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 3i6u_1_A DATA FIRST_RESID 89 DATA SEQUENCE TPAPWARLWA LQDGFANLEC VNDNYWFGRD KSCEYCFDEP LLKRTDKYRT DATA SEQUENCE YSKKHFRIFR EVGPKNSYIA YIEDHSGNGT FVNTELVGKG KRRPLNNNSE DATA SEQUENCE IALSLSRNKV FVFFDLTVDD QSVYPKALRD EYIMSKTLGS GACGEVKLAF DATA SEQUENCE ERKTCKKVAI RIISKRKFAI GXXXXXXXXL NVETEIEILK KLNHPCIIKI DATA SEQUENCE KNFFDAEDYY IVLELMEGGE LFDKVVGNKR LKEATCKLYF YQMLLAVQYL DATA SEQUENCE HENGIIHRDL KPENVLLSSQ EEDCLIKITD FGHSKILGXX XXXXXXXXXP DATA SEQUENCE TYLAPEVLVX XXXAGYNRAV DCWSLGVILF ICLSGYPPFS EHRTQVSLKD DATA SEQUENCE QITSGKYNFI PEVWAEVSEK ALDLVKKLLV VDPKARFTTE EALRHPWLQD DATA SEQUENCE EDMKRKFQDL LSE 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 89 T HA 0.000 nan 4.350 nan 0.000 0.228 89 T C 0.000 174.718 174.700 0.030 0.000 1.109 89 T CA 0.000 62.115 62.100 0.026 0.000 1.349 89 T CB 0.000 68.882 68.868 0.023 0.000 0.612 90 P HA 0.776 nan 4.420 nan 0.000 0.282 90 P C -0.464 176.870 177.300 0.056 0.000 1.249 90 P CA -0.296 62.835 63.100 0.051 0.000 0.806 90 P CB 1.087 32.831 31.700 0.073 0.000 0.984 91 A N 3.520 126.371 122.820 0.051 0.000 2.371 91 A HA 0.495 4.815 4.320 0.000 0.000 0.257 91 A C -1.983 175.647 177.584 0.077 0.000 1.089 91 A CA -1.050 51.015 52.037 0.046 0.000 0.794 91 A CB -0.800 18.220 19.000 0.033 0.000 1.029 91 A HN 0.521 nan 8.150 nan 0.000 0.488 92 P HA 0.060 nan 4.420 nan 0.000 0.276 92 P C 0.307 177.618 177.300 0.017 0.000 1.230 92 P CA -0.177 62.907 63.100 -0.026 0.000 0.776 92 P CB 0.495 32.130 31.700 -0.108 0.000 0.888 93 W N 1.773 123.076 121.300 0.005 0.000 3.278 93 W HA 0.617 5.277 4.660 0.000 0.000 0.308 93 W C -0.709 175.814 176.519 0.008 0.000 1.253 93 W CA -0.304 57.040 57.345 -0.001 0.000 1.759 93 W CB -0.261 29.198 29.460 -0.003 0.000 1.093 93 W HN 0.357 nan 8.180 nan 0.000 0.648 94 A N 1.369 123.908 122.820 -0.468 0.000 2.594 94 A HA 0.700 5.020 4.320 0.000 0.000 0.296 94 A C -1.266 176.069 177.584 -0.416 0.000 1.061 94 A CA -0.981 50.773 52.037 -0.471 0.000 0.689 94 A CB 1.308 19.978 19.000 -0.550 0.000 1.280 94 A HN 0.131 nan 8.150 nan 0.000 0.406 95 R N 0.488 120.823 120.500 -0.275 0.000 2.514 95 R HA 0.685 5.025 4.340 0.000 0.000 0.301 95 R C -1.373 174.893 176.300 -0.057 0.000 0.962 95 R CA -0.566 55.454 56.100 -0.133 0.000 0.882 95 R CB 1.703 32.051 30.300 0.080 0.000 1.143 95 R HN 0.623 nan 8.270 nan 0.000 0.452 96 L N 2.329 123.482 121.223 -0.116 0.000 2.307 96 L HA 0.415 4.755 4.340 0.000 0.000 0.284 96 L C -0.783 176.094 176.870 0.012 0.000 1.023 96 L CA -0.353 54.439 54.840 -0.080 0.000 0.810 96 L CB 1.379 43.185 42.059 -0.422 0.000 1.231 96 L HN 0.418 nan 8.230 nan 0.000 0.423 97 W N 3.508 124.907 121.300 0.165 0.000 2.417 97 W HA 0.572 5.233 4.660 0.001 0.000 0.315 97 W C -0.269 176.455 176.519 0.343 0.000 1.045 97 W CA -1.125 56.363 57.345 0.238 0.000 1.221 97 W CB 1.878 31.487 29.460 0.248 0.000 1.309 97 W HN 0.499 nan 8.180 nan 0.000 0.453 98 A N 5.603 128.644 122.820 0.368 0.000 2.492 98 A HA 0.214 4.535 4.320 0.000 0.000 0.254 98 A C 0.537 178.297 177.584 0.294 0.000 1.091 98 A CA 0.199 52.437 52.037 0.336 0.000 0.768 98 A CB 0.565 19.766 19.000 0.335 0.000 1.028 98 A HN 0.800 nan 8.150 nan 0.000 0.498 99 L N 1.225 122.507 121.223 0.100 0.000 2.298 99 L HA 0.052 4.392 4.340 0.000 0.000 0.209 99 L C 0.942 177.859 176.870 0.079 0.000 1.084 99 L CA 0.640 55.534 54.840 0.090 0.000 0.816 99 L CB -0.155 41.906 42.059 0.004 0.000 0.967 99 L HN 0.731 nan 8.230 nan 0.000 0.460 100 Q N 1.276 121.118 119.800 0.070 0.000 2.271 100 Q HA 0.171 4.511 4.340 0.000 0.000 0.258 100 Q C -0.878 175.276 176.000 0.257 0.000 0.936 100 Q CA -0.858 55.045 55.803 0.168 0.000 0.909 100 Q CB 1.529 30.401 28.738 0.223 0.000 1.253 100 Q HN 0.108 nan 8.270 nan 0.000 0.440 101 D N 0.923 121.426 120.400 0.172 0.000 2.472 101 D HA 0.080 4.720 4.640 0.000 0.000 0.237 101 D C 0.787 177.148 176.300 0.101 0.000 1.141 101 D CA 0.659 54.741 54.000 0.137 0.000 0.875 101 D CB 0.717 41.569 40.800 0.086 0.000 1.192 101 D HN 0.822 nan 8.370 nan 0.000 0.450 102 G N 0.459 109.287 108.800 0.047 0.000 2.131 102 G HA2 -0.188 3.772 3.960 0.000 0.000 0.223 102 G HA3 -0.188 3.772 3.960 0.000 0.000 0.223 102 G C -0.306 174.444 174.900 -0.250 0.000 0.990 102 G CA -0.145 44.895 45.100 -0.100 0.000 0.671 102 G HN 0.481 nan 8.290 nan 0.000 0.521 103 F N 0.445 120.450 119.950 0.092 0.000 2.569 103 F HA 0.704 5.231 4.527 0.000 0.000 0.312 103 F C 0.397 176.340 175.800 0.238 0.000 1.109 103 F CA -0.389 57.725 58.000 0.192 0.000 0.919 103 F CB 2.160 41.227 39.000 0.112 0.000 1.211 103 F HN 0.319 nan 8.300 nan 0.000 0.446 104 A N 2.895 126.042 122.820 0.546 0.000 2.316 104 A HA 0.458 4.778 4.320 0.000 0.000 0.284 104 A C -0.499 177.334 177.584 0.416 0.000 1.115 104 A CA -0.663 51.589 52.037 0.358 0.000 0.812 104 A CB 0.227 19.339 19.000 0.186 0.000 1.064 104 A HN 0.887 nan 8.150 nan 0.000 0.489 105 N N 0.051 118.799 118.700 0.079 0.000 2.513 105 N HA 0.356 5.096 4.740 0.000 0.000 0.268 105 N C -0.740 174.706 175.510 -0.106 0.000 1.180 105 N CA -0.212 52.721 53.050 -0.195 0.000 0.948 105 N CB 0.718 38.807 38.487 -0.663 0.000 1.083 105 N HN 0.512 nan 8.380 nan 0.000 0.455 106 L N 1.560 122.678 121.223 -0.175 0.000 2.329 106 L HA 0.347 4.688 4.340 0.000 0.000 0.279 106 L C -0.775 175.922 176.870 -0.288 0.000 1.014 106 L CA -0.480 54.256 54.840 -0.173 0.000 0.814 106 L CB 1.421 43.361 42.059 -0.198 0.000 1.257 106 L HN 0.515 nan 8.230 nan 0.000 0.424 107 E N 4.462 124.502 120.200 -0.267 0.000 2.141 107 E HA 0.255 4.605 4.350 0.000 0.000 0.259 107 E C -1.082 175.303 176.600 -0.358 0.000 0.883 107 E CA -0.591 55.640 56.400 -0.282 0.000 0.744 107 E CB 1.036 30.627 29.700 -0.182 0.000 1.150 107 E HN 0.566 nan 8.360 nan 0.000 0.420 108 C N 3.308 122.263 119.300 -0.574 0.000 2.555 108 C HA 0.094 4.555 4.460 0.000 0.000 0.385 108 C C 1.745 176.481 174.990 -0.423 0.000 1.296 108 C CA -0.315 58.251 59.018 -0.754 0.000 1.757 108 C CB -0.580 26.376 27.740 -1.305 0.000 2.445 108 C HN 0.657 nan 8.230 nan 0.000 0.571 109 V N 3.243 123.238 119.914 0.135 0.000 2.911 109 V HA 0.052 4.173 4.120 0.000 0.000 0.237 109 V C 1.181 177.597 176.094 0.536 0.000 1.156 109 V CA 0.655 63.130 62.300 0.291 0.000 1.180 109 V CB -0.425 31.508 31.823 0.183 0.000 0.932 109 V HN 0.737 nan 8.190 nan 0.000 0.483 110 N N 1.452 120.472 118.700 0.532 0.000 2.371 110 N HA 0.026 4.766 4.740 0.000 0.000 0.243 110 N C 0.322 176.131 175.510 0.498 0.000 1.287 110 N CA 0.061 53.289 53.050 0.296 0.000 0.911 110 N CB 0.683 39.095 38.487 -0.126 0.000 1.142 110 N HN 0.189 nan 8.380 nan 0.000 0.451 111 D N -0.406 120.134 120.400 0.233 0.000 2.317 111 D HA -0.034 4.606 4.640 0.000 0.000 0.211 111 D C 0.023 176.487 176.300 0.274 0.000 0.966 111 D CA 1.162 55.287 54.000 0.209 0.000 0.876 111 D CB 0.181 41.039 40.800 0.096 0.000 0.927 111 D HN 0.430 nan 8.370 nan 0.000 0.519 112 N N -0.282 118.478 118.700 0.101 0.000 2.336 112 N HA 0.071 4.811 4.740 0.000 0.000 0.290 112 N C -1.943 173.426 175.510 -0.236 0.000 1.058 112 N CA -0.277 52.816 53.050 0.073 0.000 0.865 112 N CB 1.284 39.749 38.487 -0.037 0.000 1.581 112 N HN -0.241 nan 8.380 nan 0.000 0.480 113 Y N 1.466 121.852 120.300 0.144 0.000 2.326 113 Y HA 0.385 4.935 4.550 -0.000 0.000 0.329 113 Y C -0.746 175.106 175.900 -0.081 0.000 0.973 113 Y CA -0.696 57.410 58.100 0.010 0.000 1.162 113 Y CB 1.151 39.603 38.460 -0.013 0.000 1.147 113 Y HN 0.390 nan 8.280 nan 0.000 0.456 114 W N 4.171 125.454 121.300 -0.029 0.000 2.351 114 W HA 0.545 5.205 4.660 -0.000 0.000 0.311 114 W C -1.087 175.239 176.519 -0.322 0.000 1.168 114 W CA -0.432 56.872 57.345 -0.069 0.000 1.200 114 W CB 0.701 30.105 29.460 -0.092 0.000 1.221 114 W HN 0.297 nan 8.180 nan 0.000 0.519 115 F N 2.602 122.462 119.950 -0.150 0.000 2.458 115 F HA 0.821 5.348 4.527 0.001 0.000 0.336 115 F C 0.811 176.391 175.800 -0.366 0.000 1.114 115 F CA -0.821 56.948 58.000 -0.385 0.000 0.987 115 F CB 1.596 40.043 39.000 -0.921 0.000 1.130 115 F HN 0.418 nan 8.300 nan 0.000 0.458 116 G N 2.282 110.682 108.800 -0.667 0.000 2.313 116 G HA2 0.198 4.158 3.960 0.000 0.000 0.296 116 G HA3 0.198 4.158 3.960 0.000 0.000 0.296 116 G C -0.196 174.399 174.900 -0.507 0.000 1.356 116 G CA -0.984 43.822 45.100 -0.491 0.000 0.833 116 G HN 0.463 nan 8.290 nan 0.000 0.552 117 R N -0.605 119.876 120.500 -0.033 0.000 2.093 117 R HA 0.045 4.385 4.340 0.000 0.000 0.224 117 R C 0.409 176.730 176.300 0.036 0.000 1.101 117 R CA 0.346 56.513 56.100 0.112 0.000 0.979 117 R CB -0.093 30.281 30.300 0.124 0.000 0.877 117 R HN 0.505 nan 8.270 nan 0.000 0.441 118 D N 1.401 121.788 120.400 -0.022 0.000 2.583 118 D HA -0.080 4.560 4.640 0.000 0.000 0.232 118 D C 0.675 176.939 176.300 -0.059 0.000 1.128 118 D CA 0.665 54.634 54.000 -0.051 0.000 0.859 118 D CB 0.842 41.577 40.800 -0.108 0.000 1.169 118 D HN -0.056 nan 8.370 nan 0.000 0.481 119 K N 0.979 121.353 120.400 -0.043 0.000 2.113 119 K HA -0.171 4.149 4.320 0.000 0.000 0.208 119 K C 1.923 178.483 176.600 -0.066 0.000 1.047 119 K CA 1.520 57.781 56.287 -0.043 0.000 0.928 119 K CB -0.013 32.467 32.500 -0.033 0.000 0.716 119 K HN 0.460 nan 8.250 nan 0.000 0.446 120 S N -0.010 115.635 115.700 -0.092 0.000 2.507 120 S HA -0.061 4.410 4.470 0.000 0.000 0.235 120 S C 0.940 175.473 174.600 -0.112 0.000 0.988 120 S CA 0.106 58.239 58.200 -0.111 0.000 0.944 120 S CB -0.622 62.486 63.200 -0.153 0.000 0.762 120 S HN 0.163 nan 8.310 nan 0.000 0.526 121 C N 2.893 122.128 119.300 -0.110 0.000 2.653 121 C HA 0.290 4.750 4.460 0.000 0.000 0.421 121 C C 1.796 176.761 174.990 -0.041 0.000 1.334 121 C CA -0.394 58.583 59.018 -0.069 0.000 1.885 121 C CB 0.185 27.868 27.740 -0.094 0.000 2.645 121 C HN 0.543 nan 8.230 nan 0.000 0.601 122 E N 0.326 120.530 120.200 0.007 0.000 2.204 122 E HA -0.117 4.234 4.350 0.000 0.000 0.195 122 E C -0.102 176.508 176.600 0.018 0.000 0.990 122 E CA 1.182 57.591 56.400 0.016 0.000 0.821 122 E CB -0.002 29.712 29.700 0.023 0.000 0.750 122 E HN 0.762 nan 8.360 nan 0.000 0.477 123 Y N -0.527 119.615 120.300 -0.264 0.000 2.327 123 Y HA 0.338 4.888 4.550 0.001 0.000 0.325 123 Y C -1.387 174.370 175.900 -0.239 0.000 0.999 123 Y CA -1.291 56.632 58.100 -0.296 0.000 1.195 123 Y CB 1.106 39.154 38.460 -0.687 0.000 1.132 123 Y HN -0.122 nan 8.280 nan 0.000 0.455 124 C N 7.864 127.007 119.300 -0.262 0.000 2.298 124 C HA 0.483 4.943 4.460 0.000 0.000 0.323 124 C C -0.219 174.790 174.990 0.032 0.000 1.284 124 C CA -0.795 58.130 59.018 -0.156 0.000 1.577 124 C CB -1.000 26.678 27.740 -0.103 0.000 2.249 124 C HN 0.889 nan 8.230 nan 0.000 0.497 125 F N 4.840 124.940 119.950 0.250 0.000 2.679 125 F HA 0.174 4.701 4.527 0.000 0.000 0.351 125 F C 0.953 176.917 175.800 0.275 0.000 1.279 125 F CA -0.027 58.151 58.000 0.296 0.000 1.227 125 F CB 0.008 39.306 39.000 0.497 0.000 1.623 125 F HN 0.716 nan 8.300 nan 0.000 0.666 126 D N -0.488 120.038 120.400 0.210 0.000 2.448 126 D HA -0.036 4.604 4.640 0.000 0.000 0.256 126 D C 0.529 176.812 176.300 -0.030 0.000 1.108 126 D CA 0.083 54.146 54.000 0.104 0.000 0.848 126 D CB 0.420 41.257 40.800 0.062 0.000 1.281 126 D HN 0.043 nan 8.370 nan 0.000 0.509 127 E N 1.702 121.868 120.200 -0.058 0.000 2.868 127 E HA -0.081 4.269 4.350 0.000 0.000 0.246 127 E C -1.747 174.769 176.600 -0.141 0.000 0.962 127 E CA -0.489 55.853 56.400 -0.096 0.000 0.955 127 E CB 0.799 30.438 29.700 -0.103 0.000 0.903 127 E HN 0.273 nan 8.360 nan 0.000 0.524 128 P HA -0.177 nan 4.420 nan 0.000 0.224 128 P C 1.332 178.554 177.300 -0.130 0.000 1.142 128 P CA 0.555 63.585 63.100 -0.116 0.000 0.778 128 P CB 0.224 31.881 31.700 -0.072 0.000 0.764 129 L N -0.867 120.280 121.223 -0.127 0.000 1.988 129 L HA -0.093 4.248 4.340 0.000 0.000 0.207 129 L C 2.062 178.828 176.870 -0.173 0.000 1.071 129 L CA 1.680 56.447 54.840 -0.121 0.000 0.744 129 L CB -1.396 40.606 42.059 -0.096 0.000 0.893 129 L HN -0.110 nan 8.230 nan 0.000 0.433 130 L N -0.599 120.477 121.223 -0.244 0.000 2.275 130 L HA -0.161 4.180 4.340 0.000 0.000 0.215 130 L C 2.305 178.880 176.870 -0.492 0.000 1.119 130 L CA 1.576 56.218 54.840 -0.329 0.000 0.790 130 L CB -0.700 41.117 42.059 -0.403 0.000 0.919 130 L HN 0.227 nan 8.230 nan 0.000 0.443 131 K N -0.304 119.765 120.400 -0.551 0.000 2.211 131 K HA -0.143 4.177 4.320 0.000 0.000 0.203 131 K C 1.995 178.381 176.600 -0.356 0.000 1.050 131 K CA 1.335 57.166 56.287 -0.761 0.000 0.945 131 K CB -0.036 32.201 32.500 -0.438 0.000 0.732 131 K HN 0.503 nan 8.250 nan 0.000 0.451 132 R N 0.932 121.315 120.500 -0.195 0.000 2.235 132 R HA -0.032 4.308 4.340 0.000 0.000 0.213 132 R C 0.713 176.994 176.300 -0.033 0.000 1.059 132 R CA 0.872 56.925 56.100 -0.078 0.000 0.997 132 R CB -0.942 29.321 30.300 -0.061 0.000 0.884 132 R HN -0.010 nan 8.270 nan 0.000 0.462 133 T N -1.264 113.263 114.554 -0.046 0.000 2.926 133 T HA -0.050 4.300 4.350 0.000 0.000 0.307 133 T C 0.640 175.385 174.700 0.076 0.000 1.059 133 T CA -0.183 61.928 62.100 0.018 0.000 1.122 133 T CB 1.501 70.386 68.868 0.028 0.000 0.972 133 T HN 0.187 nan 8.240 nan 0.000 0.545 134 D N 0.566 120.989 120.400 0.039 0.000 2.240 134 D HA -0.041 4.600 4.640 0.000 0.000 0.206 134 D C 1.685 177.968 176.300 -0.027 0.000 0.963 134 D CA 0.497 54.510 54.000 0.023 0.000 0.863 134 D CB 0.077 40.882 40.800 0.009 0.000 0.973 134 D HN 0.668 nan 8.370 nan 0.000 0.501 135 K N -0.514 119.850 120.400 -0.061 0.000 2.432 135 K HA -0.145 4.175 4.320 0.000 0.000 0.196 135 K C 1.891 178.160 176.600 -0.551 0.000 1.038 135 K CA 0.156 56.312 56.287 -0.218 0.000 0.986 