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 3m22_1_D DATA FIRST_RESID 3 DATA SEQUENCE ELIKENMHMK LYMEGTVNNH HFKCTSEGEG KPYEGTQTMR IKVVEGGPLP DATA SEQUENCE FAFDILATSF XXXSRTFINH TQGIPDFFKQ SFPEGFTWER VTTYEDGGVL DATA SEQUENCE TATQDTSLQD GCLIYNVKIR GVNFPSNGPV MQKKTLGWEA NTEMLYPADG DATA SEQUENCE GLEGRSDMAL KLVGGGHLIC NFKTTYRSKK PAKNLKMPGV YYVDHRLERI DATA SEQUENCE KEADKETYVE QHEVAVARYC DLPSKL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.621 176.600 0.035 0.000 1.382 3 E CA 0.000 56.421 56.400 0.035 0.000 0.976 3 E CB 0.000 29.736 29.700 0.059 0.000 0.812 4 L N 0.815 122.061 121.223 0.039 0.000 2.131 4 L HA 0.143 4.482 4.340 -0.000 0.000 0.206 4 L C 1.003 177.843 176.870 -0.051 0.000 1.087 4 L CA 0.592 55.435 54.840 0.004 0.000 0.767 4 L CB 0.142 42.219 42.059 0.030 0.000 0.917 4 L HN 0.352 nan 8.230 nan 0.000 0.441 5 I N 1.781 122.336 120.570 -0.025 0.000 2.379 5 I HA 0.065 4.235 4.170 -0.000 0.000 0.290 5 I C 0.317 176.514 176.117 0.133 0.000 1.063 5 I CA 0.169 61.437 61.300 -0.054 0.000 1.351 5 I CB 0.204 38.142 38.000 -0.102 0.000 1.410 5 I HN 0.101 nan 8.210 nan 0.000 0.505 6 K N 4.711 125.163 120.400 0.086 0.000 2.106 6 K HA 0.190 4.510 4.320 -0.000 0.000 0.246 6 K C 0.814 177.569 176.600 0.259 0.000 0.987 6 K CA -0.622 55.753 56.287 0.146 0.000 0.904 6 K CB 1.421 33.969 32.500 0.079 0.000 1.071 6 K HN 0.337 nan 8.250 nan 0.000 0.453 7 E N 0.875 121.204 120.200 0.214 0.000 2.338 7 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 7 E C -0.398 176.330 176.600 0.212 0.000 1.007 7 E CA 1.089 57.633 56.400 0.240 0.000 0.849 7 E CB 0.244 30.006 29.700 0.104 0.000 0.774 7 E HN 0.328 nan 8.360 nan 0.000 0.506 8 N N 0.503 119.311 118.700 0.180 0.000 2.461 8 N HA 0.189 4.929 4.740 -0.000 0.000 0.284 8 N C -1.126 174.521 175.510 0.227 0.000 1.049 8 N CA -0.399 52.770 53.050 0.198 0.000 0.889 8 N CB 1.438 40.035 38.487 0.183 0.000 1.365 8 N HN 0.024 nan 8.380 nan 0.000 0.499 9 M N 1.600 121.365 119.600 0.275 0.000 2.535 9 M HA 0.368 4.848 4.480 -0.000 0.000 0.314 9 M C -0.606 175.906 176.300 0.353 0.000 1.153 9 M CA -0.509 54.971 55.300 0.300 0.000 0.924 9 M CB 1.577 34.267 32.600 0.150 0.000 1.710 9 M HN 0.432 nan 8.290 nan 0.000 0.451 10 H N 1.899 121.035 119.070 0.110 0.000 2.567 10 H HA 0.787 5.343 4.556 -0.000 0.000 0.345 10 H C -0.195 175.138 175.328 0.008 0.000 1.169 10 H CA -0.556 55.525 56.048 0.055 0.000 1.227 10 H CB 1.635 31.404 29.762 0.013 0.000 1.607 10 H HN 0.602 nan 8.280 nan 0.000 0.534 11 M N 0.091 119.700 119.600 0.015 0.000 2.550 11 M HA 0.607 5.087 4.480 -0.000 0.000 0.292 11 M C -1.863 174.318 176.300 -0.198 0.000 1.221 11 M CA -0.856 54.335 55.300 -0.182 0.000 0.873 11 M CB 2.986 35.392 32.600 -0.323 0.000 1.727 11 M HN 0.363 nan 8.290 nan 0.000 0.459 12 K N 2.160 122.375 120.400 -0.308 0.000 2.443 12 K HA 0.737 5.057 4.320 -0.000 0.000 0.252 12 K C -1.902 174.473 176.600 -0.376 0.000 0.933 12 K CA -0.841 55.273 56.287 -0.288 0.000 0.792 12 K CB 2.961 35.304 32.500 -0.261 0.000 1.185 12 K HN 0.645 nan 8.250 nan 0.000 0.425 13 L N 3.193 124.239 121.223 -0.295 0.000 2.385 13 L HA 0.469 4.809 4.340 -0.000 0.000 0.273 13 L C -1.857 174.872 176.870 -0.236 0.000 0.990 13 L CA -0.641 54.118 54.840 -0.135 0.000 0.821 13 L CB 1.069 43.265 42.059 0.228 0.000 1.279 13 L HN 0.475 nan 8.230 nan 0.000 0.412 14 Y N 5.579 125.958 120.300 0.130 0.000 2.356 14 Y HA 0.636 5.186 4.550 -0.000 0.000 0.334 14 Y C 0.172 176.104 175.900 0.052 0.000 0.958 14 Y CA -0.604 57.549 58.100 0.089 0.000 1.196 14 Y CB 1.490 39.977 38.460 0.045 0.000 1.137 14 Y HN 0.614 nan 8.280 nan 0.000 0.485 15 M N 5.138 124.850 119.600 0.186 0.000 2.456 15 M HA 0.588 5.067 4.480 -0.000 0.000 0.324 15 M C -1.419 174.877 176.300 -0.007 0.000 1.124 15 M CA -0.257 55.075 55.300 0.053 0.000 0.959 15 M CB 2.090 34.699 32.600 0.014 0.000 1.692 15 M HN 0.827 nan 8.290 nan 0.000 0.444 16 E N 3.086 123.191 120.200 -0.159 0.000 2.372 16 E HA 0.824 5.174 4.350 -0.000 0.000 0.279 16 E C -1.166 175.133 176.600 -0.502 0.000 0.946 16 E CA -1.112 55.078 56.400 -0.350 0.000 0.769 16 E CB 2.223 31.804 29.700 -0.198 0.000 1.230 16 E HN 0.919 nan 8.360 nan 0.000 0.442 17 G N 0.287 108.582 108.800 -0.842 0.000 2.364 17 G HA2 0.497 4.457 3.960 -0.000 0.000 0.286 17 G HA3 0.497 4.457 3.960 -0.000 0.000 0.286 17 G C -1.438 173.229 174.900 -0.389 0.000 1.241 17 G CA 0.056 44.828 45.100 -0.548 0.000 0.887 17 G HN 0.721 nan 8.290 nan 0.000 0.484 18 T N -1.423 113.136 114.554 0.009 0.000 3.105 18 T HA 0.573 4.923 4.350 -0.000 0.000 0.321 18 T C -1.637 173.163 174.700 0.167 0.000 1.135 18 T CA -0.345 61.867 62.100 0.187 0.000 1.053 18 T CB 1.557 70.440 68.868 0.024 0.000 1.133 18 T HN 1.075 nan 8.240 nan 0.000 0.463 19 V N 5.040 125.033 119.914 0.131 0.000 2.487 19 V HA 0.475 4.595 4.120 -0.000 0.000 0.298 19 V C -0.034 176.039 176.094 -0.036 0.000 1.028 19 V CA -1.061 61.158 62.300 -0.135 0.000 0.860 19 V CB 1.273 32.592 31.823 -0.840 0.000 0.991 19 V HN 1.089 nan 8.190 nan 0.000 0.427 20 N N 4.518 123.233 118.700 0.026 0.000 2.666 20 N HA -0.241 4.499 4.740 -0.000 0.000 0.274 20 N C 0.714 176.257 175.510 0.055 0.000 1.043 20 N CA 1.178 54.264 53.050 0.061 0.000 0.782 20 N CB -1.186 37.348 38.487 0.077 0.000 0.912 20 N HN 0.931 nan 8.380 nan 0.000 0.556 21 N N -1.290 117.418 118.700 0.014 0.000 2.681 21 N HA -0.313 4.427 4.740 -0.000 0.000 0.250 21 N C -0.681 174.766 175.510 -0.106 0.000 1.133 21 N CA 0.957 53.971 53.050 -0.060 0.000 0.732 21 N CB -0.694 37.779 38.487 -0.024 0.000 1.107 21 N HN 0.725 nan 8.380 nan 0.000 0.559 22 H N -0.160 118.854 119.070 -0.093 0.000 2.685 22 H HA 0.292 4.848 4.556 -0.000 0.000 0.307 22 H C -0.287 175.097 175.328 0.094 0.000 1.017 22 H CA -0.408 55.635 56.048 -0.009 0.000 1.237 22 H CB 0.388 30.244 29.762 0.156 0.000 1.409 22 H HN 0.175 nan 8.280 nan 0.000 0.488 23 H N 4.577 123.636 119.070 -0.018 0.000 2.790 23 H HA 0.264 4.820 4.556 -0.000 0.000 0.358 23 H C -0.531 174.917 175.328 0.201 0.000 1.103 23 H CA 0.691 56.766 56.048 0.044 0.000 1.426 23 H CB 0.456 30.179 29.762 -0.065 0.000 1.424 23 H HN 0.553 nan 8.280 nan 0.000 0.599 24 F N -1.702 118.380 119.950 0.221 0.000 2.688 24 F HA 0.571 5.098 4.527 -0.000 0.000 0.308 24 F C -1.762 174.143 175.800 0.174 0.000 1.117 24 F CA -1.265 56.867 58.000 0.220 0.000 0.976 24 F CB 1.428 40.627 39.000 0.331 0.000 1.291 24 F HN 0.268 nan 8.300 nan 0.000 0.439 25 K N 2.638 123.153 120.400 0.192 0.000 2.316 25 K HA 0.809 5.129 4.320 -0.000 0.000 0.251 25 K C -1.664 175.136 176.600 0.333 0.000 0.934 25 K CA -0.745 55.622 56.287 0.134 0.000 0.802 25 K CB 2.324 34.871 32.500 0.078 0.000 1.171 25 K HN 0.846 nan 8.250 nan 0.000 0.426 26 C N 1.014 120.532 119.300 0.362 0.000 2.707 26 C HA 0.675 5.135 4.460 -0.000 0.000 0.313 26 C C -0.082 175.114 174.990 0.343 0.000 1.209 26 C CA -0.726 58.545 59.018 0.422 0.000 1.635 26 C CB 1.623 29.755 27.740 0.653 0.000 2.206 26 C HN 0.921 nan 8.230 nan 0.000 0.485 27 T N -0.377 114.351 114.554 0.291 0.000 2.924 27 T HA 0.882 5.232 4.350 -0.000 0.000 0.291 27 T C -0.513 174.310 174.700 0.204 0.000 1.045 27 T CA -0.397 61.833 62.100 0.217 0.000 1.015 27 T CB 1.676 70.633 68.868 0.148 0.000 1.103 27 T HN 1.013 nan 8.240 nan 0.000 0.496 28 S N 0.321 116.104 115.700 0.139 0.000 2.618 28 S HA 0.784 5.254 4.470 -0.000 0.000 0.277 28 S C -1.409 173.207 174.600 0.027 0.000 1.138 28 S CA -0.943 57.324 58.200 0.112 0.000 0.844 28 S CB 2.160 65.485 63.200 0.209 0.000 1.127 28 S HN 0.888 nan 8.310 nan 0.000 0.474 29 E N -0.794 119.419 120.200 0.022 0.000 2.331 29 E HA 0.685 5.035 4.350 -0.000 0.000 0.275 29 E C -0.594 175.994 176.600 -0.020 0.000 0.895 29 E CA -0.968 55.428 56.400 -0.006 0.000 0.753 29 E CB 2.280 31.989 29.700 