA -0.334 55.457 56.048 -0.428 0.000 1.257 110 H CB 0.278 29.695 29.762 -0.574 0.000 1.393 110 H HN 0.604 nan 8.280 nan 0.000 0.464 111 H N 0.242 119.256 119.070 -0.094 0.000 2.731 111 H HA -0.164 4.391 4.556 -0.001 0.000 0.305 111 H C 0.306 175.697 175.328 0.105 0.000 1.132 111 H CA 0.899 56.950 56.048 0.005 0.000 1.148 111 H CB -2.016 27.763 29.762 0.027 0.000 1.379 111 H HN 0.393 nan 8.280 nan 0.000 0.398 112 V N -3.124 116.874 119.914 0.139 0.000 3.181 112 V HA 0.639 4.758 4.120 -0.002 0.000 0.307 112 V C -0.270 175.851 176.094 0.046 0.000 1.310 112 V CA -1.307 61.066 62.300 0.123 0.000 1.067 112 V CB 2.600 34.533 31.823 0.183 0.000 1.081 112 V HN 0.120 nan 8.190 nan 0.000 0.453 113 N N -0.260 118.463 118.700 0.038 0.000 2.321 113 N HA 0.886 5.625 4.740 -0.002 0.000 0.299 113 N C -0.095 175.426 175.510 0.019 0.000 1.048 113 N CA 0.277 53.335 53.050 0.013 0.000 0.836 113 N CB 2.142 40.633 38.487 0.007 0.000 1.269 113 N HN 1.353 nan 8.380 nan 0.000 0.486 114 G N -0.990 107.814 108.800 0.007 0.000 2.570 114 G HA2 0.178 4.137 3.960 -0.002 0.000 0.310 114 G HA3 0.178 4.137 3.960 -0.002 0.000 0.310 114 G C 0.167 175.069 174.900 0.003 0.000 1.266 114 G CA -0.358 44.750 45.100 0.014 0.000 0.825 114 G HN 0.446 nan 8.290 nan 0.000 0.483 115 S N -0.854 114.852 115.700 0.010 0.000 2.447 115 S HA 0.053 4.522 4.470 -0.002 0.000 0.233 115 S C 1.083 175.681 174.600 -0.003 0.000 1.006 115 S CA 0.679 58.883 58.200 0.006 0.000 0.957 115 S CB -0.205 63.005 63.200 0.016 0.000 0.773 115 S HN 0.636 nan 8.310 nan 0.000 0.507 116 R N 1.477 121.970 120.500 -0.012 0.000 2.607 116 R HA 0.610 4.949 4.340 -0.002 0.000 0.261 116 R C -3.066 173.198 176.300 -0.059 0.000 1.051 116 R CA -2.394 53.687 56.100 -0.031 0.000 1.110 116 R CB -0.506 29.771 30.300 -0.037 0.000 1.158 116 R HN 0.085 nan 8.270 nan 0.000 0.543 117 P HA 0.107 nan 4.420 nan 0.000 0.274 117 P C -2.404 174.808 177.300 -0.146 0.000 1.231 117 P CA -1.236 61.806 63.100 -0.096 0.000 0.790 117 P CB 0.189 31.834 31.700 -0.092 0.000 0.951 118 P HA 0.032 nan 4.420 nan 0.000 0.272 118 P C -0.292 176.847 177.300 -0.268 0.000 1.223 118 P CA -0.049 62.920 63.100 -0.218 0.000 0.784 118 P CB 0.471 32.064 31.700 -0.178 0.000 0.923 119 c N 1.404 119.766 118.600 -0.397 0.000 2.705 119 c HA 0.242 4.811 4.570 -0.002 0.000 0.348 119 c C 1.478 175.400 174.090 -0.279 0.000 1.386 119 c CA 0.305 56.399 56.329 -0.391 0.000 2.361 119 c CB -0.699 41.463 42.510 -0.581 0.000 2.486 119 c HN 0.569 nan 8.230 nan 0.000 0.728 120 T N 0.366 114.790 114.554 -0.217 0.000 3.584 120 T HA 0.482 4.831 4.350 -0.002 0.000 0.259 120 T C 0.750 175.372 174.700 -0.130 0.000 1.009 120 T CA 0.459 62.464 62.100 -0.157 0.000 1.103 120 T CB 0.047 68.843 68.868 -0.120 0.000 1.099 120 T HN 1.427 nan 8.240 nan 0.000 0.539 121 G N 2.637 111.347 108.800 -0.150 0.000 2.596 121 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.304 121 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.304 121 G C -0.166 174.694 174.900 -0.067 0.000 1.189 121 G CA 0.017 45.057 45.100 -0.100 0.000 0.986 121 G HN 0.505 nan 8.290 nan 0.000 0.548 122 E N 1.470 121.640 120.200 -0.050 0.000 2.322 122 E HA 0.607 4.957 4.350 -0.002 0.000 0.257 122 E C 0.654 177.228 176.600 -0.044 0.000 1.155 122 E CA 0.361 56.738 56.400 -0.037 0.000 0.936 122 E CB 1.010 30.690 29.700 -0.033 0.000 1.130 122 E HN 1.515 nan 8.360 nan 0.000 0.465 123 G N -0.025 108.752 108.800 -0.039 0.000 2.488 123 G HA2 0.208 4.167 3.960 -0.002 0.000 0.301 123 G HA3 0.208 4.167 3.960 -0.002 0.000 0.301 123 G C -1.490 173.384 174.900 -0.044 0.000 1.339 123 G CA -0.791 44.282 45.100 -0.045 0.000 0.803 123 G HN 0.268 nan 8.290 nan 0.000 0.482 124 D N 1.151 121.522 120.400 -0.049 0.000 2.389 124 D HA 0.417 5.056 4.640 -0.002 0.000 0.247 124 D C 0.521 176.786 176.300 -0.058 0.000 1.128 124 D CA 0.546 54.516 54.000 -0.050 0.000 0.884 124 D CB 1.045 41.816 40.800 -0.049 0.000 1.194 124 D HN 0.246 nan 8.370 nan 0.000 0.441 125 T N 3.661 118.181 114.554 -0.056 0.000 2.814 125 T HA 0.295 4.644 4.350 -0.002 0.000 0.297 125 T C -1.970 172.687 174.700 -0.073 0.000 0.956 125 T CA -1.046 61.016 62.100 -0.064 0.000 1.123 125 T CB 0.711 69.544 68.868 -0.058 0.000 0.902 125 T HN 0.120 nan 8.240 nan 0.000 0.528 126 P HA 0.180 nan 4.420 nan 0.000 0.272 126 P C 0.156 177.411 177.300 -0.075 0.000 1.230 126 P CA -0.582 62.461 63.100 -0.095 0.000 0.788 126 P CB 0.560 32.179 31.700 -0.136 0.000 0.949 127 K N 0.522 120.884 120.400 -0.064 0.000 2.219 127 K HA 0.115 4.434 4.320 -0.002 0.000 0.258 127 K C 0.007 176.575 176.600 -0.055 0.000 1.008 127 K CA -0.172 56.083 56.287 -0.054 0.000 0.928 127 K CB 0.372 32.844 32.500 -0.047 0.000 0.983 127 K HN 0.506 nan 8.250 nan 0.000 0.484 128 c N 2.079 120.651 118.600 -0.047 0.000 2.442 128 c HA 0.250 4.819 4.570 -0.002 0.000 0.362 128 c C -0.105 173.943 174.090 -0.071 0.000 1.242 128 c CA -0.223 56.080 56.329 -0.044 0.000 1.741 128 c CB -1.458 41.038 42.510 -0.023 0.000 2.378 128 c HN 0.537 nan 8.230 nan 0.000 0.549 129 S N 5.991 121.637 115.700 -0.090 0.000 2.601 129 S HA 0.288 