135 K CB -0.110 32.319 32.500 -0.117 0.000 0.782 135 K HN 0.105 nan 8.250 nan 0.000 0.485 136 Y N 1.566 121.651 120.300 -0.360 0.000 2.165 136 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 136 Y C 1.388 177.175 175.900 -0.189 0.000 1.155 136 Y CA 1.607 59.564 58.100 -0.238 0.000 1.164 136 Y CB 0.113 38.566 38.460 -0.012 0.000 0.978 136 Y HN -0.048 nan 8.280 nan 0.000 0.513 137 R N -0.601 119.764 120.500 -0.226 0.000 2.323 137 R HA 0.007 4.347 4.340 0.000 0.000 0.198 137 R C 1.310 177.510 176.300 -0.166 0.000 0.988 137 R CA 1.153 57.128 56.100 -0.207 0.000 1.041 137 R CB -0.446 29.817 30.300 -0.062 0.000 0.926 137 R HN 0.365 nan 8.270 nan 0.000 0.476 138 T N -0.702 113.682 114.554 -0.284 0.000 3.065 138 T HA 0.059 4.409 4.350 0.000 0.000 0.252 138 T C 0.501 175.241 174.700 0.066 0.000 1.099 138 T CA 0.391 62.406 62.100 -0.142 0.000 1.063 138 T CB -0.045 68.710 68.868 -0.187 0.000 0.948 138 T HN 0.175 nan 8.240 nan 0.000 0.506 139 Y N 1.831 122.237 120.300 0.177 0.000 2.301 139 Y HA 0.442 4.992 4.550 0.000 0.000 0.325 139 Y C 0.889 177.010 175.900 0.367 0.000 1.203 139 Y CA -1.311 57.009 58.100 0.367 0.000 1.255 139 Y CB 0.693 39.346 38.460 0.322 0.000 1.232 139 Y HN -0.062 nan 8.280 nan 0.000 0.501 140 S N 2.327 118.490 115.700 0.771 0.000 2.617 140 S HA 0.076 4.546 4.470 0.000 0.000 0.269 140 S C 1.096 175.872 174.600 0.293 0.000 1.292 140 S CA -1.004 57.423 58.200 0.380 0.000 1.010 140 S CB 1.158 64.501 63.200 0.238 0.000 0.944 140 S HN 0.610 nan 8.310 nan 0.000 0.536 141 K N 1.199 121.683 120.400 0.140 0.000 2.034 141 K HA -0.102 4.218 4.320 0.000 0.000 0.214 141 K C 0.306 176.929 176.600 0.038 0.000 1.051 141 K CA 1.575 57.897 56.287 0.058 0.000 0.931 141 K CB -0.166 32.336 32.500 0.002 0.000 0.715 141 K HN 0.329 nan 8.250 nan 0.000 0.446 142 K N -0.008 120.422 120.400 0.051 0.000 2.527 142 K HA 0.104 4.424 4.320 0.000 0.000 0.240 142 K C 0.091 176.867 176.600 0.294 0.000 0.989 142 K CA -0.115 56.197 56.287 0.041 0.000 0.985 142 K CB 1.139 33.490 32.500 -0.249 0.000 1.221 142 K HN 0.073 nan 8.250 nan 0.000 0.458 143 H N 2.445 121.719 119.070 0.339 0.000 2.320 143 H HA 0.238 4.794 4.556 0.000 0.000 0.309 143 H C -0.133 175.578 175.328 0.638 0.000 1.057 143 H CA 1.561 57.900 56.048 0.484 0.000 1.374 143 H CB 0.355 30.478 29.762 0.602 0.000 1.421 143 H HN 0.439 nan 8.280 nan 0.000 0.532 144 F N -0.908 119.453 119.950 0.684 0.000 2.713 144 F HA 0.482 5.009 4.527 0.001 0.000 0.311 144 F C -1.647 174.424 175.800 0.452 0.000 1.141 144 F CA -1.449 56.855 58.000 0.507 0.000 0.939 144 F CB 1.170 40.376 39.000 0.343 0.000 1.325 144 F HN 0.008 nan 8.300 nan 0.000 0.453 145 R N 2.091 122.785 120.500 0.323 0.000 2.750 145 R HA 0.862 5.202 4.340 0.000 0.000 0.281 145 R C -2.002 174.557 176.300 0.432 0.000 0.972 145 R CA -0.885 55.259 56.100 0.073 0.000 0.912 145 R CB 2.383 32.191 30.300 -0.821 0.000 1.187 145 R HN 0.844 nan 8.270 nan 0.000 0.464 146 I N 3.095 123.971 120.570 0.511 0.000 2.530 146 I HA 0.584 4.754 4.170 0.000 0.000 0.297 146 I C -0.852 175.652 176.117 0.645 0.000 1.011 146 I CA -0.976 60.607 61.300 0.472 0.000 1.107 146 I CB 1.635 39.879 38.000 0.406 0.000 1.285 146 I HN 0.745 nan 8.210 nan 0.000 0.436 147 F N 2.983 123.153 119.950 0.367 0.000 2.741 147 F HA 0.648 5.175 4.527 -0.000 0.000 0.311 147 F C -0.993 174.915 175.800 0.180 0.000 1.149 147 F CA -1.182 57.010 58.000 0.320 0.000 0.930 147 F CB 1.121 40.189 39.000 0.113 0.000 1.312 147 F HN 0.211 nan 8.300 nan 0.000 0.450 148 R N 0.750 121.275 120.500 0.042 0.000 2.553 148 R HA 0.710 5.050 4.340 0.000 0.000 0.263 148 R C -1.185 175.195 176.300 0.133 0.000 1.066 148 R CA -0.842 55.148 56.100 -0.183 0.000 1.135 148 R CB 1.583 31.611 30.300 -0.453 0.000 1.148 148 R HN 0.875 nan 8.270 nan 0.000 0.558 149 E N -0.189 120.055 120.200 0.073 0.000 2.380 149 E HA 0.094 4.444 4.350 0.000 0.000 0.281 149 E C -1.686 174.763 176.600 -0.251 0.000 0.999 149 E CA -0.535 55.873 56.400 0.013 0.000 0.800 149 E CB 2.442 32.228 29.700 0.143 0.000 1.228 149 E HN 0.230 nan 8.360 nan 0.000 0.436 150 V N 2.682 122.357 119.914 -0.397 0.000 2.585 150 V HA 0.460 4.580 4.120 0.000 0.000 0.296 150 V C 0.282 176.210 176.094 -0.278 0.000 1.035 150 V CA 1.046 63.003 62.300 -0.572 0.000 1.084 150 V CB 0.604 32.170 31.823 -0.427 0.000 0.953 150 V HN 0.663 nan 8.190 nan 0.000 0.483 151 G N 6.184 114.832 108.800 -0.253 0.000 2.437 151 G HA2 0.503 4.464 3.960 0.000 0.000 0.319 151 G HA3 0.503 4.464 3.960 0.000 0.000 0.319 151 G C -1.954 172.896 174.900 -0.083 0.000 1.158 151 G CA -1.080 43.956 45.100 -0.107 0.000 0.899 151 G HN 0.610 nan 8.290 nan 0.000 0.502 152 P HA -0.112 nan 4.420 nan 0.000 0.216 152 P C 0.951 178.228 177.300 -0.037 0.000 1.150 152 P CA 1.166 64.244 63.100 -0.038 0.000 0.843 152 P CB 0.338 32.025 31.700 -0.022 0.000 0.787 153 K N 0.558 120.939 120.400 -0.033 0.000 2.765 153 K HA 0.055 4.375 4.320 0.000 0.000 0.246 153 K C 0.334 176.917 176.600 -0.027 0.000 1.254 153 K CA -0.089 56.182 56.287 -0.028 0.000 1.219 153 K CB -1.216 31.272 32.500 -0.020 0.000 1.747 153 K HN 0.134 nan 8.250 nan 0.000 0.372 154 N N -0.181 118.495 118.700 -0.040 0.000 2.644 154 N HA -0.243 4.498 4.740 0.000 0.000 0.248 154 N C -0.588 174.906 175.510 -0.026 0.000 1.150 154 N CA 1.111 54.137 53.050 -0.041 0.000 0.727 154 N CB -1.736 36.743 38.487 -0.013 0.000 1.091 154 N HN 0.311 nan 8.380 nan 0.000 0.556 155 S N -0.877 114.797 115.700 -0.042 0.000 2.641 155 S HA 0.503 4.973 4.470 0.000 0.000 0.261 155 S C -0.235 174.339 174.600 -0.042 0.000 1.257 155 S CA -0.316 57.891 58.200 0.013 0.000 0.983 155 S CB 0.446 63.647 63.200 0.002 0.000 0.990 155 S HN 0.292 nan 8.310 nan 0.000 0.572 156 Y N -0.544 119.729 120.300 -0.044 0.000 2.391 156 Y HA 0.593 5.143 4.550 0.001 0.000 0.341 156 Y C -0.448 175.405 175.900 -0.079 0.000 0.965 156 Y CA -0.812 57.244 58.100 -0.075 0.000 1.067 156 Y CB 1.314 39.699 38.460 -0.126 0.000 1.199 156 Y HN 0.458 nan 8.280 nan 0.000 0.450 157 I N 3.076 123.649 120.570 0.006 0.000 2.436 157 I HA 0.632 4.802 4.170 0.000 0.000 0.289 157 I C -0.349 175.624 176.117 -0.240 0.000 1.010 157 I CA -0.917 60.298 61.300 -0.142 0.000 1.098 157 I CB 1.807 39.660 38.000 -0.246 0.000 1.266 157 I HN 0.688 nan 8.210 nan 0.000 0.434 158 A N 6.456 129.128 122.820 -0.246 0.000 2.320 158 A HA 0.676 4.996 4.320 0.000 0.000 0.287 158 A C -1.255 176.009 177.584 -0.533 0.000 1.181 158 A CA -0.012 51.910 52.037 -0.191 0.000 0.831 158 A CB -0.002 19.128 19.000 0.216 0.000 1.102 158 A HN 0.577 nan 8.150 nan 0.000 0.513 159 Y N 1.060 121.000 120.300 -0.602 0.000 2.509 159 Y HA 0.634 5.184 4.550 0.000 0.000 0.341 159 Y C 0.096 175.656 175.900 -0.567 0.000 1.038 159 Y CA -0.821 56.872 58.100 -0.678 0.000 1.089 159 Y CB 1.782 39.685 38.460 -0.929 0.000 1.241 159 Y HN 0.651 nan 8.280 nan 0.000 0.468 160 I N 1.585 122.063 120.570 -0.153 0.000 2.493 160 I HA 0.446 4.616 4.170 0.000 0.000 0.298 160 I C -1.071 175.116 176.117 0.115 0.000 0.998 160 I CA -0.605 60.683 61.300 -0.020 0.000 1.137 160 I CB 1.621 39.532 38.000 -0.148 0.000 1.310 160 I HN 0.765 nan 8.210 nan 0.000 0.445 161 E N 5.307 125.650 120.200 0.238 0.000 2.244 161 E HA 0.200 4.550 4.350 0.000 0.000 0.260 161 E C -1.660 175.030 176.600 0.149 0.000 0.884 161 E CA -0.735 55.766 56.400 0.167 0.000 0.777 161 E CB 1.185 31.026 29.700 0.235 0.000 1.197 161 E HN 0.496 nan 8.360 nan 0.000 0.416 162 D N 2.304 122.703 120.400 -0.001 0.000 2.264 162 D HA 0.116 4.756 4.640 0.000 0.000 0.250 162 D C -0.181 176.049 176.300 -0.117 0.000 1.113 162 D CA 0.103 54.125 54.000 0.036 0.000 0.871 162 D CB 0.668 41.433 40.800 -0.058 0.000 1.167 162 D HN 0.586 nan 8.370 nan 0.000 0.447 163 H N 1.295 120.483 119.070 0.197 0.000 3.078 163 H HA 0.129 4.686 4.556 0.000 0.000 0.263 163 H C 0.436 175.803 175.328 0.066 0.000 1.177 163 H CA -0.149 56.007 56.048 0.180 0.000 1.128 163 H CB 0.530 30.511 29.762 0.364 0.000 1.623 163 H HN 0.417 nan 8.280 nan 0.000 0.592 164 S N -0.672 115.028 115.700 0.000 0.000 2.641 164 S HA 0.327 4.797 4.470 0.000 0.000 0.261 164 S C 1.488 176.041 174.600 -0.079 0.000 1.257 164 S CA 0.091 58.164 58.200 -0.212 0.000 0.983 164 S CB 1.749 64.455 63.200 -0.824 0.000 0.990 164 S HN 0.248 nan 8.310 nan 0.000 0.572 165 G N -0.300 108.473 108.800 -0.046 0.000 2.748 165 G HA2 0.088 4.049 3.960 0.000 0.000 0.204 165 G HA3 0.088 4.049 3.960 0.000 0.000 0.204 165 G C 0.751 175.667 174.900 0.028 0.000 1.095 165 G CA -0.334 44.770 45.100 0.005 0.000 0.775 165 G HN 0.609 nan 8.290 nan 0.000 0.531 166 N N 0.957 119.700 118.700 0.071 0.000 2.280 166 N HA 0.292 5.032 4.740 0.000 0.000 0.192 166 N C 0.853 176.461 175.510 0.163 0.000 1.109 166 N CA 0.849 53.986 53.050 0.145 0.000 0.855 166 N CB 0.976 39.591 38.487 0.213 0.000 0.974 166 N HN 0.483 nan 8.380 nan 0.000 0.482 167 G N -0.268 108.549 108.800 0.028 0.000 2.784 167 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 167 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 167 G C -0.937 173.947 174.900 -0.026 0.000 1.156 167 G CA -0.875 44.126 45.100 -0.165 0.000 0.757 167 G HN 0.040 nan 8.290 nan 0.000 0.642 168 T N 2.104 116.540 114.554 -0.197 0.000 2.772 168 T HA 0.613 4.963 4.350 0.000 0.000 0.288 168 T C -0.296 174.208 174.700 -0.326 0.000 0.994 168 T CA -0.145 61.898 62.100 -0.096 0.000 0.951 168 T CB 0.612 69.442 68.868 -0.063 0.000 0.933 168 T HN 0.458 nan 8.240 nan 0.000 0.447 169 F N 1.988 121.898 119.950 -0.068 0.000 2.421 169 F HA 0.584 5.111 4.527 0.000 0.000 0.337 169 F C 0.183 175.901 175.800 -0.136 0.000 1.105 169 F CA -1.006 56.946 58.000 -0.080 0.000 1.049 169 F CB 1.324 40.294 39.000 -0.050 0.000 1.139 169 F HN 0.162 nan 8.300 nan 0.000 0.479 170 V N 3.896 123.829 119.914 0.032 0.000 2.407 170 V HA 0.271 4.392 4.120 0.000 0.000 0.291 170 V C -0.402 175.686 176.094 -0.010 0.000 1.018 170 V CA -1.207 61.066 62.300 -0.045 0.000 0.842 170 V CB 1.213 32.967 31.823 -0.116 0.000 0.996 170 V HN 0.842 nan 8.190 nan 0.000 0.426 171 N N 4.064 122.752 118.700 -0.020 0.000 2.714 171 N HA -0.217 4.524 4.740 0.000 0.000 0.253 171 N C 0.891 176.407 175.510 0.009 0.000 1.024 171 N CA 1.328 54.367 53.050 -0.017 0.000 0.726 171 N CB -0.872 37.598 38.487 -0.028 0.000 0.908 171 N HN 1.074 nan 8.380 nan 0.000 0.542 172 T N -2.782 111.790 114.554 0.031 0.000 11.811 172 T HA -0.273 4.077 4.350 0.000 0.000 0.388 172 T C 0.205 175.009 174.700 0.174 0.000 1.661 172 T CA 1.717 63.840 62.100 0.038 0.000 2.701 172 T CB -0.740 68.127 68.868 -0.001 0.000 2.550 172 T HN 0.580 nan 8.240 nan 0.000 0.719 173 E N 1.642 121.931 120.200 0.147 0.000 2.313 173 E HA 0.550 4.900 4.350 0.000 0.000 0.276 173 E C -0.154 176.535 176.600 0.149 0.000 1.031 173 E CA -0.573 55.919 56.400 0.153 0.000 0.857 173 E CB 0.916 30.648 29.700 0.054 0.000 1.040 173 E HN 0.377 nan 8.360 nan 0.000 0.408 174 L N 4.108 125.375 121.223 0.074 0.000 2.410 174 L HA -0.018 4.322 4.340 0.000 0.000 0.273 174 L C 0.516 177.264 176.870 -0.204 0.000 1.152 174 L CA 0.250 54.904 54.840 -0.309 0.000 0.855 174 L CB 0.817 42.665 42.059 -0.352 0.000 1.129 174 L HN 0.543 nan 8.230 nan 0.000 0.463 175 V N 4.483 124.248 119.914 -0.248 0.000 2.283 175 V HA 0.284 4.404 4.120 0.000 0.000 0.243 175 V C 1.164 177.168 176.094 -0.149 0.000 1.039 175 V CA 1.129 63.333 62.300 -0.160 0.000 1.016 175 V CB -1.407 30.328 31.823 -0.147 0.000 0.650 175 V HN 1.195 nan 8.190 nan 0.000 0.449 176 G N 0.195 108.882 108.800 -0.188 0.000 2.587 176 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 176 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 176 G C -0.606 174.222 174.900 -0.120 0.000 1.236 176 G CA -0.256 44.756 45.100 -0.148 0.000 0.820 176 G HN 0.541 nan 8.290 nan 0.000 0.645 177 K N 0.598 120.942 120.400 -0.093 0.000 2.453 177 K HA 0.477 4.798 4.320 0.000 0.000 0.280 177 K C 1.646 178.197 176.600 -0.082 0.000 1.045 177 K CA 1.813 58.057 56.287 -0.071 0.000 1.059 177 K CB 0.069 32.549 32.500 -0.034 0.000 0.901 177 K HN 2.443 nan 8.250 nan 0.000 0.475 178 G N 3.041 111.755 108.800 -0.144 0.000 2.220 178 G HA2 -0.288 3.672 3.960 0.000 0.000 0.269 178 G HA3 -0.288 3.672 3.960 0.000 0.000 0.269 178 G C -0.020 174.789 174.900 -0.151 0.000 0.977 178 G CA 0.548 45.551 45.100 -0.161 0.000 0.634 178 G HN 0.577 nan 8.290 nan 0.000 0.539 179 K N 0.157 120.480 120.400 -0.129 0.000 2.120 179 K HA 0.594 4.914 4.320 0.000 0.000 0.245 179 K C 0.567 177.125 176.600 -0.070 0.000 1.024 179 K CA -0.352 55.886 56.287 -0.082 0.000 0.906 179 K CB 1.166 33.623 32.500 -0.071 0.000 1.051 179 K HN 0.532 nan 8.250 nan 0.000 0.491 180 R N 0.756 121.244 120.500 -0.020 0.000 2.566 180 R HA 0.331 4.671 4.340 0.000 0.000 0.271 180 R C -1.375 174.956 176.300 0.052 0.000 1.071 180 R CA -0.632 55.489 56.100 0.034 0.000 0.915 180 R CB 1.675 32.014 30.300 0.065 0.000 1.228 180 R HN 0.889 nan 8.270 nan 0.000 0.449 181 R N 2.326 122.869 120.500 0.071 0.000 2.710 181 R HA 0.567 4.907 4.340 0.000 0.000 0.270 181 R C -2.954 173.362 176.300 0.027 0.000 1.021 181 R CA -1.889 54.247 56.100 0.060 0.000 0.889 181 R CB 2.049 32.340 30.300 -0.015 0.000 1.243 181 R HN 0.339 nan 8.270 nan 0.000 0.464 182 P HA 0.031 nan 4.420 nan 0.000 0.271 182 P C -0.951 176.186 177.300 -0.272 0.000 1.218 182 P CA -0.409 62.484 63.100 -0.346 0.000 0.780 182 P CB 0.725 32.235 31.700 -0.318 0.000 0.901 183 L N 3.869 124.883 121.223 -0.348 0.000 2.283 183 L HA 0.316 4.656 4.340 0.000 0.000 0.281 183 L C 0.356 177.147 176.870 -0.131 0.000 1.033 183 L CA -0.427 54.206 54.840 -0.345 0.000 0.848 183 L CB -0.788 40.838 42.059 -0.722 0.000 