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 2gys_1_B DATA FIRST_RESID 1 DATA SEQUENCE EETIPLQTLR cYNDYTSHIT cRWADTQDAQ RLVNVTLIRR VNEDLLEPVS DATA SEQUENCE cDLSDDMPWS AcPHPRcVPR RcVIPCQSFV VTDVDYFSFQ PDRPLGTRLT DATA SEQUENCE VTLTQHVQPP EPRDLQISTD QDHFLLTWSV ALXXXXXHWL SPGDLEFEVV DATA SEQUENCE YKRLQDSWED AAILLSNTSQ ATLGPEHLMP SSTYVARVRT RLAPGSRLSG DATA SEQUENCE RPSKWSPEVC WDSQPGDEAQ PQNLEcFFDG AAVLScSWEV RKEVASSVSF DATA SEQUENCE GLFYKPSPDX XXXXXXREEE cSPVLREGLG SLHTRHHcQI PVPDPATHGQ DATA SEQUENCE YIVSVQPRRA EKHIKSSVNI QMAPPSLQVT KDGDSYSLRW ETMKMRYEHI DATA SEQUENCE DHTFEIQYRK DTATWKDSKT ETLQNAHSMA LPALEPSTRY WARVRVRTSR DATA SEQUENCE TGYNGIWSEW SEARSWDT 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.603 176.600 0.004 0.000 1.382 1 E CA 0.000 56.403 56.400 0.005 0.000 0.976 1 E CB 0.000 29.705 29.700 0.008 0.000 0.812 2 E N 0.318 120.517 120.200 -0.001 0.000 7.512 2 E HA -0.075 4.273 4.350 -0.003 0.000 0.240 2 E C 0.120 176.708 176.600 -0.021 0.000 0.845 2 E CA 0.389 56.787 56.400 -0.003 0.000 1.613 2 E CB -1.118 28.587 29.700 0.009 0.000 0.901 2 E HN 0.965 nan 8.360 nan 0.000 0.262 3 T N 2.024 116.552 114.554 -0.043 0.000 2.856 3 T HA 0.097 4.445 4.350 -0.003 0.000 0.329 3 T C 1.596 176.236 174.700 -0.101 0.000 1.094 3 T CA 0.457 62.504 62.100 -0.089 0.000 1.112 3 T CB 0.494 69.277 68.868 -0.143 0.000 1.009 3 T HN 0.444 nan 8.240 nan 0.000 0.550 4 I N 2.607 123.110 120.570 -0.112 0.000 2.252 4 I HA -0.002 4.167 4.170 -0.003 0.000 0.245 4 I C -0.599 175.453 176.117 -0.107 0.000 1.102 4 I CA 0.613 61.862 61.300 -0.084 0.000 1.385 4 I CB -1.080 36.870 38.000 -0.083 0.000 1.064 4 I HN 0.564 nan 8.210 nan 0.000 0.414 5 P HA -0.202 nan 4.420 nan 0.000 0.214 5 P C 1.808 178.930 177.300 -0.296 0.000 1.163 5 P CA 1.326 64.155 63.100 -0.451 0.000 0.889 5 P CB 0.014 30.781 31.700 -1.555 0.000 0.790 6 L N -0.613 120.448 121.223 -0.270 0.000 2.083 6 L HA -0.162 4.176 4.340 -0.003 0.000 0.209 6 L C 2.442 179.346 176.870 0.056 0.000 1.083 6 L CA 1.786 56.645 54.840 0.031 0.000 0.752 6 L CB -1.857 40.232 42.059 0.051 0.000 0.899 6 L HN 0.061 nan 8.230 nan 0.000 0.433 7 Q N -1.191 118.622 119.800 0.020 0.000 2.084 7 Q HA -0.181 4.157 4.340 -0.003 0.000 0.202 7 Q C 1.936 177.979 176.000 0.071 0.000 0.978 7 Q CA 2.224 58.053 55.803 0.043 0.000 0.844 7 Q CB -0.161 28.594 28.738 0.028 0.000 0.898 7 Q HN 0.659 nan 8.270 nan 0.000 0.426 8 T N -1.296 113.309 114.554 0.085 0.000 3.067 8 T HA 0.081 4.429 4.350 -0.003 0.000 0.261 8 T C 0.880 175.690 174.700 0.184 0.000 1.110 8 T CA -0.128 62.047 62.100 0.124 0.000 1.113 8 T CB 0.016 68.957 68.868 0.121 0.000 0.917 8 T HN 0.068 nan 8.240 nan 0.000 0.499 9 L N 2.565 123.910 121.223 0.204 0.000 2.462 9 L HA 0.268 4.606 4.340 -0.003 0.000 0.272 9 L C -0.339 176.586 176.870 0.091 0.000 1.166 9 L CA 0.182 55.148 54.840 0.210 0.000 0.880 9 L CB 0.247 42.406 42.059 0.166 0.000 1.142 9 L HN 0.191 nan 8.230 nan 0.000 0.473 10 R N 3.942 124.501 120.500 0.100 0.000 2.502 10 R HA 0.360 4.698 4.340 -0.003 0.000 0.300 10 R C -1.384 174.796 176.300 -0.201 0.000 0.984 10 R CA -0.479 55.551 56.100 -0.116 0.000 0.882 10 R CB 1.462 31.754 30.300 -0.013 0.000 1.180 10 R HN 0.536 nan 8.270 nan 0.000 0.444 11 c N 4.320 122.633 118.600 -0.478 0.000 2.316 11 c HA 0.559 5.127 4.570 -0.003 0.000 0.324 11 c C -0.729 173.070 174.090 -0.485 0.000 1.226 11 c CA -0.943 55.178 56.329 -0.346 0.000 1.450 11 c CB -0.466 41.840 42.510 -0.341 0.000 2.123 11 c HN 0.615 nan 8.230 nan 0.000 0.454 12 Y N 2.611 122.811 120.300 -0.166 0.000 2.446 12 Y HA 0.531 5.079 4.550 -0.004 0.000 0.338 12 Y C 0.434 176.302 175.900 -0.053 0.000 1.055 12 Y CA -0.778 57.190 58.100 -0.220 0.000 1.101 12 Y CB 1.155 39.288 38.460 -0.545 0.000 1.221 12 Y HN 0.761 nan 8.280 nan 0.000 0.460 13 N N -0.768 118.009 118.700 0.130 0.000 2.381 13 N HA 0.282 5.020 4.740 -0.003 0.000 0.294 13 N C -0.522 174.966 175.510 -0.037 0.000 1.216 13 N CA -0.823 52.255 53.050 0.048 0.000 0.803 13 N CB 1.439 39.905 38.487 -0.035 0.000 1.372 13 N HN 0.563 nan 8.380 nan 0.000 0.500 14 D N -0.522 119.836 120.400 -0.069 0.000 2.328 14 D HA -0.094 4.544 4.640 -0.003 0.000 0.221 14 D C -0.123 176.085 176.300 -0.153 0.000 1.072 14 D CA -0.339 53.629 54.000 -0.052 0.000 0.850 14 D CB -0.466 40.382 40.800 0.080 0.000 0.922 14 D HN 0.680 nan 8.370 nan 0.000 0.516 15 Y N -0.336 119.543 120.300 -0.702 0.000 4.538 15 Y HA -0.397 4.151 4.550 -0.003 0.000 0.225 15 Y C 1.451 177.019 175.900 -0.554 0.000 1.074 15 Y CA 1.626 59.187 58.100 -0.899 0.000 1.942 15 Y CB -1.385 36.865 38.460 -0.350 0.000 1.618 15 Y HN 0.419 nan 8.280 nan 0.000 0.642 16 T N -3.876 110.459 114.554 -0.366 0.000 3.250 16 T HA 0.314 4.662 4.350 -0.003 0.000 0.265 16 T C 1.415 176.287 174.700 0.286 0.000 0.973 16 T CA 0.883 63.026 62.100 0.071 0.000 1.040 16 T CB -0.448 68.451 68.868 0.052 0.000 1.167 16 T HN 0.399 nan 8.240 nan 0.000 0.471 17 S N -1.239 114.595 115.700 0.223 0.000 2.692 17 S HA 0.310 4.778 4.470 -0.003 0.000 0.269 17 S C 0.279 174.984 174.600 0.175 0.000 1.080 17 S CA -0.276 58.029 58.200 0.176 0.000 1.058 17 S CB 0.149 63.332 63.200 -0.029 0.000 0.982 17 S HN 0.585 nan 8.310 nan 0.000 0.534 18 H N 0.171 119.368 119.070 0.211 0.000 2.544 18 H HA 0.764 5.318 4.556 -0.003 0.000 0.342 18 H C -1.028 174.455 175.328 0.257 0.000 1.185 18 H CA -0.748 55.413 56.048 0.189 0.000 1.264 18 H CB 1.486 31.318 29.762 0.117 0.000 1.607 18 H HN 0.173 nan 8.280 nan 0.000 0.550 19 I N 1.344 122.168 120.570 0.425 0.000 2.569 19 I HA 0.196 4.364 4.170 -0.003 0.000 0.290 19 I C -0.821 175.452 176.117 0.260 0.000 1.088 19 I CA -0.546 60.946 61.300 0.320 0.000 1.047 19 I CB 2.300 40.503 38.000 0.339 0.000 1.237 19 I HN 0.528 nan 8.210 nan 0.000 0.421 20 T N 3.903 118.595 114.554 0.230 0.000 2.770 20 T HA 0.401 4.749 4.350 -0.003 0.000 0.283 20 T C -0.529 174.377 174.700 0.343 0.000 0.988 20 T CA -0.400 61.851 62.100 0.251 0.000 0.957 20 T CB 0.902 69.933 68.868 0.271 0.000 0.930 20 T HN 0.462 nan 8.240 nan 0.000 0.443 21 c N 3.483 122.216 118.600 0.222 0.000 2.376 21 c HA 0.695 5.263 4.570 -0.003 0.000 0.335 21 c C 0.511 174.720 174.090 0.198 0.000 1.229 21 c CA -0.910 55.537 56.329 0.197 0.000 1.867 21 c CB 0.374 42.911 42.510 0.044 0.000 2.319 21 c HN 0.828 nan 8.230 nan 0.000 0.515 22 R N 2.681 123.324 120.500 0.238 0.000 2.514 22 R HA 0.591 4.929 4.340 -0.003 0.000 0.296 22 R C -1.195 