4.757 4.470 -0.002 0.000 0.312 129 S C -0.176 174.259 174.600 -0.276 0.000 1.107 129 S CA -0.535 57.585 58.200 -0.134 0.000 1.129 129 S CB 0.680 63.827 63.200 -0.087 0.000 0.982 129 S HN 0.795 nan 8.310 nan 0.000 0.469 130 K N 3.014 123.139 120.400 -0.459 0.000 2.715 130 K HA 0.366 4.685 4.320 -0.002 0.000 0.248 130 K C -0.389 175.692 176.600 -0.866 0.000 1.276 130 K CA 0.233 55.820 56.287 -1.166 0.000 1.209 130 K CB -0.341 31.633 32.500 -0.876 0.000 1.509 130 K HN 0.534 nan 8.250 nan 0.000 0.261 131 I N -0.415 119.906 120.570 -0.416 0.000 2.787 131 I HA 0.164 4.333 4.170 -0.002 0.000 0.294 131 I C -0.787 175.398 176.117 0.114 0.000 1.365 131 I CA -0.909 60.360 61.300 -0.052 0.000 1.029 131 I CB 1.479 39.450 38.000 -0.048 0.000 1.313 131 I HN 0.261 nan 8.210 nan 0.000 0.431 132 c N 4.376 123.096 118.600 0.200 0.000 2.595 132 c HA 0.280 4.849 4.570 -0.002 0.000 0.384 132 c C 0.230 174.399 174.090 0.131 0.000 1.289 132 c CA -0.346 56.104 56.329 0.201 0.000 2.372 132 c CB 0.349 43.065 42.510 0.343 0.000 2.593 132 c HN 0.786 nan 8.230 nan 0.000 0.639 133 E N 1.972 122.228 120.200 0.094 0.000 2.404 133 E HA 0.226 4.575 4.350 -0.002 0.000 0.261 133 E C -2.577 174.098 176.600 0.125 0.000 1.074 133 E CA -0.915 55.526 56.400 0.069 0.000 0.917 133 E CB -0.143 29.565 29.700 0.013 0.000 0.965 133 E HN 0.369 nan 8.360 nan 0.000 0.433 134 P HA 0.017 nan 4.420 nan 0.000 0.267 134 P C 0.667 178.047 177.300 0.134 0.000 1.200 134 P CA 1.402 64.563 63.100 0.102 0.000 0.772 134 P CB 0.630 32.377 31.700 0.079 0.000 0.855 135 G N 0.766 109.631 108.800 0.108 0.000 2.383 135 G HA2 -0.291 3.669 3.960 -0.002 0.000 0.229 135 G HA3 -0.291 3.669 3.960 -0.002 0.000 0.229 135 G C -0.077 174.897 174.900 0.122 0.000 1.089 135 G CA -0.122 45.041 45.100 0.104 0.000 0.640 135 G HN 0.567 nan 8.290 nan 0.000 0.510 136 Y N 2.472 122.804 120.300 0.054 0.000 2.309 136 Y HA 0.627 5.176 4.550 -0.002 0.000 0.327 136 Y C 0.238 176.165 175.900 0.045 0.000 1.172 136 Y CA 0.345 58.475 58.100 0.050 0.000 1.280 136 Y CB 1.459 39.952 38.460 0.055 0.000 1.234 136 Y HN 0.216 nan 8.280 nan 0.000 0.512 137 S N 6.743 121.926 115.700 -0.861 0.000 2.546 137 S HA 0.463 4.932 4.470 -0.002 0.000 0.274 137 S C -2.428 171.714 174.600 -0.763 0.000 1.121 137 S CA -1.098 56.778 58.200 -0.540 0.000 0.887 137 S CB 1.972 65.017 63.200 -0.258 0.000 1.094 137 S HN 0.670 nan 8.310 nan 0.000 0.474 138 P HA 0.222 nan 4.420 nan 0.000 0.333 138 P C -0.002 177.315 177.300 0.028 0.000 1.343 138 P CA -0.188 62.852 63.100 -0.100 0.000 0.761 138 P CB -0.416 31.262 31.700 -0.038 0.000 1.701 139 T N -4.253 110.345 114.554 0.074 0.000 2.816 139 T HA 0.070 4.419 4.350 -0.002 0.000 0.282 139 T C 1.169 175.989 174.700 0.201 0.000 0.993 139 T CA -0.269 61.917 62.100 0.142 0.000 0.994 139 T CB -0.105 68.832 68.868 0.115 0.000 1.025 139 T HN 0.377 nan 8.240 nan 0.000 0.529 140 Y N 1.376 121.731 120.300 0.093 0.000 2.030 140 Y HA -0.193 4.356 4.550 -0.002 0.000 0.274 140 Y C 2.767 178.700 175.900 0.055 0.000 1.153 140 Y CA 2.474 60.620 58.100 0.077 0.000 1.115 140 Y CB -0.327 38.167 38.460 0.058 0.000 0.969 140 Y HN 0.807 nan 8.280 nan 0.000 0.488 141 K N -0.046 120.519 120.400 0.274 0.000 2.089 141 K HA -0.313 4.006 4.320 -0.002 0.000 0.210 141 K C 1.983 178.600 176.600 0.029 0.000 1.048 141 K CA 2.341 58.714 56.287 0.143 0.000 0.926 141 K CB -0.256 32.346 32.500 0.170 0.000 0.714 141 K HN 0.589 nan 8.250 nan 0.000 0.448 142 Q N -0.305 119.517 119.800 0.036 0.000 2.245 142 Q HA -0.122 4.217 4.340 -0.002 0.000 0.201 142 Q C 1.168 177.135 176.000 -0.054 0.000 0.955 142 Q CA 1.229 57.036 55.803 0.007 0.000 0.870 142 Q CB 0.098 28.850 28.738 0.023 0.000 0.945 142 Q HN 0.320 nan 8.270 nan 0.000 0.461 143 D N 0.305 120.666 120.400 -0.066 0.000 2.349 143 D HA -0.022 4.617 4.640 -0.002 0.000 0.224 143 D C -0.224 175.883 176.300 -0.321 0.000 1.029 143 D CA 0.182 54.120 54.000 -0.104 0.000 0.879 143 D CB 0.314 41.164 40.800 0.085 0.000 0.906 143 D HN -0.163 nan 8.370 nan 0.000 0.528 144 K N 0.875 121.060 120.400 -0.357 0.000 2.350 144 K HA 0.108 4.427 4.320 -0.002 0.000 0.279 144 K C -0.277 175.987 176.600 -0.559 0.000 1.027 144 K CA 0.077 56.084 56.287 -0.466 0.000 0.969 144 K CB 0.643 32.844 32.500 -0.499 0.000 0.954 144 K HN 0.354 nan 8.250 nan 0.000 0.474 145 H N 2.979 121.884 119.070 -0.276 0.000 2.547 145 H HA 0.236 4.791 4.556 -0.002 0.000 0.342 145 H C -0.611 174.661 175.328 -0.093 0.000 1.048 145 H CA -0.508 55.511 56.048 -0.049 0.000 1.204 145 H CB 0.837 30.655 29.762 0.093 0.000 1.493 145 H HN 0.422 nan 8.280 nan 0.000 0.511 146 Y N 0.341 120.724 120.300 0.139 0.000 2.534 146 Y HA 0.493 5.042 4.550 -0.002 0.000 0.329 146 Y C 1.094 176.680 175.900 -0.524 0.000 1.154 146 Y CA -0.794 57.206 58.100 -0.166 0.000 1.192 146 Y CB 1.416 39.776 38.460 -0.166 0.000 1.275 146 Y HN 0.674 nan 8.280 nan 0.000 0.491 147 G N -0.679 107.443 108.800 -1.130 0.000 2.441 147 G HA2 0.241 4.200 3.960 -0.002 0.000 0.334 147 G HA3 0.241 4.200 3.960 -0.002 0.000 0.334 147 G C -0.759 173.822 174.900 -0.531 0.000 1.161 147 G CA -0.294 43.840 45.100 -1.609 0.000 0.935 147 G HN 0.694 nan 8.290 nan 0.000 0.488 148 Y N 0.886 120.941 120.300 -0.408 0.000 2.347 148 Y HA 0.153 4.702 4.550 -0.002 0.000 0.294 148 Y C 0.913 176.750 175.900 -0.105 0.000 1.117 148 Y CA 0.626 58.625 58.100 -0.169 0.000 1.184 148 Y CB 0.139 38.565 38.460 -0.056 0.000 1.047 148 Y HN 0.786 nan 8.280 nan 0.000 0.546 149 N N -1.272 117.325 118.700 -0.172 0.000 3.185 149 N HA 0.441 5.180 4.740 -0.002 0.000 0.238 149 N C -1.816 173.728 175.510 0.056 0.000 1.451 149 N CA -0.338 52.627 53.050 -0.143 0.000 0.888 149 N CB 1.412 39.754 38.487 -0.241 0.000 1.413 149 N HN -0.030 nan 8.380 nan 0.000 0.511 150 S N -0.837 114.914 115.700 0.085 0.000 2.564 150 S HA 0.829 5.298 4.470 -0.002 0.000 0.274 150 S C -1.451 173.149 174.600 -0.001 0.000 1.124 150 S CA -0.751 57.452 58.200 0.005 0.000 0.869 150 S CB 1.121 64.429 63.200 0.179 0.000 1.105 150 S HN 0.943 nan 8.310 nan 0.000 0.472 151 Y N -2.346 117.928 120.300 -0.044 0.000 2.662 151 Y HA 0.756 5.305 4.550 -0.002 0.000 0.334 151 Y C -0.815 175.012 175.900 -0.123 0.000 1.185 151 Y CA -1.205 56.855 58.100 -0.068 0.000 1.074 151 Y CB 0.358 38.785 38.460 -0.056 0.000 1.330 151 Y HN 0.613 nan 8.280 nan 0.000 0.458 152 S N 0.785 116.557 115.700 0.119 0.000 2.610 152 S HA 0.704 5.173 4.470 -0.002 0.000 0.273 152 S C -0.671 173.999 174.600 0.117 0.000 1.274 152 S CA -0.728 57.493 58.200 0.035 0.000 1.023 152 S CB 1.414 64.621 63.200 0.012 0.000 0.962 152 S HN 0.524 nan 8.310 nan 0.000 0.523 153 V N 2.605 122.541 119.914 0.037 0.000 2.483 153 V HA 0.421 4.540 4.120 -0.002 0.000 0.295 153 V C 0.580 176.675 176.094 0.002 0.000 1.035 153 V CA -0.881 61.442 62.300 0.037 0.000 0.896 153 V CB 1.619 33.446 31.823 0.007 0.000 0.986 153 V HN 1.026 nan 8.190 nan 0.000 0.447 154 S N 2.889 118.590 115.700 0.002 0.000 2.566 154 S HA -0.048 4.421 4.470 -0.002 0.000 0.280 154 S C 0.565 175.163 174.600 -0.003 0.000 1.343 154 S CA 0.098 58.296 58.200 -0.002 0.000 1.036 154 S CB -0.145 63.052 63.200 -0.004 0.000 0.866 154 S HN 0.905 nan 8.310 nan 0.000 0.526 155 N N 1.548 120.249 118.700 0.003 0.000 3.243 155 N HA 0.100 4.839 4.740 -0.002 0.000 0.310 155 N C -0.570 174.955 175.510 0.026 0.000 1.313 155 N CA -0.207 52.851 53.050 0.012 0.000 1.204 155 N CB -0.352 38.145 38.487 0.017 0.000 1.483 155 N HN 0.689 nan 8.380 nan 0.000 0.553 156 S N -0.291 115.425 115.700 0.026 0.000 2.614 156 S HA 0.110 4.579 4.470 -0.002 0.000 0.288 156 S C 0.876 175.512 174.600 0.060 0.000 1.137 156 S CA -0.843 57.377 58.200 0.034 0.000 0.992 156 S CB 1.562 64.768 63.200 0.009 0.000 1.026 156 S HN 0.507 nan 8.310 nan 0.000 0.486 157 E N 3.122 123.388 120.200 0.111 0.000 2.219 157 E HA -0.284 4.065 4.350 -0.002 0.000 0.198 157 E C 1.084 177.719 176.600 0.059 0.000 0.998 157 E CA 1.411 57.941 56.400 0.217 0.000 0.818 157 E CB -0.385 29.402 29.700 0.144 0.000 0.741 157 E HN 0.641 nan 8.360 nan 0.000 0.477 158 K N 1.021 121.401 120.400 -0.034 0.000 2.026 158 K HA -0.123 4.196 4.320 -0.002 0.000 0.208 158 K C 1.803 178.361 176.600 -0.070 0.000 1.048 158 K CA 1.786 58.015 56.287 -0.097 0.000 0.929 158 K CB -0.178 32.274 32.500 -0.080 0.000 0.713 158 K HN 0.174 nan 8.250 nan 0.000 0.439 159 D N 0.261 120.646 120.400 -0.024 0.000 2.149 159 D HA -0.038 4.601 4.640 -0.002 0.000 0.201 159 D C 1.829 178.133 176.300 0.007 0.000 0.972 159 D CA 0.856 54.849 54.000 -0.011 0.000 0.835 159 D CB -0.095 40.700 40.800 -0.007 0.000 0.966 159 D HN 0.158 nan 8.370 nan 0.000 0.476 160 I N 0.145 120.725 120.570 0.017 0.000 2.315 160 I HA -0.202 3.967 4.170 -0.002 0.000 0.248 160 I C 2.321 178.480 176.117 0.071 0.000 1.117 160 I CA 0.800 62.102 61.300 0.004 0.000 1.404 160 I CB -0.198 37.742 38.000 -0.099 0.000 1.071 160 I HN -0.062 nan 8.210 nan 0.000 0.419 161 M N 0.325 119.940 119.600 0.025 0.000 2.200 161 M HA -0.089 4.390 4.480 -0.002 0.000 0.265 161 M C 2.538 178.839 176.300 0.001 0.000 1.066 161 M CA 1.651 56.814 55.300 -0.229 0.000 1.127 161 M CB -0.379 31.659 32.600 -0.936 0.000 1.379 161 M HN 0.290 nan 8.290 nan 0.000 0.420 162 A N 0.012 122.832 122.820 -0.000 0.000 1.930 162 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 162 A C 1.946 179.649 177.584 0.199 0.000 1.175 162 A CA 1.932 54.028 52.037 0.098 0.000 0.627 162 A CB -0.527 18.491 19.000 0.030 0.000 0.815 162 A HN 0.417 nan 8.150 nan 0.000 0.443 163 E N 0.505 120.797 120.200 0.153 0.000 2.047 163 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 163 E C 1.721 178.447 176.600 0.210 0.000 0.987 163 E CA 1.488 57.985 56.400 0.162 0.000 0.799 163 E CB -0.408 29.364 29.700 0.121 0.000 0.752 163 E HN 0.609 nan 8.360 nan 0.000 0.449 164 I N -0.117 120.609 120.570 0.259 0.000 2.179 164 I HA -0.264 3.905 4.170 -0.002 0.000 0.242 164 I C 2.177 178.492 176.117 0.331 0.000 1.088 164 I CA 1.382 62.859 61.300 0.295 0.000 1.357 164 I CB -0.405 37.841 38.000 0.409 0.000 1.051 164 I HN 0.212 nan 8.210 nan 0.000 0.409 165 Y N 2.390 122.885 120.300 0.326 0.000 2.207 165 Y HA -0.313 4.236 4.550 -0.001 0.000 0.287 165 Y C 2.547 178.544 175.900 0.161 0.000 