1.226 183 L HN 0.304 nan 8.230 nan 0.000 0.429 184 N N 2.491 121.159 118.700 -0.053 0.000 2.453 184 N HA 0.014 4.754 4.740 0.000 0.000 0.253 184 N C -0.052 175.558 175.510 0.166 0.000 1.252 184 N CA -0.205 52.868 53.050 0.039 0.000 0.917 184 N CB 0.437 38.920 38.487 -0.007 0.000 1.117 184 N HN 0.566 nan 8.380 nan 0.000 0.442 185 N N 1.062 119.837 118.700 0.125 0.000 2.407 185 N HA -0.111 4.629 4.740 0.000 0.000 0.250 185 N C -0.135 175.328 175.510 -0.078 0.000 1.236 185 N CA 0.462 53.538 53.050 0.044 0.000 0.879 185 N CB 0.195 38.704 38.487 0.036 0.000 1.088 185 N HN 0.679 nan 8.380 nan 0.000 0.450 186 N N 0.553 119.044 118.700 -0.348 0.000 2.747 186 N HA -0.223 4.517 4.740 0.000 0.000 0.249 186 N C -1.413 173.933 175.510 -0.274 0.000 1.107 186 N CA 0.916 53.640 53.050 -0.543 0.000 0.707 186 N CB -1.240 37.080 38.487 -0.279 0.000 1.054 186 N HN 0.408 nan 8.380 nan 0.000 0.555 187 S N 0.456 116.073 115.700 -0.137 0.000 2.580 187 S HA 0.196 4.666 4.470 0.000 0.000 0.274 187 S C -0.022 174.525 174.600 -0.089 0.000 1.329 187 S CA -0.394 57.762 58.200 -0.073 0.000 1.036 187 S CB 1.107 64.285 63.200 -0.036 0.000 0.919 187 S HN 0.218 nan 8.310 nan 0.000 0.515 188 E N 1.588 121.742 120.200 -0.077 0.000 2.133 188 E HA 0.325 4.675 4.350 0.000 0.000 0.274 188 E C -0.899 175.656 176.600 -0.075 0.000 0.930 188 E CA -0.270 56.091 56.400 -0.064 0.000 0.770 188 E CB 1.154 30.819 29.700 -0.057 0.000 1.104 188 E HN 0.457 nan 8.360 nan 0.000 0.403 189 I N 2.949 123.469 120.570 -0.083 0.000 2.312 189 I HA 0.310 4.481 4.170 0.000 0.000 0.290 189 I C 0.090 176.112 176.117 -0.158 0.000 1.008 189 I CA -0.285 60.922 61.300 -0.154 0.000 1.226 189 I CB 1.274 39.141 38.000 -0.221 0.000 1.371 189 I HN 0.435 nan 8.210 nan 0.000 0.468 190 A N 7.752 130.524 122.820 -0.081 0.000 2.320 190 A HA 0.926 5.246 4.320 0.000 0.000 0.334 190 A C -0.779 176.846 177.584 0.068 0.000 1.147 190 A CA -0.558 51.452 52.037 -0.044 0.000 0.820 190 A CB 1.083 20.068 19.000 -0.025 0.000 1.218 190 A HN 0.678 nan 8.150 nan 0.000 0.482 191 L N 1.150 122.411 121.223 0.063 0.000 2.385 191 L HA 0.458 4.798 4.340 0.000 0.000 0.273 191 L C 0.910 178.036 176.870 0.426 0.000 0.990 191 L CA -0.384 54.570 54.840 0.191 0.000 0.821 191 L CB 1.848 43.756 42.059 -0.252 0.000 1.279 191 L HN 1.006 nan 8.230 nan 0.000 0.412 192 S N 1.360 117.410 115.700 0.584 0.000 1.891 192 S HA -0.237 4.233 4.470 0.000 0.000 0.224 192 S C -0.003 174.853 174.600 0.427 0.000 0.993 192 S CA 1.464 59.966 58.200 0.503 0.000 1.595 192 S CB -0.917 62.523 63.200 0.401 0.000 2.103 192 S HN 0.535 nan 8.310 nan 0.000 0.555 193 L N 0.407 121.756 121.223 0.209 0.000 2.386 193 L HA 0.534 4.874 4.340 0.000 0.000 0.271 193 L C 1.217 177.708 176.870 -0.632 0.000 0.993 193 L CA 0.081 54.827 54.840 -0.157 0.000 0.819 193 L CB 1.824 43.836 42.059 -0.078 0.000 1.294 193 L HN 0.152 nan 8.230 nan 0.000 0.414 194 S N 1.607 116.536 115.700 -1.286 0.000 2.368 194 S HA -0.188 4.283 4.470 0.000 0.000 0.226 194 S C 2.029 176.352 174.600 -0.463 0.000 1.044 194 S CA 1.623 59.123 58.200 -1.167 0.000 1.062 194 S CB -0.031 62.685 63.200 -0.806 0.000 0.931 194 S HN 0.601 nan 8.310 nan 0.000 0.440 195 R N 1.599 121.914 120.500 -0.308 0.000 2.120 195 R HA 0.030 4.370 4.340 0.000 0.000 0.234 195 R C 1.136 177.360 176.300 -0.126 0.000 1.123 195 R CA 0.554 56.553 56.100 -0.168 0.000 0.975 195 R CB -1.257 28.973 30.300 -0.118 0.000 0.866 195 R HN 0.596 nan 8.270 nan 0.000 0.446 196 N N 2.059 120.686 118.700 -0.122 0.000 3.027 196 N HA -0.038 4.702 4.740 0.000 0.000 0.309 196 N C -0.937 174.516 175.510 -0.094 0.000 1.222 196 N CA 0.064 53.078 53.050 -0.060 0.000 1.187 196 N CB 0.098 38.595 38.487 0.017 0.000 1.458 196 N HN 0.044 nan 8.380 nan 0.000 0.535 197 K N 0.983 121.318 120.400 -0.108 0.000 2.416 197 K HA 0.052 4.372 4.320 0.000 0.000 0.283 197 K C 0.658 177.122 176.600 -0.227 0.000 1.037 197 K CA -0.291 55.914 56.287 -0.137 0.000 0.995 197 K CB 1.670 34.115 32.500 -0.092 0.000 0.938 197 K HN 0.127 nan 8.250 nan 0.000 0.475 198 V N 3.061 122.750 119.914 -0.375 0.000 3.137 198 V HA 0.201 4.321 4.120 0.000 0.000 0.236 198 V C -0.087 175.549 176.094 -0.764 0.000 1.260 198 V CA 0.294 62.129 62.300 -0.775 0.000 1.244 198 V CB 0.141 31.196 31.823 -1.280 0.000 1.016 198 V HN 0.567 nan 8.190 nan 0.000 0.477 199 F N -0.604 119.198 119.950 -0.248 0.000 2.576 199 F HA 0.700 5.227 4.527 0.000 0.000 0.313 199 F C -0.670 175.088 175.800 -0.069 0.000 1.078 199 F CA -1.121 56.794 58.000 -0.142 0.000 0.921 199 F CB 2.438 41.319 39.000 -0.199 0.000 1.232 199 F HN -0.312 nan 8.300 nan 0.000 0.459 200 V N 3.226 123.304 119.914 0.273 0.000 2.409 200 V HA 0.259 4.379 4.120 0.000 0.000 0.291 200 V C -0.824 175.299 176.094 0.048 0.000 1.020 200 V CA -0.817 61.533 62.300 0.085 0.000 0.848 200 V CB 1.576 33.423 31.823 0.041 0.000 0.990 200 V HN 0.541 nan 8.190 nan 0.000 0.430 201 F N 6.035 125.832 119.950 -0.256 0.000 2.404 201 F HA 0.725 5.252 4.527 0.000 0.000 0.345 201 F C -0.939 174.612 175.800 -0.414 0.000 1.110 201 F CA -0.756 57.113 58.000 -0.218 0.000 1.130 201 F CB 0.765 39.653 39.000 -0.186 0.000 1.129 201 F HN 0.352 nan 8.300 nan 0.000 0.500 202 F N 4.310 123.777 119.950 -0.806 0.000 2.477 202 F HA 0.235 4.762 4.527 0.001 0.000 0.335 202 F C -0.253 174.959 175.800 -0.979 0.000 1.130 202 F CA -0.974 56.633 58.000 -0.654 0.000 0.948 202 F CB 1.297 40.131 39.000 -0.277 0.000 1.154 202 F HN 0.408 nan 8.300 nan 0.000 0.439 203 D N 3.091 123.173 120.400 -0.530 0.000 2.351 203 D HA 0.294 4.934 4.640 0.000 0.000 0.251 203 D C 0.560 176.835 176.300 -0.041 0.000 1.137 203 D CA 0.266 54.143 54.000 -0.205 0.000 0.879 203 D CB 0.942 41.792 40.800 0.083 0.000 1.181 203 D HN 0.533 nan 8.370 nan 0.000 0.448 204 L N 2.527 123.762 121.223 0.020 0.000 2.664 204 L HA 0.078 4.419 4.340 0.000 0.000 0.233 204 L C 2.150 179.069 176.870 0.082 0.000 1.113 204 L CA 0.128 54.991 54.840 0.039 0.000 0.896 204 L CB -0.055 42.012 42.059 0.012 0.000 1.163 204 L HN 0.536 nan 8.230 nan 0.000 0.497 205 T N -1.688 112.944 114.554 0.130 0.000 3.228 205 T HA 0.014 4.364 4.350 0.000 0.000 0.261 205 T C 0.708 175.456 174.700 0.079 0.000 1.171 205 T CA 0.013 62.179 62.100 0.110 0.000 1.056 205 T CB -0.674 68.278 68.868 0.140 0.000 0.938 205 T HN -0.034 nan 8.240 nan 0.000 0.539 206 V N 3.794 123.751 119.914 0.072 0.000 2.686 206 V HA 0.146 4.266 4.120 0.000 0.000 0.295 206 V C 0.530 176.662 176.094 0.062 0.000 1.055 206 V CA -0.807 61.531 62.300 0.063 0.000 1.050 206 V CB 0.603 32.461 31.823 0.058 0.000 0.984 206 V HN 0.737 nan 8.190 nan 0.000 0.482 207 D N 3.269 123.713 120.400 0.074 0.000 3.167 207 D HA -0.149 4.491 4.640 0.000 0.000 0.232 207 D C -0.272 176.089 176.300 0.102 0.000 1.231 207 D CA 0.343 54.402 54.000 0.099 0.000 0.845 207 D CB 0.051 40.937 40.800 0.143 0.000 1.157 207 D HN 0.565 nan 8.370 nan 0.000 0.576 208 D N 1.557 122.006 120.400 0.081 0.000 2.193 208 D HA 0.118 4.758 4.640 0.000 0.000 0.249 208 D C 0.878 177.258 176.300 0.133 0.000 1.034 208 D CA -0.550 53.495 54.000 0.074 0.000 0.902 208 D CB 1.391 42.211 40.800 0.033 0.000 1.182 208 D HN 0.154 nan 8.370 nan 0.000 0.436 209 Q N 0.520 120.398 119.800 0.130 0.000 2.167 209 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 209 Q C 1.767 177.875 176.000 0.179 0.000 0.970 209 Q CA 1.201 57.116 55.803 0.186 0.000 0.855 209 Q CB -0.223 28.570 28.738 0.092 0.000 0.911 209 Q HN 0.544 nan 8.270 nan 0.000 0.438 210 S N -1.556 114.186 115.700 0.069 0.000 2.561 210 S HA 0.014 4.484 4.470 0.000 0.000 0.225 210 S C 1.764 176.344 174.600 -0.033 0.000 0.977 210 S CA 0.264 58.478 58.200 0.023 0.000 0.926 210 S CB -0.057 63.147 63.200 0.007 0.000 0.769 210 S HN 0.114 nan 8.310 nan 0.000 0.533 211 V N 0.700 120.542 119.914 -0.121 0.000 2.759 211 V HA 0.020 4.140 4.120 0.000 0.000 0.256 211 V C 0.386 176.282 176.094 -0.331 0.000 1.080 211 V CA 0.980 63.112 62.300 -0.279 0.000 1.101 211 V CB -0.657 30.905 31.823 -0.435 0.000 0.698 211 V HN 0.578 nan 8.190 nan 0.000 0.477 212 Y N 0.418 120.691 120.300 -0.046 0.000 2.403 212 Y HA 0.440 4.990 4.550 0.000 0.000 0.323 212 Y C -1.783 174.013 175.900 -0.173 0.000 1.226 212 Y CA -3.162 54.855 58.100 -0.138 0.000 1.235 212 Y CB 0.053 38.357 38.460 -0.260 0.000 1.248 212 Y HN -0.015 nan 8.280 nan 0.000 0.489 213 P HA -0.056 nan 4.420 nan 0.000 0.265 213 P C 0.237 177.438 177.300 -0.164 0.000 1.193 213 P CA 0.053 63.084 63.100 -0.114 0.000 0.765 213 P CB 1.068 32.676 31.700 -0.154 0.000 0.823 214 K N 2.915 123.256 120.400 -0.099 0.000 2.103 214 K HA -0.176 4.144 4.320 0.000 0.000 0.207 214 K C 1.917 178.429 176.600 -0.146 0.000 1.048 214 K CA 1.644 57.876 56.287 -0.093 0.000 0.930 214 K CB -0.502 31.971 32.500 -0.044 0.000 0.716 214 K HN 0.500 nan 8.250 nan 0.000 0.444 215 A N 1.339 124.064 122.820 -0.158 0.000 1.986 215 A HA -0.205 4.115 4.320 0.000 0.000 0.220 215 A C 2.002 179.319 177.584 -0.446 0.000 1.171 215 A CA 1.532 53.473 52.037 -0.160 0.000 0.640 215 A CB -0.466 18.533 19.000 -0.002 0.000 0.811 215 A HN 0.378 nan 8.150 nan 0.000 0.451 216 L N 0.471 121.232 121.223 -0.770 0.000 2.068 216 L HA -0.063 4.277 4.340 0.000 0.000 0.204 216 L C 2.549 179.215 176.870 -0.340 0.000 1.076 216 L CA 2.238 56.500 54.840 -0.963 0.000 0.753 216 L CB -0.552 40.861 42.059 -1.076 0.000 0.910 216 L HN 0.530 nan 8.230 nan 0.000 0.439 217 R N -1.331 119.017 120.500 -0.254 0.000 2.148 217 R HA -0.058 4.282 4.340 0.000 0.000 0.223 217 R C 1.411 177.661 176.300 -0.083 0.000 1.088 217 R CA 1.179 57.205 56.100 -0.124 0.000 0.985 217 R CB -0.993 29.262 30.300 -0.075 0.000 0.880 217 R HN 0.326 nan 8.270 nan 0.000 0.451 218 D N 1.455 121.797 120.400 -0.097 0.000 2.218 218 D HA -0.123 4.518 4.640 0.000 0.000 0.204 218 D C 1.300 177.548 176.300 -0.086 0.000 0.976 218 D CA 1.172 55.131 54.000 -0.069 0.000 0.853 218 D CB 0.150 40.920 40.800 -0.049 0.000 0.939 218 D HN 0.528 nan 8.370 nan 0.000 0.481 219 E N -1.513 118.620 120.200 -0.112 0.000 2.340 219 E HA 0.046 4.396 4.350 0.000 0.000 0.198 219 E C -0.123 176.191 176.600 -0.476 0.000 0.961 219 E CA 0.175 56.419 56.400 -0.260 0.000 0.905 219 E CB 0.820 30.409 29.700 -0.186 0.000 0.884 219 E HN 0.231 nan 8.360 nan 0.000 0.491 220 Y N -0.348 119.913 120.300 -0.066 0.000 2.581 220 Y HA 0.445 4.995 4.550 0.000 0.000 0.345 220 Y C -0.354 175.511 175.900 -0.059 0.000 1.036 220 Y CA -0.901 57.171 58.100 -0.046 0.000 1.042 220 Y CB 1.615 40.031 38.460 -0.074 0.000 1.289 220 Y HN -0.195 nan 8.280 nan 0.000 0.471 221 I N 3.811 124.491 120.570 0.184 0.000 2.328 221 I HA 0.241 4.411 4.170 0.000 0.000 0.287 221 I C -0.686 175.508 176.117 0.129 0.000 1.012 221 I CA -0.536 60.838 61.300 0.123 0.000 1.195 221 I CB 0.670 38.747 38.000 0.127 0.000 1.350 221 I HN 0.406 nan 8.210 nan 0.000 0.464 222 M N 4.598 124.182 119.600 -0.027 0.000 2.246 222 M HA 0.148 4.629 4.480 0.000 0.000 0.350 222 M C 0.381 176.713 176.300 0.054 0.000 1.406 222 M CA 0.768 56.005 55.300 -0.104 0.000 1.089 222 M CB 0.733 33.080 32.600 -0.421 0.000 1.782 222 M HN 0.574 nan 8.290 nan 0.000 0.457 223 S N 2.566 118.315 115.700 0.080 0.000 2.841 223 S HA 0.502 4.973 4.470 0.000 0.000 0.274 223 S C -0.048 174.609 174.600 0.096 0.000 1.044 223 S CA -0.664 57.625 58.200 0.148 0.000 0.952 223 S CB 0.980 64.349 63.200 0.283 0.000 1.331 223 S HN 0.552 nan 8.310 nan 0.000 0.610 224 K N 2.061 122.518 120.400 0.096 0.000 2.336 224 K HA 0.181 4.501 4.320 0.000 0.000 0.262 224 K C -0.156 176.473 176.600 0.048 0.000 0.992 224 K CA 0.265 56.594 56.287 0.071 0.000 0.927 224 K CB -0.177 32.363 32.500 0.066 0.000 0.956 224 K HN 0.572 nan 8.250 nan 0.000 0.495 225 T N 2.529 117.112 114.554 0.049 0.000 2.870 225 T HA 0.073 4.424 4.350 0.000 0.000 0.300 225 T C 1.233 175.944 174.700 0.018 0.000 0.989 225 T CA -0.403 61.719 62.100 0.036 0.000 1.139 225 T CB 0.468 69.360 68.868 0.041 0.000 0.920 225 T HN 0.206 nan 8.240 nan 0.000 0.537 226 L N 2.390 123.615 121.223 0.004 0.000 2.513 226 L HA 0.442 4.782 4.340 0.000 0.000 0.222 226 L C 1.348 178.212 176.870 -0.010 0.000 1.096 226 L CA 0.886 55.721 54.840 -0.008 0.000 0.857 226 L CB -0.699 41.345 42.059 -0.025 0.000 1.026 226 L HN 0.963 nan 8.230 nan 0.000 0.469 227 G N -1.640 107.156 108.800 -0.007 0.000 2.320 227 G HA2 0.336 4.296 3.960 0.000 0.000 0.297 227 G HA3 0.336 4.296 3.960 0.000 0.000 0.297 227 G C -1.453 173.442 174.900 -0.008 0.000 1.344 227 G CA -0.101 44.992 45.100 -0.012 0.000 0.851 227 G HN -0.006 nan 8.290 nan 0.000 0.567 228 S N -0.251 115.442 115.700 -0.012 0.000 2.594 228 S HA 0.757 5.227 4.470 0.000 0.000 0.322 228 S C 0.607 175.199 174.600 -0.015 0.000 1.085 228 S CA 0.299 58.493 58.200 -0.009 0.000 1.116 228 S CB 1.183 64.379 63.200 -0.006 0.000 0.979 228 S HN 1.708 nan 8.310 nan 0.000 0.465 229 G N 1.448 110.241 108.800 -0.013 0.000 2.510 229 G HA2 0.576 4.536 3.960 0.000 0.000 0.280 229 G HA3 0.576 4.536 3.960 0.000 0.000 0.280 229 G C 0.930 175.828 174.900 -0.004 0.000 1.386 229 G CA -0.538 44.553 45.100 -0.016 0.000 1.047 229 G HN 1.045 nan 8.290 nan 0.000 0.527 230 A N -1.750 121.071 122.820 0.002 0.000 2.168 230 A HA 0.063 4.383 4.320 0.000 0.000 0.215 230 A C 2.165 179.767 177.584 0.030 0.000 1.152 230 A CA 1.709 53.756 52.037 0.017 0.000 0.716 230 A CB -0.761 18.252 19.000 0.021 0.000 0.794 230 A HN 0.632 nan 8.150 nan 0.000 0.465 231 C N -2.669 116.649 119.300 0.030 0.000 2.543 231 C HA 0.569 5.029 4.460 0.000 0.000 0.289 231 C C 1.677 176.682 174.990 0.025 0.000 1.368 231 C CA 1.433 60.480 59.018 0.049 0.000 1.778 231 C CB -0.016 27.760 27.740 0.061 0.000 