0.015 0.000 1.216 29 E HN 1.000 nan 8.360 nan 0.000 0.434 30 G N 1.478 110.243 108.800 -0.058 0.000 2.649 30 G HA2 0.583 4.543 3.960 -0.000 0.000 0.290 30 G HA3 0.583 4.543 3.960 -0.000 0.000 0.290 30 G C -1.484 173.288 174.900 -0.212 0.000 1.426 30 G CA -0.612 44.419 45.100 -0.116 0.000 0.794 30 G HN 0.337 nan 8.290 nan 0.000 0.483 31 E N -1.488 118.539 120.200 -0.288 0.000 2.340 31 E HA 0.711 5.061 4.350 -0.000 0.000 0.273 31 E C -0.063 176.343 176.600 -0.325 0.000 0.891 31 E CA -0.441 55.720 56.400 -0.398 0.000 0.757 31 E CB 2.436 31.864 29.700 -0.454 0.000 1.231 31 E HN 0.914 nan 8.360 nan 0.000 0.439 32 G N 0.855 109.546 108.800 -0.182 0.000 2.692 32 G HA2 0.516 4.476 3.960 -0.000 0.000 0.291 32 G HA3 0.516 4.476 3.960 -0.000 0.000 0.291 32 G C -1.248 173.909 174.900 0.428 0.000 1.423 32 G CA -1.007 44.066 45.100 -0.045 0.000 0.843 32 G HN 0.235 nan 8.290 nan 0.000 0.486 33 K N 2.089 122.700 120.400 0.352 0.000 2.257 33 K HA 0.236 4.556 4.320 -0.000 0.000 0.270 33 K C -1.903 174.894 176.600 0.329 0.000 1.098 33 K CA -1.533 54.940 56.287 0.310 0.000 0.943 33 K CB 2.426 35.055 32.500 0.215 0.000 1.316 33 K HN 0.089 nan 8.250 nan 0.000 0.447 34 P HA -0.179 nan 4.420 nan 0.000 0.216 34 P C 0.437 177.569 177.300 -0.280 0.000 1.150 34 P CA 1.425 64.299 63.100 -0.376 0.000 0.843 34 P CB 0.077 31.270 31.700 -0.845 0.000 0.787 35 Y N -0.812 119.514 120.300 0.043 0.000 2.517 35 Y HA 0.029 4.579 4.550 -0.000 0.000 0.281 35 Y C 2.017 177.960 175.900 0.071 0.000 1.125 35 Y CA 0.426 58.557 58.100 0.053 0.000 1.283 35 Y CB -0.490 37.990 38.460 0.033 0.000 1.042 35 Y HN -0.053 nan 8.280 nan 0.000 0.547 36 E N -0.321 120.009 120.200 0.216 0.000 2.489 36 E HA 0.106 4.456 4.350 -0.000 0.000 0.193 36 E C 1.807 178.484 176.600 0.129 0.000 1.057 36 E CA 0.684 57.178 56.400 0.157 0.000 0.866 36 E CB -0.123 29.667 29.700 0.149 0.000 0.916 36 E HN 0.479 nan 8.360 nan 0.000 0.500 37 G N 2.388 111.269 108.800 0.135 0.000 2.180 37 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.263 37 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.263 37 G C 0.593 175.555 174.900 0.104 0.000 0.989 37 G CA 1.163 46.334 45.100 0.118 0.000 0.692 37 G HN 0.428 nan 8.290 nan 0.000 0.526 38 T N -2.338 112.290 114.554 0.124 0.000 2.943 38 T HA 0.741 5.091 4.350 -0.000 0.000 0.284 38 T C -0.436 174.241 174.700 -0.039 0.000 1.015 38 T CA 0.266 62.380 62.100 0.023 0.000 1.042 38 T CB 2.150 71.107 68.868 0.147 0.000 1.055 38 T HN 1.433 nan 8.240 nan 0.000 0.500 39 Q N -0.251 119.385 119.800 -0.275 0.000 2.574 39 Q HA 0.502 4.842 4.340 -0.000 0.000 0.265 39 Q C -1.796 174.057 176.000 -0.244 0.000 0.975 39 Q CA -0.997 54.579 55.803 -0.379 0.000 0.923 39 Q CB 1.052 29.382 28.738 -0.680 0.000 1.518 39 Q HN 0.590 nan 8.270 nan 0.000 0.401 40 T N 3.125 117.598 114.554 -0.136 0.000 2.829 40 T HA 0.650 5.000 4.350 -0.000 0.000 0.280 40 T C -0.599 174.047 174.700 -0.091 0.000 0.999 40 T CA -0.679 61.406 62.100 -0.024 0.000 0.983 40 T CB 1.074 69.968 68.868 0.043 0.000 0.968 40 T HN 0.480 nan 8.240 nan 0.000 0.446 41 M N 2.818 122.381 119.600 -0.061 0.000 2.321 41 M HA 0.463 4.943 4.480 -0.000 0.000 0.315 41 M C -0.513 175.723 176.300 -0.106 0.000 1.052 41 M CA -0.541 54.722 55.300 -0.062 0.000 0.936 41 M CB 2.112 34.701 32.600 -0.019 0.000 1.639 41 M HN 0.469 nan 8.290 nan 0.000 0.433 42 R N 3.372 123.828 120.500 -0.073 0.000 2.337 42 R HA 0.708 5.048 4.340 -0.000 0.000 0.319 42 R C -0.914 175.350 176.300 -0.060 0.000 0.954 42 R CA -0.281 55.775 56.100 -0.075 0.000 0.840 42 R CB 1.552 31.925 30.300 0.121 0.000 1.164 42 R HN 0.609 nan 8.270 nan 0.000 0.472 43 I N 2.687 123.105 120.570 -0.253 0.000 2.441 43 I HA 0.380 4.550 4.170 -0.000 0.000 0.295 43 I C -0.284 175.801 176.117 -0.054 0.000 0.994 43 I CA -0.850 60.334 61.300 -0.195 0.000 1.144 43 I CB 1.943 39.647 38.000 -0.493 0.000 1.314 43 I HN 0.297 nan 8.210 nan 0.000 0.445 44 K N 4.803 125.270 120.400 0.113 0.000 2.345 44 K HA 0.534 4.854 4.320 -0.000 0.000 0.255 44 K C -1.079 175.655 176.600 0.223 0.000 0.934 44 K CA -0.776 55.611 56.287 0.167 0.000 0.801 44 K CB 2.673 35.276 32.500 0.172 0.000 1.137 44 K HN 0.253 nan 8.250 nan 0.000 0.424 45 V N 3.764 123.810 119.914 0.220 0.000 2.470 45 V HA -0.003 4.117 4.120 -0.000 0.000 0.276 45 V C 0.955 177.171 176.094 0.203 0.000 1.040 45 V CA 0.041 62.500 62.300 0.266 0.000 1.008 45 V CB 0.984 32.943 31.823 0.227 0.000 0.990 45 V HN 0.761 nan 8.190 nan 0.000 0.477 46 V N 1.594 121.637 119.914 0.215 0.000 3.477 46 V HA 0.528 4.648 4.120 -0.000 0.000 0.297 46 V C 0.299 176.480 176.094 0.145 0.000 1.433 46 V CA 0.295 62.692 62.300 0.160 0.000 1.052 46 V CB 0.149 32.064 31.823 0.152 0.000 0.895 46 V HN 0.841 nan 8.190 nan 0.000 0.438 47 E N -0.565 119.744 120.200 0.181 0.000 2.388 47 E HA 0.511 4.861 4.350 -0.000 0.000 0.289 47 E C 0.274 177.008 176.600 0.225 0.000 0.944 47 E CA 0.237 56.733 56.400 0.159 0.000 0.792 47 E CB 1.446 31.218 29.700 0.119 0.000 1.239 47 E HN 0.579 nan 8.360 nan 0.000 0.412 48 G N 2.351 111.268 108.800 0.195 0.000 2.179 48 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 48 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 48 G C 0.432 175.541 174.900 0.348 0.000 0.990 48 G CA -0.236 45.029 45.100 0.274 0.000 0.646 48 G HN 0.767 nan 8.290 nan 0.000 0.517 49 G N 1.001 109.921 108.800 0.200 0.000 2.442 49 G HA2 0.577 4.537 3.960 -0.000 0.000 0.249 49 G HA3 0.577 4.537 3.960 -0.000 0.000 0.249 49 G C -1.126 173.832 174.900 0.096 0.000 1.263 49 G CA -0.105 45.065 45.100 0.116 0.000 0.846 49 G HN 0.353 nan 8.290 nan 0.000 0.555 50 P HA 0.286 nan 4.420 nan 0.000 0.280 50 P C -0.278 176.957 177.300 -0.108 0.000 1.244 50 P CA -0.488 62.598 63.100 -0.023 0.000 0.784 50 P CB 1.348 33.025 31.700 -0.039 0.000 0.913 51 L N 5.617 126.702 121.223 -0.231 0.000 2.360 51 L HA 0.152 4.492 4.340 -0.000 0.000 0.276 51 L C -1.187 175.315 176.870 -0.614 0.000 1.121 51 L CA -1.570 52.939 54.840 -0.553 0.000 0.845 51 L CB 1.054 42.649 42.059 -0.774 0.000 1.143 51 L HN 0.271 nan 8.230 nan 0.000 0.452 52 P HA -0.078 nan 4.420 nan 0.000 0.225 52 P C -0.337 176.799 177.300 -0.273 0.000 1.156 52 P CA 0.794 63.679 63.100 -0.358 0.000 0.787 52 P CB 0.110 31.655 31.700 -0.258 0.000 0.802 53 F N -1.574 118.204 119.950 -0.287 0.000 2.440 53 F HA 0.769 5.296 4.527 -0.000 0.000 0.328 53 F C 0.296 175.960 175.800 -0.227 0.000 1.070 53 F CA -2.577 55.248 58.000 -0.291 0.000 1.011 53 F CB 0.073 38.813 39.000 -0.434 0.000 1.226 53 F HN -0.237 nan 8.300 nan 0.000 0.491 54 A N 2.407 125.217 122.820 -0.017 0.000 2.548 54 A HA 0.072 4.392 4.320 -0.000 0.000 0.247 54 A C 0.701 178.334 177.584 0.080 0.000 1.067 54 A CA -0.272 51.760 52.037 -0.009 0.000 0.757 54 A CB -0.721 18.270 19.000 -0.016 0.000 0.996 54 A HN 0.986 nan 8.150 nan 0.000 0.504 55 F N 1.718 121.627 119.950 -0.069 0.000 2.250 55 F HA -0.196 4.331 4.527 -0.000 0.000 0.301 55 F C 1.607 177.484 175.800 0.128 0.000 1.077 55 F CA 2.179 60.179 58.000 -0.000 0.000 1.348 55 F CB 0.100 39.065 39.000 -0.059 0.000 1.040 55 F HN 0.729 nan 8.300 nan 0.000 0.509 56 D N 0.820 121.379 120.400 0.266 0.000 2.254 56 D HA -0.247 4.393 4.640 -0.000 0.000 0.201 56 D C 2.174 178.755 176.300 0.468 0.000 0.998 56 D CA 1.854 56.033 54.000 0.298 0.000 0.885 56 D CB -0.459 40.341 40.800 -0.001 0.000 0.915 56 D HN 0.595 nan 8.370 nan 0.000 0.460 57 I N -2.699 118.033 120.570 0.270 0.000 3.111 57 I HA -0.032 4.138 4.170 -0.000 0.000 0.272 57 I C 1.647 177.858 176.117 0.157 0.000 1.268 57 I CA 0.545 62.034 61.300 0.315 0.000 1.467 57 I CB -0.175 37.830 38.000 0.009 0.000 1.087 57 I HN -0.099 nan 8.210 nan 0.000 0.467 58 L N 0.976 122.213 121.223 0.023 0.000 2.554 58 L HA 0.286 4.626 4.340 -0.000 0.000 0.225 58 