1.156 165 Y CA 2.107 60.370 58.100 0.272 0.000 1.182 165 Y CB -0.108 38.585 38.460 0.388 0.000 0.979 165 Y HN 0.161 nan 8.280 nan 0.000 0.521 166 K N -1.595 118.949 120.400 0.241 0.000 2.202 166 K HA 0.048 4.367 4.320 -0.002 0.000 0.201 166 K C 0.924 177.576 176.600 0.087 0.000 1.051 166 K CA 1.257 57.616 56.287 0.120 0.000 0.977 166 K CB -0.043 32.566 32.500 0.181 0.000 0.792 166 K HN 0.149 nan 8.250 nan 0.000 0.469 167 N N 0.563 119.340 118.700 0.128 0.000 2.171 167 N HA 0.159 4.898 4.740 -0.002 0.000 0.212 167 N C 0.079 175.664 175.510 0.125 0.000 1.184 167 N CA 0.817 53.946 53.050 0.132 0.000 0.888 167 N CB 1.642 40.236 38.487 0.178 0.000 1.038 167 N HN 0.460 nan 8.380 nan 0.000 0.517 168 G N 1.501 110.369 108.800 0.113 0.000 2.566 168 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.599 168 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.599 168 G C -3.024 171.943 174.900 0.112 0.000 1.292 168 G CA -1.154 44.005 45.100 0.100 0.000 0.922 168 G HN -0.055 nan 8.290 nan 0.000 0.514 169 P HA 0.379 nan 4.420 nan 0.000 0.266 169 P C 0.492 177.843 177.300 0.085 0.000 1.193 169 P CA 0.494 63.648 63.100 0.090 0.000 0.770 169 P CB 0.907 32.653 31.700 0.076 0.000 0.836 170 V N -0.786 119.154 119.914 0.043 0.000 3.164 170 V HA 0.676 4.795 4.120 -0.002 0.000 0.313 170 V C -0.572 175.524 176.094 0.003 0.000 1.188 170 V CA -0.963 61.323 62.300 -0.023 0.000 1.058 170 V CB 1.979 33.740 31.823 -0.103 0.000 1.110 170 V HN 0.522 nan 8.190 nan 0.000 0.453 171 E N -0.201 119.982 120.200 -0.027 0.000 2.227 171 E HA 0.768 5.117 4.350 -0.002 0.000 0.268 171 E C -0.374 176.187 176.600 -0.065 0.000 0.907 171 E CA -0.226 56.191 56.400 0.029 0.000 0.786 171 E CB 2.007 31.850 29.700 0.238 0.000 1.191 171 E HN 1.294 nan 8.360 nan 0.000 0.411 172 G N 1.055 109.824 108.800 -0.050 0.000 2.788 172 G HA2 0.758 4.717 3.960 -0.002 0.000 0.293 172 G HA3 0.758 4.717 3.960 -0.002 0.000 0.293 172 G C -1.640 173.263 174.900 0.005 0.000 1.392 172 G CA -0.317 44.747 45.100 -0.059 0.000 0.810 172 G HN 0.680 nan 8.290 nan 0.000 0.508 173 A N -0.981 121.864 122.820 0.042 0.000 2.572 173 A HA 0.943 5.262 4.320 -0.002 0.000 0.295 173 A C -1.310 176.388 177.584 0.190 0.000 1.072 173 A CA -0.625 51.462 52.037 0.084 0.000 0.691 173 A CB 1.507 20.507 19.000 0.001 0.000 1.291 173 A HN 2.080 nan 8.150 nan 0.000 0.404 174 F N -0.870 119.038 119.950 -0.072 0.000 2.668 174 F HA 0.752 5.278 4.527 -0.002 0.000 0.309 174 F C -0.378 175.356 175.800 -0.109 0.000 1.117 174 F CA -0.931 57.022 58.000 -0.077 0.000 0.951 174 F CB 1.019 39.966 39.000 -0.088 0.000 1.323 174 F HN 0.327 nan 8.300 nan 0.000 0.451 175 S N 1.647 117.277 115.700 -0.117 0.000 2.488 175 S HA 0.427 4.896 4.470 -0.002 0.000 0.278 175 S C -0.317 174.020 174.600 -0.439 0.000 1.259 175 S CA -0.556 57.467 58.200 -0.295 0.000 1.061 175 S CB 0.740 63.842 63.200 -0.164 0.000 0.910 175 S HN 0.527 nan 8.310 nan 0.000 0.491 176 V N 5.467 125.003 119.914 -0.630 0.000 2.406 176 V HA 0.287 4.406 4.120 -0.002 0.000 0.272 176 V C -0.599 175.219 176.094 -0.459 0.000 1.043 176 V CA -0.343 61.644 62.300 -0.521 0.000 0.915 176 V CB -0.020 31.508 31.823 -0.492 0.000 0.988 176 V HN 0.727 nan 8.190 nan 0.000 0.466 177 Y N 2.104 122.341 120.300 -0.105 0.000 2.488 177 Y HA 0.242 4.791 4.550 -0.001 0.000 0.325 177 Y C 1.757 177.720 175.900 0.106 0.000 1.204 177 Y CA -0.061 58.005 58.100 -0.058 0.000 1.229 177 Y CB 1.671 39.973 38.460 -0.263 0.000 1.274 177 Y HN 0.682 nan 8.280 nan 0.000 0.493 178 S N -0.864 114.994 115.700 0.264 0.000 2.419 178 S HA -0.201 4.268 4.470 -0.002 0.000 0.233 178 S C 1.187 175.953 174.600 0.276 0.000 1.016 178 S CA 1.430 59.757 58.200 0.212 0.000 0.974 178 S CB -0.394 62.905 63.200 0.166 0.000 0.786 178 S HN 0.852 nan 8.310 nan 0.000 0.492 179 D N 0.381 121.020 120.400 0.399 0.000 2.371 179 D HA -0.081 4.558 4.640 -0.002 0.000 0.221 179 D C 1.375 177.988 176.300 0.521 0.000 0.986 179 D CA 0.124 54.376 54.000 0.421 0.000 0.899 179 D CB -0.580 40.476 40.800 0.426 0.000 0.902 179 D HN 0.467 nan 8.370 nan 0.000 0.530 180 F N 1.544 121.666 119.950 0.287 0.000 2.367 180 F HA 0.123 4.649 4.527 -0.002 0.000 0.298 180 F C 1.950 177.857 175.800 0.179 0.000 1.094 180 F CA 0.413 58.398 58.000 -0.025 0.000 1.409 180 F CB -0.178 38.663 39.000 -0.265 0.000 1.064 180 F HN -0.142 nan 8.300 nan 0.000 0.528 181 L N -0.112 121.195 121.223 0.140 0.000 2.079 181 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 181 L C 1.756 178.764 176.870 0.229 0.000 1.081 181 L CA 0.727 55.663 54.840 0.159 0.000 0.752 181 L CB -0.850 41.210 42.059 0.001 0.000 0.896 181 L HN 0.139 nan 8.230 nan 0.000 0.433 182 L N -1.435 119.860 121.223 0.120 0.000 2.591 182 L HA 0.046 4.385 4.340 -0.002 0.000 0.228 182 L C 0.726 177.542 176.870 -0.090 0.000 1.133 182 L CA 0.011 54.873 54.840 0.035 0.000 0.880 182 L CB -2.143 39.951 42.059 0.059 0.000 1.033 182 L HN 0.135 nan 8.230 nan 0.000 0.450 183 Y N 2.308 122.456 120.300 -0.254 0.000 2.895 183 Y HA -0.154 4.395 4.550 -0.002 0.000 0.334 183 Y C 1.408 177.035 175.900 -0.456 0.000 1.261 183 