2.155 231 C HN 0.787 nan 8.230 nan 0.000 0.529 232 G N -0.425 108.381 108.800 0.010 0.000 2.579 232 G HA2 0.177 4.137 3.960 0.000 0.000 0.080 232 G HA3 0.177 4.137 3.960 0.000 0.000 0.080 232 G C -1.586 173.314 174.900 -0.000 0.000 1.040 232 G CA -0.493 44.604 45.100 -0.005 0.000 1.118 232 G HN 0.365 nan 8.290 nan 0.000 0.485 233 E N 0.089 120.291 120.200 0.003 0.000 2.229 233 E HA 0.452 4.802 4.350 0.000 0.000 0.283 233 E C -0.792 175.822 176.600 0.023 0.000 1.030 233 E CA -0.364 56.047 56.400 0.019 0.000 0.836 233 E CB 2.428 32.154 29.700 0.042 0.000 1.068 233 E HN 0.458 nan 8.360 nan 0.000 0.401 234 V N 4.741 124.662 119.914 0.012 0.000 2.370 234 V HA 0.341 4.461 4.120 0.000 0.000 0.283 234 V C -0.877 175.220 176.094 0.005 0.000 1.023 234 V CA -0.315 61.987 62.300 0.004 0.000 0.857 234 V CB 0.848 32.659 31.823 -0.020 0.000 0.985 234 V HN 0.564 nan 8.190 nan 0.000 0.443 235 K N 5.066 125.469 120.400 0.005 0.000 2.267 235 K HA 0.554 4.875 4.320 0.000 0.000 0.246 235 K C -1.029 175.538 176.600 -0.055 0.000 0.954 235 K CA -0.985 55.300 56.287 -0.003 0.000 0.824 235 K CB 2.177 34.694 32.500 0.029 0.000 1.167 235 K HN 0.641 nan 8.250 nan 0.000 0.431 236 L N 1.825 123.010 121.223 -0.064 0.000 2.426 236 L HA 0.427 4.767 4.340 0.000 0.000 0.271 236 L C -0.736 176.032 176.870 -0.170 0.000 1.169 236 L CA 0.700 55.454 54.840 -0.144 0.000 0.836 236 L CB 0.774 42.753 42.059 -0.133 0.000 1.112 236 L HN 0.802 nan 8.230 nan 0.000 0.465 237 A N 3.690 126.336 122.820 -0.290 0.000 2.569 237 A HA 0.824 5.145 4.320 0.000 0.000 0.290 237 A C -1.666 175.701 177.584 -0.362 0.000 1.136 237 A CA -0.506 51.416 52.037 -0.191 0.000 0.710 237 A CB 0.961 19.888 19.000 -0.122 0.000 1.303 237 A HN 0.508 nan 8.150 nan 0.000 0.413 238 F N 0.446 120.460 119.950 0.107 0.000 2.556 238 F HA 0.392 4.919 4.527 0.000 0.000 0.314 238 F C 0.311 176.193 175.800 0.136 0.000 1.106 238 F CA -0.337 57.727 58.000 0.106 0.000 0.911 238 F CB 2.083 41.110 39.000 0.044 0.000 1.190 238 F HN 0.604 nan 8.300 nan 0.000 0.448 239 E N 3.257 123.607 120.200 0.250 0.000 2.415 239 E HA 0.062 4.413 4.350 0.000 0.000 0.260 239 E C 0.907 177.511 176.600 0.007 0.000 1.016 239 E CA -0.071 56.337 56.400 0.013 0.000 0.924 239 E CB 0.673 30.368 29.700 -0.008 0.000 0.961 239 E HN 0.575 nan 8.360 nan 0.000 0.459 240 R N 2.786 123.237 120.500 -0.081 0.000 2.140 240 R HA -0.245 4.095 4.340 0.000 0.000 0.250 240 R C 1.370 177.652 176.300 -0.030 0.000 1.150 240 R CA 1.767 57.840 56.100 -0.045 0.000 0.966 240 R CB -0.048 30.206 30.300 -0.076 0.000 0.869 240 R HN 0.420 nan 8.270 nan 0.000 0.445 241 K N -1.301 119.077 120.400 -0.036 0.000 2.286 241 K HA 0.013 4.333 4.320 0.000 0.000 0.203 241 K C 2.129 178.725 176.600 -0.007 0.000 1.078 241 K CA 1.011 57.284 56.287 -0.024 0.000 0.957 241 K CB 0.176 32.657 32.500 -0.031 0.000 1.018 241 K HN 0.183 nan 8.250 nan 0.000 0.484 242 T N -1.106 113.448 114.554 0.001 0.000 2.867 242 T HA -0.183 4.167 4.350 0.000 0.000 0.268 242 T C 1.528 176.257 174.700 0.048 0.000 1.057 242 T CA 1.035 63.147 62.100 0.020 0.000 1.136 242 T CB -0.569 68.312 68.868 0.022 0.000 0.874 242 T HN 0.345 nan 8.240 nan 0.000 0.466 243 C N 1.169 120.514 119.300 0.076 0.000 4.417 243 C HA -0.149 4.311 4.460 0.000 0.000 0.284 243 C C 0.480 175.621 174.990 0.251 0.000 1.379 243 C CA 0.383 59.487 59.018 0.145 0.000 1.918 243 C CB -2.661 25.112 27.740 0.055 0.000 1.280 243 C HN 0.899 nan 8.230 nan 0.000 0.783 244 K N 1.160 121.667 120.400 0.179 0.000 2.350 244 K HA 0.322 4.642 4.320 0.000 0.000 0.279 244 K C 0.364 177.030 176.600 0.110 0.000 1.027 244 K CA 0.028 56.400 56.287 0.141 0.000 0.969 244 K CB 0.473 33.024 32.500 0.085 0.000 0.954 244 K HN 0.544 nan 8.250 nan 0.000 0.474 245 K N 2.491 122.889 120.400 -0.003 0.000 2.401 245 K HA 0.126 4.446 4.320 0.000 0.000 0.278 245 K C -0.308 176.214 176.600 -0.131 0.000 1.018 245 K CA -0.450 55.688 56.287 -0.250 0.000 0.981 245 K CB 0.832 33.190 32.500 -0.236 0.000 0.933 245 K HN 0.438 nan 8.250 nan 0.000 0.477 246 V N -1.679 118.133 119.914 -0.170 0.000 3.114 246 V HA 0.795 4.915 4.120 0.000 0.000 0.308 246 V C -1.036 174.973 176.094 -0.142 0.000 1.168 246 V CA -1.270 60.977 62.300 -0.087 0.000 1.015 246 V CB 1.869 33.695 31.823 0.005 0.000 1.050 246 V HN 0.772 nan 8.190 nan 0.000 0.433 247 A N 3.471 126.230 122.820 -0.103 0.000 2.276 247 A HA 0.885 5.205 4.320 0.000 0.000 0.316 247 A C -0.484 177.045 177.584 -0.092 0.000 1.229 247 A CA -0.615 51.363 52.037 -0.099 0.000 0.851 247 A CB 0.356 19.313 19.000 -0.073 0.000 1.165 247 A HN 0.907 nan 8.150 nan 0.000 0.513 248 I N 3.090 123.605 120.570 -0.092 0.000 2.382 248 I HA 0.348 4.519 4.170 0.000 0.000 0.286 248 I C 0.320 176.448 176.117 0.019 0.000 1.002 248 I CA -0.596 60.672 61.300 -0.053 0.000 1.135 248 I CB 1.596 39.534 38.000 -0.105 0.000 1.288 248 I HN 0.880 nan 8.210 nan 0.000 0.448 249 R N 7.015 127.543 120.500 0.048 0.000 2.368 249 R HA 0.757 5.098 4.340 0.000 0.000 0.302 249 R C -1.334 175.001 176.300 0.058 0.000 1.002 249 R CA -0.431 55.700 56.100 0.051 0.000 0.929 249 R CB 1.212 31.536 30.300 0.041 0.000 1.073 249 R HN 0.526 nan 8.270 nan 0.000 0.464 250 I N 4.832 125.406 120.570 0.007 0.000 2.382 250 I HA 0.375 4.546 4.170 0.000 0.000 0.286 250 I C -0.340 175.725 176.117 -0.087 0.000 1.002 250 I CA -0.885 60.334 61.300 -0.134 0.000 1.135 250 I CB 1.577 39.493 38.000 -0.140 0.000 1.288 250 I HN 0.659 nan 8.210 nan 0.000 0.448 251 I N 5.388 125.925 120.570 -0.056 0.000 2.530 251 I HA 0.445 4.616 4.170 0.000 0.000 0.297 251 I C 0.257 176.357 176.117 -0.028 0.000 1.011 251 I CA -0.251 61.067 61.300 0.029 0.000 1.107 251 I CB 1.772 39.887 38.000 0.192 0.000 1.285 251 I HN 0.688 nan 8.210 nan 0.000 0.436 252 S N 5.233 120.873 115.700 -0.101 0.000 2.489 252 S HA 0.323 4.793 4.470 0.000 0.000 0.277 252 S C 0.583 175.035 174.600 -0.246 0.000 1.230 252 S CA -0.572 57.522 58.200 -0.178 0.000 1.053 252 S CB 1.609 64.700 63.200 -0.182 0.000 0.955 252 S HN 0.795 nan 8.310 nan 0.000 0.488 253 K N 1.745 122.027 120.400 -0.197 0.000 2.288 253 K HA 0.053 4.373 4.320 0.000 0.000 0.201 253 K C 2.127 178.643 176.600 -0.139 0.000 1.048 253 K CA 0.544 56.771 56.287 -0.101 0.000 0.956 253 K CB -0.100 32.299 32.500 -0.168 0.000 0.746 253 K HN 0.551 nan 8.250 nan 0.000 0.461 254 R N 1.205 121.597 120.500 -0.180 0.000 2.152 254 R HA -0.052 4.288 4.340 0.000 0.000 0.232 254 R C 1.729 177.893 176.300 -0.226 0.000 1.117 254 R CA 1.324 57.336 56.100 -0.148 0.000 0.981 254 R CB -0.015 30.213 30.300 -0.120 0.000 0.870 254 R HN 0.002 nan 8.270 nan 0.000 0.451 255 K N -0.694 119.433 120.400 -0.455 0.000 2.147 255 K HA -0.129 4.191 4.320 0.000 0.000 0.205 255 K C 0.474 176.784 176.600 -0.484 0.000 1.049 255 K CA 1.317 57.269 56.287 -0.558 0.000 0.936 255 K CB 0.054 32.081 32.500 -0.788 0.000 0.722 255 K HN 0.249 nan 8.250 nan 0.000 0.446 256 F N -1.279 118.689 119.950 0.029 0.000 2.653 256 F HA 0.321 4.849 4.527 0.000 0.000 0.304 256 F C 1.500 177.315 175.800 0.024 0.000 1.092 256 F CA -0.278 57.741 58.000 0.032 0.000 1.279 256 F CB 0.012 39.042 39.000 0.050 0.000 1.044 256 F HN -0.158 nan 8.300 nan 0.000 0.564 257 A N 0.653 123.535 122.820 0.103 0.000 2.248 257 A HA -0.006 4.314 4.320 0.000 0.000 0.210 257 A C 2.027 179.649 177.584 0.063 0.000 1.174 257 A CA 1.039 53.125 52.037 0.081 0.000 0.750 257 A CB -0.975 18.038 19.000 0.023 0.000 0.780 257 A HN 0.529 nan 8.150 nan 0.000 0.478 258 I N -1.137 119.471 120.570 0.063 0.000 2.233 258 I HA 0.122 4.293 4.170 0.000 0.000 0.243 258 I C 1.438 177.586 176.117 0.053 0.000 1.093 258 I CA 1.150 62.478 61.300 0.047 0.000 1.380 258 I CB -0.219 37.805 38.000 0.040 0.000 1.067 258 I HN 0.455 nan 8.210 nan 0.000 0.413 269 N N 0.132 118.794 118.700 -0.064 0.000 2.336 269 N HA 0.066 4.806 4.740 0.000 0.000 0.177 269 N C 1.515 176.910 175.510 -0.193 0.000 1.018 269 N CA 1.507 54.471 53.050 -0.144 0.000 0.878 269 N CB 0.069 38.424 38.487 -0.220 0.000 0.997 269 N HN 0.207 nan 8.380 nan 0.000 0.433 270 V N 1.428 121.179 119.914 -0.271 0.000 2.515 270 V HA -0.115 4.005 4.120 0.000 0.000 0.250 270 V C 2.310 178.160 176.094 -0.407 0.000 1.058 270 V CA 1.228 63.289 62.300 -0.398 0.000 1.064 270 V CB -0.413 31.010 31.823 -0.667 0.000 0.675 270 V HN 0.290 nan 8.190 nan 0.000 0.461 271 E N 0.877 120.901 120.200 -0.294 0.000 2.070 271 E HA -0.239 4.111 4.350 0.000 0.000 0.197 271 E C 2.275 178.710 176.600 -0.274 0.000 1.004 271 E CA 2.298 58.531 56.400 -0.278 0.000 0.805 271 E CB -0.221 29.463 29.700 -0.027 0.000 0.744 271 E HN 0.668 nan 8.360 nan 0.000 0.451 272 T N 0.888 115.331 114.554 -0.185 0.000 2.821 272 T HA -0.108 4.242 4.350 0.000 0.000 0.267 272 T C 1.727 176.319 174.700 -0.180 0.000 1.046 272 T CA 1.006 63.016 62.100 -0.151 0.000 1.139 272 T CB -0.110 68.695 68.868 -0.104 0.000 0.871 272 T HN 0.203 nan 8.240 nan 0.000 0.454 273 E N 0.758 120.830 120.200 -0.213 0.000 2.106 273 E HA -0.113 4.237 4.350 0.000 0.000 0.192 273 E C 2.156 178.609 176.600 -0.244 0.000 0.984 273 E CA 0.763 57.038 56.400 -0.208 0.000 0.806 273 E CB -0.055 29.514 29.700 -0.218 0.000 0.750 273 E HN 0.298 nan 8.360 nan 0.000 0.458 274 I N 1.812 122.169 120.570 -0.354 0.000 2.163 274 I HA -0.247 3.924 4.170 0.000 0.000 0.243 274 I C 2.262 178.217 176.117 -0.270 0.000 1.085 274 I CA 1.252 62.311 61.300 -0.401 0.000 1.347 274 I CB -1.109 36.430 38.000 -0.769 0.000 1.044 274 I HN 0.128 nan 8.210 nan 0.000 0.408 275 E N 0.536 120.591 120.200 -0.242 0.000 2.160 275 E HA -0.176 4.174 4.350 0.000 0.000 0.195 275 E C 2.336 178.881 176.600 -0.092 0.000 0.991 275 E CA 0.990 57.302 56.400 -0.147 0.000 0.810 275 E CB -0.219 29.407 29.700 -0.122 0.000 0.742 275 E HN 0.511 nan 8.360 nan 0.000 0.466 276 I N 0.628 121.141 120.570 -0.094 0.000 2.202 276 I HA -0.267 3.903 4.170 0.000 0.000 0.242 276 I C 2.312 178.418 176.117 -0.018 0.000 1.091 276 I CA 0.857 62.125 61.300 -0.054 0.000 1.368 276 I CB -0.195 37.770 38.000 -0.060 0.000 1.058 276 I HN 0.046 nan 8.210 nan 0.000 0.410 277 L N 0.271 121.476 121.223 -0.031 0.000 2.201 277 L HA -0.193 4.147 4.340 0.000 0.000 0.212 277 L C 2.468 179.366 176.870 0.047 0.000 1.105 277 L CA 1.155 56.016 54.840 0.035 0.000 0.775 277 L CB -0.596 41.438 42.059 -0.042 0.000 0.913 277 L HN 0.193 nan 8.230 nan 0.000 0.440 278 K N 0.224 120.619 120.400 -0.010 0.000 2.155 278 K HA -0.115 4.205 4.320 0.000 0.000 0.203 278 K C 2.026 178.645 176.600 0.032 0.000 1.052 278 K CA 0.804 57.094 56.287 0.005 0.000 0.948 278 K CB 0.247 32.726 32.500 -0.035 0.000 0.728 278 K HN 0.049 nan 8.250 nan 0.000 0.448 279 K N 0.677 121.095 120.400 0.030 0.000 2.288 279 K HA 0.014 4.334 4.320 0.000 0.000 0.201 279 K C 0.495 177.149 176.600 0.089 0.000 1.048 279 K CA 0.369 56.682 56.287 0.044 0.000 0.956 279 K CB -0.235 32.281 32.500 0.026 0.000 0.746 279 K HN 0.206 nan 8.250 nan 0.000 0.461 280 L N 2.345 123.643 121.223 0.125 0.000 2.540 280 L HA -0.075 4.265 4.340 0.000 0.000 0.276 280 L C 0.278 177.242 176.870 0.156 0.000 1.212 280 L CA 0.114 55.085 54.840 0.219 0.000 0.893 280 L CB -0.157 42.049 42.059 0.246 0.000 1.138 280 L HN 0.037 nan 8.230 nan 0.000 0.491 281 N N 2.542 121.345 118.700 0.172 0.000 2.648 281 N HA 0.253 4.993 4.740 0.000 0.000 0.261 281 N C -1.366 174.054 175.510 -0.150 0.000 1.138 281 N CA -0.349 52.718 53.050 0.028 0.000 0.804 281 N CB 0.411 38.936 38.487 0.064 0.000 1.237 281 N HN 0.498 nan 8.380 nan 0.000 0.532 282 H N 3.116 121.944 119.070 -0.404 0.000 2.947 282 H HA 0.345 4.901 4.556 0.000 0.000 0.354 282 H C -2.293 172.883 175.328 -0.253 0.000 1.085 282 H CA -1.431 54.305 56.048 -0.519 0.000 1.253 282 H CB 2.604 31.657 29.762 -1.180 0.000 1.757 282 H HN 0.259 nan 8.280 nan 0.000 0.523 283 P HA -0.031 nan 4.420 nan 0.000 0.225 283 P C 0.739 178.111 177.300 0.120 0.000 1.148 283 P CA 0.671 63.729 63.100 -0.070 0.000 0.779 283 P CB 0.118 31.747 31.700 -0.118 0.000 0.780 284 C N -0.389 119.127 119.300 0.361 0.000 2.780 284 C HA 0.325 4.786 4.460 0.000 0.000 0.287 284 C C 0.818 175.839 174.990 0.050 0.000 1.288 284 C CA -0.374 58.751 59.018 0.177 0.000 1.713 284 C CB -0.897 26.917 27.740 0.125 0.000 1.955 284 C HN 0.079 nan 8.230 nan 0.000 0.613 285 I N 1.357 121.963 120.570 0.061 0.000 2.474 285 I HA 0.350 4.520 4.170 0.000 0.000 0.294 285 I C 0.203 176.401 176.117 0.134 0.000 1.005 285 I CA -1.128 60.211 61.300 0.064 0.000 1.113 285 I CB 0.869 38.834 38.000 -0.058 0.000 1.289 285 I HN -0.092 nan 8.210 nan 0.000 0.436 286 I N 5.490 126.185 120.570 0.207 0.000 2.741 286 I HA -0.061 4.110 4.170 0.000 0.000 0.288 286 I C 0.922 177.143 176.117 0.174 0.000 1.192 286 I CA 0.233 61.625 61.300 0.154 0.000 1.426 286 I CB -0.077 37.986 38.000 0.104 0.000 1.367 286 I HN 0.339 nan 8.210 nan 0.000 0.563 287 K N 7.462 127.927 120.400 0.108 0.000 2.249 287 K HA 0.360 4.680 4.320 0.000 0.000 0.280 287 K C -0.149 176.510 176.600 0.099 0.000 1.033 287 K CA -0.515 55.832 56.287 0.099 0.000 0.946 287 K CB 1.323 33.862 32.500 0.064 0.000 1.005 287 K HN 0.457 nan 8.250 nan 0.000 0.469 288 I N 4.047 124.678 120.570 0.102 0.000 2.260 288 I HA 0.013 4.184 4.170 0.000 0.000 0.297 288 I C 1.607 177.767 176.117 0.073 0.000 1.143 288 I CA 0.016 61.368 61.300 0.087 0.000 1.271 288 I CB 0.342 38.380 38.000 0.064 0.000 1.461 288 I HN 0.532 nan 8.210 nan 0.000 0.530 289 K N 3.502 123.948 120.400 0.077 0.000 2.148 289 K HA -0.066 4.254 4.320 0.000 0.000 0.204 289 K C 0.667 177.323 176.600 0.092 0.000 1.050 289 K CA 1.058 57.396 56.287 0.085 0.000 0.942 289 K CB 0.240 32.800 32.500 0.099 0.000 0.724 289 K HN 0.546 nan 