175.249 176.300 0.240 0.000 1.012 22 R CA -0.330 55.804 56.100 0.056 0.000 0.897 22 R CB 1.688 31.826 30.300 -0.271 0.000 1.184 22 R HN 0.953 nan 8.270 nan 0.000 0.440 23 W N 1.138 122.444 121.300 0.011 0.000 3.074 23 W HA 0.803 5.461 4.660 -0.004 0.000 0.332 23 W C -2.026 174.497 176.519 0.008 0.000 1.253 23 W CA -0.985 56.388 57.345 0.046 0.000 1.180 23 W CB 1.079 30.638 29.460 0.165 0.000 1.445 23 W HN 0.642 nan 8.180 nan 0.000 0.573 24 A N 1.074 123.954 122.820 0.100 0.000 2.524 24 A HA 0.761 5.079 4.320 -0.003 0.000 0.286 24 A C -1.974 175.639 177.584 0.048 0.000 1.203 24 A CA -0.351 51.611 52.037 -0.125 0.000 0.736 24 A CB 2.314 21.249 19.000 -0.110 0.000 1.322 24 A HN 0.587 nan 8.150 nan 0.000 0.424 25 D N -1.669 118.697 120.400 -0.056 0.000 2.579 25 D HA 0.664 5.302 4.640 -0.003 0.000 0.257 25 D C -0.530 175.712 176.300 -0.097 0.000 1.176 25 D CA 0.500 54.486 54.000 -0.022 0.000 0.914 25 D CB 2.051 42.840 40.800 -0.018 0.000 1.431 25 D HN 0.781 nan 8.370 nan 0.000 0.454 26 T N -1.666 112.802 114.554 -0.143 0.000 2.940 26 T HA 0.363 4.711 4.350 -0.003 0.000 0.288 26 T C 0.821 175.462 174.700 -0.098 0.000 1.033 26 T CA -0.473 61.507 62.100 -0.200 0.000 1.033 26 T CB 1.592 70.148 68.868 -0.521 0.000 1.079 26 T HN 0.337 nan 8.240 nan 0.000 0.496 27 Q N 0.223 119.998 119.800 -0.042 0.000 2.172 27 Q HA -0.088 4.250 4.340 -0.003 0.000 0.200 27 Q C 1.349 177.347 176.000 -0.005 0.000 0.964 27 Q CA 1.388 57.185 55.803 -0.010 0.000 0.855 27 Q CB -0.135 28.613 28.738 0.016 0.000 0.918 27 Q HN 0.696 nan 8.270 nan 0.000 0.444 28 D N 0.976 121.378 120.400 0.004 0.000 2.116 28 D HA -0.180 4.458 4.640 -0.003 0.000 0.193 28 D C 1.756 178.045 176.300 -0.018 0.000 0.998 28 D CA 1.595 55.605 54.000 0.017 0.000 0.836 28 D CB -0.223 40.621 40.800 0.072 0.000 0.951 28 D HN 0.291 nan 8.370 nan 0.000 0.449 29 A N 0.311 123.096 122.820 -0.058 0.000 1.969 29 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 29 A C 2.054 179.628 177.584 -0.016 0.000 1.169 29 A CA 1.173 53.185 52.037 -0.043 0.000 0.635 29 A CB -0.478 18.482 19.000 -0.065 0.000 0.810 29 A HN 0.203 nan 8.150 nan 0.000 0.445 30 Q N -0.666 119.127 119.800 -0.012 0.000 2.297 30 Q HA -0.125 4.213 4.340 -0.003 0.000 0.204 30 Q C 2.122 178.127 176.000 0.007 0.000 0.962 30 Q CA 1.040 56.845 55.803 0.004 0.000 0.879 30 Q CB -0.093 28.646 28.738 0.002 0.000 0.947 30 Q HN 0.845 nan 8.270 nan 0.000 0.462 31 R N -0.011 120.492 120.500 0.005 0.000 2.235 31 R HA -0.068 4.270 4.340 -0.003 0.000 0.213 31 R C 1.450 177.755 176.300 0.008 0.000 1.059 31 R CA 0.988 57.093 56.100 0.007 0.000 0.997 31 R CB -0.048 30.258 30.300 0.009 0.000 0.884 31 R HN 0.225 nan 8.270 nan 0.000 0.462 32 L N 0.572 121.798 121.223 0.006 0.000 2.445 32 L HA 0.257 4.595 4.340 -0.003 0.000 0.207 32 L C 0.300 177.176 176.870 0.010 0.000 1.053 32 L CA -0.107 54.737 54.840 0.007 0.000 0.841 32 L CB 0.834 42.896 42.059 0.004 0.000 1.074 32 L HN 0.010 nan 8.230 nan 0.000 0.479 33 V N -3.059 116.862 119.914 0.012 0.000 3.049 33 V HA 0.583 4.701 4.120 -0.003 0.000 0.309 33 V C -1.234 174.880 176.094 0.034 0.000 1.148 33 V CA -0.950 61.362 62.300 0.021 0.000 0.990 33 V CB 1.991 33.824 31.823 0.017 0.000 1.039 33 V HN 0.030 nan 8.190 nan 0.000 0.430 34 N N 0.459 119.190 118.700 0.051 0.000 2.380 34 N HA 0.892 5.630 4.740 -0.003 0.000 0.290 34 N C -1.120 174.455 175.510 0.109 0.000 1.236 34 N CA -0.345 52.756 53.050 0.085 0.000 0.780 34 N CB 2.487 41.023 38.487 0.082 0.000 1.438 34 N HN 1.023 nan 8.380 nan 0.000 0.491 35 V N -2.182 117.838 119.914 0.177 0.000 3.012 35 V HA 0.676 4.794 4.120 -0.003 0.000 0.307 35 V C -0.205 176.048 176.094 0.264 0.000 1.166 35 V CA -0.765 61.651 62.300 0.193 0.000 0.974 35 V CB 1.440 33.372 31.823 0.181 0.000 1.040 35 V HN 0.566 nan 8.190 nan 0.000 0.428 36 T N 3.846 118.499 114.554 0.166 0.000 2.929 36 T HA 0.664 5.012 4.350 -0.003 0.000 0.284 36 T C -0.421 174.224 174.700 -0.090 0.000 1.014 36 T CA -0.383 61.794 62.100 0.129 0.000 1.051 36 T CB 1.700 70.610 68.868 0.069 0.000 1.028 36 T HN 0.868 nan 8.240 nan 0.000 0.485 37 L N 3.481 124.596 121.223 -0.180 0.000 2.367 37 L HA 0.430 4.768 4.340 -0.003 0.000 0.275 37 L C -0.931 175.762 176.870 -0.295 0.000 1.129 37 L CA 0.101 54.579 54.840 -0.603 0.000 0.839 37 L CB -0.112 41.662 42.059 -0.475 0.000 1.133 37 L HN 0.468 nan 8.230 nan 0.000 0.453 38 I N 5.587 125.951 120.570 -0.343 0.000 2.545 38 I HA 0.472 4.640 4.170 -0.003 0.000 0.292 38 I C -0.219 175.847 176.117 -0.085 0.000 1.040 38 I CA -0.596 60.614 61.300 -0.150 0.000 1.068 38 I CB 1.701 39.620 38.000 -0.135 0.000 1.251 38 I HN 0.691 nan 8.210 nan 0.000 0.424 39 R N 4.950 125.405 120.500 -0.075 0.000 2.637 39 R HA 0.688 5.026 4.340 -0.003 0.000 0.291 39 R C -0.810 175.389 176.300 -0.169 0.000 0.963 39 R CA -0.748 55.228 56.100 -0.206 0.000 0.901 39 R CB 2.253 32.434 30.300 -0.199 0.000 1.160 39 R HN 0.797 nan 8.270 nan 0.000 0.457 40 R N 2.224 122.608 120.500 -0.194 0.000 2.599 40 R HA 0.493 4.831 4.340 -0.003 0.000 0.295 40 R C 0.036 176.293 176.300 -0.073 0.000 0.963 40 R CA -0.425 55.621 56.100 -0.089 0.000 0.883 40 R CB 1.216 31.494 30.300 -0.036 0.000 1.171 40 R HN 0.466 nan 8.270 nan 0.000 0.450 41 V N 2.593 122.473 119.914 -0.056 0.000 2.278 41 V HA 0.046 4.164 4.120 -0.003 0.000 0.238 41 V C 0.712 176.796 176.094 -0.018 0.000 1.039 41 V CA 1.552 63.817 62.300 -0.059 0.000 1.017 41 V CB -0.693 31.096 31.823 -0.056 0.000 0.657 41 V HN 0.933 nan 8.190 nan 0.000 0.462 42 N N -1.424 117.272 118.700 -0.007 0.000 3.201 42 N HA 0.408 5.146 4.740 -0.003 0.000 0.344 42 N C 0.920 176.431 175.510 0.002 0.000 1.465 42 N CA 0.354 53.410 53.050 0.011 0.000 0.731 42 N CB 1.068 39.551 38.487 -0.007 0.000 1.677 42 N HN 0.316 nan 8.380 nan 0.000 0.631 43 E N -0.128 120.065 120.200 -0.012 0.000 2.273 43 E HA -0.203 4.145 4.350 -0.003 0.000 0.198 43 E C 0.542 177.121 176.600 -0.034 0.000 1.002 43 E CA 2.044 58.424 56.400 -0.035 0.000 0.828 43 E CB -0.694 28.983 29.700 -0.038 0.000 0.747 43 E HN 0.598 nan 8.360 nan 0.000 0.491 44 D N -1.154 119.230 120.400 -0.026 0.000 2.733 44 D HA 0.292 4.930 4.640 -0.003 0.000 0.262 44 D C 1.502 177.786 176.300 -0.026 0.000 1.497 44 D CA 0.709 54.693 54.000 -0.026 0.000 1.101 44 D CB -1.241 39.546 40.800 -0.023 0.000 1.014 44 D HN 0.581 nan 8.370 nan 0.000 0.319 45 L N 1.129 122.336 121.223 -0.026 0.000 2.678 45 L HA 0.447 4.785 4.340 -0.003 0.000 0.285 45 L C 0.450 177.300 176.870 -0.034 0.000 1.233 45 L CA 0.396 55.219 54.840 -0.029 0.000 0.920 45 L CB -1.797 40.243 42.059 -0.031 0.000 1.176 45 L HN 0.361 nan 8.230 nan 0.000 0.495 46 L N 2.974 124.177 121.223 -0.034 0.000 2.388 46 L HA 0.727 5.065 4.340 -0.003 0.000 0.267 46 L C 0.209 177.056 176.870 -0.038 0.000 0.995 46 L CA -0.732 54.083 54.840 -0.041 0.000 0.864 46 L CB 0.573 42.609 42.059 -0.039 0.000 1.216 46 L HN 0.917 nan 8.230 nan 0.000 0.430 47 E N 4.361 124.534 120.200 -0.045 0.000 2.194 47 E HA 0.417 4.765 4.350 -0.003 0.000 0.284 47 E C -2.347 174.239 176.600 -0.023 0.000 1.035 47 E CA -1.592 54.789 56.400 -0.031 0.000 0.836 47 E CB 1.546 31.228 29.700 -0.031 0.000 1.070 47 E HN 0.620 nan 8.360 nan 0.000 0.401 48 P HA -0.094 nan 4.420 nan 0.000 0.270 48 P C -0.744 176.570 177.300 0.025 0.000 1.216 48 P CA 0.161 63.264 63.100 0.004 0.000 0.788 48 P CB 0.542 32.252 31.700 0.015 0.000 0.883 49 V N -0.228 119.713 119.914 0.044 0.000 2.876 49 V HA 0.607 4.725 4.120 -0.003 0.000 0.312 49 V C 0.317 176.472 176.094 0.102 0.000 1.085 49 V CA -0.503 61.845 62.300 0.080 0.000 0.945 49 V CB 1.717 33.599 31.823 0.099 0.000 1.017 49 V HN 0.589 nan 8.190 nan 0.000 0.428 50 S N 2.022 117.786 115.700 0.106 0.000 2.404 50 S HA 0.587 5.055 4.470 -0.003 0.000 0.309 50 S C -0.266 174.404 174.600 0.117 0.000 1.076 50 S CA -0.373 57.887 58.200 0.100 0.000 1.095 50 S CB 0.189 63.434 63.200 0.075 0.000 0.972 50 S HN 0.734 nan 8.310 nan 0.000 0.484 51 c N 2.694 121.376 118.600 0.136 0.000 2.435 51 c HA 0.896 5.464 4.570 -0.003 0.000 0.333 51 c C -0.414 173.706 174.090 0.051 0.000 1.202 51 c CA -0.835 55.566 56.329 0.119 0.000 1.830 51 c CB 1.042 43.683 42.510 0.218 0.000 2.326 51 c HN 0.883 nan 8.230 nan 0.000 0.507 52 D N 0.685 121.082 120.400 -0.004 0.000 2.493 52 D HA 0.515 5.153 4.640 -0.003 0.000 0.239 52 D C -0.823 175.421 176.300 -0.094 0.000 1.049 52 D CA -0.774 53.206 54.000 -0.033 0.000 1.008 52 D CB 0.261 41.049 40.800 -0.020 0.000 1.398 52 D HN 0.051 nan 8.370 nan 0.000 0.513 53 L N 0.760 121.927 121.223 -0.094 0.000 2.559 53 L HA 0.251 4.590 4.340 -0.003 0.000 0.282 53 L C 0.556 177.345 176.870 -0.134 0.000 1.232 53 L CA 0.763 55.526 54.840 -0.128 0.000 0.885 53 L CB -0.042 41.961 42.059 -0.093 0.000 1.131 53 L HN 0.543 nan 8.230 nan 0.000 0.498 54 S N 1.413 117.009 115.700 -0.172 0.000 2.513 54 S HA 0.384 4.852 4.470 -0.003 0.000 0.299 54 S C 0.390 174.903 174.600 -0.144 0.000 1.087 54 S CA -0.657 57.447 58.200 -0.160 0.000 1.012 54 S CB 1.084 64.162 63.200 -0.203 0.000 1.044 54 S HN 0.599 nan 8.310 nan 0.000 0.485 55 D N 2.207 122.537 120.400 -0.117 0.000 2.340 55 D HA 0.171 4.809 4.640 -0.003 0.000 0.220 55 D C -0.322 175.918 176.300 -0.100 0.000 1.039 55 D CA 0.588 54.530 54.000 -0.096 0.000 0.866 55 D CB 0.208 40.964 40.800 -0.073 0.000 0.913 55 D HN 0.754 nan 8.370 nan 0.000 0.523 56 D N -1.298 119.026 120.400 -0.127 0.000 2.531 56 D HA 0.409 5.047 4.640 -0.003 0.000 0.244 56 D C -0.215 175.984 176.300 -0.168 0.000 1.090 56 D CA -0.728 53.195 54.000 -0.129 0.000 0.989 56 D CB 1.368 42.097 40.800 -0.119 0.000 1.433 56 D HN -0.342 nan 8.370 nan 0.000 0.492 57 M N 1.105 120.620 119.600 -0.141 0.000 2.720 57 M HA 0.216 4.694 4.480 -0.003 0.000 0.250 57 M C -2.323 173.915 176.300 -0.103 0.000 1.280 57 M CA -1.515 53.705 55.300 -0.132 0.000 0.579 57 M CB 1.123 33.681 32.600 -0.069 0.000 1.469 57 M HN 0.388 nan 8.290 nan 0.000 0.416 58 P HA 0.023 nan 4.420 nan 0.000 0.249 58 P C 0.730 178.120 177.300 0.150 0.000 1.229 58 P CA 0.733 63.784 63.100 -0.082 0.000 0.788 58 P CB 0.224 31.827 31.700 -0.162 0.000 1.072 59 W N 0.960 122.301 121.300 0.068 0.000 2.842 59 W HA 0.223 4.881 4.660 -0.004 0.000 0.267 59 W C 0.625 177.201 176.519 0.096 0.000 1.219 59 W CA 0.195 57.612 57.345 0.120 0.000 1.458 59 W CB -0.502 29.086 29.460 0.213 0.000 1.006 59 W HN -0.034 nan 8.180 nan 0.000 0.603 60 S N -0.588 115.272 115.700 0.266 0.000 2.541 60 S HA 0.775 5.243 4.470 -0.003 0.000 0.271 60 S C -0.523 174.140 174.600 0.105 0.000 1.133 60 S CA -0.936 57.368 58.200 0.173 0.000 0.876 60 S CB 2.248 65.548 63.200 0.167 0.000 1.105 60 S HN 0.102 nan 8.310 nan 0.000 0.470 61 A N 0.731 123.600 122.820 0.082 0.000 2.445 61 A HA 0.517 4.835 4.320 -0.003 0.000 0.242 61 A C 0.301 177.916 177.584 0.052 0.000 1.075 61 A CA -0.440 51.630 52.037 0.056 0.000 0.777 61 A CB -0.223 18.806 19.000 0.048 0.000 1.013 61 A HN 1.269 nan 8.150 nan 0.000 0.493 62 c N 5.143 123.767 118.600 0.041 0.000 2.251 62 c HA 0.627 5.195 4.570 -0.003 0.000 0.323 62 c C -2.135 171.990 174.090 0.059 0.000 1.241 62 c CA -1.873 54.483 56.329 0.045 0.000 1.601 62 c CB 0.339 42.867 42.510 0.030 0.000 2.251 62 c HN 0.715 nan 8.230 nan 0.000 0.488 63 P HA 0.300 nan 4.420 nan 0.000 0.256 63 P C -0.754 176.632 177.300 0.144 0.000 1.689 63 P CA 0.626 63.771 63.100 0.074 0.000 1.124 63 P CB -0.288 31.447 31.700 0.059 0.000 1.766 64 H N 2.337 121.405 119.070 -0.003 0.000 2.907 64 H HA 0.070 4.624 4.556 -0.003 0.000 0.283 64 H C -2.294 173.028 175.328 -0.010 0.000 1.210 64 H CA -0.594 55.450 56.048 -0.007 0.000 1.747 64 H CB 0.599 30.356 29.762 -0.008 0.000 2.151 64 H HN 0.053 nan 8.280 nan 0.000 0.477 65 P HA 0.068 nan 4.420 nan 0.000 0.245 65 P C 0.400 177.718 177.300 0.031 0.000 1.212 65 P CA 0.538 63.598 63.100 -0.067 0.000 0.774 65 P CB 0.287 31.910 31.700 -0.128 0.000 0.999 66 R N -0.536 120.090 120.500 0.211 0.000 2.776 66 R HA 0.278 4.616 4.340 -0.003 0.000 0.391 66 R C -0.611 175.774 176.300 0.140 0.000 1.116 66 R CA -0.233 55.985 56.100 0.197 0.000 1.056 66 R CB -0.268 30.180 30.300 0.248 0.000 1.369 66 R HN 0.048 nan 8.270 nan 0.000 0.590 67 c N 0.609 119.256 118.600 0.078 0.000 2.539 67 c HA 0.402 4.970 4.570 -0.003 0.000 0.392 67 c C 0.498 174.559 174.090 -0.049 0.000 1.269 67 c CA -0.691 55.638 56.329 -0.000 0.000 2.250 67 c CB 1.198 43.706 42.510 -0.003 0.000 2.584 67 c HN 0.178 nan 8.230 nan 0.000 0.589 68 V N 4.686 124.543 119.914 -0.094 0.000 2.284 68 V HA 0.264 4.382 4.120 -0.003 0.000 0.274 68 V C -2.259 173.696 176.094 -0.232 0.000 1.023 68 V CA -1.202 61.016 62.300 -0.136 0.000 0.808 68 V CB 0.670 32.420 31.823 -0.121 0.000 1.035 68 V HN 0.758 nan 8.190 nan 0.000 0.445 69 P HA 0.380 nan 4.420 nan 0.000 0.275 69 P C -0.472 176.578 177.300 -0.418 0.000 1.228 69 P CA -0.252 62.667 63.100 -0.301 0.000 0.786 69 P CB 0.804 32.377 