Y CA 1.065 58.964 58.100 -0.335 0.000 1.560 183 Y CB 0.543 38.667 38.460 -0.561 0.000 1.253 183 Y HN -0.031 nan 8.280 nan 0.000 0.582 184 K N 2.926 122.676 120.400 -1.084 0.000 2.353 184 K HA 0.206 4.525 4.320 -0.002 0.000 0.206 184 K C -0.040 176.024 176.600 -0.893 0.000 1.191 184 K CA 1.030 56.852 56.287 -0.775 0.000 0.897 184 K CB 0.101 32.350 32.500 -0.418 0.000 1.283 184 K HN 0.711 nan 8.250 nan 0.000 0.477 185 S N -1.718 113.400 115.700 -0.971 0.000 2.683 185 S HA 0.606 5.075 4.470 -0.002 0.000 0.269 185 S C 0.163 174.625 174.600 -0.231 0.000 1.165 185 S CA -0.029 57.891 58.200 -0.467 0.000 0.840 185 S CB 1.266 64.342 63.200 -0.208 0.000 1.169 185 S HN 0.537 nan 8.310 nan 0.000 0.490 186 G N -0.572 108.231 108.800 0.005 0.000 2.698 186 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.233 186 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.233 186 G C -0.688 174.345 174.900 0.223 0.000 1.352 186 G CA -0.403 44.737 45.100 0.068 0.000 0.879 186 G HN 1.727 nan 8.290 nan 0.000 0.567 187 V N 1.263 121.289 119.914 0.187 0.000 2.368 187 V HA 0.430 4.549 4.120 -0.002 0.000 0.266 187 V C 0.314 176.614 176.094 0.343 0.000 1.045 187 V CA -0.174 62.274 62.300 0.247 0.000 0.899 187 V CB 0.753 32.692 31.823 0.192 0.000 1.006 187 V HN 0.825 nan 8.190 nan 0.000 0.470 188 Y N 5.916 126.432 120.300 0.359 0.000 2.359 188 Y HA 0.471 5.021 4.550 -0.001 0.000 0.330 188 Y C 0.302 176.397 175.900 0.326 0.000 1.143 188 Y CA -0.152 58.170 58.100 0.370 0.000 1.318 188 Y CB 0.734 39.428 38.460 0.391 0.000 1.234 188 Y HN 0.731 nan 8.280 nan 0.000 0.522 189 Q N 4.650 124.142 119.800 -0.513 0.000 2.268 189 Q HA 0.221 4.560 4.340 -0.002 0.000 0.266 189 Q C -1.753 173.945 176.000 -0.503 0.000 1.006 189 Q CA -1.103 54.555 55.803 -0.241 0.000 0.824 189 Q CB 0.983 29.647 28.738 -0.122 0.000 1.306 189 Q HN 0.862 nan 8.270 nan 0.000 0.424 190 H N 2.624 121.466 119.070 -0.380 0.000 3.070 190 H HA 0.174 4.729 4.556 -0.001 0.000 0.313 190 H C -0.462 174.779 175.328 -0.144 0.000 0.997 190 H CA 0.860 56.743 56.048 -0.276 0.000 1.438 190 H CB 0.790 30.387 29.762 -0.275 0.000 1.455 190 H HN 0.576 nan 8.280 nan 0.000 0.575 191 V N 3.295 122.881 119.914 -0.547 0.000 3.054 191 V HA 0.140 4.259 4.120 -0.002 0.000 0.227 191 V C 0.807 176.597 176.094 -0.506 0.000 1.252 191 V CA 1.049 63.072 62.300 -0.463 0.000 1.279 191 V CB 0.200 31.914 31.823 -0.183 0.000 1.118 191 V HN 0.912 nan 8.190 nan 0.000 0.504 192 T N -1.671 112.754 114.554 -0.214 0.000 2.888 192 T HA 0.768 5.117 4.350 -0.002 0.000 0.288 192 T C 0.001 174.872 174.700 0.285 0.000 1.063 192 T CA -0.321 61.779 62.100 0.000 0.000 1.010 192 T CB 1.882 70.779 68.868 0.047 0.000 1.214 192 T HN 1.572 nan 8.240 nan 0.000 0.533 193 G N 1.017 109.991 108.800 0.290 0.000 2.697 193 G HA2 0.194 4.153 3.960 -0.002 0.000 0.686 193 G HA3 0.194 4.153 3.960 -0.002 0.000 0.686 193 G C -0.673 174.491 174.900 0.440 0.000 1.179 193 G CA -0.444 44.864 45.100 0.346 0.000 0.765 193 G HN 1.199 nan 8.290 nan 0.000 0.649 194 E N 0.489 120.860 120.200 0.286 0.000 2.390 194 E HA 0.517 4.866 4.350 -0.002 0.000 0.261 194 E C 0.704 177.348 176.600 0.073 0.000 1.076 194 E CA -0.713 55.810 56.400 0.206 0.000 0.905 194 E CB 0.732 30.492 29.700 0.099 0.000 0.984 194 E HN 0.801 nan 8.360 nan 0.000 0.427 195 M N 3.229 122.778 119.600 -0.085 0.000 2.194 195 M HA 0.153 4.632 4.480 -0.002 0.000 0.347 195 M C -0.442 175.695 176.300 -0.272 0.000 1.439 195 M CA 0.625 55.647 55.300 -0.464 0.000 1.131 195 M CB 0.427 32.845 32.600 -0.303 0.000 1.733 195 M HN 0.843 nan 8.290 nan 0.000 0.467 196 M N 2.865 122.273 119.600 -0.319 0.000 2.461 196 M HA 0.434 4.913 4.480 -0.002 0.000 0.255 196 M C 0.726 176.919 176.300 -0.179 0.000 1.137 196 M CA 0.429 55.618 55.300 -0.185 0.000 1.086 196 M CB 0.585 33.106 32.600 -0.131 0.000 1.356 196 M HN 0.897 nan 8.290 nan 0.000 0.487 197 G N -0.672 107.978 108.800 -0.250 0.000 2.369 197 G HA2 0.264 4.223 3.960 -0.002 0.000 0.307 197 G HA3 0.264 4.223 3.960 -0.002 0.000 0.307 197 G C -1.027 173.720 174.900 -0.256 0.000 1.327 197 G CA -0.742 44.239 45.100 -0.198 0.000 0.963 197 G HN 0.251 nan 8.290 nan 0.000 0.590 198 G N -1.157 107.527 108.800 -0.193 0.000 2.420 198 G HA2 0.580 4.539 3.960 -0.002 0.000 0.284 198 G HA3 0.580 4.539 3.960 -0.002 0.000 0.284 198 G C -0.838 173.934 174.900 -0.213 0.000 1.177 198 G CA -0.123 44.841 45.100 -0.227 0.000 0.841 198 G HN 0.992 nan 8.290 nan 0.000 0.527 199 H N 0.038 118.791 119.070 -0.528 0.000 2.689 199 H HA 0.633 5.188 4.556 -0.002 0.000 0.346 199 H C -0.233 174.936 175.328 -0.266 0.000 1.037 199 H CA -0.133 55.637 56.048 -0.465 0.000 1.234 199 H CB 1.570 30.870 29.762 -0.771 0.000 1.572 199 H HN 0.697 nan 8.280 nan 0.000 0.524 200 A N 4.345 126.905 122.820 -0.433 0.000 2.306 200 A HA 0.684 5.003 4.320 -0.002 0.000 0.314 200 A C -0.689 176.688 177.584 -0.345 0.000 1.164 200 A CA -0.182 51.704 52.037 -0.252 0.000 0.822 200 A CB -0.048 18.857 19.000 -0.158 0.000 1.130 200 A HN 0.650 nan 8.150 nan 0.000 0.496 201 I N -1.295 119.197 120.570 -0.130 0.000 3.524 201 I HA 