8.250 nan 0.000 0.446 290 N N -1.911 116.842 118.700 0.089 0.000 3.185 290 N HA 0.208 4.948 4.740 0.000 0.000 0.238 290 N C -2.205 173.349 175.510 0.074 0.000 1.451 290 N CA -0.654 52.427 53.050 0.052 0.000 0.888 290 N CB 1.068 39.614 38.487 0.098 0.000 1.413 290 N HN -0.078 nan 8.380 nan 0.000 0.511 291 F N 1.373 121.147 119.950 -0.293 0.000 2.604 291 F HA 0.672 5.200 4.527 0.001 0.000 0.316 291 F C -1.940 173.618 175.800 -0.402 0.000 1.136 291 F CA -0.539 57.338 58.000 -0.204 0.000 0.989 291 F CB 0.819 39.758 39.000 -0.102 0.000 1.258 291 F HN 0.371 nan 8.300 nan 0.000 0.451 292 F N 3.446 122.999 119.950 -0.662 0.000 2.593 292 F HA 0.476 5.003 4.527 0.001 0.000 0.320 292 F C -0.717 174.749 175.800 -0.556 0.000 1.060 292 F CA -0.752 56.977 58.000 -0.452 0.000 0.940 292 F CB 1.839 40.762 39.000 -0.129 0.000 1.268 292 F HN 0.337 nan 8.300 nan 0.000 0.475 293 D N 1.258 121.673 120.400 0.026 0.000 2.479 293 D HA 0.613 5.253 4.640 0.000 0.000 0.246 293 D C -0.979 175.386 176.300 0.107 0.000 1.336 293 D CA 0.134 54.174 54.000 0.067 0.000 0.967 293 D CB 1.592 42.482 40.800 0.150 0.000 1.275 293 D HN 0.670 nan 8.370 nan 0.000 0.577 294 A N 3.292 126.174 122.820 0.102 0.000 3.884 294 A HA 0.459 4.779 4.320 0.000 0.000 0.170 294 A C 0.957 178.536 177.584 -0.009 0.000 0.825 294 A CA -0.169 51.916 52.037 0.079 0.000 0.978 294 A CB 0.240 19.330 19.000 0.150 0.000 1.566 294 A HN 0.315 nan 8.150 nan 0.000 0.770 295 E N 0.832 121.038 120.200 0.010 0.000 2.265 295 E HA -0.027 4.323 4.350 0.000 0.000 0.196 295 E C -0.493 176.031 176.600 -0.126 0.000 0.996 295 E CA 1.271 57.642 56.400 -0.048 0.000 0.832 295 E CB 0.031 29.719 29.700 -0.020 0.000 0.756 295 E HN 0.449 nan 8.360 nan 0.000 0.491 296 D N -1.645 118.685 120.400 -0.117 0.000 2.423 296 D HA 0.182 4.822 4.640 0.000 0.000 0.235 296 D C -0.891 175.214 176.300 -0.324 0.000 1.011 296 D CA -0.658 53.170 54.000 -0.287 0.000 0.963 296 D CB 0.954 41.508 40.800 -0.410 0.000 1.349 296 D HN -0.117 nan 8.370 nan 0.000 0.508 297 Y N 0.630 120.825 120.300 -0.175 0.000 2.327 297 Y HA 0.272 4.823 4.550 0.000 0.000 0.336 297 Y C -0.257 175.470 175.900 -0.288 0.000 1.035 297 Y CA -0.207 57.831 58.100 -0.103 0.000 1.165 297 Y CB 0.476 39.010 38.460 0.123 0.000 1.181 297 Y HN 0.123 nan 8.280 nan 0.000 0.494 298 Y N 3.658 124.028 120.300 0.117 0.000 2.341 298 Y HA 0.558 5.108 4.550 0.001 0.000 0.338 298 Y C -0.420 175.543 175.900 0.104 0.000 0.965 298 Y CA -0.948 57.213 58.100 0.102 0.000 1.108 298 Y CB 1.128 39.641 38.460 0.089 0.000 1.180 298 Y HN 0.376 nan 8.280 nan 0.000 0.458 299 I N 4.397 125.122 120.570 0.260 0.000 2.437 299 I HA 0.284 4.454 4.170 0.000 0.000 0.279 299 I C -0.857 175.343 176.117 0.138 0.000 1.028 299 I CA -0.798 60.653 61.300 0.253 0.000 1.142 299 I CB 1.073 39.222 38.000 0.249 0.000 1.266 299 I HN 0.280 nan 8.210 nan 0.000 0.461 300 V N 7.511 127.480 119.914 0.093 0.000 2.470 300 V HA 0.293 4.413 4.120 0.000 0.000 0.276 300 V C 0.216 176.328 176.094 0.030 0.000 1.040 300 V CA -0.021 62.268 62.300 -0.018 0.000 1.008 300 V CB 0.627 32.381 31.823 -0.114 0.000 0.990 300 V HN 0.472 nan 8.190 nan 0.000 0.477 301 L N 4.160 125.387 121.223 0.007 0.000 2.333 301 L HA 0.568 4.908 4.340 0.000 0.000 0.263 301 L C 0.218 177.092 176.870 0.007 0.000 1.014 301 L CA -0.907 53.948 54.840 0.025 0.000 0.820 301 L CB 1.998 44.065 42.059 0.014 0.000 1.352 301 L HN 0.725 nan 8.230 nan 0.000 0.421 302 E N 1.288 121.500 120.200 0.020 0.000 2.373 302 E HA 0.334 4.684 4.350 0.000 0.000 0.267 302 E C -0.895 175.697 176.600 -0.013 0.000 1.032 302 E CA -0.524 55.883 56.400 0.011 0.000 0.889 302 E CB 1.393 31.107 29.700 0.023 0.000 0.984 302 E HN 0.360 nan 8.360 nan 0.000 0.425 303 L N 3.048 124.255 121.223 -0.026 0.000 2.289 303 L HA 0.280 4.620 4.340 0.000 0.000 0.285 303 L C -0.638 176.216 176.870 -0.027 0.000 1.049 303 L CA -0.691 54.124 54.840 -0.042 0.000 0.804 303 L CB 1.086 43.101 42.059 -0.074 0.000 1.195 303 L HN 0.604 nan 8.230 nan 0.000 0.428 304 M N 4.221 123.806 119.600 -0.026 0.000 2.063 304 M HA 0.213 4.694 4.480 0.000 0.000 0.348 304 M C 0.900 177.192 176.300 -0.013 0.000 1.180 304 M CA -0.089 55.201 55.300 -0.017 0.000 1.059 304 M CB 1.073 33.661 32.600 -0.019 0.000 1.544 304 M HN 0.611 nan 8.290 nan 0.000 0.447 305 E N 2.108 122.305 120.200 -0.005 0.000 2.265 305 E HA -0.076 4.275 4.350 0.000 0.000 0.196 305 E C 1.572 178.178 176.600 0.010 0.000 0.996 305 E CA 1.072 57.474 56.400 0.003 0.000 0.832 305 E CB 0.157 29.863 29.700 0.011 0.000 0.756 305 E HN 0.952 nan 8.360 nan 0.000 0.491 306 G N 0.464 109.269 108.800 0.008 0.000 2.880 306 G HA2 0.217 4.177 3.960 0.000 0.000 0.209 306 G HA3 0.217 4.177 3.960 0.000 0.000 0.209 306 G C 0.936 175.848 174.900 0.020 0.000 1.157 306 G CA 0.388 45.498 45.100 0.016 0.000 0.779 306 G HN 0.444 nan 8.290 nan 0.000 0.539 307 G N 0.347 109.154 108.800 0.012 0.000 2.564 307 G HA2 -0.268 3.692 3.960 0.000 0.000 0.273 307 G HA3 -0.268 3.692 3.960 0.000 0.000 0.273 307 G C -0.252 174.662 174.900 0.023 0.000 1.242 307 G CA 0.030 45.141 45.100 0.018 0.000 0.951 307 G HN 0.518 nan 8.290 nan 0.000 0.564 308 E N 0.173 120.406 120.200 0.055 0.000 2.216 308 E HA 0.437 4.787 4.350 0.000 0.000 0.279 308 E C 1.477 178.147 176.600 0.118 0.000 0.997 308 E CA -0.661 55.785 56.400 0.077 0.000 0.817 308 E CB 1.685 31.442 29.700 0.095 0.000 1.096 308 E HN 0.439 nan 8.360 nan 0.000 0.393 309 L N 3.732 125.008 121.223 0.089 0.000 2.089 309 L HA -0.245 4.095 4.340 0.000 0.000 0.213 309 L C 1.895 178.860 176.870 0.158 0.000 1.079 309 L CA 1.711 56.615 54.840 0.107 0.000 0.758 309 L CB -0.310 41.800 42.059 0.085 0.000 0.891 309 L HN 0.761 nan 8.230 nan 0.000 0.433 310 F N 1.480 121.455 119.950 0.042 0.000 2.085 310 F HA -0.356 4.171 4.527 0.000 0.000 0.299 310 F C 2.283 178.118 175.800 0.058 0.000 1.096 310 F CA 2.413 60.447 58.000 0.056 0.000 1.227 310 F CB -0.281 38.747 39.000 0.046 0.000 0.983 310 F HN 0.281 nan 8.300 nan 0.000 0.482 311 D N -0.262 120.291 120.400 0.254 0.000 2.219 311 D HA -0.137 4.504 4.640 0.000 0.000 0.205 311 D C 1.796 178.115 176.300 0.032 0.000 0.970 311 D CA 0.945 55.033 54.000 0.146 0.000 0.851 311 D CB -0.227 40.676 40.800 0.172 0.000 0.943 311 D HN 0.252 nan 8.370 nan 0.000 0.488 312 K N 0.018 120.445 120.400 0.045 0.000 2.487 312 K HA 0.067 4.387 4.320 0.000 0.000 0.192 312 K C 1.066 177.658 176.600 -0.013 0.000 1.027 312 K CA 0.094 56.405 56.287 0.040 0.000 1.054 312 K CB 0.546 33.110 32.500 0.107 0.000 0.824 312 K HN -0.047 nan 8.250 nan 0.000 0.510 313 V N -1.192 118.671 119.914 -0.085 0.000 3.400 313 V HA 0.153 4.273 4.120 0.000 0.000 0.281 313 V C -0.330 175.635 176.094 -0.215 0.000 1.617 313 V CA -0.331 61.895 62.300 -0.123 0.000 1.044 313 V CB 1.334 33.103 31.823 -0.091 0.000 0.858 313 V HN -0.054 nan 8.190 nan 0.000 0.425 314 V N 1.574 121.301 119.914 -0.312 0.000 2.607 314 V HA 0.680 4.801 4.120 0.000 0.000 0.289 314 V C 1.099 177.114 176.094 -0.132 0.000 1.053 314 V CA 1.198 63.302 62.300 -0.326 0.000 0.996 314 V CB 0.908 32.444 31.823 -0.477 0.000 0.995 314 V HN 0.880 nan 8.190 nan 0.000 0.476 315 G N 5.164 113.915 108.800 -0.082 0.000 2.164 315 G HA2 -0.214 3.746 3.960 0.000 0.000 0.212 315 G HA3 -0.214 3.746 3.960 0.000 0.000 0.212 315 G C 0.400 175.282 174.900 -0.031 0.000 1.031 315 G CA 0.299 45.379 45.100 -0.034 0.000 0.730 315 G HN 1.270 nan 8.290 nan 0.000 0.501 316 N N -1.501 117.179 118.700 -0.033 0.000 2.900 316 N HA -0.177 4.563 4.740 0.000 0.000 0.240 316 N C 1.026 176.509 175.510 -0.046 0.000 0.953 316 N CA 2.141 55.174 53.050 -0.028 0.000 0.950 316 N CB -0.913 37.562 38.487 -0.021 0.000 1.102 316 N HN 1.130 nan 8.380 nan 0.000 0.593 317 K N 1.493 121.862 120.400 -0.052 0.000 2.258 317 K HA 0.351 4.671 4.320 0.000 0.000 0.264 317 K C 0.645 177.199 176.600 -0.076 0.000 1.007 317 K CA -0.120 56.133 56.287 -0.058 0.000 0.941 317 K CB 0.993 33.467 32.500 -0.044 0.000 0.966 317 K HN 0.270 nan 8.250 nan 0.000 0.480 318 R N 1.209 121.657 120.500 -0.087 0.000 2.855 318 R HA 0.495 4.835 4.340 0.000 0.000 0.266 318 R C -1.094 175.144 176.300 -0.103 0.000 1.034 318 R CA -1.130 54.901 56.100 -0.116 0.000 0.944 318 R CB 0.813 31.010 30.300 -0.172 0.000 1.219 318 R HN 0.456 nan 8.270 nan 0.000 0.474 319 L N 1.370 122.523 121.223 -0.118 0.000 2.307 319 L HA 0.428 4.768 4.340 0.000 0.000 0.284 319 L C 0.408 177.203 176.870 -0.125 0.000 1.023 319 L CA -1.052 53.720 54.840 -0.114 0.000 0.810 319 L CB 1.467 43.448 42.059 -0.131 0.000 1.231 319 L HN 0.564 nan 8.230 nan 0.000 0.423 320 K N 2.491 122.828 120.400 -0.106 0.000 2.502 320 K HA -0.198 4.122 4.320 0.000 0.000 0.268 320 K C 1.126 177.682 176.600 -0.074 0.000 1.025 320 K CA 0.561 56.796 56.287 -0.087 0.000 1.139 320 K CB 0.411 32.864 32.500 -0.078 0.000 0.810 320 K HN 0.721 nan 8.250 nan 0.000 0.483 321 E N 2.979 123.158 120.200 -0.034 0.000 2.147 321 E HA -0.289 4.062 4.350 0.000 0.000 0.199 321 E C 1.536 178.197 176.600 0.102 0.000 1.005 321 E CA 1.665 58.105 56.400 0.068 0.000 0.810 321 E CB 0.046 29.816 29.700 0.117 0.000 0.736 321 E HN 0.725 nan 8.360 nan 0.000 0.460 322 A N -0.199 122.626 122.820 0.010 0.000 1.969 322 A HA -0.125 4.196 4.320 0.000 0.000 0.218 322 A C 2.284 179.805 177.584 -0.105 0.000 1.169 322 A CA 1.723 53.734 52.037 -0.044 0.000 0.635 322 A CB -0.528 18.443 19.000 -0.048 0.000 0.810 322 A HN 0.282 nan 8.150 nan 0.000 0.445 323 T N -0.810 113.647 114.554 -0.162 0.000 2.857 323 T HA -0.146 4.204 4.350 0.000 0.000 0.266 323 T C 1.896 176.325 174.700 -0.451 0.000 1.048 323 T CA 1.410 63.290 62.100 -0.368 0.000 1.139 323 T CB -0.639 67.975 68.868 -0.423 0.000 0.874 323 T HN 0.576 nan 8.240 nan 0.000 0.455 324 C N 1.457 120.647 119.300 -0.183 0.000 2.413 324 C HA -0.048 4.413 4.460 0.000 0.000 0.276 324 C C 2.752 177.840 174.990 0.163 0.000 1.236 324 C CA 0.567 59.602 59.018 0.029 0.000 1.735 324 C CB -0.770 27.063 27.740 0.155 0.000 2.031 324 C HN 0.576 nan 8.230 nan 0.000 0.474 325 K N 0.548 120.970 120.400 0.036 0.000 2.026 325 K HA -0.137 4.183 4.320 0.000 0.000 0.208 325 K C 2.117 178.671 176.600 -0.077 0.000 1.048 325 K CA 1.212 57.315 56.287 -0.307 0.000 0.929 325 K CB -0.421 31.678 32.500 -0.668 0.000 0.713 325 K HN 0.448 nan 8.250 nan 0.000 0.439 326 L N 0.521 121.726 121.223 -0.030 0.000 1.997 326 L HA -0.281 4.059 4.340 0.000 0.000 0.216 326 L C 2.287 179.358 176.870 0.335 0.000 1.074 326 L CA 1.843 56.760 54.840 0.130 0.000 0.763 326 L CB -0.456 41.684 42.059 0.135 0.000 0.890 326 L HN 0.437 nan 8.230 nan 0.000 0.434 327 Y N -2.152 118.223 120.300 0.125 0.000 2.163 327 Y HA -0.339 4.211 4.550 0.000 0.000 0.288 327 Y C 2.481 178.466 175.900 0.141 0.000 1.136 327 Y CA 0.915 59.090 58.100 0.126 0.000 1.147 327 Y CB -0.254 38.287 38.460 0.135 0.000 0.987 327 Y HN 0.166 nan 8.280 nan 0.000 0.509 328 F N -0.112 119.975 119.950 0.228 0.000 2.186 328 F HA -0.260 4.267 4.527 0.000 0.000 0.299 328 F C 2.415 178.274 175.800 0.099 0.000 1.090 328 F CA 0.926 59.025 58.000 0.165 0.000 1.307 328 F CB -0.808 38.340 39.000 0.245 0.000 1.019 328 F HN 0.062 nan 8.300 nan 0.000 0.489 329 Y N 1.409 121.711 120.300 0.003 0.000 2.081 329 Y HA -0.322 4.228 4.550 0.000 0.000 0.280 329 Y C 2.453 178.184 175.900 -0.282 0.000 1.163 329 Y CA 2.393 60.395 58.100 -0.164 0.000 1.135 329 Y CB -1.000 37.355 38.460 -0.174 0.000 0.970 329 Y HN 0.207 nan 8.280 nan 0.000 0.498 330 Q N -0.558 119.052 119.800 -0.318 0.000 2.135 330 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 330 Q C 2.329 178.106 176.000 -0.372 0.000 0.981 330 Q CA 2.108 57.628 55.803 -0.472 0.000 0.856 330 Q CB -0.255 28.367 28.738 -0.193 0.000 0.902 330 Q HN 0.580 nan 8.270 nan 0.000 0.425 331 M N -0.041 119.381 119.600 -0.296 0.000 2.175 331 M HA -0.154 4.326 4.480 0.000 0.000 0.264 331 M C 1.995 178.038 176.300 -0.429 0.000 1.063 331 M CA 1.221 56.330 55.300 -0.318 0.000 1.119 331 M CB -0.093 32.340 32.600 -0.278 0.000 1.377 331 M HN 0.207 nan 8.290 nan 0.000 0.415 332 L N -0.102 120.801 121.223 -0.534 0.000 2.005 332 L HA -0.209 4.131 4.340 0.000 0.000 0.207 332 L C 2.361 178.993 176.870 -0.396 0.000 1.072 332 L CA 1.192 55.751 54.840 -0.468 0.000 0.744 332 L CB -0.683 41.127 42.059 -0.414 0.000 0.895 332 L HN 0.324 nan 8.230 nan 0.000 0.433 333 L N -0.336 120.612 121.223 -0.458 0.000 2.013 333 L HA -0.274 4.067 4.340 0.000 0.000 0.212 333 L C 2.909 179.524 176.870 -0.425 0.000 1.073 333 L CA 1.426 56.043 54.840 -0.372 0.000 0.753 333 L CB -0.963 40.851 42.059 -0.408 0.000 0.890 333 L HN 0.294 nan 8.230 nan 0.000 0.432 334 A N -0.065 122.468 122.820 -0.479 0.000 1.851 334 A HA -0.176 4.144 4.320 0.000 0.000 0.216 334 A C 2.335 179.663 177.584 -0.426 0.000 1.195 334 A CA 2.144 53.844 52.037 -0.560 0.000 0.622 334 A CB -0.987 17.803 19.000 -0.350 0.000 0.831 334 A HN 0.194 nan 8.150 nan 0.000 0.444 335 V N -0.172 119.513 119.914 -0.382 0.000 2.343 335 V HA -0.319 3.801 4.120 0.000 0.000 0.247 335 V C 2.717 178.471 176.094 -0.566 0.000 1.051 335 V CA 2.357 64.392 62.300 -0.442 0.000 1.036 335 V CB -0.871 30.683 31.823 -0.448 0.000 0.654 335 V HN 0.734 nan 8.190 nan 0.000 0.451 336 Q N -0.993 118.558 119.800 -0.415 0.000 2.061 336 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 336 Q C 2.204 178.110 176.000 -0.157 0.000 0.984 336 Q CA 2.459 58.100 55.803 -0.269 0.000 0.846 336 Q CB -0.339 28.299 28.738 -0.167 0.000 0.902 336 Q HN 0.778 nan 8.270 nan 0.000 0.421 337 Y N 0.530 120.650 120.300 -0.299 0.000 2.128 337 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 337 Y C 1.747 177.526 175.900 -0.202 