31.700 -0.212 0.000 0.927 70 R N 2.199 122.327 120.500 -0.619 0.000 2.892 70 R HA 0.674 5.012 4.340 -0.003 0.000 0.265 70 R C -0.245 175.804 176.300 -0.418 0.000 1.025 70 R CA -0.914 54.806 56.100 -0.634 0.000 0.982 70 R CB 2.090 31.698 30.300 -1.154 0.000 1.185 70 R HN 0.509 nan 8.270 nan 0.000 0.484 71 R N 0.778 121.129 120.500 -0.249 0.000 2.510 71 R HA 0.455 4.793 4.340 -0.003 0.000 0.287 71 R C -1.596 174.691 176.300 -0.023 0.000 1.084 71 R CA -0.366 55.649 56.100 -0.142 0.000 0.934 71 R CB 1.097 31.295 30.300 -0.170 0.000 1.201 71 R HN 0.827 nan 8.270 nan 0.000 0.431 72 c N 2.707 121.343 118.600 0.060 0.000 2.802 72 c HA 0.733 5.301 4.570 -0.003 0.000 0.307 72 c C -0.497 173.670 174.090 0.128 0.000 1.222 72 c CA -0.918 55.480 56.329 0.115 0.000 1.580 72 c CB 1.637 44.259 42.510 0.187 0.000 2.119 72 c HN 0.487 nan 8.230 nan 0.000 0.479 73 V N 2.524 122.522 119.914 0.140 0.000 2.487 73 V HA 0.595 4.713 4.120 -0.003 0.000 0.298 73 V C -0.433 175.776 176.094 0.192 0.000 1.028 73 V CA -0.229 62.183 62.300 0.186 0.000 0.860 73 V CB 1.523 33.466 31.823 0.200 0.000 0.991 73 V HN 0.840 nan 8.190 nan 0.000 0.427 74 I N 5.153 125.859 120.570 0.227 0.000 2.382 74 I HA 0.743 4.911 4.170 -0.003 0.000 0.286 74 I C -2.558 173.665 176.117 0.176 0.000 1.002 74 I CA -2.220 59.191 61.300 0.186 0.000 1.135 74 I CB 2.072 40.189 38.000 0.195 0.000 1.288 74 I HN 0.396 nan 8.210 nan 0.000 0.448 75 P HA 0.273 nan 4.420 nan 0.000 0.272 75 P C -1.017 176.309 177.300 0.043 0.000 1.223 75 P CA -0.174 62.967 63.100 0.068 0.000 0.784 75 P CB 0.950 32.665 31.700 0.026 0.000 0.923 76 C N 1.460 120.781 119.300 0.034 0.000 3.086 76 C HA 0.298 4.756 4.460 -0.003 0.000 0.311 76 C C 0.760 175.706 174.990 -0.073 0.000 1.260 76 C CA -0.348 58.617 59.018 -0.089 0.000 1.426 76 C CB 1.816 29.414 27.740 -0.236 0.000 1.826 76 C HN 0.525 nan 8.230 nan 0.000 0.474 77 Q N 0.262 119.970 119.800 -0.154 0.000 2.247 77 Q HA 0.378 4.716 4.340 -0.003 0.000 0.211 77 Q C 0.273 176.185 176.000 -0.146 0.000 0.861 77 Q CA 0.274 56.019 55.803 -0.097 0.000 0.949 77 Q CB 0.713 29.405 28.738 -0.076 0.000 1.115 77 Q HN 0.524 nan 8.270 nan 0.000 0.507 78 S N -0.178 115.294 115.700 -0.380 0.000 2.536 78 S HA 0.764 5.232 4.470 -0.003 0.000 0.271 78 S C -1.893 172.207 174.600 -0.834 0.000 1.134 78 S CA -0.632 57.332 58.200 -0.392 0.000 0.897 78 S CB 0.637 63.664 63.200 -0.288 0.000 1.094 78 S HN 0.182 nan 8.310 nan 0.000 0.473 79 F N 2.124 121.886 119.950 -0.312 0.000 2.574 79 F HA 0.686 5.210 4.527 -0.003 0.000 0.313 79 F C -0.376 175.148 175.800 -0.460 0.000 1.130 79 F CA -0.667 57.010 58.000 -0.539 0.000 0.936 79 F CB 1.987 40.318 39.000 -1.115 0.000 1.219 79 F HN 0.293 nan 8.300 nan 0.000 0.445 80 V N 3.210 123.082 119.914 -0.071 0.000 2.888 80 V HA 0.178 4.296 4.120 -0.003 0.000 0.309 80 V C 0.600 176.814 176.094 0.200 0.000 1.114 80 V CA -0.866 61.481 62.300 0.079 0.000 0.940 80 V CB 2.339 34.170 31.823 0.013 0.000 1.021 80 V HN 0.636 nan 8.190 nan 0.000 0.426 81 V N 2.117 122.177 119.914 0.243 0.000 2.418 81 V HA -0.266 3.852 4.120 -0.003 0.000 0.258 81 V C 2.187 178.359 176.094 0.129 0.000 1.088 81 V CA 2.816 65.232 62.300 0.193 0.000 1.091 81 V CB -1.446 30.445 31.823 0.113 0.000 0.669 81 V HN 1.092 nan 8.190 nan 0.000 0.461 82 T N -3.875 110.733 114.554 0.090 0.000 3.081 82 T HA 0.054 4.402 4.350 -0.003 0.000 0.250 82 T C 0.530 175.249 174.700 0.031 0.000 1.100 82 T CA -0.101 62.031 62.100 0.053 0.000 1.038 82 T CB -0.313 68.575 68.868 0.034 0.000 0.962 82 T HN 0.434 nan 8.240 nan 0.000 0.516 83 D N 1.984 122.404 120.400 0.033 0.000 2.417 83 D HA 0.318 4.956 4.640 -0.003 0.000 0.250 83 D C -0.630 175.644 176.300 -0.044 0.000 1.166 83 D CA 0.221 54.205 54.000 -0.027 0.000 0.881 83 D CB 1.679 42.458 40.800 -0.036 0.000 1.164 83 D HN 0.136 nan 8.370 nan 0.000 0.467 84 V N 3.769 123.578 119.914 -0.176 0.000 2.525 84 V HA 0.146 4.264 4.120 -0.003 0.000 0.299 84 V C -0.031 175.695 176.094 -0.614 0.000 1.034 84 V CA -0.991 61.143 62.300 -0.277 0.000 0.863 84 V CB 2.262 33.957 31.823 -0.213 0.000 0.999 84 V HN 0.380 nan 8.190 nan 0.000 0.423 85 D N 3.166 123.289 120.400 -0.461 0.000 2.255 85 D HA 0.393 5.031 4.640 -0.003 0.000 0.249 85 D C -1.143 174.714 176.300 -0.738 0.000 1.078 85 D CA 0.036 53.630 54.000 -0.677 0.000 0.896 85 D CB 1.806 42.288 40.800 -0.532 0.000 1.194 85 D HN 0.425 nan 8.370 nan 0.000 0.429 86 Y N 1.276 121.295 120.300 -0.468 0.000 2.334 86 Y HA 0.366 4.914 4.550 -0.003 0.000 0.336 86 Y C -0.192 175.421 175.900 -0.478 0.000 0.960 86 Y CA -0.847 57.060 58.100 -0.322 0.000 1.164 86 Y CB 0.608 38.954 38.460 -0.190 0.000 1.155 86 Y HN 0.143 nan 8.280 nan 0.000 0.478 87 F N 0.836 120.806 119.950 0.033 0.000 2.492 87 F HA 0.737 5.262 4.527 -0.003 0.000 0.327 87 F C 0.400 176.097 175.800 -0.170 0.000 1.079 87 F CA -0.553 57.373 58.000 -0.123 0.000 0.967 87 F CB 2.236 41.130 39.000 -0.176 0.000 1.169 87 F HN 0.326 nan 8.300 nan 0.000 0.472 88 S N 0.971 116.585 115.700 -0.144 0.000 2.638 88 S HA 0.728 5.196 4.470 -0.003 0.000 0.274 88 S C -1.815 172.404 174.600 -0.635 0.000 1.157 88 S CA -0.638 57.440 58.200 -0.204 0.000 0.826 88 S CB 1.156 64.297 63.200 -0.097 0.000 1.139 88 S HN 0.311 nan 8.310 nan 0.000 0.474 89 F N 1.517 121.394 119.950 -0.122 0.000 2.460 89 F HA 0.545 5.070 4.527 -0.002 0.000 0.341 89 F C 0.645 176.393 175.800 -0.088 0.000 1.130 89 F CA -0.607 57.293 58.000 -0.167 0.000 0.962 89 F CB 1.086 39.943 39.000 -0.239 0.000 1.171 89 F HN 0.597 nan 8.300 nan 0.000 0.436 90 Q N 4.740 124.566 119.800 0.044 0.000 2.279 90 Q HA 0.528 4.866 4.340 -0.003 0.000 0.256 90 Q C -2.835 173.206 176.000 0.069 0.000 0.937 90 Q CA -2.168 53.661 55.803 0.043 0.000 0.933 90 Q CB 0.081 28.826 28.738 0.013 0.000 1.189 90 Q HN 0.363 nan 8.270 nan 0.000 0.417 91 P HA 0.043 nan 4.420 nan 0.000 0.272 91 P C -0.279 177.050 177.300 0.048 0.000 1.223 91 P CA 0.250 63.383 63.100 0.055 0.000 0.784 91 P CB 0.965 32.688 31.700 0.038 0.000 0.923 92 D N 2.243 122.673 120.400 0.051 0.000 2.190 92 D HA -0.216 4.422 4.640 -0.003 0.000 0.200 92 D C 0.444 176.762 176.300 0.030 0.000 0.992 92 D CA 1.522 55.548 54.000 0.043 0.000 0.854 92 D CB -0.002 40.825 40.800 0.045 0.000 0.936 92 D HN 0.504 nan 8.370 nan 0.000 0.462 93 R N -1.160 119.355 120.500 0.025 0.000 2.836 93 R HA 0.534 4.872 4.340 -0.003 0.000 0.269 93 R C -2.844 173.465 176.300 0.015 0.000 1.010 93 R CA -2.101 54.010 56.100 0.018 0.000 0.930 93 R CB 0.166 30.476 30.300 0.016 0.000 1.218 93 R HN -0.146 nan 8.270 nan 0.000 0.473 94 P HA 0.132 nan 4.420 nan 0.000 0.267 94 P C -0.911 176.394 177.300 0.007 0.000 1.209 94 P CA 0.037 63.142 63.100 0.008 0.000 0.763 94 P CB 0.665 32.369 31.700 0.005 0.000 0.816 95 L N 2.470 123.697 121.223 0.007 0.000 2.381 95 L HA 0.906 5.244 4.340 -0.003 0.000 0.268 95 L C 0.659 177.530 176.870 0.002 0.000 0.997 95 L CA -0.393 54.450 54.840 0.005 0.000 0.818 95 L CB 2.445 44.508 42.059 0.006 0.000 1.310 95 L HN 0.665 nan 8.230 nan 0.000 0.416 96 G N 0.463 109.263 108.800 0.000 0.000 2.317 96 G HA2 0.581 4.539 3.960 -0.003 0.000 0.293 96 G HA3 0.581 4.539 3.960 -0.003 0.000 0.293 96 G C -1.572 173.326 174.900 -0.003 0.000 1.287 96 G CA -0.298 44.800 45.100 -0.003 0.000 0.850 96 G HN 0.549 nan 8.290 nan 0.000 0.515 97 T N -0.868 113.682 114.554 -0.006 0.000 2.885 97 T HA 0.729 5.077 4.350 -0.003 0.000 0.322 97 T C -0.391 174.303 174.700 -0.010 0.000 1.387 97 T CA -0.967 61.130 62.100 -0.006 0.000 1.041 97 T CB 2.148 71.013 68.868 -0.006 0.000 1.287 97 T HN 1.114 nan 8.240 nan 0.000 0.491 98 R N 1.048 121.542 120.500 -0.010 0.000 2.939 98 R HA 0.919 5.257 4.340 -0.003 0.000 0.254 98 R C -1.587 174.704 176.300 -0.015 0.000 1.123 98 R CA -1.184 54.907 56.100 -0.015 0.000 1.020 98 R CB 1.629 31.921 30.300 -0.013 0.000 1.206 98 R HN 0.610 nan 8.270 nan 0.000 0.491 99 L N 1.207 122.415 121.223 -0.025 0.000 2.505 99 L HA 0.332 4.670 4.340 -0.003 0.000 0.266 99 L C -1.076 175.774 176.870 -0.033 0.000 0.954 99 L CA -0.546 54.277 54.840 -0.027 0.000 0.852 99 L CB 2.700 44.725 42.059 -0.057 0.000 1.282 99 L HN 1.029 nan 8.230 nan 0.000 0.403 100 T N 1.670 116.220 114.554 -0.007 0.000 2.733 100 T HA 0.611 4.959 4.350 -0.003 0.000 0.294 100 T C -0.191 174.518 174.700 0.015 0.000 0.956 100 T CA -0.384 61.714 62.100 -0.003 0.000 0.987 100 T CB 0.999 69.875 68.868 0.013 0.000 0.920 100 T HN 0.511 nan 8.240 nan 0.000 0.470 101 V N 4.043 123.925 119.914 -0.053 0.000 2.348 101 V HA 0.568 4.686 4.120 -0.003 0.000 0.270 101 V C 0.702 176.851 176.094 0.091 0.000 1.037 101 V CA -0.872 61.364 62.300 -0.107 0.000 0.872 101 V CB 0.722 32.313 31.823 -0.388 0.000 1.002 101 V HN 1.009 nan 8.190 nan 0.000 0.464 102 T N 7.326 122.029 114.554 0.248 0.000 2.727 102 T HA 0.381 4.729 4.350 -0.003 0.000 0.295 102 T C 1.580 176.457 174.700 0.294 0.000 0.915 102 T CA 0.001 62.224 62.100 0.205 0.000 1.066 102 T CB 0.688 69.643 68.868 0.146 0.000 0.891 102 T HN 0.567 nan 8.240 nan 0.000 0.516 103 L N 2.743 124.098 121.223 0.219 0.000 2.103 103 L HA -0.205 4.133 4.340 -0.003 0.000 0.215 103 L C 3.012 180.126 176.870 0.407 0.000 1.080 103 L CA 1.772 56.758 54.840 0.242 0.000 0.764 103 L CB -1.345 40.766 42.059 0.087 0.000 0.890 103 L HN 0.747 nan 8.230 nan 0.000 0.435 104 T N -3.326 111.459 114.554 0.385 0.000 2.962 104 T HA -0.190 4.158 4.350 -0.003 0.000 0.270 104 T C 1.525 176.294 174.700 0.114 0.000 1.088 104 T CA 0.955 63.214 62.100 0.264 0.000 1.127 104 T CB -0.169 68.759 68.868 0.099 0.000 0.883 104 T HN 0.485 nan 8.240 nan 0.000 0.493 105 Q N -0.138 119.706 119.800 0.073 0.000 2.247 105 Q HA 0.183 4.521 4.340 -0.003 0.000 0.204 105 Q C 0.096 175.928 176.000 -0.279 0.000 0.872 105 Q CA 0.081 55.816 55.803 -0.112 0.000 0.951 105 Q CB 0.423 29.049 28.738 -0.186 0.000 1.099 105 Q HN 0.659 nan 8.270 nan 0.000 0.501 106 H N 0.290 119.405 119.070 0.075 0.000 2.551 106 H HA 0.265 4.819 4.556 -0.004 0.000 0.238 106 H C -0.965 174.403 175.328 0.066 0.000 1.345 106 H CA -0.181 55.897 56.048 0.049 0.000 1.105 106 H CB 0.726 30.507 29.762 0.033 0.000 1.805 106 H HN -0.069 nan 8.280 nan 0.000 0.553 107 V N 1.849 121.849 119.914 0.144 0.000 2.383 107 V HA 0.137 4.255 4.120 -0.003 0.000 0.275 107 V C 0.429 176.565 176.094 0.070 0.000 1.036 107 V CA -0.407 61.981 62.300 0.146 0.000 0.889 107 V CB 2.190 34.123 31.823 0.184 0.000 0.985 107 V HN 0.481 nan 8.190 nan 0.000 0.459 108 Q N 7.161 126.995 119.800 0.058 0.000 2.394 108 Q HA 0.391 4.729 4.340 -0.003 0.000 0.259 108 Q C -2.433 173.578 176.000 0.019 0.000 1.021 108 Q CA -1.820 53.991 55.803 0.014 0.000 0.805 108 Q CB 1.953 30.690 28.738 -0.001 0.000 1.226 108 Q HN 0.550 nan 8.270 nan 0.000 0.476 109 P HA 0.189 nan 4.420 nan 0.000 0.269 109 P C -2.658 174.654 177.300 0.021 0.000 1.215 109 P CA -1.163 61.947 63.100 0.017 0.000 0.780 109 P CB 0.079 31.761 31.700 -0.030 0.000 0.898 110 P HA 0.103 nan 4.420 nan 0.000 0.272 110 P C -0.137 177.207 177.300 0.073 0.000 1.223 110 P CA -0.169 62.967 63.100 0.060 0.000 0.784 110 P CB 0.306 32.057 31.700 0.084 0.000 0.923 111 E N 2.740 122.972 120.200 0.054 0.000 2.366 111 E HA 0.307 4.655 4.350 -0.003 0.000 0.266 111 E C -2.394 174.267 176.600 0.102 0.000 1.051 111 E CA -2.045 54.384 56.400 0.048 0.000 0.884 111 E CB -0.312 29.398 29.700 0.017 0.000 1.006 111 E HN 0.246 nan 8.360 nan 0.000 0.417 112 P HA 0.123 nan 4.420 nan 0.000 0.274 112 P C -0.790 176.563 177.300 0.089 0.000 1.246 112 P CA -0.282 62.888 63.100 0.116 0.000 0.795 112 P CB 0.579 32.170 31.700 -0.180 0.000 1.006 113 R N -0.497 120.089 120.500 0.144 0.000 2.756 113 R HA 0.401 4.739 4.340 -0.003 0.000 0.273 113 R C -1.093 175.292 176.300 0.141 0.000 1.030 113 R CA -0.650 55.518 56.100 0.113 0.000 0.887 113 R CB 0.051 30.407 30.300 0.094 0.000 1.274 113 R HN 0.325 nan 8.270 nan 0.000 0.461 114 D N 0.251 120.713 120.400 0.104 0.000 2.945 114 D HA -0.138 4.500 4.640 -0.003 0.000 0.225 114 D C -0.430 175.939 176.300 0.115 0.000 1.158 114 D CA 0.756 54.812 54.000 0.093 0.000 0.805 114 D CB -0.249 40.599 40.800 0.080 0.000 1.098 114 D HN 0.427 nan 8.370 nan 0.000 0.426 115 L N 0.378 121.677 121.223 0.127 0.000 2.559 115 L HA -0.022 4.316 4.340 -0.003 0.000 0.282 115 L C 0.674 177.602 176.870 0.097 0.000 1.232 115 L CA 1.312 56.234 54.840 0.138 0.000 0.885 115 L CB 0.579 42.695 42.059 0.096 0.000 1.131 115 L HN 0.239 nan 8.230 nan 0.000 0.498 116 Q N 4.215 124.066 119.800 0.084 0.000 2.320 116 Q HA 0.484 4.822 4.340 -0.003 0.000 0.272 116 Q C -1.837 174.149 176.000 -0.023 0.000 1.023 116 Q CA -0.672 55.151 55.803 0.034 0.000 0.855 116 Q CB 1.982 30.737 28.738 0.030 0.000 1.367 116 Q HN 0.475 nan 8.270 nan 0.000 0.406 117 I N 2.581 123.118 120.570 -0.056 0.000 2.474 117 I HA 0.511 4.679 4.170 -0.003 0.000 0.294 117 I C -0.743 175.347 176.117 -0.045 0.000 1.005 117 I