L C 2.825 179.809 176.870 0.189 0.000 1.104 58 L CA 0.541 55.361 54.840 -0.034 0.000 0.866 58 L CB -0.252 41.609 42.059 -0.329 0.000 1.047 58 L HN 0.277 nan 8.230 nan 0.000 0.468 59 A N 0.633 123.619 122.820 0.277 0.000 1.930 59 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 59 A C 2.357 180.048 177.584 0.180 0.000 1.175 59 A CA 2.093 54.353 52.037 0.371 0.000 0.627 59 A CB -0.762 18.480 19.000 0.403 0.000 0.815 59 A HN 0.463 nan 8.150 nan 0.000 0.443 60 T N -3.132 111.376 114.554 -0.077 0.000 3.113 60 T HA 0.007 4.357 4.350 -0.000 0.000 0.263 60 T C 1.618 176.234 174.700 -0.140 0.000 1.143 60 T CA 1.425 63.371 62.100 -0.256 0.000 1.090 60 T CB -0.239 68.255 68.868 -0.623 0.000 0.922 60 T HN 0.247 nan 8.240 nan 0.000 0.521 61 S N 0.370 116.077 115.700 0.012 0.000 2.470 61 S HA 0.319 4.789 4.470 -0.000 0.000 0.225 61 S C 0.298 174.919 174.600 0.036 0.000 1.006 61 S CA -0.192 58.068 58.200 0.099 0.000 0.934 61 S CB -0.265 62.906 63.200 -0.048 0.000 0.778 61 S HN 0.513 nan 8.310 nan 0.000 0.517 67 R N 1.202 121.749 120.500 0.078 0.000 2.275 67 R HA 0.085 4.425 4.340 -0.000 0.000 0.199 67 R C 1.441 177.613 176.300 -0.213 0.000 0.989 67 R CA 0.865 56.720 56.100 -0.408 0.000 1.016 67 R CB -0.959 28.446 30.300 -1.492 0.000 0.918 67 R HN 0.558 nan 8.270 nan 0.000 0.473 68 T N 0.548 115.227 114.554 0.208 0.000 3.007 68 T HA -0.001 4.349 4.350 -0.000 0.000 0.270 68 T C 0.371 174.903 174.700 -0.281 0.000 1.107 68 T CA 0.792 62.935 62.100 0.070 0.000 1.118 68 T CB -0.147 68.771 68.868 0.084 0.000 0.889 68 T HN 0.061 nan 8.240 nan 0.000 0.506 69 F N 1.724 121.702 119.950 0.046 0.000 2.441 69 F HA 0.514 5.041 4.527 0.000 0.000 0.337 69 F C -0.070 175.731 175.800 0.001 0.000 1.182 69 F CA -0.946 57.056 58.000 0.005 0.000 1.279 69 F CB -0.211 38.802 39.000 0.022 0.000 1.614 69 F HN -0.022 nan 8.300 nan 0.000 0.574 70 I N 0.884 121.522 120.570 0.113 0.000 2.534 70 I HA 0.158 4.328 4.170 -0.000 0.000 0.288 70 I C -0.323 175.889 176.117 0.159 0.000 1.077 70 I CA -0.707 60.664 61.300 0.118 0.000 1.051 70 I CB 2.064 40.158 38.000 0.157 0.000 1.234 70 I HN 0.255 nan 8.210 nan 0.000 0.425 71 N N 5.215 123.963 118.700 0.080 0.000 2.399 71 N HA 0.106 4.846 4.740 -0.000 0.000 0.259 71 N C -0.759 174.773 175.510 0.037 0.000 1.160 71 N CA -0.460 52.646 53.050 0.093 0.000 0.946 71 N CB 0.313 38.840 38.487 0.066 0.000 1.156 71 N HN 0.542 nan 8.380 nan 0.000 0.489 72 H N 1.927 120.989 119.070 -0.015 0.000 2.911 72 H HA 0.109 4.665 4.556 -0.000 0.000 0.273 72 H C 0.454 175.734 175.328 -0.080 0.000 1.157 72 H CA -0.178 55.817 56.048 -0.087 0.000 1.402 72 H CB 0.627 30.321 29.762 -0.113 0.000 1.463 72 H HN 0.516 nan 8.280 nan 0.000 0.475 73 T N 0.164 114.675 114.554 -0.071 0.000 2.852 73 T HA 0.269 4.618 4.350 -0.000 0.000 0.281 73 T C 0.775 175.448 174.700 -0.045 0.000 0.993 73 T CA -0.581 61.498 62.100 -0.035 0.000 0.933 73 T CB 1.448 70.297 68.868 -0.032 0.000 1.187 73 T HN 0.774 nan 8.240 nan 0.000 0.559 74 Q N -0.107 119.702 119.800 0.014 0.000 2.075 74 Q HA -0.246 4.094 4.340 -0.000 0.000 0.379 74 Q C 0.969 177.010 176.000 0.068 0.000 0.742 74 Q CA 1.806 57.651 55.803 0.070 0.000 0.973 74 Q CB -1.950 26.883 28.738 0.158 0.000 2.260 74 Q HN 1.168 nan 8.270 nan 0.000 0.824 75 G N -0.197 108.658 108.800 0.092 0.000 5.021 75 G HA2 0.486 4.446 3.960 -0.000 0.000 0.254 75 G HA3 0.486 4.446 3.960 -0.000 0.000 0.254 75 G C -0.385 174.529 174.900 0.022 0.000 0.932 75 G CA -0.429 44.709 45.100 0.063 0.000 0.743 75 G HN 0.217 nan 8.290 nan 0.000 0.441 76 I N 2.289 122.800 120.570 -0.097 0.000 2.578 76 I HA 0.138 4.307 4.170 -0.000 0.000 0.286 76 I C -1.877 174.165 176.117 -0.126 0.000 1.126 76 I CA -1.522 59.639 61.300 -0.231 0.000 1.380 76 I CB 1.016 38.608 38.000 -0.680 0.000 1.408 76 I HN -0.051 nan 8.210 nan 0.000 0.532 77 P HA -0.118 nan 4.420 nan 0.000 0.258 77 P C -0.463 176.726 177.300 -0.185 0.000 1.172 77 P CA 0.207 63.252 63.100 -0.091 0.000 0.762 77 P CB 0.289 31.968 31.700 -0.034 0.000 0.764 78 D N 3.627 123.856 120.400 -0.285 0.000 2.522 78 D HA 0.032 4.672 4.640 -0.000 0.000 0.218 78 D C 0.990 177.072 176.300 -0.362 0.000 1.149 78 D CA -0.447 53.212 54.000 -0.567 0.000 0.981 78 D CB -0.334 40.135 40.800 -0.552 0.000 1.041 78 D HN 0.192 nan 8.370 nan 0.000 0.518 79 F N 2.488 122.102 119.950 -0.560 0.000 2.135 79 F HA -0.332 4.195 4.527 -0.000 0.000 0.300 79 F C 1.143 176.523 175.800 -0.701 0.000 1.074 79 F CA 1.815 59.419 58.000 -0.659 0.000 1.262 79 F CB -0.237 38.202 39.000 -0.936 0.000 1.013 79 F HN 0.328 nan 8.300 nan 0.000 0.489 80 F N -0.180 119.578 119.950 -0.319 0.000 2.118 80 F HA -0.060 4.467 4.527 0.000 0.000 0.293 80 F C 2.297 178.046 175.800 -0.085 0.000 1.102 80 F CA 1.196 58.902 58.000 -0.489 0.000 1.247 80 F CB -0.739 37.953 39.000 -0.513 0.000 1.017 80 F HN -0.292 nan 8.300 nan 0.000 0.475 81 K N 0.222 120.703 120.400 0.136 0.000 2.283 81 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 81 K C 1.896 178.605 176.600 0.181 0.000 1.048 81 K CA 0.958 57.393 56.287 0.246 0.000 0.948 81 K CB -0.232 32.306 32.500 0.064 0.000 0.742 81 K HN 0.404 nan 8.250 nan 0.000 0.458 82 Q N 0.148 119.931 119.800 -0.029 0.000 2.083 82 Q HA -0.076 4.264 4.340 -0.000 0.000 0.198 82 Q C 1.853 177.797 176.000 -0.093 0.000 0.969 82 Q CA 1.610 57.370 55.803 -0.072 0.000 0.838 82 Q CB 0.108 28.750 28.738 -0.160 0.000 0.900 82 Q HN 0.283 nan 8.270 nan 0.000 0.436 83 S N 0.120 115.684 115.700 -0.227 0.000 2.603 83 S HA -0.006 4.464 4.470 -0.000 0.000 0.229 83 S C 0.178 174.620 174.600 -0.265 0.000 0.972 83 S CA 0.151 58.184 58.200 -0.279 0.000 0.935 83 S CB -0.261 62.718 63.200 -0.368 0.000 0.769 83 S HN 0.109 nan 8.310 nan 0.000 0.536 84 F N 2.840 122.819 119.950 0.049 0.000 2.427 84 F HA 0.330 4.857 4.527 -0.000 0.000 0.352 84 F C -1.182 174.631 175.800 0.022 0.000 1.100 84 F CA -2.280 55.749 58.000 0.049 0.000 1.191 84 F CB 0.730 39.767 39.000 0.063 0.000 1.128 84 F HN -0.045 nan 8.300 nan 0.000 0.533 85 P HA 0.005 nan 4.420 nan 0.000 0.245 85 P C 0.374 177.770 177.300 0.159 0.000 1.206 85 P CA 0.753 63.982 63.100 0.215 0.000 0.781 85 P CB 0.274 32.048 31.700 0.122 0.000 0.994 86 E N 0.006 120.234 120.200 0.046 0.000 2.230 86 E HA 0.268 4.618 4.350 -0.000 0.000 0.192 86 E C 1.374 177.922 176.600 -0.087 0.000 0.987 86 E CA 0.811 57.207 56.400 -0.008 0.000 0.841 86 E CB -0.643 29.038 29.700 -0.031 0.000 0.783 86 E HN 0.262 nan 8.360 nan 0.000 0.481 87 G N 0.108 108.722 108.800 -0.311 0.000 2.615 87 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.218 87 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.218 87 G C -0.309 174.401 174.900 -0.318 0.000 1.339 87 G CA -0.357 44.353 45.100 -0.650 0.000 0.884 87 G HN 0.314 nan 8.290 nan 0.000 0.559 88 F N -2.197 117.600 119.950 -0.255 0.000 2.980 88 F HA 0.967 5.494 4.527 0.000 0.000 0.335 88 F C 0.318 176.155 175.800 0.062 0.000 1.210 88 F CA -0.094 57.867 58.000 -0.064 0.000 0.986 88 F CB 1.227 40.247 39.000 0.035 0.000 1.469 88 F HN 1.372 nan 8.300 nan 0.000 0.519 89 T N -2.253 112.566 114.554 0.441 0.000 2.812 89 T HA 0.694 5.044 4.350 -0.000 0.000 0.294 89 T C -1.787 173.245 174.700 0.554 0.000 1.159 89 T CA -0.708 61.557 62.100 0.275 0.000 1.008 89 T CB 2.321 71.241 68.868 0.087 0.000 1.289 89 T HN 1.412 nan 8.240 nan 0.000 0.514 90 W N 0.550 121.972 121.300 0.204 0.000 3.213 90 W HA 0.690 5.350 4.660 -0.000 0.000 0.318 90 W C -1.854 174.644 176.519 -0.034 0.000 1.248 90 W CA -0.962 56.438 57.345 0.091 0.000 1.187 90 W CB 1.092 30.626 29.460 0.124 0.000 1.403 90 W HN 1.062 nan 8.180 nan 0.000 0.556 91 E N 2.455 122.823 120.200 0.280 0.000 2.260 91 E HA 0.598 4.948 4.350 -0.000 0.000 0.266 91 E C -1.622 175.085 176.600 0.178 0.000 0.887 91 E CA -0.974 