0.000 1.154 337 Y CA 1.769 59.726 58.100 -0.239 0.000 1.149 337 Y CB -0.176 38.052 38.460 -0.387 0.000 0.976 337 Y HN 0.102 nan 8.280 nan 0.000 0.505 338 L N -0.605 120.568 121.223 -0.084 0.000 1.970 338 L HA -0.339 4.001 4.340 0.000 0.000 0.212 338 L C 2.517 179.370 176.870 -0.029 0.000 1.071 338 L CA 2.062 56.828 54.840 -0.123 0.000 0.751 338 L CB -1.059 40.898 42.059 -0.170 0.000 0.889 338 L HN 0.382 nan 8.230 nan 0.000 0.432 339 H N -0.313 118.683 119.070 -0.124 0.000 2.357 339 H HA -0.229 4.327 4.556 0.000 0.000 0.296 339 H C 2.222 177.470 175.328 -0.133 0.000 1.108 339 H CA 1.506 57.494 56.048 -0.100 0.000 1.273 339 H CB 0.020 29.740 29.762 -0.071 0.000 1.367 339 H HN 0.550 nan 8.280 nan 0.000 0.498 340 E N 0.705 120.873 120.200 -0.053 0.000 2.274 340 E HA -0.094 4.256 4.350 0.000 0.000 0.194 340 E C 0.922 177.407 176.600 -0.192 0.000 0.996 340 E CA 0.638 56.960 56.400 -0.130 0.000 0.840 340 E CB 0.009 29.615 29.700 -0.156 0.000 0.772 340 E HN 0.436 nan 8.360 nan 0.000 0.491 341 N N 0.773 119.323 118.700 -0.251 0.000 2.295 341 N HA 0.073 4.814 4.740 0.000 0.000 0.221 341 N C 0.300 175.734 175.510 -0.127 0.000 1.129 341 N CA 0.628 53.541 53.050 -0.229 0.000 0.836 341 N CB 1.135 39.426 38.487 -0.327 0.000 1.040 341 N HN 0.391 nan 8.380 nan 0.000 0.494 342 G N 1.404 110.147 108.800 -0.095 0.000 2.221 342 G HA2 -0.270 3.690 3.960 0.000 0.000 0.265 342 G HA3 -0.270 3.690 3.960 0.000 0.000 0.265 342 G C -0.057 174.816 174.900 -0.046 0.000 1.041 342 G CA 0.050 45.109 45.100 -0.069 0.000 0.807 342 G HN 0.372 nan 8.290 nan 0.000 0.502 343 I N 0.242 120.797 120.570 -0.025 0.000 2.418 343 I HA 0.477 4.647 4.170 0.000 0.000 0.287 343 I C 0.307 176.466 176.117 0.070 0.000 1.008 343 I CA -0.976 60.332 61.300 0.013 0.000 1.104 343 I CB 1.677 39.681 38.000 0.007 0.000 1.264 343 I HN -0.040 nan 8.210 nan 0.000 0.438 344 I N 5.599 126.203 120.570 0.057 0.000 2.336 344 I HA 0.171 4.341 4.170 0.000 0.000 0.292 344 I C 1.303 177.522 176.117 0.169 0.000 0.991 344 I CA -0.430 60.930 61.300 0.100 0.000 1.227 344 I CB 1.434 39.425 38.000 -0.014 0.000 1.366 344 I HN 0.692 nan 8.210 nan 0.000 0.466 345 H N 6.771 125.952 119.070 0.186 0.000 2.270 345 H HA -0.080 4.476 4.556 0.000 0.000 0.299 345 H C 1.262 176.683 175.328 0.155 0.000 1.077 345 H CA 2.245 58.408 56.048 0.192 0.000 1.294 345 H CB 0.403 30.272 29.762 0.178 0.000 1.371 345 H HN 0.624 nan 8.280 nan 0.000 0.491 346 R N -0.998 119.713 120.500 0.352 0.000 3.749 346 R HA -0.194 4.146 4.340 0.000 0.000 0.476 346 R C -0.423 176.053 176.300 0.292 0.000 0.814 346 R CA 1.356 57.605 56.100 0.249 0.000 1.494 346 R CB -1.289 29.094 30.300 0.138 0.000 2.164 346 R HN 0.412 nan 8.270 nan 0.000 0.473 347 D N -0.089 120.610 120.400 0.499 0.000 3.078 347 D HA 0.185 4.825 4.640 0.000 0.000 0.363 347 D C -1.361 175.043 176.300 0.173 0.000 1.391 347 D CA -0.359 53.840 54.000 0.331 0.000 0.754 347 D CB 0.419 41.373 40.800 0.256 0.000 1.238 347 D HN -0.039 nan 8.370 nan 0.000 0.500 348 L N 2.216 123.413 121.223 -0.043 0.000 2.360 348 L HA 0.444 4.784 4.340 0.000 0.000 0.276 348 L C 0.150 176.848 176.870 -0.285 0.000 1.121 348 L CA 0.548 55.188 54.840 -0.333 0.000 0.845 348 L CB 0.283 42.193 42.059 -0.249 0.000 1.143 348 L HN 0.246 nan 8.230 nan 0.000 0.452 349 K N 2.982 123.174 120.400 -0.348 0.000 2.579 349 K HA 0.509 4.830 4.320 0.000 0.000 0.284 349 K C -2.742 173.711 176.600 -0.245 0.000 0.990 349 K CA -1.581 54.355 56.287 -0.585 0.000 0.880 349 K CB 0.866 32.789 32.500 -0.962 0.000 1.488 349 K HN -0.012 nan 8.250 nan 0.000 0.425 350 P HA -0.230 nan 4.420 nan 0.000 0.218 350 P C 0.561 177.928 177.300 0.112 0.000 1.148 350 P CA 1.340 64.493 63.100 0.088 0.000 0.822 350 P CB 0.087 31.927 31.700 0.233 0.000 0.784 351 E N -0.119 120.121 120.200 0.067 0.000 2.478 351 E HA -0.112 4.238 4.350 0.000 0.000 0.198 351 E C 0.390 176.969 176.600 -0.036 0.000 1.046 351 E CA 0.869 57.261 56.400 -0.012 0.000 0.870 351 E CB -0.989 28.599 29.700 -0.186 0.000 0.818 351 E HN 0.473 nan 8.360 nan 0.000 0.527 352 N N -0.003 118.673 118.700 -0.040 0.000 2.291 352 N HA 0.099 4.839 4.740 0.000 0.000 0.244 352 N C -0.819 174.675 175.510 -0.027 0.000 1.216 352 N CA -0.365 52.668 53.050 -0.028 0.000 0.879 352 N CB 0.679 39.169 38.487 0.005 0.000 1.167 352 N HN -0.142 nan 8.380 nan 0.000 0.515 353 V N 1.682 121.578 119.914 -0.030 0.000 2.333 353 V HA 0.378 4.498 4.120 0.000 0.000 0.274 353 V C 0.000 176.072 176.094 -0.038 0.000 1.028 353 V CA -0.648 61.629 62.300 -0.037 0.000 0.851 353 V CB 0.969 32.772 31.823 -0.033 0.000 1.000 353 V HN 0.251 nan 8.190 nan 0.000 0.456 354 L N 6.011 127.207 121.223 -0.045 0.000 2.334 354 L HA 0.645 4.985 4.340 0.000 0.000 0.275 354 L C -0.443 176.377 176.870 -0.082 0.000 1.036 354 L CA -0.590 54.223 54.840 -0.045 0.000 0.807 354 L CB 1.614 43.655 42.059 -0.030 0.000 1.231 354 L HN 0.412 nan 8.230 nan 0.000 0.438 355 L N 0.705 121.883 121.223 -0.075 0.000 2.334 355 L HA 0.412 4.752 4.340 0.000 0.000 0.273 355 L C 0.839 177.684 176.870 -0.041 0.000 1.013 355 L CA -0.440 54.339 54.840 -0.100 0.000 0.816 355 L CB 1.874 43.873 42.059 -0.100 0.000 1.278 355 L HN 0.704 nan 8.230 nan 0.000 0.431 356 S N -1.150 114.533 115.700 -0.028 0.000 2.556 356 S HA 0.212 4.683 4.470 0.000 0.000 0.216 356 S C 0.400 175.004 174.600 0.008 0.000 0.970 356 S CA 0.154 58.351 58.200 -0.005 0.000 0.912 356 S CB -0.122 63.079 63.200 0.001 0.000 0.790 356 S HN 0.779 nan 8.310 nan 0.000 0.504 357 S N -0.256 115.453 115.700 0.016 0.000 2.636 357 S HA 0.429 4.899 4.470 0.000 0.000 0.266 357 S C -0.661 173.962 174.600 0.038 0.000 1.147 357 S CA -0.798 57.418 58.200 0.027 0.000 0.815 357 S CB 0.799 64.017 63.200 0.030 0.000 1.119 357 S HN -0.038 nan 8.310 nan 0.000 0.470 358 Q N 0.394 120.217 119.800 0.040 0.000 2.403 358 Q HA 0.370 4.710 4.340 0.000 0.000 0.203 358 Q C -0.012 176.020 176.000 0.054 0.000 0.932 358 Q CA 0.346 56.177 55.803 0.047 0.000 0.945 358 Q CB -0.117 28.645 28.738 0.039 0.000 1.045 358 Q HN 0.685 nan 8.270 nan 0.000 0.511 359 E N 0.523 120.755 120.200 0.054 0.000 2.415 359 E HA -0.094 4.256 4.350 0.000 0.000 0.262 359 E C 0.610 177.267 176.600 0.094 0.000 1.038 359 E CA 0.204 56.640 56.400 0.061 0.000 0.921 359 E CB 0.605 30.338 29.700 0.055 0.000 0.950 359 E HN 0.186 nan 8.360 nan 0.000 0.438 360 E N 2.043 122.296 120.200 0.089 0.000 2.072 360 E HA -0.123 4.227 4.350 0.000 0.000 0.190 360 E C -0.362 176.346 176.600 0.181 0.000 0.982 360 E CA 0.630 57.103 56.400 0.121 0.000 0.803 360 E CB 0.281 30.013 29.700 0.053 0.000 0.755 360 E HN 0.480 nan 8.360 nan 0.000 0.453 361 D N 0.611 121.089 120.400 0.129 0.000 2.295 361 D HA 0.182 4.822 4.640 0.000 0.000 0.248 361 D C -0.308 176.090 176.300 0.163 0.000 1.154 361 D CA 0.142 54.235 54.000 0.156 0.000 0.857 361 D CB 0.930 41.785 40.800 0.090 0.000 1.117 361 D HN 0.247 nan 8.370 nan 0.000 0.468 362 C N 0.492 119.924 119.300 0.219 0.000 3.176 362 C HA 0.377 4.838 4.460 0.000 0.000 0.343 362 C C -1.019 174.049 174.990 0.129 0.000 1.332 362 C CA -1.239 57.863 59.018 0.139 0.000 1.200 362 C CB 0.076 27.872 27.740 0.094 0.000 1.440 362 C HN 0.505 nan 8.230 nan 0.000 0.458 363 L N 2.104 123.374 121.223 0.079 0.000 2.410 363 L HA 0.352 4.692 4.340 0.000 0.000 0.273 363 L C -0.017 176.851 176.870 -0.004 0.000 1.152 363 L CA -0.120 54.772 54.840 0.087 0.000 0.855 363 L CB 0.413 42.508 42.059 0.061 0.000 1.129 363 L HN 0.503 nan 8.230 nan 0.000 0.463 364 I N 4.112 124.672 120.570 -0.016 0.000 2.440 364 I HA 0.324 4.494 4.170 0.000 0.000 0.294 364 I C 0.190 176.290 176.117 -0.028 0.000 0.995 364 I CA -0.492 60.742 61.300 -0.110 0.000 1.306 364 I CB 1.336 39.247 38.000 -0.150 0.000 1.407 364 I HN 0.521 nan 8.210 nan 0.000 0.501 365 K N 6.210 126.589 120.400 -0.035 0.000 2.482 365 K HA 0.588 4.908 4.320 0.000 0.000 0.251 365 K C -0.963 175.646 176.600 0.016 0.000 0.936 365 K CA -0.693 55.599 56.287 0.008 0.000 0.791 365 K CB 2.781 35.297 32.500 0.026 0.000 1.213 365 K HN 0.387 nan 8.250 nan 0.000 0.428 366 I N 1.935 122.538 120.570 0.055 0.000 2.577 366 I HA 0.315 4.486 4.170 0.000 0.000 0.300 366 I C 0.254 176.530 176.117 0.264 0.000 0.990 366 I CA -0.115 61.255 61.300 0.116 0.000 1.283 366 I CB 1.805 39.850 38.000 0.075 0.000 1.411 366 I HN 0.730 nan 8.210 nan 0.000 0.515 367 T N -0.670 114.029 114.554 0.242 0.000 2.787 367 T HA 0.303 4.654 4.350 0.000 0.000 0.297 367 T C -0.923 173.823 174.700 0.077 0.000 1.221 367 T CA -0.802 61.330 62.100 0.053 0.000 1.006 367 T CB 1.771 70.535 68.868 -0.174 0.000 1.328 367 T HN 0.691 nan 8.240 nan 0.000 0.509 368 D N 0.379 120.545 120.400 -0.390 0.000 2.716 368 D HA -0.139 4.501 4.640 0.000 0.000 0.239 368 D C 0.216 176.380 176.300 -0.227 0.000 1.125 368 D CA 0.821 54.693 54.000 -0.213 0.000 0.681 368 D CB -1.386 39.370 40.800 -0.073 0.000 1.070 368 D HN 0.596 nan 8.370 nan 0.000 0.432 369 F N -1.632 118.331 119.950 0.023 0.000 2.453 369 F HA 0.361 4.888 4.527 0.000 0.000 0.284 369 F C 2.306 178.003 175.800 -0.173 0.000 1.065 369 F CA 0.637 58.425 58.000 -0.354 0.000 1.411 369 F CB -0.539 38.389 39.000 -0.120 0.000 1.131 369 F HN 0.007 nan 8.300 nan 0.000 0.582 370 G N -0.634 108.088 108.800 -0.130 0.000 3.020 370 G HA2 0.060 4.020 3.960 0.000 0.000 0.217 370 G HA3 0.060 4.020 3.960 0.000 0.000 0.217 370 G C 1.091 175.798 174.900 -0.322 0.000 1.144 370 G CA 0.092 45.094 45.100 -0.162 0.000 0.760 370 G HN 0.462 nan 8.290 nan 0.000 0.548 371 H N 0.963 119.845 119.070 -0.314 0.000 2.529 371 H HA -0.014 4.542 4.556 0.000 0.000 0.277 371 H C 1.565 176.805 175.328 -0.147 0.000 0.999 371 H CA 1.141 57.056 56.048 -0.221 0.000 1.256 371 H CB 0.272 29.883 29.762 -0.253 0.000 1.402 371 H HN 0.444 nan 8.280 nan 0.000 0.566 372 S N 0.512 116.184 115.700 -0.046 0.000 2.577 372 S HA 0.199 4.669 4.470 0.000 0.000 0.239 372 S C 0.963 175.535 174.600 -0.047 0.000 1.236 372 S CA -0.524 57.650 58.200 -0.043 0.000 1.233 372 S CB 0.383 63.542 63.200 -0.067 0.000 0.908 372 S HN 0.244 nan 8.310 nan 0.000 0.493 373 K N 0.362 120.727 120.400 -0.059 0.000 2.473 373 K HA 0.178 4.498 4.320 0.000 0.000 0.183 373 K C 0.881 177.431 176.600 -0.083 0.000 1.854 373 K CA -0.030 56.219 56.287 -0.062 0.000 1.084 373 K CB -0.076 32.386 32.500 -0.064 0.000 1.684 373 K HN 0.430 nan 8.250 nan 0.000 0.565 374 I N 1.973 122.486 120.570 -0.095 0.000 2.394 374 I HA -0.130 4.040 4.170 0.000 0.000 0.251 374 I C 1.385 177.471 176.117 -0.053 0.000 1.136 374 I CA 1.157 62.393 61.300 -0.106 0.000 1.425 374 I CB 0.037 37.973 38.000 -0.107 0.000 1.079 374 I HN 0.128 nan 8.210 nan 0.000 0.425 375 L N -0.085 121.144 121.223 0.010 0.000 2.529 375 L HA 0.291 4.631 4.340 0.000 0.000 0.223 375 L C 1.008 177.905 176.870 0.045 0.000 1.113 375 L CA 0.265 55.157 54.840 0.086 0.000 0.861 375 L CB -0.055 42.069 42.059 0.108 0.000 1.012 375 L HN 0.233 nan 8.230 nan 0.000 0.461 389 T N 0.319 114.821 114.554 -0.087 0.000 2.848 389 T HA -0.150 4.200 4.350 0.000 0.000 0.269 389 T C 1.259 175.861 174.700 -0.163 0.000 1.081 389 T CA 1.702 63.663 62.100 -0.231 0.000 1.125 389 T CB -0.462 68.071 68.868 -0.560 0.000 0.848 389 T HN 0.353 nan 8.240 nan 0.000 0.503 390 Y N -0.209 120.244 120.300 0.256 0.000 2.462 390 Y HA 0.386 4.936 4.550 0.000 0.000 0.261 390 Y C 0.969 177.112 175.900 0.404 0.000 1.146 390 Y CA -0.724 57.562 58.100 0.309 0.000 1.283 390 Y CB 0.060 38.652 38.460 0.221 0.000 1.090 390 Y HN 0.089 nan 8.280 nan 0.000 0.526 391 L N 1.637 123.079 121.223 0.365 0.000 2.455 391 L HA 0.189 4.529 4.340 0.000 0.000 0.272 391 L C 0.755 177.620 176.870 -0.008 0.000 1.174 391 L CA -0.145 54.809 54.840 0.189 0.000 0.869 391 L CB 0.214 42.318 42.059 0.074 0.000 1.130 391 L HN 0.179 nan 8.230 nan 0.000 0.474 392 A N 7.698 130.359 122.820 -0.265 0.000 2.445 392 A HA 0.277 4.597 4.320 0.000 0.000 0.242 392 A C -1.207 175.919 177.584 -0.765 0.000 1.075 392 A CA -0.941 50.516 52.037 -0.967 0.000 0.777 392 A CB -0.108 18.593 19.000 -0.500 0.000 1.013 392 A HN 0.659 nan 8.150 nan 0.000 0.493 393 P HA -0.211 nan 4.420 nan 0.000 0.217 393 P C 1.106 178.190 177.300 -0.361 0.000 1.150 393 P CA 1.598 64.339 63.100 -0.597 0.000 0.832 393 P CB 0.042 31.378 31.700 -0.607 0.000 0.787 394 E N 0.557 120.555 120.200 -0.336 0.000 2.204 394 E HA -0.076 4.274 4.350 0.000 0.000 0.194 394 E C 1.720 178.230 176.600 -0.150 0.000 0.989 394 E CA 1.139 57.418 56.400 -0.201 0.000 0.824 394 E CB -1.186 28.417 29.700 -0.162 0.000 0.756 394 E HN 0.115 nan 8.360 nan 0.000 0.477 395 V N 1.365 121.182 119.914 -0.161 0.000 2.719 395 V HA -0.107 4.013 4.120 0.000 0.000 0.252 395 V C 2.288 178.325 176.094 -0.096 0.000 1.065 395 V CA 0.894 63.134 62.300 -0.100 0.000 1.086 395 V CB -0.475 31.304 31.823 -0.073 0.000 0.700 395 V HN 0.168 nan 8.190 nan 0.000 0.467 396 L N 0.103 121.244 121.223 -0.136 0.000 2.682 396 L HA 0.167 4.507 4.340 0.000 0.000 0.240 396 L C 0.018 176.829 176.870 -0.099 0.000 1.178 396 L CA 0.220 54.992 54.840 -0.113 0.000 0.970 396 L CB -0.074 41.899 42.059 -0.142 0.000 1.179 396 L HN 0.162 nan 8.230 nan 0.000 0.435 403 G N -1.086 107.672 108.800 -0.070 0.000 2.740 403 G HA2 0.051 4.012 3.960 0.000 0.000 0.208 403 G HA3 0.051 4.012 3.960 0.000 0.000 0.208 403 G C 0.829 175.609 174.900 -0.199 0.000 1.148 403 G CA 1.270 46.280 45.100 -0.149 0.000 0.795 403 G HN 0.498 nan 8.290 nan 0.000 0.526 404 Y N -0.347 119.933 120.300 -0.033 0.000 2.546 404 Y HA 0.070 4.621 4.550 0.000 0.000 0.287 404 Y C 2.332 178.218 175.900 -0.024 0.000 1.158 404 Y CA 0.064 58.153 58.100 -0.020 0.000 1.307 404 Y CB -0.105 38.352 38.460 -0.005 0.000 