CA -0.728 60.488 61.300 -0.141 0.000 1.113 117 I CB 1.903 39.715 38.000 -0.314 0.000 1.289 117 I HN 0.661 nan 8.210 nan 0.000 0.436 118 S N 2.941 118.618 115.700 -0.037 0.000 2.532 118 S HA 0.374 4.842 4.470 -0.003 0.000 0.299 118 S C 0.030 174.624 174.600 -0.009 0.000 1.105 118 S CA -0.648 57.553 58.200 0.002 0.000 1.018 118 S CB 2.004 65.188 63.200 -0.025 0.000 1.021 118 S HN 0.742 nan 8.310 nan 0.000 0.483 119 T N 0.314 114.872 114.554 0.008 0.000 2.907 119 T HA 0.326 4.674 4.350 -0.003 0.000 0.298 119 T C -0.772 173.801 174.700 -0.213 0.000 1.017 119 T CA -0.331 61.639 62.100 -0.215 0.000 1.118 119 T CB 0.642 69.383 68.868 -0.212 0.000 0.948 119 T HN 0.479 nan 8.240 nan 0.000 0.531 120 D N 3.787 124.010 120.400 -0.295 0.000 2.438 120 D HA 0.248 4.886 4.640 -0.003 0.000 0.257 120 D C 0.697 176.881 176.300 -0.194 0.000 1.148 120 D CA -0.065 53.825 54.000 -0.183 0.000 0.902 120 D CB 0.409 41.126 40.800 -0.139 0.000 1.062 120 D HN 0.698 nan 8.370 nan 0.000 0.518 121 Q N 2.081 121.786 119.800 -0.159 0.000 1.936 121 Q HA -0.259 4.079 4.340 -0.003 0.000 0.357 121 Q C 0.330 176.238 176.000 -0.154 0.000 0.853 121 Q CA 2.280 58.021 55.803 -0.103 0.000 0.966 121 Q CB -1.383 27.326 28.738 -0.050 0.000 2.301 121 Q HN 0.704 nan 8.270 nan 0.000 0.757 122 D N 0.450 120.818 120.400 -0.054 0.000 2.469 122 D HA 0.178 4.816 4.640 -0.003 0.000 0.213 122 D C 0.078 176.310 176.300 -0.113 0.000 1.135 122 D CA 0.230 54.210 54.000 -0.033 0.000 0.834 122 D CB -0.120 40.737 40.800 0.096 0.000 1.009 122 D HN 0.322 nan 8.370 nan 0.000 0.507 123 H N -0.352 118.512 119.070 -0.344 0.000 2.525 123 H HA 0.593 5.147 4.556 -0.003 0.000 0.340 123 H C -0.963 173.933 175.328 -0.721 0.000 1.168 123 H CA -0.428 55.444 56.048 -0.294 0.000 1.247 123 H CB 0.954 30.638 29.762 -0.129 0.000 1.568 123 H HN -0.138 nan 8.280 nan 0.000 0.536 124 F N 1.316 121.280 119.950 0.023 0.000 2.507 124 F HA 0.250 4.776 4.527 -0.002 0.000 0.328 124 F C -0.737 174.958 175.800 -0.175 0.000 1.136 124 F CA -0.843 57.081 58.000 -0.125 0.000 0.930 124 F CB 1.234 40.075 39.000 -0.265 0.000 1.166 124 F HN 0.219 nan 8.300 nan 0.000 0.436 125 L N 5.220 126.418 121.223 -0.042 0.000 2.275 125 L HA 0.624 4.963 4.340 -0.003 0.000 0.288 125 L C -1.265 175.544 176.870 -0.100 0.000 1.046 125 L CA -0.623 54.176 54.840 -0.067 0.000 0.805 125 L CB 1.018 43.034 42.059 -0.071 0.000 1.193 125 L HN 0.560 nan 8.230 nan 0.000 0.426 126 L N 5.705 126.877 121.223 -0.084 0.000 2.305 126 L HA 0.718 5.056 4.340 -0.003 0.000 0.284 126 L C -0.201 176.686 176.870 0.029 0.000 1.013 126 L CA 0.147 54.966 54.840 -0.035 0.000 0.819 126 L CB 1.338 43.389 42.059 -0.013 0.000 1.227 126 L HN 0.844 nan 8.230 nan 0.000 0.417 127 T N 1.015 115.575 114.554 0.010 0.000 2.942 127 T HA 0.895 5.243 4.350 -0.003 0.000 0.289 127 T C -0.856 173.905 174.700 0.101 0.000 1.044 127 T CA -0.564 61.443 62.100 -0.155 0.000 1.023 127 T CB 1.653 70.413 68.868 -0.180 0.000 1.123 127 T HN 0.812 nan 8.240 nan 0.000 0.512 128 W N -0.315 120.891 121.300 -0.157 0.000 3.057 128 W HA 0.658 5.317 4.660 -0.002 0.000 0.328 128 W C -1.250 175.175 176.519 -0.157 0.000 1.232 128 W CA -0.686 56.574 57.345 -0.142 0.000 1.187 128 W CB 0.242 29.604 29.460 -0.163 0.000 1.417 128 W HN 0.973 nan 8.180 nan 0.000 0.569 129 S N 0.254 116.028 115.700 0.124 0.000 2.709 129 S HA 0.910 5.378 4.470 -0.003 0.000 0.302 129 S C -1.384 173.350 174.600 0.222 0.000 1.127 129 S CA -0.907 57.329 58.200 0.060 0.000 0.905 129 S CB 1.772 64.990 63.200 0.029 0.000 1.151 129 S HN 1.063 nan 8.310 nan 0.000 0.510 130 V N 0.356 120.388 119.914 0.196 0.000 2.686 130 V HA 0.752 4.870 4.120 -0.003 0.000 0.306 130 V C 0.054 176.241 176.094 0.154 0.000 1.065 130 V CA -0.908 61.531 62.300 0.231 0.000 0.894 130 V CB 1.292 33.325 31.823 0.351 0.000 1.004 130 V HN 1.256 nan 8.190 nan 0.000 0.424 131 A N 6.068 128.962 122.820 0.123 0.000 2.438 131 A HA 0.682 5.000 4.320 -0.003 0.000 0.280 131 A C -0.280 177.359 177.584 0.092 0.000 1.160 131 A CA 0.214 52.304 52.037 0.090 0.000 0.821 131 A CB -0.302 18.739 19.000 0.068 0.000 1.101 131 A HN 0.788 nan 8.150 nan 0.000 0.515 139 W N 1.348 122.713 121.300 0.109 0.000 2.425 139 W HA 0.093 4.751 4.660 -0.004 0.000 0.277 139 W C -0.133 176.414 176.519 0.048 0.000 1.231 139 W CA 0.954 58.336 57.345 0.062 0.000 1.248 139 W CB 0.471 29.954 29.460 0.038 0.000 1.117 139 W HN 0.131 nan 8.180 nan 0.000 0.568 140 L N 1.639 123.049 121.223 0.312 0.000 2.388 140 L HA 0.344 4.682 4.340 -0.003 0.000 0.267 140 L C 0.024 176.972 176.870 0.130 0.000 0.995 140 L CA -0.422 54.518 54.840 0.167 0.000 0.864 140 L CB 1.010 43.246 42.059 0.294 0.000 1.216 140 L HN -0.187 nan 8.230 nan 0.000 0.430 141 S N 4.375 120.104 115.700 0.049 0.000 2.687 141 S HA 0.614 5.082 4.470 -0.003 0.000 0.283 141 S C -1.840 172.784 174.600 0.039 0.000 1.170 141 S CA -1.202 57.028 58.200 0.051 0.000 1.008 141 S CB 1.413 64.602 63.200 -0.017 0.000 1.026 141 S HN 0.540 nan 8.310 nan 0.000 0.541 142 P HA 0.059 nan 4.420 nan 0.000 0.219 142 P C 1.321 178.641 177.300 0.033 0.000 1.146 142 P CA 1.210 64.352 63.100 0.070 0.000 0.808 142 P CB -0.300 31.451 31.700 0.086 0.000 0.779 143 G N -0.791 108.011 108.800 0.003 0.000 2.679 143 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.212 143 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.212 143 G C 1.089 175.963 174.900 -0.043 0.000 1.137 143 G CA 0.281 45.371 45.100 -0.016 0.000 0.787 143 G HN 0.192 nan 8.290 nan 0.000 0.534 144 D N -0.374 119.994 120.400 -0.055 0.000 2.347 144 D HA 0.069 4.707 4.640 -0.003 0.000 0.213 144 D C 0.470 176.708 176.300 -0.104 0.000 0.985 144 D CA 0.197 54.147 54.000 -0.084 0.000 0.879 144 D CB 0.514 41.258 40.800 -0.093 0.000 0.919 144 D HN 0.117 nan 8.370 nan 0.000 0.526 145 L N 0.542 121.694 121.223 -0.118 0.000 2.352 145 L HA 0.396 4.734 4.340 -0.003 0.000 0.269 145 L C 0.108 176.801 176.870 -0.294 0.000 1.034 145 L CA -0.597 54.094 54.840 -0.248 0.000 0.806 145 L CB 1.591 43.473 42.059 -0.296 0.000 1.244 145 L HN -0.151 nan 8.230 nan 0.000 0.447 146 E N 0.900 120.825 120.200 -0.457 0.000 2.352 146 E HA 0.465 4.813 4.350 -0.003 0.000 0.280 146 E C -1.892 174.430 176.600 -0.464 0.000 0.930 146 E CA -0.511 55.703 56.400 -0.309 0.000 0.765 146 E CB 1.397 31.027 29.700 -0.116 0.000 1.219 146 E HN 0.249 nan 8.360 nan 0.000 0.434 147 F N 1.458 121.499 119.950 0.151 0.000 2.492 147 F HA 