55.517 56.400 0.151 0.000 0.777 91 E CB 3.105 32.824 29.700 0.031 0.000 1.205 91 E HN 0.528 nan 8.360 nan 0.000 0.414 92 R N 2.432 123.076 120.500 0.240 0.000 2.599 92 R HA 0.508 4.848 4.340 -0.000 0.000 0.295 92 R C -1.401 174.958 176.300 0.098 0.000 0.963 92 R CA -0.758 55.432 56.100 0.150 0.000 0.883 92 R CB 2.122 32.507 30.300 0.141 0.000 1.171 92 R HN 0.477 nan 8.270 nan 0.000 0.450 93 V N 2.992 122.955 119.914 0.081 0.000 2.378 93 V HA 0.367 4.487 4.120 -0.000 0.000 0.288 93 V C -0.304 175.852 176.094 0.103 0.000 1.016 93 V CA -0.721 61.624 62.300 0.075 0.000 0.840 93 V CB 1.565 33.420 31.823 0.053 0.000 0.994 93 V HN 0.767 nan 8.190 nan 0.000 0.431 94 T N 3.483 118.096 114.554 0.099 0.000 2.771 94 T HA 0.515 4.865 4.350 -0.000 0.000 0.281 94 T C 0.060 174.834 174.700 0.124 0.000 0.982 94 T CA -0.279 61.888 62.100 0.112 0.000 0.978 94 T CB 1.245 70.150 68.868 0.061 0.000 0.930 94 T HN 0.708 nan 8.240 nan 0.000 0.447 95 T N 3.776 118.368 114.554 0.063 0.000 2.815 95 T HA 0.430 4.780 4.350 -0.000 0.000 0.289 95 T C -0.762 173.954 174.700 0.027 0.000 1.000 95 T CA -0.553 61.587 62.100 0.067 0.000 0.958 95 T CB 0.279 69.164 68.868 0.029 0.000 0.944 95 T HN 0.356 nan 8.240 nan 0.000 0.442 96 Y N 1.421 121.705 120.300 -0.027 0.000 2.301 96 Y HA 0.215 4.765 4.550 0.000 0.000 0.328 96 Y C 1.785 177.681 175.900 -0.006 0.000 1.242 96 Y CA -0.821 57.289 58.100 0.017 0.000 1.323 96 Y CB 0.654 39.113 38.460 -0.002 0.000 1.266 96 Y HN 0.677 nan 8.280 nan 0.000 0.527 97 E N 0.375 120.665 120.200 0.150 0.000 2.482 97 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 97 E C 0.311 176.956 176.600 0.074 0.000 1.047 97 E CA 0.814 57.263 56.400 0.083 0.000 0.869 97 E CB 0.084 29.823 29.700 0.065 0.000 0.836 97 E HN 0.635 nan 8.360 nan 0.000 0.520 98 D N -0.994 119.465 120.400 0.097 0.000 2.368 98 D HA 0.071 4.711 4.640 -0.000 0.000 0.218 98 D C 1.240 177.541 176.300 0.001 0.000 1.112 98 D CA 0.524 54.555 54.000 0.052 0.000 0.834 98 D CB 0.622 41.461 40.800 0.065 0.000 0.953 98 D HN 0.157 nan 8.370 nan 0.000 0.505 99 G N -0.429 108.363 108.800 -0.014 0.000 2.339 99 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.209 99 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.209 99 G C 0.762 175.537 174.900 -0.209 0.000 1.015 99 G CA -0.139 44.913 45.100 -0.079 0.000 0.635 99 G HN 0.734 nan 8.290 nan 0.000 0.499 100 G N 0.127 108.667 108.800 -0.432 0.000 2.305 100 G HA2 0.520 4.480 3.960 -0.000 0.000 0.243 100 G HA3 0.520 4.480 3.960 -0.000 0.000 0.243 100 G C -0.237 174.257 174.900 -0.677 0.000 1.288 100 G CA 0.774 45.187 45.100 -1.145 0.000 0.901 100 G HN 1.147 nan 8.290 nan 0.000 0.516 101 V N 4.520 124.123 119.914 -0.518 0.000 2.483 101 V HA 0.337 4.457 4.120 -0.000 0.000 0.297 101 V C -0.485 175.625 176.094 0.026 0.000 1.027 101 V CA -0.965 61.265 62.300 -0.116 0.000 0.855 101 V CB 1.645 33.440 31.823 -0.046 0.000 0.995 101 V HN 0.636 nan 8.190 nan 0.000 0.424 102 L N 5.122 126.453 121.223 0.180 0.000 2.316 102 L HA 0.622 4.962 4.340 -0.000 0.000 0.280 102 L C -0.070 176.881 176.870 0.134 0.000 1.006 102 L CA 0.311 55.289 54.840 0.230 0.000 0.836 102 L CB 1.428 43.702 42.059 0.359 0.000 1.221 102 L HN 0.689 nan 8.230 nan 0.000 0.418 103 T N 4.967 119.577 114.554 0.092 0.000 2.733 103 T HA 0.693 5.043 4.350 -0.000 0.000 0.294 103 T C 0.066 174.795 174.700 0.048 0.000 0.956 103 T CA -0.317 61.821 62.100 0.062 0.000 0.987 103 T CB 1.056 69.947 68.868 0.038 0.000 0.920 103 T HN 0.742 nan 8.240 nan 0.000 0.470 104 A N 3.503 126.366 122.820 0.070 0.000 2.318 104 A HA 0.712 5.032 4.320 -0.000 0.000 0.317 104 A C 0.200 177.719 177.584 -0.109 0.000 1.159 104 A CA -0.765 51.289 52.037 0.028 0.000 0.799 104 A CB 0.741 19.835 19.000 0.157 0.000 1.194 104 A HN 0.678 nan 8.150 nan 0.000 0.479 105 T N 2.496 116.894 114.554 -0.259 0.000 2.797 105 T HA 0.588 4.937 4.350 -0.000 0.000 0.279 105 T C -0.530 173.813 174.700 -0.595 0.000 0.991 105 T CA -0.495 61.389 62.100 -0.361 0.000 0.979 105 T CB 1.326 70.070 68.868 -0.206 0.000 0.943 105 T HN 0.657 nan 8.240 nan 0.000 0.444 106 Q N 2.031 121.335 119.800 -0.826 0.000 2.331 106 Q HA 0.354 4.694 4.340 -0.000 0.000 0.272 106 Q C -1.928 173.747 176.000 -0.542 0.000 1.062 106 Q CA -0.596 54.657 55.803 -0.916 0.000 0.806 106 Q CB 2.805 30.383 28.738 -1.934 0.000 1.312 106 Q HN 0.765 nan 8.270 nan 0.000 0.431 107 D N 0.892 121.097 120.400 -0.325 0.000 2.256 107 D HA 0.471 5.111 4.640 -0.000 0.000 0.246 107 D C -1.348 174.869 176.300 -0.138 0.000 1.042 107 D CA 0.010 53.898 54.000 -0.186 0.000 0.841 107 D CB 1.482 42.223 40.800 -0.099 0.000 1.223 107 D HN 0.255 nan 8.370 nan 0.000 0.470 108 T N 2.198 116.638 114.554 -0.190 0.000 2.809 108 T HA 0.599 4.949 4.350 -0.000 0.000 0.284 108 T C -0.769 173.875 174.700 -0.093 0.000 0.992 108 T CA -0.731 61.268 62.100 -0.168 0.000 0.957 108 T CB 1.089 69.522 68.868 -0.726 0.000 0.942 108 T HN 0.429 nan 8.240 nan 0.000 0.439 109 S N 2.718 118.489 115.700 0.119 0.000 2.661 109 S HA 0.875 5.345 4.470 -0.000 0.000 0.285 109 S C -1.482 173.272 174.600 0.256 0.000 1.138 109 S CA -0.998 57.294 58.200 0.152 0.000 0.855 109 S CB 1.772 65.032 63.200 0.100 0.000 1.136 109 S HN 0.509 nan 8.310 nan 0.000 0.484 110 L N 1.428 122.795 121.223 0.241 0.000 2.446 110 L HA 0.538 4.878 4.340 -0.000 0.000 0.268 110 L C -1.473 175.458 176.870 0.103 0.000 0.975 110 L CA -0.107 54.836 54.840 0.171 0.000 0.848 110 L CB 1.514 43.701 42.059 0.214 0.000 1.225 110 L HN 0.918 nan 8.230 nan 0.000 0.410 111 Q N 3.048 122.885 119.800 0.061 0.000 2.274 111 Q HA 0.491 4.831 4.340 -0.000 0.000 0.268 111 Q C -1.020 174.996 176.000 0.026 0.000 1.015 111 Q CA -0.857 54.974 55.803 0.047 0.000 0.775 111 Q CB 1.823 30.593 28.738 0.054 0.000 1.256 111 Q HN 0.562 nan 8.270 nan 0.000 0.442 112 D N 1.726 122.137 120.400 0.018 0.000 2.772 112 D HA -0.189 4.451 4.640 -0.000 0.000 0.233 112 D C 0.949 177.244 176.300 -0.008 0.000 1.143 112 D CA 2.182 56.185 54.000 0.005 0.000 0.700 112 D CB -1.213 39.590 40.800 0.005 0.000 1.076 112 D HN 1.173 nan 8.370 nan 0.000 0.430 113 G N -1.284 107.510 108.800 -0.011 0.000 2.179 113 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 113 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 113 G C 0.567 175.451 174.900 -0.027 0.000 0.977 113 G CA 0.353 45.437 45.100 -0.025 0.000 0.641 113 G HN 0.955 nan 8.290 nan 0.000 0.533 114 C N 1.773 121.063 119.300 -0.018 0.000 2.298 114 C HA 0.731 5.191 4.460 -0.000 0.000 0.323 114 C C 0.968 175.941 174.990 -0.029 0.000 1.284 114 C CA -1.274 57.737 59.018 -0.011 0.000 1.577 114 C CB -0.276 27.459 27.740 -0.008 0.000 2.249 114 C HN 0.412 nan 8.230 nan 0.000 0.497 115 L N 6.977 128.167 121.223 -0.055 0.000 2.433 115 L HA 0.297 4.637 4.340 -0.000 0.000 0.275 115 L C -0.062 176.655 176.870 -0.255 0.000 1.128 115 L CA 0.359 55.143 54.840 -0.092 0.000 0.875 115 L CB 0.201 42.233 42.059 -0.045 0.000 1.171 115 L HN 0.586 nan 8.230 nan 0.000 0.463 116 I N 3.843 124.359 120.570 -0.089 0.000 2.377 116 I HA 0.333 4.503 4.170 -0.000 0.000 0.293 116 I C -0.667 175.539 176.117 0.149 0.000 0.987 116 I CA -0.191 61.079 61.300 -0.050 0.000 1.185 116 I CB 1.205 39.268 38.000 0.104 0.000 1.341 116 I HN 0.237 nan 8.210 nan 0.000 0.455 117 Y N 4.457 124.793 120.300 0.060 0.000 2.409 117 Y HA 0.498 5.048 4.550 -0.000 0.000 0.343 117 Y C -0.048 175.910 175.900 0.098 0.000 0.973 117 Y CA -1.661 56.469 58.100 0.050 0.000 1.064 117 Y CB 1.490 39.986 38.460 0.059 0.000 1.207 117 Y HN 0.431 nan 8.280 nan 0.000 0.452 118 N N 1.955 120.765 118.700 0.183 0.000 2.448 118 N HA 0.509 5.249 4.740 -0.000 0.000 0.279 118 N C -1.782 173.684 175.510 -0.072 0.000 1.025 118 N CA -0.303 52.808 53.050 0.102 0.000 0.898 118 N CB 