1.036 404 Y HN 0.179 nan 8.280 nan 0.000 0.532 405 N N 0.300 119.049 118.700 0.081 0.000 2.503 405 N HA -0.158 4.582 4.740 0.000 0.000 0.189 405 N C 1.767 177.280 175.510 0.005 0.000 1.048 405 N CA 0.798 53.871 53.050 0.038 0.000 0.905 405 N CB -0.043 38.448 38.487 0.006 0.000 0.951 405 N HN 0.233 nan 8.380 nan 0.000 0.446 406 R N -0.434 120.031 120.500 -0.059 0.000 2.092 406 R HA -0.014 4.327 4.340 0.000 0.000 0.231 406 R C 2.008 178.364 176.300 0.093 0.000 1.119 406 R CA 1.068 57.078 56.100 -0.151 0.000 0.970 406 R CB -0.264 29.890 30.300 -0.244 0.000 0.864 406 R HN 0.228 nan 8.270 nan 0.000 0.440 407 A N 0.639 123.554 122.820 0.159 0.000 1.986 407 A HA -0.160 4.161 4.320 0.000 0.000 0.220 407 A C 2.276 180.003 177.584 0.237 0.000 1.171 407 A CA 1.493 53.664 52.037 0.224 0.000 0.640 407 A CB -0.587 18.546 19.000 0.220 0.000 0.811 407 A HN 0.143 nan 8.150 nan 0.000 0.451 408 V N 0.627 120.650 119.914 0.181 0.000 2.282 408 V HA -0.302 3.818 4.120 0.000 0.000 0.249 408 V C 2.203 178.465 176.094 0.280 0.000 1.057 408 V CA 2.495 64.911 62.300 0.192 0.000 1.032 408 V CB -0.750 31.150 31.823 0.130 0.000 0.645 408 V HN 0.548 nan 8.190 nan 0.000 0.447 409 D N -0.965 119.601 120.400 0.275 0.000 2.144 409 D HA -0.141 4.500 4.640 0.000 0.000 0.199 409 D C 2.129 178.595 176.300 0.277 0.000 0.984 409 D CA 1.515 55.689 54.000 0.291 0.000 0.834 409 D CB -0.441 40.586 40.800 0.379 0.000 0.955 409 D HN 0.466 nan 8.370 nan 0.000 0.465 410 C N 0.688 120.172 119.300 0.308 0.000 2.440 410 C HA -0.098 4.363 4.460 0.000 0.000 0.278 410 C C 2.482 177.673 174.990 0.335 0.000 1.295 410 C CA -0.199 58.998 59.018 0.297 0.000 1.738 410 C CB -1.008 26.915 27.740 0.304 0.000 1.987 410 C HN 0.524 nan 8.230 nan 0.000 0.492 411 W N 1.579 122.987 121.300 0.181 0.000 2.355 411 W HA -0.161 4.500 4.660 0.000 0.000 0.309 411 W C 2.269 178.907 176.519 0.198 0.000 1.206 411 W CA 1.791 59.239 57.345 0.172 0.000 1.284 411 W CB -0.775 28.771 29.460 0.143 0.000 1.145 411 W HN 0.275 nan 8.180 nan 0.000 0.502 412 S N 1.595 117.541 115.700 0.410 0.000 2.374 412 S HA -0.245 4.225 4.470 0.000 0.000 0.227 412 S C 1.900 176.610 174.600 0.184 0.000 1.037 412 S CA 2.102 60.478 58.200 0.292 0.000 1.024 412 S CB -0.721 62.636 63.200 0.261 0.000 0.861 412 S HN 0.273 nan 8.310 nan 0.000 0.456 413 L N 0.879 122.224 121.223 0.203 0.000 2.093 413 L HA -0.013 4.327 4.340 0.000 0.000 0.208 413 L C 2.726 179.786 176.870 0.317 0.000 1.085 413 L CA 1.146 56.172 54.840 0.308 0.000 0.755 413 L CB -1.105 41.138 42.059 0.307 0.000 0.904 413 L HN 0.388 nan 8.230 nan 0.000 0.435 414 G N 0.062 108.941 108.800 0.131 0.000 2.514 414 G HA2 -0.242 3.719 3.960 0.000 0.000 0.217 414 G HA3 -0.242 3.719 3.960 0.000 0.000 0.217 414 G C 1.585 176.418 174.900 -0.112 0.000 1.198 414 G CA 1.213 46.273 45.100 -0.066 0.000 0.780 414 G HN 0.188 nan 8.290 nan 0.000 0.565 415 V N 1.291 121.097 119.914 -0.180 0.000 2.278 415 V HA -0.257 3.863 4.120 0.000 0.000 0.251 415 V C 2.795 178.963 176.094 0.123 0.000 1.062 415 V CA 1.938 64.198 62.300 -0.066 0.000 1.038 415 V CB -0.535 31.312 31.823 0.041 0.000 0.646 415 V HN 0.413 nan 8.190 nan 0.000 0.447 416 I N -0.856 119.827 120.570 0.188 0.000 2.226 416 I HA -0.252 3.918 4.170 0.000 0.000 0.245 416 I C 2.434 178.637 176.117 0.142 0.000 1.100 416 I CA 1.473 62.897 61.300 0.205 0.000 1.374 416 I CB -0.251 37.869 38.000 0.201 0.000 1.057 416 I HN 0.294 nan 8.210 nan 0.000 0.413 417 L N -0.149 121.118 121.223 0.074 0.000 2.046 417 L HA -0.271 4.069 4.340 0.000 0.000 0.208 417 L C 2.577 179.385 176.870 -0.104 0.000 1.077 417 L CA 1.767 56.513 54.840 -0.156 0.000 0.747 417 L CB -0.368 41.343 42.059 -0.580 0.000 0.896 417 L HN 0.199 nan 8.230 nan 0.000 0.432 418 F N 0.565 120.398 119.950 -0.195 0.000 2.095 418 F HA -0.282 4.246 4.527 0.000 0.000 0.298 418 F C 2.305 177.969 175.800 -0.226 0.000 1.104 418 F CA 1.737 59.642 58.000 -0.158 0.000 1.232 418 F CB -0.039 38.821 39.000 -0.234 0.000 0.987 418 F HN -0.032 nan 8.300 nan 0.000 0.475 419 I N -1.086 119.556 120.570 0.120 0.000 2.394 419 I HA -0.323 3.847 4.170 0.000 0.000 0.251 419 I C 2.420 178.470 176.117 -0.111 0.000 1.136 419 I CA 0.787 62.096 61.300 0.016 0.000 1.425 419 I CB -0.577 37.482 38.000 0.097 0.000 1.079 419 I HN 0.294 nan 8.210 nan 0.000 0.425 420 C N 0.550 119.798 119.300 -0.086 0.000 2.453 420 C HA -0.113 4.347 4.460 0.000 0.000 0.277 420 C C 2.684 177.536 174.990 -0.231 0.000 1.262 420 C CA 0.678 59.638 59.018 -0.096 0.000 1.718 420 C CB -0.835 26.906 27.740 0.001 0.000 2.031 420 C HN 0.436 nan 8.230 nan 0.000 0.480 421 L N 1.064 122.064 121.223 -0.372 0.000 2.131 421 L HA -0.058 4.283 4.340 0.000 0.000 0.206 421 L C 2.672 179.064 176.870 -0.797 0.000 1.087 421 L CA 1.823 56.334 54.840 -0.548 0.000 0.767 421 L CB -0.452 41.211 42.059 -0.661 0.000 0.917 421 L HN 0.481 nan 8.230 nan 0.000 0.441 422 S N -1.248 113.881 115.700 -0.952 0.000 2.468 422 S HA 0.155 4.625 4.470 0.000 0.000 0.226 422 S C 1.664 175.990 174.600 -0.457 0.000 1.051 422 S CA 0.566 58.132 58.200 -1.057 0.000 0.943 422 S CB 0.625 62.886 63.200 -1.565 0.000 0.810 422 S HN 0.445 nan 8.310 nan 0.000 0.509 423 G N 0.544 109.158 108.800 -0.311 0.000 2.176 423 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 423 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 423 G C -0.070 174.850 174.900 0.033 0.000 0.979 423 G CA 0.533 45.562 45.100 -0.119 0.000 0.641 423 G HN 1.202 nan 8.290 nan 0.000 0.530 424 Y N -1.205 119.070 120.300 -0.041 0.000 2.609 424 Y HA 0.862 5.413 4.550 0.000 0.000 0.342 424 Y C -2.906 173.112 175.900 0.197 0.000 1.058 424 Y CA -3.032 55.106 58.100 0.062 0.000 1.055 424 Y CB 1.133 39.634 38.460 0.067 0.000 1.292 424 Y HN 0.057 nan 8.280 nan 0.000 0.476 425 P HA 0.240 nan 4.420 nan 0.000 0.282 425 P C -2.370 174.845 177.300 -0.141 0.000 1.249 425 P CA -2.021 61.094 63.100 0.024 0.000 0.806 425 P CB 1.699 33.421 31.700 0.037 0.000 0.984 426 P HA -0.031 nan 4.420 nan 0.000 0.220 426 P C -0.348 176.281 177.300 -1.118 0.000 1.148 426 P CA 1.342 63.549 63.100 -1.490 0.000 0.803 426 P CB 0.054 30.413 31.700 -2.234 0.000 0.782 427 F N -1.129 118.770 119.950 -0.085 0.000 2.557 427 F HA 0.564 5.091 4.527 0.000 0.000 0.316 427 F C 0.525 176.345 175.800 0.032 0.000 1.141 427 F CA -0.800 57.212 58.000 0.021 0.000 0.922 427 F CB 1.731 40.746 39.000 0.025 0.000 1.194 427 F HN -0.304 nan 8.300 nan 0.000 0.443 428 S N 0.455 116.290 115.700 0.225 0.000 2.811 428 S HA 0.564 5.034 4.470 0.000 0.000 0.311 428 S C -1.389 173.172 174.600 -0.065 0.000 1.152 428 S CA -0.701 57.541 58.200 0.070 0.000 0.864 428 S CB 1.561 64.808 63.200 0.079 0.000 1.226 428 S HN 0.533 nan 8.310 nan 0.000 0.541 429 E N 2.163 122.173 120.200 -0.315 0.000 2.134 429 E HA 0.409 4.759 4.350 0.000 0.000 0.278 429 E C -1.100 175.123 176.600 -0.629 0.000 0.959 429 E CA -0.283 55.940 56.400 -0.295 0.000 0.783 429 E CB 0.894 30.503 29.700 -0.151 0.000 1.095 429 E HN 0.558 nan 8.360 nan 0.000 0.399 430 H N 1.370 120.466 119.070 0.044 0.000 2.974 430 H HA 0.284 4.840 4.556 0.000 0.000 0.366 430 H C 0.391 175.735 175.328 0.028 0.000 1.155 430 H CA -0.614 55.454 56.048 0.034 0.000 1.186 430 H CB 1.470 31.251 29.762 0.032 0.000 1.799 430 H HN 0.305 nan 8.280 nan 0.000 0.541 431 R N 0.327 120.907 120.500 0.134 0.000 2.343 431 R HA 0.008 4.348 4.340 0.000 0.000 0.202 431 R C 0.288 176.628 176.300 0.066 0.000 1.023 431 R CA 0.951 57.096 56.100 0.076 0.000 1.084 431 R CB 0.032 30.365 30.300 0.056 0.000 0.956 431 R HN 0.525 nan 8.270 nan 0.000 0.478 432 T N -1.653 112.950 114.554 0.081 0.000 3.010 432 T HA -0.010 4.340 4.350 0.000 0.000 0.252 432 T C 1.186 175.919 174.700 0.055 0.000 0.963 432 T CA -0.329 61.803 62.100 0.053 0.000 0.952 432 T CB 0.340 69.230 68.868 0.036 0.000 1.182 432 T HN 0.060 nan 8.240 nan 0.000 0.495 433 Q N 2.732 122.581 119.800 0.082 0.000 2.373 433 Q HA 0.347 4.687 4.340 0.000 0.000 0.206 433 Q C 1.125 177.168 176.000 0.072 0.000 0.942 433 Q CA -0.018 55.833 55.803 0.081 0.000 0.953 433 Q CB -1.235 27.576 28.738 0.121 0.000 1.022 433 Q HN 0.448 nan 8.270 nan 0.000 0.502 434 V N 0.112 120.060 119.914 0.058 0.000 0.697 434 V HA -0.329 3.791 4.120 0.000 0.000 0.092 434 V C 0.806 176.929 176.094 0.047 0.000 0.775 434 V CA 1.177 63.503 62.300 0.043 0.000 3.093 434 V CB -1.881 29.959 31.823 0.028 0.000 0.195 434 V HN 0.695 nan 8.190 nan 0.000 0.062 435 S N 1.274 116.993 115.700 0.030 0.000 2.579 435 S HA 0.300 4.770 4.470 0.000 0.000 0.275 435 S C 0.901 175.519 174.600 0.031 0.000 1.345 435 S CA 0.173 58.386 58.200 0.022 0.000 1.031 435 S CB 1.028 64.231 63.200 0.005 0.000 0.892 435 S HN 1.264 nan 8.310 nan 0.000 0.529 436 L N 1.613 122.850 121.223 0.024 0.000 2.093 436 L HA -0.056 4.284 4.340 0.000 0.000 0.208 436 L C 2.361 179.219 176.870 -0.021 0.000 1.085 436 L CA 2.103 56.961 54.840 0.030 0.000 0.755 436 L CB -1.114 40.959 42.059 0.023 0.000 0.904 436 L HN 1.032 nan 8.230 nan 0.000 0.435 437 K N -0.117 120.262 120.400 -0.035 0.000 2.026 437 K HA -0.216 4.104 4.320 0.000 0.000 0.208 437 K C 1.696 178.248 176.600 -0.080 0.000 1.048 437 K CA 1.849 58.093 56.287 -0.071 0.000 0.929 437 K CB -0.041 32.428 32.500 -0.052 0.000 0.713 437 K HN 0.335 nan 8.250 nan 0.000 0.439 438 D N 0.815 121.191 120.400 -0.040 0.000 2.116 438 D HA -0.207 4.433 4.640 0.000 0.000 0.193 438 D C 2.057 178.344 176.300 -0.022 0.000 0.998 438 D CA 1.445 55.430 54.000 -0.026 0.000 0.836 438 D CB -0.199 40.601 40.800 -0.001 0.000 0.951 438 D HN 0.381 nan 8.370 nan 0.000 0.449 439 Q N -0.105 119.698 119.800 0.006 0.000 2.084 439 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 439 Q C 2.500 178.450 176.000 -0.082 0.000 0.978 439 Q CA 0.885 56.729 55.803 0.068 0.000 0.844 439 Q CB -0.003 28.872 28.738 0.227 0.000 0.898 439 Q HN 0.364 nan 8.270 nan 0.000 0.426 440 I N 0.362 120.725 120.570 -0.345 0.000 2.233 440 I HA -0.232 3.939 4.170 0.000 0.000 0.243 440 I C 2.540 178.473 176.117 -0.306 0.000 1.093 440 I CA 1.519 62.437 61.300 -0.636 0.000 1.380 440 I CB -0.615 37.036 38.000 -0.583 0.000 1.067 440 I HN 0.341 nan 8.210 nan 0.000 0.413 441 T N -1.720 112.705 114.554 -0.215 0.000 2.881 441 T HA -0.135 4.215 4.350 0.000 0.000 0.270 441 T C 1.746 176.394 174.700 -0.087 0.000 1.068 441 T CA 1.379 63.382 62.100 -0.162 0.000 1.131 441 T CB -0.553 68.241 68.868 -0.123 0.000 0.871 441 T HN 0.437 nan 8.240 nan 0.000 0.479 442 S N 0.365 116.039 115.700 -0.043 0.000 2.575 442 S HA 0.423 4.893 4.470 0.000 0.000 0.215 442 S C 1.853 176.495 174.600 0.069 0.000 0.966 442 S CA 0.284 58.489 58.200 0.007 0.000 0.911 442 S CB -0.670 62.538 63.200 0.013 0.000 0.780 442 S HN 1.112 nan 8.310 nan 0.000 0.514 443 G N 1.707 110.578 108.800 0.118 0.000 2.321 443 G HA2 -0.305 3.655 3.960 0.000 0.000 0.287 443 G HA3 -0.305 3.655 3.960 0.000 0.000 0.287 443 G C -0.074 175.027 174.900 0.335 0.000 1.018 443 G CA 0.515 45.804 45.100 0.314 0.000 0.855 443 G HN 0.585 nan 8.290 nan 0.000 0.507 444 K N 0.557 121.109 120.400 0.255 0.000 2.231 444 K HA 0.355 4.676 4.320 0.000 0.000 0.255 444 K C 0.666 177.348 176.600 0.136 0.000 1.108 444 K CA -0.820 55.508 56.287 0.068 0.000 0.997 444 K CB 0.142 32.635 32.500 -0.012 0.000 1.549 444 K HN 0.538 nan 8.250 nan 0.000 0.419 445 Y N 0.015 120.399 120.300 0.141 0.000 2.550 445 Y HA 0.042 4.592 4.550 0.000 0.000 0.343 445 Y C 0.308 176.175 175.900 -0.055 0.000 1.245 445 Y CA -1.246 56.693 58.100 -0.269 0.000 1.462 445 Y CB 0.191 38.294 38.460 -0.595 0.000 1.340 445 Y HN 0.351 nan 8.280 nan 0.000 0.604 446 N N 3.160 121.915 118.700 0.092 0.000 2.402 446 N HA 0.065 4.805 4.740 0.000 0.000 0.259 446 N C -1.816 174.053 175.510 0.598 0.000 1.167 446 N CA -0.361 52.849 53.050 0.267 0.000 0.949 446 N CB -0.373 38.263 38.487 0.248 0.000 1.212 446 N HN 0.660 nan 8.380 nan 0.000 0.493 447 F N 5.541 125.657 119.950 0.276 0.000 2.361 447 F HA 0.505 5.032 4.527 0.000 0.000 0.364 447 F C -0.576 175.370 175.800 0.244 0.000 1.120 447 F CA -1.052 57.136 58.000 0.314 0.000 1.102 447 F CB 0.486 39.538 39.000 0.087 0.000 1.183 447 F HN 0.339 nan 8.300 nan 0.000 0.476 448 I N 9.732 130.237 120.570 -0.109 0.000 2.307 448 I HA 0.248 4.418 4.170 0.000 0.000 0.289 448 I C -1.498 174.389 176.117 -0.384 0.000 1.021 448 I CA -1.944 59.249 61.300 -0.179 0.000 1.224 448 I CB 1.308 39.171 38.000 -0.228 0.000 1.376 448 I HN 0.483 nan 8.210 nan 0.000 0.470 449 P HA -0.187 nan 4.420 nan 0.000 0.216 449 P C 0.997 178.261 177.300 -0.061 0.000 1.153 449 P CA 1.496 64.531 63.100 -0.108 0.000 0.858 449 P CB 0.326 32.092 31.700 0.110 0.000 0.789 450 E N -0.416 119.744 120.200 -0.067 0.000 2.160 450 E HA -0.105 4.245 4.350 0.000 0.000 0.195 450 E C 2.039 178.584 176.600 -0.091 0.000 0.991 450 E CA 0.884 57.246 56.400 -0.063 0.000 0.810 450 E CB -1.122 28.535 29.700 -0.071 0.000 0.742 450 E HN 0.129 nan 8.360 nan 0.000 0.466 451 V N -1.132 118.708 119.914 -0.124 0.000 2.535 451 V HA -0.103 4.017 4.120 0.000 0.000 0.246 451 V C 1.361 177.265 176.094 -0.317 0.000 1.045 451 V CA 1.143 63.317 62.300 -0.209 0.000 1.058 451 V CB -0.341 31.377 31.823 -0.176 0.000 0.689 451 V HN 0.355 nan 8.190 nan 0.000 0.461 452 W N -0.077 121.059 121.300 -0.274 0.000 2.737 452 W HA 0.305 4.966 4.660 0.000 0.000 0.262 452 W C 2.461 178.904 176.519 -0.127 0.000 1.282 452 W CA 0.678 57.870 57.345 -0.256 0.000 1.386 452 W CB -0.353 28.878 29.460 -0.381 0.000 1.099 452 W HN 0.146 nan 8.180 nan 0.000 0.621 453 A N 1.381 124.257 122.820 0.093 0.000 2.009 453 A HA -0.293 4.027 4.320 0.000 0.000 0.222 453 A C 1.810 179.412 177.584 0.030 