0.375 4.900 4.527 -0.004 0.000 0.327 147 F C 0.196 176.046 175.800 0.082 0.000 1.079 147 F CA -0.748 57.334 58.000 0.135 0.000 0.967 147 F CB 1.885 41.097 39.000 0.355 0.000 1.169 147 F HN 0.426 nan 8.300 nan 0.000 0.472 148 E N 2.275 122.589 120.200 0.190 0.000 2.145 148 E HA 0.494 4.842 4.350 -0.003 0.000 0.262 148 E C -1.706 175.014 176.600 0.199 0.000 0.883 148 E CA -0.684 55.815 56.400 0.165 0.000 0.748 148 E CB 1.750 31.508 29.700 0.097 0.000 1.140 148 E HN 0.546 nan 8.360 nan 0.000 0.417 149 V N 4.779 124.812 119.914 0.198 0.000 2.435 149 V HA 0.575 4.693 4.120 -0.003 0.000 0.290 149 V C -1.086 175.177 176.094 0.281 0.000 1.030 149 V CA -0.336 62.075 62.300 0.185 0.000 0.881 149 V CB 1.596 33.470 31.823 0.086 0.000 0.983 149 V HN 0.491 nan 8.190 nan 0.000 0.445 150 V N 8.097 128.163 119.914 0.252 0.000 2.495 150 V HA 0.648 4.766 4.120 -0.003 0.000 0.298 150 V C -0.769 175.578 176.094 0.422 0.000 1.031 150 V CA -0.459 61.983 62.300 0.238 0.000 0.871 150 V CB 1.548 33.364 31.823 -0.011 0.000 0.988 150 V HN 1.046 nan 8.190 nan 0.000 0.432 151 Y N 2.841 123.304 120.300 0.270 0.000 2.553 151 Y HA 0.894 5.442 4.550 -0.003 0.000 0.347 151 Y C -0.671 175.334 175.900 0.175 0.000 1.019 151 Y CA -1.593 56.674 58.100 0.280 0.000 1.032 151 Y CB 1.768 40.396 38.460 0.280 0.000 1.284 151 Y HN 0.672 nan 8.280 nan 0.000 0.466 152 K N 1.365 121.835 120.400 0.116 0.000 2.575 152 K HA 0.576 4.894 4.320 -0.003 0.000 0.279 152 K C -1.459 174.993 176.600 -0.245 0.000 0.969 152 K CA -1.121 55.095 56.287 -0.119 0.000 0.868 152 K CB 1.986 34.226 32.500 -0.434 0.000 1.457 152 K HN 0.868 nan 8.250 nan 0.000 0.426 153 R N 0.808 120.993 120.500 -0.526 0.000 2.694 153 R HA 0.039 4.377 4.340 -0.003 0.000 0.268 153 R C 1.294 177.264 176.300 -0.551 0.000 1.061 153 R CA -0.328 55.277 56.100 -0.824 0.000 1.133 153 R CB 0.251 30.117 30.300 -0.724 0.000 1.020 153 R HN 0.599 nan 8.270 nan 0.000 0.475 154 L N 2.466 123.394 121.223 -0.492 0.000 2.081 154 L HA -0.250 4.088 4.340 -0.003 0.000 0.212 154 L C 2.004 178.686 176.870 -0.312 0.000 1.080 154 L CA 1.834 56.462 54.840 -0.353 0.000 0.754 154 L CB -0.323 41.581 42.059 -0.259 0.000 0.893 154 L HN 0.643 nan 8.230 nan 0.000 0.433 155 Q N -0.819 118.808 119.800 -0.289 0.000 2.329 155 Q HA 0.059 4.397 4.340 -0.003 0.000 0.208 155 Q C -0.737 175.118 176.000 -0.241 0.000 0.934 155 Q CA 0.163 55.831 55.803 -0.225 0.000 0.951 155 Q CB -0.437 28.201 28.738 -0.167 0.000 1.017 155 Q HN 0.444 nan 8.270 nan 0.000 0.490 156 D N 1.232 121.447 120.400 -0.309 0.000 2.299 156 D HA 0.454 5.092 4.640 -0.003 0.000 0.243 156 D C -0.170 175.946 176.300 -0.308 0.000 0.982 156 D CA -0.237 53.595 54.000 -0.281 0.000 0.924 156 D CB 1.409 42.031 40.800 -0.296 0.000 1.238 156 D HN 0.319 nan 8.370 nan 0.000 0.484 157 S N -0.255 115.319 115.700 -0.211 0.000 2.573 157 S HA 0.019 4.487 4.470 -0.003 0.000 0.277 157 S C 0.913 175.387 174.600 -0.211 0.000 1.346 157 S CA -0.130 57.969 58.200 -0.169 0.000 1.034 157 S CB 0.103 63.263 63.200 -0.067 0.000 0.879 157 S HN 0.579 nan 8.310 nan 0.000 0.528 158 W N 0.662 121.898 121.300 -0.107 0.000 2.465 158 W HA 0.051 4.707 4.660 -0.006 0.000 0.268 158 W C 2.645 179.100 176.519 -0.107 0.000 1.242 158 W CA 1.137 58.401 57.345 -0.135 0.000 1.248 158 W CB -0.194 29.166 29.460 -0.167 0.000 1.118 158 W HN 0.992 nan 8.180 nan 0.000 0.587 159 E N 0.889 121.163 120.200 0.124 0.000 2.070 159 E HA -0.193 4.155 4.350 -0.003 0.000 0.197 159 E C 0.807 177.429 176.600 0.037 0.000 1.004 159 E CA 1.811 58.252 56.400 0.069 0.000 0.805 159 E CB -1.428 28.290 29.700 0.030 0.000 0.744 159 E HN 0.417 nan 8.360 nan 0.000 0.451 160 D N -0.326 120.073 120.400 -0.002 0.000 2.518 160 D HA 0.678 5.316 4.640 -0.003 0.000 0.230 160 D C -0.217 176.052 176.300 -0.051 0.000 1.138 160 D CA 0.334 54.317 54.000 -0.029 0.000 0.964 160 D CB 0.173 40.943 40.800 -0.049 0.000 1.011 160 D HN 0.872 nan 8.370 nan 0.000 0.517 161 A N 0.252 123.056 122.820 -0.027 0.000 2.515 161 A HA 0.901 5.219 4.320 -0.003 0.000 0.298 161 A C 0.076 177.588 177.584 -0.120 0.000 1.059 161 A CA -0.127 51.857 52.037 -0.088 0.000 0.698 161 A CB 1.423 20.416 19.000 -0.013 0.000 1.289 161 A HN 1.462 nan 8.150 nan 0.000 0.404 162 A N 2.104 124.731 122.820 -0.322 0.000 2.440 162 A HA 0.548 4.866 4.320 -0.003 0.000 0.251 162 A C 0.472 177.978 177.584 -0.130 0.000 1.089 162 A CA -0.201 51.676 52.037 -0.267 0.000 0.779 162 A CB -0.094 18.674 19.000 -0.386 0.000 1.022 162 A HN 1.731 nan 8.150 nan 0.000 0.492 163 I N 1.007 121.624 120.570 0.079 0.000 2.793 163 I HA 0.836 5.004 4.170 -0.003 0.000 0.313 163 I C -1.282 174.998 176.117 0.271 0.000 0.998 163 I CA -1.146 60.267 61.300 0.187 0.000 1.140 163 I CB 1.460 39.561 38.000 0.169 0.000 1.327 163 I HN 0.532 nan 8.210 nan 0.000 0.491 164 L N 4.902 126.290 121.223 0.275 0.000 2.505 164 L HA 0.539 4.877 4.340 -0.003 0.000 0.266 164 L C -1.495 175.500 176.870 0.207 0.000 0.954 164 L CA -0.214 54.771 54.840 0.241 0.000 0.852 164 L CB 1.827 44.014 42.059 0.215 0.000 1.282 164 L HN 0.640 nan 8.230 nan 0.000 0.403 165 L N 3.142 124.475 121.223 0.185 0.000 2.309 165 L HA 0.728 5.066 4.340 -0.003 0.000 0.282 165 L C 0.060 177.055 176.870 0.209 0.000 1.036 165 L CA -0.252 54.700 54.840 0.186 0.000 0.806 165 L CB 1.847 43.991 42.059 0.141 0.000 1.220 165 L HN 0.648 nan 8.230 nan 0.000 0.429 166 S N 0.576 116.449 115.700 0.289 0.000 2.526 166 S HA 0.357 4.825 4.470 -0.003 0.000 0.293 166 S C 0.349 175.145 174.600 0.326 0.000 1.092 166 S CA -0.839 57.542 58.200 0.302 0.000 0.980 166 S CB 1.175 64.595 63.200 0.366 0.000 1.048 166 S HN 0.710 nan 8.310 nan 0.000 0.483 167 N N 1.760 120.592 118.700 0.220 0.000 2.373 167 N HA 0.069 4.807 4.740 -0.003 0.000 0.181 167 N C 0.605 176.258 175.510 0.238 0.000 1.082 167 N CA 0.471 53.629 53.050 0.180 0.000 0.885 167 N CB -0.275 38.267 38.487 0.092 0.000 0.977 167 N HN 0.628 nan 8.380 nan 0.000 0.462 168 T N -2.990 111.697 114.554 0.222 0.000 2.905 168 T HA 0.480 4.828 4.350 -0.003 0.000 0.283 168 T C 0.225 174.911 174.700 -0.023 0.000 1.031 168 T CA -0.716 61.461 62.100 0.129 0.000 1.002 168 T CB 1.210 70.068 68.868 -0.017 0.000 1.200 168 T HN 0.082 nan 8.240 nan 0.000 0.560 169 S N 0.411 115.841 115.700 -0.450 0.000 3.149 169 S HA 0.354 4.822 4.470 -0.003 0.000 0.228 169 S C 0.026 173.486 174.600 -1.900 0.000 1.393 169 S CA -0.843 56.462 58.200 -1.491 0.000 1.224 169 