2.557 41.081 38.487 0.062 0.000 1.303 118 N HN 0.264 nan 8.380 nan 0.000 0.495 119 V N 2.306 122.174 119.914 -0.077 0.000 2.487 119 V HA 0.353 4.473 4.120 -0.000 0.000 0.298 119 V C -0.165 175.827 176.094 -0.170 0.000 1.028 119 V CA -0.700 61.484 62.300 -0.193 0.000 0.860 119 V CB 1.998 33.695 31.823 -0.210 0.000 0.991 119 V HN 0.458 nan 8.190 nan 0.000 0.427 120 K N 4.726 125.007 120.400 -0.198 0.000 2.527 120 K HA 0.615 4.935 4.320 -0.000 0.000 0.240 120 K C -1.002 175.520 176.600 -0.129 0.000 0.989 120 K CA -0.109 56.083 56.287 -0.158 0.000 0.985 120 K CB 0.688 33.105 32.500 -0.138 0.000 1.221 120 K HN 0.640 nan 8.250 nan 0.000 0.458 121 I N 3.823 124.330 120.570 -0.105 0.000 2.428 121 I HA 0.472 4.642 4.170 -0.000 0.000 0.296 121 I C -0.180 175.935 176.117 -0.002 0.000 0.985 121 I CA -0.947 60.342 61.300 -0.018 0.000 1.260 121 I CB 1.344 39.409 38.000 0.108 0.000 1.389 121 I HN 0.457 nan 8.210 nan 0.000 0.484 122 R N 4.269 124.789 120.500 0.032 0.000 2.569 122 R HA 0.543 4.883 4.340 -0.000 0.000 0.293 122 R C -0.944 175.403 176.300 0.077 0.000 1.186 122 R CA -0.513 55.617 56.100 0.051 0.000 0.956 122 R CB 0.666 30.983 30.300 0.028 0.000 1.196 122 R HN 0.624 nan 8.270 nan 0.000 0.444 123 G N 2.015 110.871 108.800 0.092 0.000 2.372 123 G HA2 0.531 4.490 3.960 -0.000 0.000 0.283 123 G HA3 0.531 4.490 3.960 -0.000 0.000 0.283 123 G C -0.512 174.517 174.900 0.215 0.000 1.177 123 G CA -0.149 45.081 45.100 0.217 0.000 0.842 123 G HN 0.907 nan 8.290 nan 0.000 0.503 124 V N 0.429 120.450 119.914 0.179 0.000 2.962 124 V HA 0.775 4.895 4.120 -0.000 0.000 0.313 124 V C 0.394 176.460 176.094 -0.048 0.000 1.099 124 V CA -0.794 61.557 62.300 0.085 0.000 0.971 124 V CB 1.808 33.648 31.823 0.028 0.000 1.028 124 V HN 0.851 nan 8.190 nan 0.000 0.430 125 N N 0.438 119.133 118.700 -0.009 0.000 2.984 125 N HA -0.193 4.547 4.740 -0.000 0.000 0.227 125 N C -0.452 174.982 175.510 -0.126 0.000 0.903 125 N CA 1.214 54.215 53.050 -0.081 0.000 0.995 125 N CB -1.720 36.689 38.487 -0.130 0.000 1.065 125 N HN 0.820 nan 8.380 nan 0.000 0.585 126 F N 2.338 122.243 119.950 -0.075 0.000 2.612 126 F HA 0.105 4.632 4.527 -0.000 0.000 0.389 126 F C -1.195 174.571 175.800 -0.058 0.000 1.055 126 F CA -0.443 57.496 58.000 -0.101 0.000 1.232 126 F CB 0.043 38.951 39.000 -0.154 0.000 1.044 126 F HN 0.007 nan 8.300 nan 0.000 0.560 127 P HA 0.035 nan 4.420 nan 0.000 0.271 127 P C 0.422 177.758 177.300 0.061 0.000 1.216 127 P CA -0.121 63.009 63.100 0.049 0.000 0.776 127 P CB 1.229 32.946 31.700 0.028 0.000 0.881 128 S N 2.804 118.530 115.700 0.043 0.000 2.372 128 S HA -0.226 4.244 4.470 -0.000 0.000 0.227 128 S C 1.200 175.816 174.600 0.026 0.000 1.044 128 S CA 1.472 59.692 58.200 0.034 0.000 1.050 128 S CB -1.014 62.201 63.200 0.024 0.000 0.901 128 S HN 0.477 nan 8.310 nan 0.000 0.447 129 N N 2.050 120.763 118.700 0.023 0.000 2.280 129 N HA 0.248 4.988 4.740 -0.000 0.000 0.192 129 N C 0.840 176.361 175.510 0.018 0.000 1.109 129 N CA 0.587 53.646 53.050 0.016 0.000 0.855 129 N CB -0.160 38.334 38.487 0.012 0.000 0.974 129 N HN 0.560 nan 8.380 nan 0.000 0.482 130 G N 1.820 110.637 108.800 0.030 0.000 2.667 130 G HA2 0.152 4.112 3.960 -0.000 0.000 0.250 130 G HA3 0.152 4.112 3.960 -0.000 0.000 0.250 130 G C -1.384 173.531 174.900 0.025 0.000 1.212 130 G CA -0.695 44.427 45.100 0.035 0.000 0.874 130 G HN -0.008 nan 8.290 nan 0.000 0.561 131 P HA -0.031 nan 4.420 nan 0.000 0.221 131 P C 1.930 179.223 177.300 -0.011 0.000 1.150 131 P CA 0.162 63.261 63.100 -0.000 0.000 0.800 131 P CB 0.127 31.824 31.700 -0.006 0.000 0.787 132 V N -0.129 119.786 119.914 0.002 0.000 2.244 132 V HA -0.204 3.915 4.120 -0.000 0.000 0.244 132 V C 2.454 178.525 176.094 -0.038 0.000 1.042 132 V CA 1.756 64.035 62.300 -0.035 0.000 1.006 132 V CB -1.055 30.728 31.823 -0.066 0.000 0.641 132 V HN 0.055 nan 8.190 nan 0.000 0.446 133 M N -0.741 118.853 119.600 -0.010 0.000 2.394 133 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 133 M C 1.938 178.226 176.300 -0.020 0.000 1.073 133 M CA 1.219 56.514 55.300 -0.008 0.000 1.111 133 M CB -0.869 31.744 32.600 0.021 0.000 1.401 133 M HN 0.338 nan 8.290 nan 0.000 0.448 134 Q N 0.754 120.544 119.800 -0.015 0.000 2.403 134 Q HA 0.071 4.411 4.340 -0.000 0.000 0.203 134 Q C 0.112 176.091 176.000 -0.035 0.000 0.932 134 Q CA 0.140 55.929 55.803 -0.022 0.000 0.945 134 Q CB 0.140 28.869 28.738 -0.013 0.000 1.045 134 Q HN 0.460 nan 8.270 nan 0.000 0.511 135 K N 0.746 121.121 120.400 -0.043 0.000 3.096 135 K HA -0.146 4.174 4.320 -0.000 0.000 0.266 135 K C -0.075 176.496 176.600 -0.049 0.000 1.043 135 K CA 0.295 56.550 56.287 -0.052 0.000 0.758 135 K CB -0.509 31.952 32.500 -0.065 0.000 1.260 135 K HN -0.009 nan 8.250 nan 0.000 0.481 136 K N 0.553 120.926 120.400 -0.046 0.000 2.577 136 K HA 0.034 4.354 4.320 -0.000 0.000 0.210 136 K C 0.623 177.183 176.600 -0.067 0.000 1.048 136 K CA 0.326 56.584 56.287 -0.050 0.000 1.188 136 K CB 0.647 33.123 32.500 -0.040 0.000 0.910 136 K HN 0.493 nan 8.250 nan 0.000 0.483 137 T N -2.155 112.352 114.554 -0.079 0.000 2.902 137 T HA 0.538 4.888 4.350 -0.000 0.000 0.283 137 T C 0.471 175.101 174.700 -0.117 0.000 1.009 137 T CA -0.712 61.316 62.100 -0.119 0.000 1.051 137 T CB 1.114 69.884 68.868 -0.164 0.000 0.999 137 T HN 0.085 nan 8.240 nan 0.000 0.474 138 L N 2.670 123.809 121.223 -0.140 0.000 3.209 138 L HA 0.534 4.874 4.340 -0.000 0.000 0.279 138 L C 1.111 177.919 176.870 -0.104 0.000 1.301 138 L CA -0.449 54.330 54.840 -0.101 0.000 1.004 138 L CB -0.308 41.703 42.059 -0.079 0.000 1.402 138 L HN 1.272 nan 8.230 nan 0.000 0.577 139 G N -0.684 108.002 108.800 -0.190 0.000 2.746 139 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.685 139 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.685 139 G C -1.121 173.640 174.900 -0.231 0.000 1.350 139 G CA -0.877 44.114 45.100 -0.182 0.000 0.837 139 G HN 0.153 nan 8.290 nan 0.000 0.564 140 W N 0.642 122.012 121.300 0.116 0.000 2.375 140 W HA 0.615 5.275 4.660 0.000 0.000 0.336 140 W C 0.875 177.460 176.519 0.109 0.000 1.160 140 W CA -0.672 56.746 57.345 0.121 0.000 1.266 140 W CB 0.754 30.278 29.460 0.107 0.000 1.195 140 W HN 0.543 nan 8.180 nan 0.000 0.599 141 E N 0.955 121.372 120.200 0.360 0.000 2.369 141 E HA 0.389 4.739 4.350 -0.000 0.000 0.255 141 E C 0.105 176.825 176.600 0.200 0.000 1.172 141 E CA -0.305 56.224 56.400 0.216 0.000 0.932 141 E CB 0.521 30.283 29.700 0.103 0.000 1.040 141 E HN 0.478 nan 8.360 nan 0.000 0.454 142 A N 2.162 125.063 122.820 0.134 0.000 2.406 142 A HA 0.234 4.554 4.320 -0.000 0.000 0.243 142 A C 0.365 178.003 177.584 0.091 0.000 1.082 142 A CA -0.269 51.837 52.037 0.114 0.000 0.786 142 A CB 0.050 19.103 19.000 0.088 0.000 1.029 142 A HN 0.744 nan 8.150 nan 0.000 0.495 143 N N -0.216 118.541 118.700 0.095 0.000 2.484 143 N HA 0.347 5.087 4.740 -0.000 0.000 0.269 143 N C -1.592 173.971 175.510 0.089 0.000 1.237 143 N CA -0.504 52.586 53.050 0.066 0.000 0.838 143 N CB 1.389 39.896 38.487 0.033 0.000 1.593 143 N HN 0.337 nan 8.380 nan 0.000 0.485 144 T N 0.368 114.951 114.554 0.048 0.000 2.767 144 T HA 0.247 4.597 4.350 -0.000 0.000 0.284 144 T C -0.215 174.525 174.700 0.066 0.000 0.973 144 T CA -0.465 61.674 62.100 0.065 0.000 0.996 144 T CB 1.302 70.185 68.868 0.024 0.000 0.927 144 T HN 0.502 nan 8.240 nan 0.000 0.456 145 E N 3.282 123.555 120.200 0.122 0.000 2.231 145 E HA 0.456 4.806 4.350 -0.000 0.000 0.277 145 E C -0.902 175.735 176.600 0.062 0.000 0.999 145 E CA -0.678 55.756 56.400 0.056 0.000 0.827 145 E CB 1.109 30.888 29.700 0.132 0.000 1.101 145 E HN 0.534 nan 8.360 nan 0.000 0.393 146 M N 5.478 125.087 119.600 0.016 0.000 2.167 146 M HA 0.308 4.788 4.480 -0.000 0.000 0.333 146 M C -1.962 