0.697 4.866 4.170 -0.002 0.000 0.312 201 I C -0.342 175.738 176.117 -0.062 0.000 1.203 201 I CA -1.075 60.160 61.300 -0.107 0.000 0.974 201 I CB 1.298 39.325 38.000 0.043 0.000 1.352 201 I HN 0.612 nan 8.210 nan 0.000 0.475 202 R N 0.996 121.457 120.500 -0.064 0.000 2.435 202 R HA 0.720 5.059 4.340 -0.002 0.000 0.308 202 R C -1.887 174.389 176.300 -0.040 0.000 0.975 202 R CA -0.551 55.528 56.100 -0.035 0.000 0.867 202 R CB 0.937 31.222 30.300 -0.025 0.000 1.171 202 R HN 0.610 nan 8.270 nan 0.000 0.470 203 I N 6.576 127.118 120.570 -0.047 0.000 2.371 203 I HA 0.139 4.308 4.170 -0.002 0.000 0.290 203 I C 0.704 176.855 176.117 0.057 0.000 1.028 203 I CA -0.205 61.076 61.300 -0.031 0.000 1.345 203 I CB 1.504 39.413 38.000 -0.152 0.000 1.407 203 I HN 0.657 nan 8.210 nan 0.000 0.501 204 L N 3.551 124.841 121.223 0.112 0.000 3.358 204 L HA 0.908 5.247 4.340 -0.002 0.000 0.301 204 L C 0.213 177.155 176.870 0.121 0.000 1.276 204 L CA -0.233 54.676 54.840 0.115 0.000 1.028 204 L CB 0.127 42.241 42.059 0.093 0.000 1.421 204 L HN 0.678 nan 8.230 nan 0.000 0.604 205 G N -0.393 108.553 108.800 0.244 0.000 2.317 205 G HA2 0.407 4.367 3.960 -0.002 0.000 0.293 205 G HA3 0.407 4.367 3.960 -0.002 0.000 0.293 205 G C -2.495 172.695 174.900 0.483 0.000 1.287 205 G CA -0.075 45.132 45.100 0.178 0.000 0.850 205 G HN 0.521 nan 8.290 nan 0.000 0.515 206 W N -1.890 119.483 121.300 0.121 0.000 2.895 206 W HA 0.871 5.530 4.660 -0.002 0.000 0.377 206 W C 0.096 176.353 176.519 -0.438 0.000 1.191 206 W CA -0.579 56.689 57.345 -0.129 0.000 1.179 206 W CB 0.689 29.991 29.460 -0.263 0.000 1.469 206 W HN 2.094 nan 8.180 nan 0.000 0.577 207 G N -0.586 107.791 108.800 -0.707 0.000 2.317 207 G HA2 0.505 4.464 3.960 -0.002 0.000 0.293 207 G HA3 0.505 4.464 3.960 -0.002 0.000 0.293 207 G C -2.585 171.715 174.900 -1.001 0.000 1.287 207 G CA -0.372 44.244 45.100 -0.807 0.000 0.850 207 G HN 1.148 nan 8.290 nan 0.000 0.515 208 V N 0.240 119.911 119.914 -0.405 0.000 2.638 208 V HA 0.717 4.836 4.120 -0.002 0.000 0.306 208 V C -0.606 175.579 176.094 0.152 0.000 1.052 208 V CA -0.538 61.687 62.300 -0.124 0.000 0.885 208 V CB 1.796 33.569 31.823 -0.084 0.000 0.999 208 V HN 0.879 nan 8.190 nan 0.000 0.424 209 E N 4.964 125.319 120.200 0.257 0.000 2.235 209 E HA 0.330 4.679 4.350 -0.002 0.000 0.252 209 E C 0.182 176.851 176.600 0.116 0.000 0.886 209 E CA -0.330 56.201 56.400 0.218 0.000 0.767 209 E CB 0.588 30.437 29.700 0.249 0.000 1.205 209 E HN 0.777 nan 8.360 nan 0.000 0.421 210 N N 4.093 122.835 118.700 0.070 0.000 2.708 210 N HA -0.276 4.463 4.740 -0.002 0.000 0.255 210 N C 0.629 176.156 175.510 0.028 0.000 1.046 210 N CA 0.874 53.948 53.050 0.039 0.000 0.715 210 N CB -1.005 37.502 38.487 0.033 0.000 0.895 210 N HN 0.998 nan 8.380 nan 0.000 0.545 211 G N -0.876 107.936 108.800 0.020 0.000 2.328 211 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.256 211 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.256 211 G C 0.227 175.126 174.900 -0.002 0.000 1.014 211 G CA 0.839 45.939 45.100 0.000 0.000 0.620 211 G HN 0.637 nan 8.290 nan 0.000 0.530 212 T N 4.054 118.626 114.554 0.030 0.000 2.750 212 T HA 0.480 4.829 4.350 -0.002 0.000 0.286 212 T C -2.344 172.385 174.700 0.048 0.000 0.911 212 T CA -0.397 61.728 62.100 0.043 0.000 1.130 212 T CB 1.625 70.544 68.868 0.085 0.000 0.873 212 T HN 0.207 nan 8.240 nan 0.000 0.536 213 P HA 0.316 nan 4.420 nan 0.000 0.280 213 P C -0.982 176.247 177.300 -0.118 0.000 1.244 213 P CA -0.415 62.585 63.100 -0.166 0.000 0.784 213 P CB 0.304 31.875 31.700 -0.215 0.000 0.913 214 Y N -0.086 120.123 120.300 -0.151 0.000 2.669 214 Y HA 0.759 5.308 4.550 -0.002 0.000 0.335 214 Y C -1.698 174.091 175.900 -0.184 0.000 1.116 214 Y CA -1.808 56.224 58.100 -0.113 0.000 1.081 214 Y CB 0.866 39.358 38.460 0.054 0.000 1.297 214 Y HN 0.302 nan 8.280 nan 0.000 0.484 215 W N 2.392 123.946 121.300 0.423 0.000 2.529 215 W HA 0.600 5.260 4.660 -0.001 0.000 0.321 215 W C -1.212 175.495 176.519 0.314 0.000 1.047 215 W CA -0.910 56.617 57.345 0.303 0.000 1.216 215 W CB 2.082 31.629 29.460 0.146 0.000 1.357 215 W HN 0.540 nan 8.180 nan 0.000 0.489 216 L N 5.359 126.906 121.223 0.541 0.000 2.278 216 L HA 0.627 4.966 4.340 -0.002 0.000 0.287 216 L C -0.689 176.221 176.870 0.067 0.000 1.072 216 L CA -0.226 54.760 54.840 0.244 0.000 0.819 216 L CB 0.262 42.447 42.059 0.211 0.000 1.176 216 L HN 0.222 nan 8.230 nan 0.000 0.435 217 V N 4.082 123.866 119.914 -0.218 0.000 3.001 217 V HA 0.869 4.988 4.120 -0.002 0.000 0.314 217 V C -0.108 175.837 176.094 -0.249 0.000 1.099 217 V CA -0.537 61.532 62.300 -0.384 0.000 0.989 217 V CB 1.729 33.003 31.823 -0.915 0.000 1.040 217 V HN 0.927 nan 8.190 nan 0.000 0.434 218 A N 2.178 124.934 122.820 -0.107 0.000 2.303 218 A HA 0.761 5.080 4.320 -0.002 0.000 0.320 218 A C -0.500 177.001 177.584 -0.139 0.000 1.192 218 A CA -0.480 51.490 52.037 -0.112 0.000 0.821 218 A CB 0.792 19.725 19.000 -0.111 0.000 1.188 218 A HN 0.739 nan 8.150 nan 0.000 0.492 219 N N 0.492 119.133 118.700 -0.098 0.000 2.477 219 N HA 0.427 5.166 4.740 -0.002 0.000 0.284 219 N C 0.445 175.812 175.510 -0.239 0.000 1.182 219 N CA 0.023 52.979 53.050 -0.157 0.000 0.949 219 N CB 1.529 39.849 38.487 -0.277 0.000 1.204 219 N HN 0.515 nan 8.380 nan 0.000 0.526 220 S N 0.262 115.790 115.700 -0.287 0.000 2.481 220 S HA 0.237 4.706 4.470 -0.002 0.000 0.243 220 S C -0.380 174.223 174.600 0.004 0.000 1.152 220 S CA -0.629 57.483 58.200 -0.147 0.000 1.168 220 S CB -0.529 62.590 63.200 -0.136 0.000 0.835 220 S HN 0.529 nan 8.310 nan 0.000 0.474 221 W N 2.335 123.420 121.300 -0.359 0.000 2.862 221 W HA 0.517 5.176 4.660 -0.002 0.000 0.426 221 W C 0.680 177.176 176.519 -0.039 0.000 0.950 221 W CA -1.601 55.411 57.345 -0.556 0.000 2.150 221 W CB -1.427 27.567 29.460 -0.777 0.000 1.161 221 W HN 0.421 nan 8.180 nan 0.000 0.696 222 N N -0.316 118.495 118.700 0.185 0.000 6.627 222 N HA -0.229 4.510 4.740 -0.002 0.000 0.413 222 N C 1.094 176.719 175.510 0.191 0.000 0.988 222 N CA 1.843 54.999 53.050 0.176 0.000 1.716 222 N CB -0.676 37.938 38.487 0.212 0.000 0.767 222 N HN 0.099 nan 8.380 nan 0.000 0.427 223 T N -2.266 112.376 114.554 0.146 0.000 3.113 223 T HA 0.003 4.352 4.350 -0.002 0.000 0.256 223 T C 1.022 175.829 174.700 0.178 0.000 1.131 223 T CA 1.489 63.674 62.100 0.143 0.000 1.074 223 T CB -0.225 68.704 68.868 0.103 0.000 0.944 223 T HN 0.561 nan 8.240 nan 0.000 0.516 224 D N -0.897 119.627 120.400 0.207 0.000 2.349 224 D HA 0.032 4.671 4.640 -0.002 0.000 0.215 224 D C 0.358 176.801 176.300 0.239 0.000 1.016 224 D CA -0.561 53.550 54.000 0.185 0.000 0.870 224 D CB -0.435 40.451 40.800 0.144 0.000 0.917 224 D HN 0.673 nan 8.370 nan 0.000 0.524 225 W N 1.603 122.995 121.300 0.154 0.000 2.448 225 W HA 0.464 5.123 4.660 -0.002 0.000 0.339 225 W C 1.104 177.730 176.519 0.179 0.000 1.124 225 W CA 0.900 58.358 57.345 0.188 0.000 1.262 225 W CB 1.156 30.800 29.460 0.306 0.000 1.251 225 W HN 0.238 nan 8.180 nan 0.000 0.597 226 G N 3.202 111.376 108.800 -1.043 0.000 2.582 226 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.288 226 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.288 226 G C -0.286 174.501 174.900 -0.188 0.000 1.247 226 G CA 0.682 45.257 45.100 -0.876 0.000 0.972 226 G HN 0.815 nan 8.290 nan 0.000 0.557 227 D N 2.057 122.524 120.400 0.112 0.000 2.741 227 D HA 0.285 4.924 4.640 -0.002 0.000 0.233 227 D C 1.051 177.504 176.300 0.256 0.000 1.160 227 D CA 0.305 54.399 54.000 0.157 0.000 1.003 227 D CB -1.399 39.538 40.800 0.229 0.000 1.064 227 D HN 0.488 nan 8.370 nan 0.000 0.503 228 N N 1.794 120.611 118.700 0.195 0.000 2.776 228 N HA -0.190 4.549 4.740 -0.002 0.000 0.250 228 N C 0.948 176.605 175.510 0.245 0.000 1.112 228 N CA 0.971 54.157 53.050 0.227 0.000 0.733 228 N CB -1.210 37.428 38.487 0.250 0.000 1.097 228 N HN 0.647 nan 8.380 nan 0.000 0.558 229 G N -1.604 107.367 108.800 0.286 0.000 2.234 229 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.235 229 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.235 229 G C -0.015 175.024 174.900 0.232 0.000 0.997 229 G CA 0.303 45.553 45.100 0.251 0.000 0.623 229 G HN 0.321 nan 8.290 nan 0.000 0.514 230 F N 0.624 120.757 119.950 0.305 0.000 2.450 230 F HA 0.832 5.358 4.527 -0.002 0.000 0.328 230 F C 0.422 176.417 175.800 0.326 0.000 1.068 230 F CA -0.648 57.479 58.000 0.212 0.000 1.007 230 F CB 1.356 40.403 39.000 0.079 0.000 1.251 230 F HN 0.266 nan 8.300 nan 0.000 0.492 231 F N -1.203 118.931 119.950 0.307 0.000 2.711 231 F HA 0.768 5.294 4.527 -0.002 0.000 0.313 231 F C -2.013 173.777 175.800 -0.017 0.000 1.141 231 F CA -1.630 56.346 58.000 -0.039 0.000 0.941 231 F CB 1.505 40.180 39.000 -0.542 0.000 1.349 231 F HN 0.263 nan 8.300 nan 0.000 0.464 232 K N 2.213 122.735 120.400 0.203 0.000 2.324 232 K HA 0.739 5.058 4.320 -0.002 0.000 0.253 232 K C -1.614 175.228 176.600 0.404 0.000 0.932 232 K CA -0.719 55.663 56.287 0.160 0.000 0.799 232 K CB 2.909 35.290 32.500 -0.198 0.000 1.154 232 K HN 0.806 nan 8.250 nan 0.000 0.425 233 I N 2.711 123.554 120.570 0.455 0.000 2.730 233 I HA 0.285 4.454 4.170 -0.002 0.000 0.298 233 I C -1.018 175.359 176.117 0.433 0.000 1.089 233 I CA -1.536 60.062 61.300 0.497 0.000 1.041 233 I CB 1.429 39.698 38.000 0.447 0.000 1.235 233 I HN 0.537 nan 8.210 nan 0.000 0.423 234 L N 6.765 128.202 121.223 0.357 0.000 2.640 234 L HA 0.061 4.400 4.340 -0.002 0.000 0.280 234 L C -0.040 176.933 176.870 0.172 0.000 1.229 234 L CA 1.079 56.025 54.840 0.177 0.000 0.919 234 L CB -0.087 41.946 42.059 -0.043 0.000 1.168 234 L HN 0.675 nan 8.230 nan 0.000 0.496 235 R N 3.545 124.001 120.500 -0.074 0.000 2.664 235 R HA 0.665 5.004 4.340 -0.002 0.000 0.286 235 R C 0.703 176.898 176.300 -0.176 0.000 0.967 235 R CA 0.169 56.070 56.100 -0.331 0.000 0.933 235 R CB 1.220 30.869 30.300 -1.085 0.000 1.146 235 R HN 0.870 nan 8.270 nan 0.000 0.468 236 G N 1.926 110.694 108.800 -0.053 0.000 2.259 236 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.217 236 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.217 236 G C 0.105 175.021 174.900 0.027 0.000 1.001 236 G CA 0.313 45.389 45.100 -0.039 0.000 