0.000 1.175 453 A CA 2.235 54.315 52.037 0.072 0.000 0.651 453 A CB -0.767 18.256 19.000 0.038 0.000 0.815 453 A HN 0.546 nan 8.150 nan 0.000 0.459 454 E N -0.753 119.432 120.200 -0.026 0.000 2.474 454 E HA 0.224 4.574 4.350 0.000 0.000 0.195 454 E C -0.318 176.251 176.600 -0.052 0.000 1.039 454 E CA -0.033 56.342 56.400 -0.043 0.000 0.881 454 E CB -0.078 29.579 29.700 -0.072 0.000 0.970 454 E HN 0.267 nan 8.360 nan 0.000 0.486 455 V N 2.538 122.426 119.914 -0.043 0.000 2.539 455 V HA 0.125 4.246 4.120 0.000 0.000 0.292 455 V C 0.546 176.646 176.094 0.009 0.000 1.045 455 V CA -0.536 61.730 62.300 -0.057 0.000 0.945 455 V CB 1.653 33.417 31.823 -0.098 0.000 0.993 455 V HN 0.370 nan 8.190 nan 0.000 0.464 456 S N 2.953 118.641 115.700 -0.020 0.000 2.576 456 S HA 0.113 4.583 4.470 0.000 0.000 0.272 456 S C 0.894 175.481 174.600 -0.022 0.000 1.352 456 S CA -0.116 58.085 58.200 0.001 0.000 1.021 456 S CB 0.511 63.735 63.200 0.040 0.000 0.887 456 S HN 0.752 nan 8.310 nan 0.000 0.542 457 E N 1.540 121.744 120.200 0.008 0.000 2.077 457 E HA -0.166 4.184 4.350 0.000 0.000 0.193 457 E C 2.011 178.594 176.600 -0.028 0.000 0.989 457 E CA 1.346 57.744 56.400 -0.003 0.000 0.800 457 E CB -0.166 29.543 29.700 0.016 0.000 0.746 457 E HN 0.681 nan 8.360 nan 0.000 0.452 458 K N 0.573 120.982 120.400 0.015 0.000 2.057 458 K HA -0.110 4.210 4.320 0.000 0.000 0.207 458 K C 2.237 178.751 176.600 -0.144 0.000 1.049 458 K CA 1.069 57.421 56.287 0.107 0.000 0.931 458 K CB -0.146 32.532 32.500 0.298 0.000 0.714 458 K HN 0.044 nan 8.250 nan 0.000 0.440 459 A N 1.836 124.326 122.820 -0.551 0.000 1.877 459 A HA -0.156 4.164 4.320 0.000 0.000 0.216 459 A C 2.117 179.318 177.584 -0.638 0.000 1.186 459 A CA 1.114 52.445 52.037 -1.178 0.000 0.620 459 A CB -0.707 17.527 19.000 -1.276 0.000 0.822 459 A HN 0.244 nan 8.150 nan 0.000 0.443 460 L N -0.439 120.584 121.223 -0.333 0.000 2.042 460 L HA -0.247 4.093 4.340 0.000 0.000 0.210 460 L C 2.288 178.967 176.870 -0.318 0.000 1.076 460 L CA 2.577 57.237 54.840 -0.299 0.000 0.749 460 L CB -0.578 41.364 42.059 -0.196 0.000 0.893 460 L HN 0.564 nan 8.230 nan 0.000 0.432 461 D N -0.193 120.081 120.400 -0.210 0.000 2.108 461 D HA -0.273 4.367 4.640 0.000 0.000 0.190 461 D C 2.368 178.519 176.300 -0.248 0.000 0.995 461 D CA 1.514 55.437 54.000 -0.127 0.000 0.834 461 D CB -0.167 40.690 40.800 0.094 0.000 0.967 461 D HN 0.241 nan 8.370 nan 0.000 0.446 462 L N 0.049 121.007 121.223 -0.441 0.000 1.997 462 L HA -0.229 4.111 4.340 0.000 0.000 0.216 462 L C 2.473 179.072 176.870 -0.452 0.000 1.074 462 L CA 1.359 55.804 54.840 -0.659 0.000 0.763 462 L CB -0.488 41.103 42.059 -0.781 0.000 0.890 462 L HN 0.117 nan 8.230 nan 0.000 0.434 463 V N 0.139 119.784 119.914 -0.449 0.000 2.282 463 V HA -0.379 3.741 4.120 0.000 0.000 0.249 463 V C 2.530 178.410 176.094 -0.357 0.000 1.057 463 V CA 2.204 64.274 62.300 -0.384 0.000 1.032 463 V CB -0.621 30.976 31.823 -0.376 0.000 0.645 463 V HN 0.487 nan 8.190 nan 0.000 0.447 464 K N -0.188 119.994 120.400 -0.363 0.000 2.032 464 K HA -0.193 4.127 4.320 0.000 0.000 0.209 464 K C 2.240 178.715 176.600 -0.208 0.000 1.048 464 K CA 1.317 57.443 56.287 -0.269 0.000 0.927 464 K CB -0.274 32.108 32.500 -0.198 0.000 0.712 464 K HN 0.383 nan 8.250 nan 0.000 0.441 465 K N 0.576 120.781 120.400 -0.325 0.000 2.097 465 K HA -0.114 4.206 4.320 0.000 0.000 0.206 465 K C 2.035 178.518 176.600 -0.194 0.000 1.049 465 K CA 0.928 56.945 56.287 -0.450 0.000 0.933 465 K CB -0.237 31.493 32.500 -1.284 0.000 0.717 465 K HN 0.085 nan 8.250 nan 0.000 0.442 466 L N 0.600 121.737 121.223 -0.142 0.000 2.156 466 L HA -0.013 4.328 4.340 0.000 0.000 0.208 466 L C 1.662 178.551 176.870 0.031 0.000 1.095 466 L CA 1.195 56.054 54.840 0.032 0.000 0.770 466 L CB -0.662 41.416 42.059 0.031 0.000 0.914 466 L HN 0.087 nan 8.230 nan 0.000 0.439 467 L N 0.046 121.213 121.223 -0.092 0.000 2.998 467 L HA 0.166 4.507 4.340 0.000 0.000 0.234 467 L C -0.420 176.614 176.870 0.274 0.000 1.350 467 L CA -0.317 54.436 54.840 -0.145 0.000 1.202 467 L CB 0.056 41.910 42.059 -0.342 0.000 1.583 467 L HN -0.162 nan 8.230 nan 0.000 0.456 468 V N -0.059 120.083 119.914 0.380 0.000 2.394 468 V HA 0.114 4.235 4.120 0.000 0.000 0.282 468 V C 1.358 177.667 176.094 0.359 0.000 1.031 468 V CA -0.306 62.187 62.300 0.322 0.000 0.881 468 V CB 2.107 34.048 31.823 0.197 0.000 0.982 468 V HN 0.143 nan 8.190 nan 0.000 0.451 469 V N 2.307 122.370 119.914 0.248 0.000 2.287 469 V HA -0.146 3.975 4.120 0.000 0.000 0.248 469 V C 1.241 177.331 176.094 -0.006 0.000 1.053 469 V CA 1.719 64.055 62.300 0.061 0.000 1.027 469 V CB -0.297 31.539 31.823 0.023 0.000 0.646 469 V HN 0.985 nan 8.190 nan 0.000 0.447 470 D N 0.410 120.826 120.400 0.027 0.000 2.371 470 D HA 0.063 4.703 4.640 0.000 0.000 0.256 470 D C -1.671 174.635 176.300 0.010 0.000 1.193 470 D CA -1.769 52.225 54.000 -0.010 0.000 0.881 470 D CB 1.888 42.686 40.800 -0.004 0.000 1.143 470 D HN 0.123 nan 8.370 nan 0.000 0.473 471 P HA -0.060 nan 4.420 nan 0.000 0.219 471 P C 1.058 178.347 177.300 -0.019 0.000 1.150 471 P CA 0.979 64.073 63.100 -0.010 0.000 0.814 471 P CB 0.393 32.044 31.700 -0.082 0.000 0.787 472 K N -0.529 119.779 120.400 -0.152 0.000 2.211 472 K HA -0.015 4.305 4.320 0.000 0.000 0.203 472 K C 2.019 178.653 176.600 0.056 0.000 1.050 472 K CA 1.276 57.496 56.287 -0.111 0.000 0.945 472 K CB -0.382 32.005 32.500 -0.189 0.000 0.732 472 K HN 0.039 nan 8.250 nan 0.000 0.451 473 A N 0.837 123.700 122.820 0.072 0.000 1.943 473 A HA 0.003 4.323 4.320 0.000 0.000 0.213 473 A C 0.908 178.619 177.584 0.212 0.000 1.181 473 A CA 0.036 52.153 52.037 0.132 0.000 0.653 473 A CB -0.135 18.929 19.000 0.108 0.000 0.833 473 A HN 0.156 nan 8.150 nan 0.000 0.451 474 R N -0.427 120.203 120.500 0.217 0.000 2.619 474 R HA 0.017 4.357 4.340 0.000 0.000 0.268 474 R C -0.973 175.566 176.300 0.398 0.000 0.990 474 R CA -0.177 56.097 56.100 0.290 0.000 1.092 474 R CB -0.089 30.384 30.300 0.289 0.000 0.935 474 R HN 0.239 nan 8.270 nan 0.000 0.415 475 F N 2.323 122.369 119.950 0.159 0.000 2.607 475 F HA -0.039 4.489 4.527 0.000 0.000 0.374 475 F C 1.020 176.920 175.800 0.167 0.000 1.104 475 F CA 0.295 58.389 58.000 0.157 0.000 1.296 475 F CB 0.439 39.534 39.000 0.158 0.000 1.085 475 F HN 0.528 nan 8.300 nan 0.000 0.584 476 T N -1.029 113.634 114.554 0.182 0.000 2.816 476 T HA 0.211 4.561 4.350 0.000 0.000 0.282 476 T C 1.416 176.192 174.700 0.127 0.000 0.993 476 T CA -0.031 62.155 62.100 0.144 0.000 0.994 476 T CB 1.013 69.920 68.868 0.066 0.000 1.025 476 T HN 0.697 nan 8.240 nan 0.000 0.529 477 T N -1.502 113.118 114.554 0.110 0.000 2.833 477 T HA -0.155 4.195 4.350 0.000 0.000 0.269 477 T C 1.508 176.227 174.700 0.031 0.000 1.054 477 T CA 1.419 63.552 62.100 0.055 0.000 1.135 477 T CB -0.662 68.185 68.868 -0.036 0.000 0.869 477 T HN 0.722 nan 8.240 nan 0.000 0.466 478 E N 1.103 121.309 120.200 0.009 0.000 2.051 478 E HA -0.121 4.229 4.350 0.000 0.000 0.192 478 E C 2.470 179.049 176.600 -0.035 0.000 0.991 478 E CA 1.421 57.815 56.400 -0.010 0.000 0.799 478 E CB -0.136 29.551 29.700 -0.021 0.000 0.748 478 E HN 0.697 nan 8.360 nan 0.000 0.449 479 E N 0.501 120.620 120.200 -0.135 0.000 2.097 479 E HA -0.247 4.103 4.350 0.000 0.000 0.196 479 E C 2.057 178.587 176.600 -0.117 0.000 1.000 479 E CA 0.974 57.148 56.400 -0.377 0.000 0.804 479 E CB -0.161 28.971 29.700 -0.945 0.000 0.740 479 E HN 0.242 nan 8.360 nan 0.000 0.454 480 A N 1.100 124.034 122.820 0.190 0.000 1.877 480 A HA -0.171 4.149 4.320 0.000 0.000 0.216 480 A C 2.181 179.981 177.584 0.361 0.000 1.186 480 A CA 1.166 53.478 52.037 0.457 0.000 0.620 480 A CB -0.635 18.616 19.000 0.418 0.000 0.822 480 A HN 0.151 nan 8.150 nan 0.000 0.443 481 L N -1.105 120.244 121.223 0.210 0.000 2.201 481 L HA -0.098 4.242 4.340 0.000 0.000 0.212 481 L C 2.526 179.505 176.870 0.181 0.000 1.105 481 L CA 0.717 55.668 54.840 0.185 0.000 0.775 481 L CB -0.308 41.816 42.059 0.108 0.000 0.913 481 L HN 0.280 nan 8.230 nan 0.000 0.440 482 R N -1.468 119.127 120.500 0.159 0.000 2.276 482 R HA 0.036 4.376 4.340 0.000 0.000 0.196 482 R C 0.702 177.122 176.300 0.200 0.000 0.961 482 R CA -0.008 56.169 56.100 0.129 0.000 1.024 482 R CB -0.381 29.953 30.300 0.057 0.000 0.940 482 R HN 0.337 nan 8.270 nan 0.000 0.480 483 H N 2.362 121.570 119.070 0.230 0.000 2.897 483 H HA 0.005 4.562 4.556 0.000 0.000 0.347 483 H C -1.662 173.806 175.328 0.234 0.000 1.068 483 H CA -1.194 55.038 56.048 0.307 0.000 1.426 483 H CB 1.584 31.613 29.762 0.446 0.000 1.410 483 H HN -0.195 nan 8.280 nan 0.000 0.597 484 P HA -0.185 nan 4.420 nan 0.000 0.216 484 P C 1.396 178.881 177.300 0.308 0.000 1.153 484 P CA 1.401 64.528 63.100 0.045 0.000 0.858 484 P CB -0.246 31.395 31.700 -0.099 0.000 0.789 485 W N 0.155 121.719 121.300 0.440 0.000 2.331 485 W HA -0.136 4.524 4.660 0.000 0.000 0.291 485 W C 1.474 178.096 176.519 0.171 0.000 1.214 485 W CA 1.358 58.865 57.345 0.271 0.000 1.228 485 W CB -0.987 28.602 29.460 0.215 0.000 1.135 485 W HN -0.140 nan 8.180 nan 0.000 0.537 486 L N 0.961 122.271 121.223 0.145 0.000 2.611 486 L HA 0.078 4.418 4.340 0.000 0.000 0.229 486 L C 1.036 177.854 176.870 -0.087 0.000 1.137 486 L CA 0.186 54.971 54.840 -0.093 0.000 0.901 486 L CB -0.330 41.789 42.059 0.101 0.000 1.098 486 L HN -0.257 nan 8.230 nan 0.000 0.456 487 Q N 0.598 120.384 119.800 -0.023 0.000 3.247 487 Q HA 0.116 4.456 4.340 0.000 0.000 0.326 487 Q C -0.544 175.410 176.000 -0.077 0.000 1.402 487 Q CA 0.184 55.968 55.803 -0.033 0.000 0.994 487 Q CB -0.279 28.468 28.738 0.014 0.000 1.647 487 Q HN 0.090 nan 8.270 nan 0.000 0.523 488 D N 1.159 121.468 120.400 -0.150 0.000 2.462 488 D HA 0.018 4.659 4.640 0.000 0.000 0.249 488 D C 0.928 177.136 176.300 -0.153 0.000 1.117 488 D CA -0.159 53.747 54.000 -0.156 0.000 0.900 488 D CB 0.752 41.414 40.800 -0.230 0.000 1.039 488 D HN 0.405 nan 8.370 nan 0.000 0.516 489 E N 1.914 122.057 120.200 -0.096 0.000 2.338 489 E HA -0.182 4.168 4.350 0.000 0.000 0.197 489 E C 0.345 176.901 176.600 -0.074 0.000 1.007 489 E CA 0.767 57.120 56.400 -0.078 0.000 0.849 489 E CB 0.266 29.940 29.700 -0.042 0.000 0.774 489 E HN 0.186 nan 8.360 nan 0.000 0.506 490 D N 1.021 121.375 120.400 -0.075 0.000 2.123 490 D HA -0.111 4.530 4.640 0.000 0.000 0.200 490 D C 2.045 178.304 176.300 -0.069 0.000 0.976 490 D CA 1.769 55.734 54.000 -0.059 0.000 0.831 490 D CB -0.103 40.667 40.800 -0.049 0.000 0.974 490 D HN 0.443 nan 8.370 nan 0.000 0.469 491 M N -0.112 119.417 119.600 -0.118 0.000 2.349 491 M HA 0.091 4.571 4.480 0.000 0.000 0.266 491 M C 1.654 177.876 176.300 -0.130 0.000 1.076 491 M CA 1.393 56.619 55.300 -0.124 0.000 1.126 491 M CB -0.129 32.359 32.600 -0.186 0.000 1.392 491 M HN -0.291 nan 8.290 nan 0.000 0.440 492 K N 0.455 120.725 120.400 -0.218 0.000 2.026 492 K HA -0.018 4.302 4.320 0.000 0.000 0.208 492 K C 2.316 178.944 176.600 0.046 0.000 1.048 492 K CA 1.722 57.904 56.287 -0.175 0.000 0.929 492 K CB -0.191 32.182 32.500 -0.212 0.000 0.713 492 K HN 0.391 nan 8.250 nan 0.000 0.439 493 R N 0.656 121.160 120.500 0.007 0.000 2.105 493 R HA -0.155 4.185 4.340 0.000 0.000 0.239 493 R C 2.260 178.583 176.300 0.039 0.000 1.135 493 R CA 1.478 57.593 56.100 0.025 0.000 0.967 493 R CB -0.117 30.183 30.300 0.000 0.000 0.861 493 R HN 0.118 nan 8.270 nan 0.000 0.442 494 K N 0.040 120.467 120.400 0.045 0.000 2.026 494 K HA -0.192 4.128 4.320 0.000 0.000 0.208 494 K C 1.880 178.547 176.600 0.110 0.000 1.048 494 K CA 1.490 57.813 56.287 0.060 0.000 0.929 494 K CB -0.236 32.297 32.500 0.056 0.000 0.713 494 K HN 0.030 nan 8.250 nan 0.000 0.439 495 F N 1.885 121.860 119.950 0.042 0.000 2.126 495 F HA -0.239 4.288 4.527 0.000 0.000 0.299 495 F C 2.223 178.061 175.800 0.064 0.000 1.096 495 F CA 1.536 59.595 58.000 0.098 0.000 1.255 495 F CB -0.217 38.922 39.000 0.232 0.000 0.997 495 F HN 0.113 nan 8.300 nan 0.000 0.479 496 Q N 0.497 120.254 119.800 -0.073 0.000 2.124 496 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 496 Q C 1.959 177.847 176.000 -0.186 0.000 0.977 496 Q CA 1.642 57.330 55.803 -0.192 0.000 0.850 496 Q CB -0.724 27.997 28.738 -0.028 0.000 0.901 496 Q HN 0.474 nan 8.270 nan 0.000 0.429 497 D N 0.524 120.865 120.400 -0.099 0.000 2.092 497 D HA -0.145 4.495 4.640 0.000 0.000 0.193 497 D C 2.123 178.358 176.300 -0.109 0.000 0.994 497 D CA 0.943 54.896 54.000 -0.077 0.000 0.828 497 D CB -0.295 40.484 40.800 -0.033 0.000 0.963 497 D HN 0.213 nan 8.370 nan 0.000 0.450 498 L N 0.398 121.548 121.223 -0.121 0.000 2.187 498 L HA -0.148 4.192 4.340 0.000 0.000 0.213 498 L C 2.473 179.236 176.870 -0.179 0.000 1.100 498 L CA 0.509 55.280 54.840 -0.114 0.000 0.765 498 L CB -0.411 41.609 42.059 -0.064 0.000 0.904 498 L HN 0.038 nan 8.230 nan 0.000 0.437 499 L N -0.887 120.154 121.223 -0.303 0.000 2.275 499 L HA -0.130 4.210 4.340 0.000 0.000 0.215 499 L C 2.498 179.269 176.870 -0.164 0.000 1.119 499 L CA 0.845 55.514 54.840 -0.284 0.000 0.790 499 L CB -0.459 41.365 42.059 -0.392 0.000 0.919 499 L HN 0.269 nan 8.230 nan 0.000 0.443 500 S N -0.759 114.862 115.700 -0.131 0.000 2.436 500 S HA -0.010 4.460 4.470 0.000 0.000 0.228 500 S C 1.204 175.766 174.600 -0.063 0.000 1.014 500 S CA 0.812 58.962 58.200 -0.084 0.000 0.950 500 S CB -0.563 62.596 63.200 -0.067 0.000 0.784 500 S HN 0.575 nan 8.310 nan 0.000 0.504 501 E N 0.000 120.161 120.200 -0.064 0.000 2.725 501 E HA 0.000 4.350 4.350 0.000 0.000 0.291 501 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 501 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440