174.268 176.300 -0.118 0.000 1.030 146 M CA -0.785 54.488 55.300 -0.045 0.000 0.963 146 M CB 0.630 33.278 32.600 0.080 0.000 1.589 146 M HN 0.429 nan 8.290 nan 0.000 0.431 147 L N 6.566 127.557 121.223 -0.386 0.000 2.325 147 L HA 0.672 5.012 4.340 -0.000 0.000 0.278 147 L C -1.102 175.576 176.870 -0.320 0.000 1.023 147 L CA -0.495 54.070 54.840 -0.458 0.000 0.811 147 L CB 1.645 43.232 42.059 -0.786 0.000 1.249 147 L HN 0.654 nan 8.230 nan 0.000 0.431 148 Y N 0.934 121.053 120.300 -0.302 0.000 2.552 148 Y HA 0.777 5.327 4.550 -0.000 0.000 0.337 148 Y C -3.093 172.706 175.900 -0.168 0.000 1.094 148 Y CA -3.035 54.941 58.100 -0.205 0.000 1.028 148 Y CB 0.938 39.306 38.460 -0.153 0.000 1.321 148 Y HN 0.323 nan 8.280 nan 0.000 0.456 149 P HA 0.533 nan 4.420 nan 0.000 0.278 149 P C -1.061 176.198 177.300 -0.068 0.000 1.238 149 P CA -0.061 62.951 63.100 -0.148 0.000 0.794 149 P CB 1.600 33.259 31.700 -0.068 0.000 0.955 150 A N 1.775 124.523 122.820 -0.120 0.000 2.456 150 A HA 0.378 4.697 4.320 -0.000 0.000 0.288 150 A C 0.054 177.619 177.584 -0.032 0.000 1.042 150 A CA -0.429 51.585 52.037 -0.039 0.000 0.738 150 A CB 0.573 19.550 19.000 -0.039 0.000 1.266 150 A HN 0.635 nan 8.150 nan 0.000 0.407 151 D N 1.655 122.057 120.400 0.003 0.000 2.692 151 D HA -0.203 4.436 4.640 -0.000 0.000 0.233 151 D C 1.247 177.556 176.300 0.014 0.000 1.172 151 D CA 2.653 56.659 54.000 0.011 0.000 0.636 151 D CB -0.787 40.020 40.800 0.013 0.000 1.028 151 D HN 2.250 nan 8.370 nan 0.000 0.419 152 G N -1.534 107.276 108.800 0.017 0.000 2.253 152 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.251 152 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.251 152 G C 0.653 175.593 174.900 0.066 0.000 0.998 152 G CA 0.614 45.740 45.100 0.044 0.000 0.621 152 G HN 0.959 nan 8.290 nan 0.000 0.524 153 G N -1.046 107.756 108.800 0.003 0.000 2.828 153 G HA2 0.775 4.735 3.960 -0.000 0.000 0.244 153 G HA3 0.775 4.735 3.960 -0.000 0.000 0.244 153 G C -1.139 173.578 174.900 -0.304 0.000 1.365 153 G CA -0.325 44.751 45.100 -0.040 0.000 1.041 153 G HN 1.026 nan 8.290 nan 0.000 0.560 154 L N -0.354 120.610 121.223 -0.431 0.000 2.436 154 L HA 0.545 4.885 4.340 -0.000 0.000 0.268 154 L C -1.092 175.605 176.870 -0.288 0.000 0.974 154 L CA -0.648 53.861 54.840 -0.552 0.000 0.826 154 L CB 2.201 43.636 42.059 -1.041 0.000 1.291 154 L HN 0.385 nan 8.230 nan 0.000 0.406 155 E N 3.379 123.267 120.200 -0.521 0.000 2.145 155 E HA 0.606 4.956 4.350 -0.000 0.000 0.270 155 E C -0.463 175.883 176.600 -0.425 0.000 0.906 155 E CA -0.516 55.548 56.400 -0.559 0.000 0.761 155 E CB 2.000 31.090 29.700 -1.018 0.000 1.116 155 E HN 0.793 nan 8.360 nan 0.000 0.408 156 G N 2.188 110.926 108.800 -0.103 0.000 2.400 156 G HA2 0.655 4.615 3.960 -0.000 0.000 0.333 156 G HA3 0.655 4.615 3.960 -0.000 0.000 0.333 156 G C -0.409 174.452 174.900 -0.064 0.000 1.143 156 G CA -0.543 44.564 45.100 0.011 0.000 0.914 156 G HN 0.271 nan 8.290 nan 0.000 0.480 157 R N 0.083 120.533 120.500 -0.085 0.000 2.564 157 R HA 0.577 4.917 4.340 -0.000 0.000 0.284 157 R C -1.263 174.863 176.300 -0.290 0.000 1.031 157 R CA -0.448 55.555 56.100 -0.162 0.000 0.904 157 R CB 2.295 32.584 30.300 -0.018 0.000 1.199 157 R HN 0.609 nan 8.270 nan 0.000 0.443 158 S N 1.713 117.079 115.700 -0.556 0.000 2.614 158 S HA 0.322 4.792 4.470 -0.000 0.000 0.275 158 S C -1.479 172.783 174.600 -0.564 0.000 1.161 158 S CA -1.100 56.690 58.200 -0.683 0.000 0.969 158 S CB 1.892 64.336 63.200 -1.260 0.000 1.059 158 S HN 0.392 nan 8.310 nan 0.000 0.482 159 D N 2.698 122.926 120.400 -0.286 0.000 2.225 159 D HA 0.519 5.159 4.640 -0.000 0.000 0.248 159 D C -0.388 175.851 176.300 -0.101 0.000 1.096 159 D CA 0.023 53.925 54.000 -0.162 0.000 0.863 159 D CB 1.087 41.834 40.800 -0.090 0.000 1.156 159 D HN 0.432 nan 8.370 nan 0.000 0.450 160 M N 0.998 120.592 119.600 -0.009 0.000 2.518 160 M HA 0.578 5.058 4.480 -0.000 0.000 0.300 160 M C -0.862 175.607 176.300 0.282 0.000 1.175 160 M CA -1.019 54.353 55.300 0.120 0.000 0.890 160 M CB 2.527 35.154 32.600 0.045 0.000 1.710 160 M HN 0.287 nan 8.290 nan 0.000 0.453 161 A N 2.713 125.733 122.820 0.334 0.000 2.291 161 A HA 0.731 5.051 4.320 -0.000 0.000 0.311 161 A C -1.453 176.352 177.584 0.369 0.000 1.224 161 A CA -0.578 51.607 52.037 0.246 0.000 0.821 161 A CB 0.828 19.778 19.000 -0.083 0.000 1.172 161 A HN 0.757 nan 8.150 nan 0.000 0.494 162 L N 2.423 123.788 121.223 0.237 0.000 2.272 162 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 162 L C -0.034 176.848 176.870 0.020 0.000 1.032 162 L CA -0.269 54.477 54.840 -0.157 0.000 0.810 162 L CB 0.793 42.523 42.059 -0.549 0.000 1.205 162 L HN 0.609 nan 8.230 nan 0.000 0.422 163 K N 4.795 125.174 120.400 -0.036 0.000 2.382 163 K HA 0.442 4.762 4.320 -0.000 0.000 0.275 163 K C -0.952 175.527 176.600 -0.203 0.000 1.009 163 K CA 0.398 56.570 56.287 -0.192 0.000 0.970 163 K CB 0.464 32.897 32.500 -0.111 0.000 0.934 163 K HN 0.561 nan 8.250 nan 0.000 0.479 164 L N 2.176 123.258 121.223 -0.236 0.000 2.346 164 L HA 0.383 4.723 4.340 -0.000 0.000 0.274 164 L C -0.556 176.240 176.870 -0.123 0.000 1.007 164 L CA -1.560 53.190 54.840 -0.150 0.000 0.818 164 L CB 1.934 43.919 42.059 -0.123 0.000 1.284 164 L HN 0.271 nan 8.230 nan 0.000 0.424 165 V N 2.389 122.251 119.914 -0.087 0.000 2.509 165 V HA 0.167 4.287 4.120 -0.000 0.000 0.297 165 V C 1.164 177.222 176.094 -0.060 0.000 1.014 165 V CA 1.554 63.814 62.300 -0.067 0.000 1.127 165 V CB 0.211 32.003 31.823 -0.053 0.000 0.925 165 V HN 1.146 nan 8.190 nan 0.000 0.480 166 G N 3.278 112.045 108.800 -0.056 0.000 2.159 166 G HA2 0.177 4.137 3.960 -0.000 0.000 0.227 166 G HA3 0.177 4.137 3.960 -0.000 0.000 0.227 166 G C 0.755 175.622 174.900 -0.056 0.000 0.986 166 G CA -0.067 45.005 45.100 -0.047 0.000 0.651 166 G HN 2.364 nan 8.290 nan 0.000 0.523 167 G N -1.434 107.315 108.800 -0.086 0.000 2.758 167 G HA2 0.507 4.467 3.960 -0.000 0.000 0.686 167 G HA3 0.507 4.467 3.960 -0.000 0.000 0.686 167 G C 1.149 175.966 174.900 -0.138 0.000 1.389 167 G CA 0.904 45.937 45.100 -0.112 0.000 0.845 167 G HN 2.699 nan 8.290 nan 0.000 0.572 168 G N -0.331 108.351 108.800 -0.197 0.000 2.631 168 G HA2 0.441 4.401 3.960 -0.000 0.000 0.504 168 G HA3 0.441 4.401 3.960 -0.000 0.000 0.504 168 G C -0.632 174.019 174.900 -0.414 0.000 1.306 168 G CA 0.624 45.627 45.100 -0.162 0.000 0.897 168 G HN 2.161 nan 8.290 nan 0.000 0.520 169 H N -1.673 117.405 119.070 0.015 0.000 2.930 169 H HA 0.625 5.181 4.556 0.000 0.000 0.371 169 H C -0.760 174.589 175.328 0.035 0.000 1.169 169 H CA -0.704 55.356 56.048 0.020 0.000 1.157 169 H CB 1.902 31.685 29.762 0.035 0.000 1.789 169 H HN 0.624 nan 8.280 nan 0.000 0.547 170 L N 3.501 124.820 121.223 0.159 0.000 2.276 170 L HA 0.442 4.782 4.340 -0.000 0.000 0.286 170 L C -1.280 175.715 176.870 0.208 0.000 1.024 170 L CA -0.514 54.426 54.840 0.167 0.000 0.826 170 L CB -0.018 42.139 42.059 0.164 0.000 1.211 170 L HN 0.478 nan 8.230 nan 0.000 0.422 171 I N 4.884 125.558 120.570 0.172 0.000 2.440 171 I HA 0.457 4.627 4.170 -0.000 0.000 0.294 171 I C 0.336 176.497 176.117 0.073 0.000 0.995 171 I CA 0.065 61.447 61.300 0.135 0.000 1.306 171 I CB 1.170 39.218 38.000 0.080 0.000 1.407 171 I HN 0.840 nan 8.210 nan 0.000 0.501 172 C N 4.671 123.967 119.300 -0.008 0.000 3.044 172 C HA 0.721 5.181 4.460 -0.000 0.000 0.315 172 C C -0.657 174.271 174.990 -0.103 0.000 1.320 172 C CA -0.832 58.059 59.018 -0.211 0.000 1.582 172 C CB 1.894 29.145 27.740 -0.814 0.000 2.039 172 C HN 0.804 nan 8.230 nan 0.000 0.466 173 N N -0.080 118.564 118.700 -0.093 0.000 2.229 173 N HA 0.770 5.510 4.740 -0.000 0.000 0.298 173 N C -1.757 173.771 175.510 0.030 0.000 1.114 173 N CA -0.258 52.745 53.050 -0.078 