0.627 236 G HN 0.600 nan 8.290 nan 0.000 0.501 237 Q N 0.507 120.351 119.800 0.073 0.000 2.089 237 Q HA 0.370 4.710 4.340 -0.002 0.000 0.248 237 Q C 0.148 176.239 176.000 0.151 0.000 0.828 237 Q CA 0.352 56.204 55.803 0.083 0.000 1.102 237 Q CB 0.330 29.092 28.738 0.040 0.000 1.221 237 Q HN 0.383 nan 8.270 nan 0.000 0.455 238 D N 2.065 122.579 120.400 0.190 0.000 2.686 238 D HA -0.235 4.404 4.640 -0.002 0.000 0.235 238 D C -0.594 175.856 176.300 0.250 0.000 1.160 238 D CA 0.721 54.842 54.000 0.201 0.000 0.645 238 D CB -1.488 39.394 40.800 0.136 0.000 1.039 238 D HN 0.578 nan 8.370 nan 0.000 0.423 239 H N -0.023 119.147 119.070 0.167 0.000 3.107 239 H HA 0.125 4.680 4.556 -0.001 0.000 0.301 239 H C 1.150 176.598 175.328 0.201 0.000 0.981 239 H CA 0.764 56.913 56.048 0.168 0.000 1.443 239 H CB 0.241 30.102 29.762 0.166 0.000 1.479 239 H HN 0.497 nan 8.280 nan 0.000 0.564 240 C N 3.441 122.744 119.300 0.006 0.000 4.331 240 C HA -0.205 4.254 4.460 -0.002 0.000 0.293 240 C C 1.654 176.750 174.990 0.177 0.000 1.436 240 C CA 0.887 59.967 59.018 0.103 0.000 1.993 240 C CB -2.429 25.410 27.740 0.166 0.000 1.266 240 C HN 1.275 nan 8.230 nan 0.000 0.795 241 G N -0.680 108.209 108.800 0.149 0.000 2.155 241 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.257 241 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.257 241 G C 0.560 175.533 174.900 0.122 0.000 0.983 241 G CA 0.600 45.774 45.100 0.123 0.000 0.676 241 G HN 1.007 nan 8.290 nan 0.000 0.528 242 I N 0.390 121.045 120.570 0.142 0.000 2.264 242 I HA -0.040 4.129 4.170 -0.002 0.000 0.248 242 I C 2.161 178.252 176.117 -0.045 0.000 1.111 242 I CA 2.515 63.851 61.300 0.060 0.000 1.382 242 I CB -0.016 38.004 38.000 0.033 0.000 1.060 242 I HN 0.437 nan 8.210 nan 0.000 0.418 243 E N -0.658 119.556 120.200 0.022 0.000 2.489 243 E HA -0.014 4.335 4.350 -0.002 0.000 0.193 243 E C 1.824 178.418 176.600 -0.009 0.000 1.057 243 E CA 0.697 57.088 56.400 -0.016 0.000 0.866 243 E CB -0.021 29.749 29.700 0.117 0.000 0.916 243 E HN 0.593 nan 8.360 nan 0.000 0.500 244 S N 0.186 115.891 115.700 0.009 0.000 2.503 244 S HA 0.063 4.532 4.470 -0.002 0.000 0.217 244 S C 1.070 175.666 174.600 -0.007 0.000 0.999 244 S CA -0.036 58.170 58.200 0.011 0.000 0.914 244 S CB 0.141 63.360 63.200 0.032 0.000 0.782 244 S HN 0.113 nan 8.310 nan 0.000 0.520 245 E N 1.274 121.461 120.200 -0.022 0.000 3.575 245 E HA 0.302 4.651 4.350 -0.002 0.000 0.201 245 E C -1.310 175.250 176.600 -0.066 0.000 0.999 245 E CA -0.237 56.146 56.400 -0.029 0.000 1.315 245 E CB 1.436 31.134 29.700 -0.003 0.000 1.146 245 E HN 0.160 nan 8.360 nan 0.000 0.453 246 V N 1.609 121.464 119.914 -0.099 0.000 2.521 246 V HA 0.123 4.242 4.120 -0.002 0.000 0.286 246 V C 0.133 176.118 176.094 -0.182 0.000 1.034 246 V CA -0.115 62.096 62.300 -0.150 0.000 1.045 246 V CB 1.203 32.924 31.823 -0.170 0.000 0.974 246 V HN 0.095 nan 8.190 nan 0.000 0.480 247 V N 4.768 124.506 119.914 -0.293 0.000 2.914 247 V HA 1.038 5.157 4.120 -0.002 0.000 0.314 247 V C -0.050 175.454 176.094 -0.983 0.000 1.084 247 V CA 0.371 62.362 62.300 -0.515 0.000 0.963 247 V CB 1.987 33.548 31.823 -0.436 0.000 1.025 247 V HN 1.210 nan 8.190 nan 0.000 0.432 248 A N 3.286 125.308 122.820 -1.329 0.000 2.806 248 A HA 1.057 5.376 4.320 -0.002 0.000 0.310 248 A C -0.143 176.547 177.584 -1.490 0.000 1.169 248 A CA -0.166 50.837 52.037 -1.722 0.000 0.621 248 A CB 0.976 19.493 19.000 -0.804 0.000 1.412 248 A HN 2.389 nan 8.150 nan 0.000 0.576 249 G N -1.334 107.007 108.800 -0.765 0.000 2.325 249 G HA2 0.525 4.484 3.960 -0.002 0.000 0.297 249 G HA3 0.525 4.484 3.960 -0.002 0.000 0.297 249 G C -1.848 173.347 174.900 0.490 0.000 1.448 249 G CA -0.526 44.514 45.100 -0.100 0.000 0.838 249 G HN 0.838 nan 8.290 nan 0.000 0.579 250 I N 1.338 122.215 120.570 0.512 0.000 2.377 250 I HA 0.386 4.556 4.170 -0.002 0.000 0.293 250 I C -2.122 174.258 176.117 0.439 0.000 0.987 250 I CA -2.260 59.336 61.300 0.493 0.000 1.185 250 I CB 1.512 39.764 38.000 0.420 0.000 1.341 250 I HN 0.151 nan 8.210 nan 0.000 0.455 251 P HA 0.250 nan 4.420 nan 0.000 0.274 251 P C -0.374 177.047 177.300 0.203 0.000 1.256 251 P CA -0.568 62.810 63.100 0.463 0.000 0.795 251 P CB 0.634 32.639 31.700 0.509 0.000 1.038 252 R N 0.506 121.097 120.500 0.152 0.000 2.297 252 R HA 0.479 4.818 4.340 -0.002 0.000 0.308 252 R C -0.174 176.174 176.300 0.081 0.000 1.029 252 R CA -0.055 56.092 56.100 0.078 0.000 0.929 252 R CB 0.724 31.068 30.300 0.074 0.000 1.046 252 R HN 0.566 nan 8.270 nan 0.000 0.461 253 T N -0.726 113.835 114.554 0.012 0.000 2.893 253 T HA 0.504 4.853 4.350 -0.002 0.000 0.293 253 T C -0.673 174.017 174.700 -0.016 0.000 1.027 253 T CA -1.010 61.101 62.100 0.018 0.000 0.988 253 T CB 2.400 71.277 68.868 0.016 0.000 1.043 253 T HN 0.305 nan 8.240 nan 0.000 0.461 254 D N 0.000 120.401 120.400 0.002 0.000 6.856 254 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 254 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 254 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 254 D HN 0.000 nan 8.370 nan 0.000 0.683