0.000 0.776 173 N CB 2.184 40.624 38.487 -0.078 0.000 1.501 173 N HN 0.875 nan 8.380 nan 0.000 0.474 174 F N -0.058 119.813 119.950 -0.132 0.000 2.561 174 F HA 0.574 5.101 4.527 -0.000 0.000 0.313 174 F C -0.800 174.941 175.800 -0.099 0.000 1.126 174 F CA -0.952 56.975 58.000 -0.121 0.000 0.918 174 F CB 1.123 40.030 39.000 -0.155 0.000 1.199 174 F HN 0.063 nan 8.300 nan 0.000 0.444 175 K N 3.206 123.654 120.400 0.079 0.000 2.253 175 K HA 0.521 4.841 4.320 -0.000 0.000 0.277 175 K C -0.974 175.635 176.600 0.016 0.000 1.053 175 K CA -0.607 55.688 56.287 0.013 0.000 0.892 175 K CB 1.799 34.306 32.500 0.012 0.000 1.102 175 K HN 0.815 nan 8.250 nan 0.000 0.469 176 T N 1.143 115.653 114.554 -0.074 0.000 2.807 176 T HA 0.247 4.597 4.350 -0.000 0.000 0.279 176 T C -0.174 174.318 174.700 -0.347 0.000 0.993 176 T CA -0.707 61.247 62.100 -0.242 0.000 0.970 176 T CB 1.592 70.160 68.868 -0.500 0.000 0.950 176 T HN 0.271 nan 8.240 nan 0.000 0.441 177 T N 3.439 117.832 114.554 -0.268 0.000 2.756 177 T HA 0.409 4.759 4.350 -0.000 0.000 0.290 177 T C -0.872 173.740 174.700 -0.146 0.000 0.985 177 T CA -0.428 61.560 62.100 -0.187 0.000 0.955 177 T CB -0.045 68.786 68.868 -0.062 0.000 0.930 177 T HN 0.429 nan 8.240 nan 0.000 0.451 178 Y N 2.921 123.282 120.300 0.101 0.000 2.341 178 Y HA 0.482 5.032 4.550 0.000 0.000 0.340 178 Y C 1.065 177.125 175.900 0.267 0.000 0.997 178 Y CA -0.990 57.272 58.100 0.271 0.000 1.149 178 Y CB 0.843 39.481 38.460 0.297 0.000 1.171 178 Y HN 0.243 nan 8.280 nan 0.000 0.494 179 R N 1.765 122.556 120.500 0.485 0.000 2.494 179 R HA 0.449 4.789 4.340 -0.000 0.000 0.305 179 R C -0.530 175.994 176.300 0.373 0.000 0.959 179 R CA -0.813 55.511 56.100 0.375 0.000 0.864 179 R CB 2.252 32.678 30.300 0.210 0.000 1.159 179 R HN 0.589 nan 8.270 nan 0.000 0.446 180 S N 1.033 116.889 115.700 0.261 0.000 2.586 180 S HA 0.155 4.625 4.470 -0.000 0.000 0.274 180 S C 0.831 175.438 174.600 0.013 0.000 1.281 180 S CA -0.432 57.764 58.200 -0.008 0.000 1.035 180 S CB 0.862 63.863 63.200 -0.331 0.000 0.962 180 S HN 0.534 nan 8.310 nan 0.000 0.512 181 K N 1.669 122.055 120.400 -0.024 0.000 2.400 181 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 181 K C 0.393 176.964 176.600 -0.048 0.000 1.033 181 K CA 0.257 56.528 56.287 -0.027 0.000 1.021 181 K CB 0.145 32.625 32.500 -0.035 0.000 0.808 181 K HN 0.419 nan 8.250 nan 0.000 0.505 182 K N 2.261 122.607 120.400 -0.090 0.000 2.205 182 K HA 0.153 4.473 4.320 -0.000 0.000 0.279 182 K C -2.629 173.933 176.600 -0.063 0.000 1.027 182 K CA -2.232 54.003 56.287 -0.085 0.000 0.932 182 K CB 0.861 33.283 32.500 -0.130 0.000 1.032 182 K HN -0.282 nan 8.250 nan 0.000 0.466 183 P HA -0.041 nan 4.420 nan 0.000 0.265 183 P C -0.084 177.207 177.300 -0.016 0.000 1.193 183 P CA 0.045 63.136 63.100 -0.017 0.000 0.765 183 P CB 1.044 32.738 31.700 -0.010 0.000 0.823 184 A N 5.483 128.306 122.820 0.005 0.000 1.887 184 A HA -0.354 3.966 4.320 -0.000 0.000 0.225 184 A C 1.894 179.482 177.584 0.006 0.000 1.464 184 A CA 3.174 55.222 52.037 0.019 0.000 0.717 184 A CB -1.653 17.364 19.000 0.030 0.000 0.848 184 A HN 0.727 nan 8.150 nan 0.000 0.477 185 K N -0.948 119.455 120.400 0.005 0.000 2.362 185 K HA -0.168 4.152 4.320 -0.000 0.000 0.202 185 K C 0.986 177.583 176.600 -0.006 0.000 1.045 185 K CA 1.861 58.150 56.287 0.002 0.000 0.936 185 K CB -0.438 32.064 32.500 0.003 0.000 0.747 185 K HN 0.465 nan 8.250 nan 0.000 0.467 186 N N 0.368 119.059 118.700 -0.015 0.000 2.412 186 N HA 0.119 4.859 4.740 -0.000 0.000 0.184 186 N C -0.374 175.114 175.510 -0.037 0.000 1.101 186 N CA 0.379 53.415 53.050 -0.023 0.000 0.881 186 N CB 0.023 38.493 38.487 -0.027 0.000 0.969 186 N HN 0.247 nan 8.380 nan 0.000 0.459 187 L N -2.470 118.727 121.223 -0.044 0.000 2.327 187 L HA 0.565 4.905 4.340 -0.000 0.000 0.258 187 L C -0.143 176.716 176.870 -0.018 0.000 1.024 187 L CA -1.073 53.733 54.840 -0.058 0.000 0.825 187 L CB 1.460 43.436 42.059 -0.139 0.000 1.386 187 L HN -0.309 nan 8.230 nan 0.000 0.417 188 K N 1.987 122.379 120.400 -0.013 0.000 2.334 188 K HA 0.482 4.802 4.320 -0.000 0.000 0.265 188 K C -0.787 175.838 176.600 0.042 0.000 1.039 188 K CA -0.536 55.758 56.287 0.012 0.000 0.920 188 K CB 0.685 33.187 32.500 0.003 0.000 1.160 188 K HN 0.663 nan 8.250 nan 0.000 0.451 189 M N 5.458 125.100 119.600 0.070 0.000 2.249 189 M HA 0.114 4.594 4.480 -0.000 0.000 0.340 189 M C -1.844 174.492 176.300 0.060 0.000 1.166 189 M CA -1.185 54.170 55.300 0.092 0.000 1.115 189 M CB 0.131 32.772 32.600 0.068 0.000 1.606 189 M HN 0.491 nan 8.290 nan 0.000 0.448 190 P HA 0.372 nan 4.420 nan 0.000 0.281 190 P C -0.035 177.338 177.300 0.123 0.000 1.281 190 P CA -0.347 62.805 63.100 0.086 0.000 0.811 190 P CB 0.736 32.489 31.700 0.089 0.000 1.154 191 G N -0.499 108.406 108.800 0.175 0.000 2.624 191 G HA2 0.307 4.267 3.960 -0.000 0.000 0.217 191 G HA3 0.307 4.267 3.960 -0.000 0.000 0.217 191 G C -0.413 174.602 174.900 0.192 0.000 1.506 191 G CA -0.515 44.686 45.100 0.169 0.000 1.072 191 G HN 0.376 nan 8.290 nan 0.000 0.568 192 V N 0.674 120.674 119.914 0.144 0.000 2.614 192 V HA 0.470 4.590 4.120 -0.000 0.000 0.291 192 V C -0.123 176.009 176.094 0.063 0.000 1.049 192 V CA 0.393 62.714 62.300 0.034 0.000 1.038 192 V CB -0.270 31.542 31.823 -0.018 0.000 0.980 192 V HN 0.714 nan 8.190 nan 0.000 0.481 193 Y N 3.403 123.461 120.300 -0.403 0.000 2.871 193 Y HA 0.762 5.312 4.550 0.000 0.000 0.331 193 Y C -2.009 173.366 175.900 -0.874 0.000 1.378 193 Y CA -1.913 55.825 58.100 -0.603 0.000 1.079 193 Y CB 1.412 39.651 38.460 -0.368 0.000 1.441 193 Y HN 0.396 nan 8.280 nan 0.000 0.446 194 Y N 0.105 120.441 120.300 0.061 0.000 2.442 194 Y HA 0.677 5.226 4.550 -0.000 0.000 0.344 194 Y C -1.066 174.829 175.900 -0.008 0.000 0.976 194 Y CA -1.458 56.624 58.100 -0.030 0.000 1.040 194 Y CB 2.354 40.816 38.460 0.003 0.000 1.228 194 Y HN 0.531 nan 8.280 nan 0.000 0.451 195 V N 3.427 123.366 119.914 0.041 0.000 2.378 195 V HA 0.255 4.375 4.120 -0.000 0.000 0.288 195 V C -0.690 175.303 176.094 -0.168 0.000 1.016 195 V CA -0.976 61.255 62.300 -0.114 0.000 0.840 195 V CB 1.322 33.009 31.823 -0.227 0.000 0.994 195 V HN 0.706 nan 8.190 nan 0.000 0.431 196 D N 3.918 124.224 120.400 -0.157 0.000 2.351 196 D HA 0.301 4.941 4.640 -0.000 0.000 0.251 196 D C -0.165 175.999 176.300 -0.227 0.000 1.137 196 D CA 0.216 54.153 54.000 -0.105 0.000 0.879 196 D CB 0.674 41.445 40.800 -0.050 0.000 1.181 196 D HN 0.503 nan 8.370 nan 0.000 0.448 197 H N 1.564 120.638 119.070 0.008 0.000 2.679 197 H HA 0.444 5.000 4.556 0.000 0.000 0.367 197 H C -0.189 175.154 175.328 0.024 0.000 1.162 197 H CA -0.615 55.437 56.048 0.007 0.000 1.181 197 H CB 2.402 32.162 29.762 -0.003 0.000 1.693 197 H HN 0.213 nan 8.280 nan 0.000 0.538 198 R N 2.685 123.279 120.500 0.156 0.000 2.576 198 R HA 0.142 4.482 4.340 -0.000 0.000 0.283 198 R C -1.377 174.997 176.300 0.123 0.000 1.493 198 R CA -0.860 55.319 56.100 0.132 0.000 1.170 198 R CB 0.529 30.896 30.300 0.113 0.000 1.189 198 R HN 0.311 nan 8.270 nan 0.000 0.542 199 L N 3.347 124.644 121.223 0.124 0.000 2.361 199 L HA 0.299 4.639 4.340 -0.000 0.000 0.278 199 L C -0.697 176.280 176.870 0.178 0.000 1.113 199 L CA 0.875 55.785 54.840 0.116 0.000 0.849 199 L CB 0.802 42.895 42.059 0.057 0.000 1.155 199 L HN 0.541 nan 8.230 nan 0.000 0.452 200 E N 4.307 124.603 120.200 0.160 0.000 2.292 200 E HA 0.359 4.709 4.350 -0.000 0.000 0.272 200 E C -1.165 175.509 176.600 0.124 0.000 0.881 200 E CA -0.982 55.512 56.400 0.157 0.000 0.754 200 E CB 2.038 31.827 29.700 0.148 0.000 1.201 200 E HN 0.477 nan 8.360 nan 0.000 0.425 201 R N 3.483 124.042 120.500 0.098 0.000 2.298 201 R HA 0.171 4.511 4.340 -0.000 0.000 0.310 201 R C 0.493 176.797 176.300 0.007 0.000 1.068 201 R CA -0.115 56.002 56.100 0.029 0.000 0.957 201 R CB 0.398 30.702 30.300 0.006 0.000 1.003 201 R HN 0.515 nan 8.270 nan 0.000 0.454 202 I N 2.403 122.959 120.570 -0.023 0.000 2.810 202 I HA 0.167 4.337 4.170 -0.000 0.000 0.262 202 I C 0.456 176.548 176.117 -0.040 0.000 1.131 202 I CA 0.989 62.274 61.300 -0.024 0.000 1.453 202 I CB -0.495 37.490 38.000 -0.025 0.000 1.161 202 I HN 0.588 nan 8.210 nan 0.000 0.444 203 K N 1.015 121.368 120.400 -0.078 0.000 2.557 203 K HA 0.342 4.662 4.320 -0.000 0.000 0.261 203 K C -1.135 175.370 176.600 -0.159 0.000 0.932 203 K CA -0.431 55.814 56.287 -0.070 0.000 0.829 203 K CB 3.075 35.578 32.500 0.006 0.000 1.358 203 K HN 0.134 nan 8.250 nan 0.000 0.430 204 E N 1.081 121.213 120.200 -0.113 0.000 2.343 204 E HA 0.817 5.166 4.350 -0.000 0.000 0.270 204 E C -1.572 175.018 176.600 -0.017 0.000 0.895 204 E CA -1.220 55.089 56.400 -0.152 0.000 0.767 204 E CB 2.207 31.796 29.700 -0.186 0.000 1.248 204 E HN 0.489 nan 8.360 nan 0.000 0.440 205 A N 2.007 124.849 122.820 0.037 0.000 2.475 205 A HA 0.568 4.888 4.320 -0.000 0.000 0.301 205 A C -0.987 176.606 177.584 0.016 0.000 1.059 205 A CA -0.614 51.456 52.037 0.055 0.000 0.710 205 A CB 0.937 20.003 19.000 0.110 0.000 1.288 205 A HN 0.758 nan 8.150 nan 0.000 0.408 206 D N 1.650 122.048 120.400 -0.004 0.000 2.705 206 D HA -0.111 4.529 4.640 -0.000 0.000 0.240 206 D C -0.351 175.932 176.300 -0.028 0.000 1.137 206 D CA 1.573 55.566 54.000 -0.012 0.000 0.677 206 D CB -0.725 40.075 40.800 -0.001 0.000 1.049 206 D HN 0.760 nan 8.370 nan 0.000 0.427 207 K N -0.232 120.142 120.400 -0.042 0.000 3.162 207 K HA -0.236 4.084 4.320 -0.000 0.000 0.268 207 K C 0.199 176.753 176.600 -0.076 0.000 1.062 207 K CA 1.257 57.510 56.287 -0.058 0.000 0.769 207 K CB -1.583 30.885 32.500 -0.052 0.000 1.274 207 K HN 0.770 nan 8.250 nan 0.000 0.478 208 E N -2.390 117.749 120.200 -0.102 0.000 2.513 208 E HA -0.244 4.106 4.350 -0.000 0.000 0.257 208 E C 0.467 176.977 176.600 -0.151 0.000 1.098 208 E CA 1.044 57.336 56.400 -0.180 0.000 0.752 208 E CB -1.723 27.898 29.700 -0.131 0.000 1.324 208 E HN 0.525 nan 8.360 nan 0.000 0.403 209 T N -0.764 113.745 114.554 -0.076 0.000 2.851 209 T HA -0.080 4.270 4.350 -0.000 0.000 0.262 209 T C 0.308 175.016 174.700 0.013 0.000 1.043 209 T CA 1.338 63.435 62.100 -0.004 0.000 1.140 209 T CB -0.017 68.867 68.868 0.027 0.000 0.872 209 T HN 0.394 nan 8.240 nan 0.000 0.446 210 Y N 1.336 121.543 120.300 -0.155 0.000 2.376 210 Y HA 0.587 5.137 4.550 -0.000 0.000 0.340 210 Y C -1.487 174.239 175.900 -0.289 0.000 0.965 210 Y CA -1.386 56.606 58.100 -0.180 0.000 1.078 210 Y CB 1.422 39.815 38.460 -0.112 0.000 1.193 210 Y HN -0.207 nan 8.280 nan 0.000 0.452 211 V N 6.033 125.258 119.914 -1.149 0.000 2.760 211 V HA 0.354 4.474 4.120 -0.000 0.000 0.309 211 V C -1.101 174.400 176.094 -0.989 0.000 1.077 211 V CA -0.995 60.678 62.300 -1.045 0.000 0.910 211 V CB 1.937 33.032 31.823 -1.213 0.000 1.008 211 V HN 0.806 nan 8.190 nan 0.000 0.424 212 E N 3.301 123.103 120.200 -0.664 0.000 2.176 212 E HA 0.568 4.918 4.350 -0.000 0.000 0.267 212 E C -1.169 175.311 176.600 -0.201 0.000 0.893 212 E CA -0.541 55.630 56.400 -0.383 0.000 0.761 212 E CB 1.774 31.338 29.700 -0.226 0.000 1.133 212 E HN 0.696 nan 8.360 nan 0.000 0.409 213 Q N 2.381 122.104 119.800 -0.129 0.000 2.340 213 Q HA 0.295 4.635 4.340 -0.000 0.000 0.268 213 Q C -1.550 174.478 176.000 0.047 0.000 1.031 213 Q CA -0.824 54.964 55.803 -0.025 0.000 0.804 213 Q CB 2.027 30.755 28.738 -0.018 0.000 1.286 213 Q HN 0.512 nan 8.270 nan 0.000 0.448 214 H N 1.084 120.143 119.070 -0.019 0.000 2.529 214 H HA 0.402 4.958 4.556 -0.000 0.000 0.348 214 H C -1.531 173.809 175.328 0.021 0.000 1.079 214 H CA -0.410 55.630 56.048 -0.013 0.000 1.198 214 H CB 1.433 31.189 29.762 -0.011 0.000 1.521 214 H HN 0.538 nan 8.280 nan 0.000 0.514 215 E N 3.857 123.774 120.200 -0.471 0.000 2.238 215 E HA 0.436 4.786 4.350 -0.000 0.000 0.267 215 E C -1.502 174.887 176.600 -0.352 0.000 0.887 215 E CA -1.115 55.133 56.400 -0.253 0.000 0.769 215 E CB 2.253 31.901 29.700 -0.087 0.000 1.187 215 E HN 0.381 nan 8.360 nan 0.000 0.416 216 V N 3.376 123.229 119.914 -0.101 0.000 2.334 216 V HA 0.726 4.846 4.120 -0.000 0.000 0.281 216 V C -1.050 175.044 176.094 -0.000 0.000 1.016 216 V CA -0.219 62.065 62.300 -0.027 0.000 0.832 216 V CB 0.937 32.791 31.823 0.050 0.000 0.999 216 V HN 0.706 nan 8.190 nan 0.000 0.439 217 A N 6.380 129.188 122.820 -0.021 0.000 2.304 217 A HA 0.812 5.132 4.320 -0.000 0.000 0.314 217 A C -1.030 176.478 177.584 -0.127 0.000 1.187 217 A CA -0.491 51.465 52.037 -0.136 0.000 0.810 217 A CB 1.662 20.588 19.000 -0.123 0.000 1.183 217 A HN 0.862 nan 8.150 nan 0.000 0.487 218 V N 2.695 122.506 119.914 -0.171 0.000 2.376 218 V HA 0.582 4.702 4.120 -0.000 0.000 0.287 218 V C 0.709 176.698 176.094 -0.175 0.000 1.015 218 V CA -0.436 61.787 62.300 -0.129 0.000 0.834 218 V CB 1.021 32.805 31.823 -0.065 0.000 1.001 218 V HN 1.155 nan 8.190 nan 0.000 0.428 219 A N 6.158 128.828 122.820 -0.250 0.000 2.386 219 A HA 0.885 5.205 4.320 -0.000 0.000 0.248 219 A C 0.295 177.747 177.584 -0.219 0.000 1.082 219 A CA -0.142 51.721 52.037 -0.289 0.000 0.789 219 A CB 0.467 19.009 19.000 -0.764 0.000 1.025 219 A HN 1.100 nan 8.150 nan 0.000 0.490 220 R N -0.179 120.236 120.500 -0.142 0.000 2.741 220 R HA 0.519 4.859 4.340 -0.000 0.000 0.276 220 R C -1.869 174.398 176.300 -0.054 0.000 1.028 220 R CA -0.870 55.158 56.100 -0.119 0.000 0.865 220 R CB 0.361 30.662 30.300 0.001 0.000 1.268 220 R HN 0.477 nan 8.270 nan 0.000 0.475 221 Y N -0.183 120.210 120.300 0.155 0.000 2.408 221 Y HA 0.489 5.040 4.550 0.000 0.000 0.324 221 Y C 0.505 176.532 175.900 0.213 0.000 1.302 221 Y CA -1.045 57.199 58.100 0.240 0.000 1.384 221 Y CB 1.060 39.600 38.460 0.133 0.000 1.367 221 Y HN 0.644 nan 8.280 nan 0.000 0.525 222 C N 3.206 122.755 119.300 0.414 0.000 2.464 222 C HA 0.156 4.616 4.460 -0.000 0.000 0.370 222 C C 0.956 176.006 174.990 0.100 0.000 1.267 222 C CA -0.704 58.379 59.018 0.107 0.000 1.781 222 C CB -1.508 26.229 27.740 -0.006 0.000 2.431 222 C HN 0.891 nan 8.230 nan 0.000 0.556 223 D N 4.625 125.057 120.400 0.053 0.000 2.340 223 D HA -0.006 4.634 4.640 -0.000 0.000 0.220 223 D C 0.614 176.922 176.300 0.015 0.000 1.039 223 D CA 0.001 54.028 54.000 0.044 0.000 0.866 223 D CB -0.214 40.611 40.800 0.042 0.000 0.913 223 D HN 0.590 nan 8.370 nan 0.000 0.523 224 L N 2.316 123.538 121.223 -0.002 0.000 2.525 224 L HA 0.087 4.427 4.340 -0.000 0.000 0.278 224 L C -1.481 175.387 176.870 -0.004 0.000 1.218 224 L CA -1.175 53.658 54.840 -0.011 0.000 0.878 224 L CB -0.245 41.798 42.059 -0.026 0.000 1.127 224 L HN -0.101 nan 8.230 nan 0.000 0.492 225 P HA -0.004 nan 4.420 nan 0.000 0.266 225 P C -0.717 176.579 177.300 -0.006 0.000 1.193 225 P CA -0.093 63.003 63.100 -0.006 0.000 0.770 225 P CB 1.002 32.698 31.700 -0.006 0.000 0.836 226 S N 1.110 116.806 115.700 -0.007 0.000 2.536 226 S HA 0.285 4.755 4.470 -0.000 0.000 0.298 226 S C 0.743 175.338 174.600 -0.008 0.000 1.083 226 S CA -0.768 57.428 58.200 -0.007 0.000 0.995 226 S CB 1.129 64.324 63.200 -0.007 0.000 1.058 226 S HN 0.249 nan 8.310 nan 0.000 0.488 227 K N 2.280 122.676 120.400 -0.007 0.000 2.400 227 K HA 0.279 4.599 4.320 -0.000 0.000 0.194 227 K C 0.314 176.909 176.600 -0.008 0.000 1.033 227 K CA 0.397 56.680 56.287 -0.007 0.000 1.021 227 K CB -0.147 32.349 32.500 -0.007 0.000 0.808 227 K HN 0.573 nan 8.250 nan 0.000 0.505 228 L N 0.000 121.218 121.223 -0.008 0.000 2.949 228 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 228 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 228 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502