S CB -1.225 61.052 63.200 -1.538 0.000 1.112 169 S HN 0.912 nan 8.310 nan 0.000 0.502 170 Q N -0.756 118.367 119.800 -1.127 0.000 2.534 170 Q HA 0.836 5.174 4.340 -0.003 0.000 0.290 170 Q C -1.615 174.286 176.000 -0.166 0.000 0.991 170 Q CA -1.455 53.905 55.803 -0.738 0.000 0.783 170 Q CB 1.473 29.956 28.738 -0.426 0.000 1.470 170 Q HN 0.340 nan 8.270 nan 0.000 0.406 171 A N 0.693 123.528 122.820 0.025 0.000 2.572 171 A HA 0.808 5.126 4.320 -0.003 0.000 0.295 171 A C -1.106 176.473 177.584 -0.008 0.000 1.072 171 A CA -0.643 51.433 52.037 0.065 0.000 0.691 171 A CB 2.372 21.463 19.000 0.152 0.000 1.291 171 A HN 0.590 nan 8.150 nan 0.000 0.404 172 T N 1.846 116.389 114.554 -0.020 0.000 2.797 172 T HA 0.585 4.933 4.350 -0.003 0.000 0.279 172 T C -0.590 174.058 174.700 -0.087 0.000 0.991 172 T CA -0.094 62.003 62.100 -0.005 0.000 0.979 172 T CB 0.532 69.447 68.868 0.079 0.000 0.943 172 T HN 0.438 nan 8.240 nan 0.000 0.444 173 L N 2.769 123.932 121.223 -0.100 0.000 2.313 173 L HA 0.730 5.068 4.340 -0.003 0.000 0.283 173 L C 0.812 177.697 176.870 0.026 0.000 1.013 173 L CA -0.490 54.208 54.840 -0.238 0.000 0.816 173 L CB 1.519 43.422 42.059 -0.260 0.000 1.236 173 L HN 0.790 nan 8.230 nan 0.000 0.419 174 G N 1.967 110.889 108.800 0.203 0.000 3.075 174 G HA2 0.479 4.437 3.960 -0.003 0.000 0.253 174 G HA3 0.479 4.437 3.960 -0.003 0.000 0.253 174 G C -2.200 172.675 174.900 -0.042 0.000 1.353 174 G CA -0.784 44.193 45.100 -0.204 0.000 1.051 174 G HN 0.408 nan 8.290 nan 0.000 0.553 175 P HA -0.020 nan 4.420 nan 0.000 0.226 175 P C 0.665 177.942 177.300 -0.038 0.000 1.153 175 P CA 0.978 64.064 63.100 -0.024 0.000 0.777 175 P CB 0.322 32.017 31.700 -0.008 0.000 0.794 176 E N -0.811 119.316 120.200 -0.122 0.000 2.274 176 E HA -0.141 4.207 4.350 -0.003 0.000 0.194 176 E C 1.842 178.296 176.600 -0.243 0.000 0.996 176 E CA 1.064 57.342 56.400 -0.203 0.000 0.840 176 E CB -0.899 28.615 29.700 -0.310 0.000 0.772 176 E HN 0.548 nan 8.360 nan 0.000 0.491 177 H N -0.387 118.696 119.070 0.021 0.000 2.557 177 H HA 0.272 4.826 4.556 -0.003 0.000 0.281 177 H C 0.419 175.784 175.328 0.062 0.000 0.990 177 H CA 0.198 56.293 56.048 0.079 0.000 1.278 177 H CB 0.691 30.408 29.762 -0.076 0.000 1.451 177 H HN 0.079 nan 8.280 nan 0.000 0.516 178 L N 1.592 122.853 121.223 0.064 0.000 2.334 178 L HA 0.379 4.717 4.340 -0.003 0.000 0.276 178 L C -0.092 176.857 176.870 0.130 0.000 1.014 178 L CA -0.604 54.202 54.840 -0.057 0.000 0.815 178 L CB 2.304 44.190 42.059 -0.289 0.000 1.268 178 L HN -0.103 nan 8.230 nan 0.000 0.428 179 M N 4.237 124.007 119.600 0.283 0.000 2.233 179 M HA 0.278 4.756 4.480 -0.003 0.000 0.350 179 M C -2.085 174.326 176.300 0.185 0.000 1.176 179 M CA -1.429 53.985 55.300 0.190 0.000 1.150 179 M CB 1.051 33.730 32.600 0.133 0.000 1.530 179 M HN 0.292 nan 8.290 nan 0.000 0.459 180 P HA 0.038 nan 4.420 nan 0.000 0.273 180 P C -0.428 176.921 177.300 0.081 0.000 1.250 180 P CA -0.137 63.031 63.100 0.113 0.000 0.793 180 P CB 0.199 31.954 31.700 0.091 0.000 1.011 181 S N -1.555 114.192 115.700 0.079 0.000 3.268 181 S HA -0.141 4.327 4.470 -0.003 0.000 0.347 181 S C -0.001 174.603 174.600 0.006 0.000 0.925 181 S CA 0.541 58.772 58.200 0.051 0.000 1.286 181 S CB -2.707 60.525 63.200 0.054 0.000 0.890 181 S HN 0.518 nan 8.310 nan 0.000 0.495 182 S N 0.200 115.878 115.700 -0.037 0.000 2.599 182 S HA 0.710 5.178 4.470 -0.003 0.000 0.287 182 S C -0.058 174.396 174.600 -0.243 0.000 1.105 182 S CA -0.913 57.183 58.200 -0.174 0.000 0.899 182 S CB 1.952 64.955 63.200 -0.329 0.000 1.100 182 S HN 0.442 nan 8.310 nan 0.000 0.482 183 T N 2.363 116.723 114.554 -0.323 0.000 2.771 183 T HA 0.470 4.818 4.350 -0.003 0.000 0.291 183 T C -1.194 173.139 174.700 -0.612 0.000 0.954 183 T CA 0.144 62.029 62.100 -0.360 0.000 1.045 183 T CB -0.045 68.680 68.868 -0.237 0.000 0.917 183 T HN 0.407 nan 8.240 nan 0.000 0.484 184 Y N 1.422 121.253 120.300 -0.782 0.000 2.446 184 Y HA 0.573 5.122 4.550 -0.002 0.000 0.338 184 Y C 0.013 175.490 175.900 -0.705 0.000 1.055 184 Y CA -0.882 56.665 58.100 -0.922 0.000 1.101 184 Y CB 1.556 39.043 38.460 -1.622 0.000 1.221 184 Y HN 0.327 nan 8.280 nan 0.000 0.460 185 V N 1.859 121.656 119.914 -0.195 0.000 2.581 185 V HA 0.929 5.047 4.120 -0.003 0.000 0.303 185 V C -0.409 175.925 176.094 0.400 0.000 1.041 185 V CA -0.955 61.403 62.300 0.097 0.000 0.907 185 V CB 1.220 33.012 31.823 -0.052 0.000 0.994 185 V HN 0.845 nan 8.190 nan 0.000 0.442 186 A N 4.447 127.622 122.820 0.591 0.000 2.498 186 A HA 1.029 5.347 4.320 -0.003 0.000 0.298 186 A C -0.524 177.260 177.584 0.333 0.000 1.075 186 A CA -0.939 51.427 52.037 0.547 0.000 0.714 186 A CB 2.040 21.352 19.000 0.520 0.000 1.299 186 A HN 1.060 nan 8.150 nan 0.000 0.407 187 R N -0.480 120.119 120.500 0.166 0.000 2.799 187 R HA 0.884 5.222 4.340 -0.003 0.000 0.270 187 R C -1.772 174.551 176.300 0.038 0.000 1.010 187 R CA -0.855 55.238 56.100 -0.013 0.000 0.916 187 R CB 1.764 31.886 30.300 -0.296 0.000 1.228 187 R HN 0.511 nan 8.270 nan 0.000 0.469 188 V N 0.556 120.535 119.914 0.109 0.000 2.932 188 V HA 0.630 4.748 4.120 -0.003 0.000 0.307 188 V C -0.840 175.300 176.094 0.077 0.000 1.147 188 V CA -0.915 61.374 62.300 -0.018 0.000 0.951 188 V CB 1.917 33.340 31.823 -0.667 0.000 1.031 188 V HN 0.938 nan 8.190 nan 0.000 0.426 189 R N 0.861 121.352 120.500 -0.015 0.000 2.808 189 R HA 0.841 5.179 4.340 -0.003 0.000 0.272 189 R C -1.217 175.036 176.300 -0.078 0.000 0.995 189 R CA -0.638 55.347 56.100 -0.192 0.000 0.917 189 R CB 2.169 32.052 30.300 -0.695 0.000 1.217 189 R HN 0.511 nan 8.270 nan 0.000 0.471 190 T N 1.236 115.741 114.554 -0.082 0.000 2.824 190 T HA 0.471 4.819 4.350 -0.003 0.000 0.280 190 T C -0.651 173.922 174.700 -0.212 0.000 0.995 190 T CA -0.614 61.404 62.100 -0.136 0.000 1.009 190 T CB 1.245 70.076 68.868 -0.061 0.000 0.955 190 T HN 0.448 nan 8.240 nan 0.000 0.452 191 R N 1.659 122.000 120.500 -0.266 0.000 2.750 191 R HA 0.551 4.889 4.340 -0.003 0.000 0.281 191 R C -1.092 175.093 176.300 -0.192 0.000 0.972 191 R CA -0.854 55.130 56.100 -0.192 0.000 0.912 191 R CB 0.677 30.886 30.300 -0.151 0.000 1.187 191 R HN 0.329 nan 8.270 nan 0.000 0.464 192 L N 2.652 123.794 121.223 -0.134 0.000 2.453 192 L HA 0.306 4.644 4.340 -0.003 0.000 0.272 192 L C 0.311 177.117 176.870 -0.107 0.000 1.182 192 L CA 0.218 54.987 54.840 -0.117 0.000 0.858 192 L CB 0.392 42.399 42.059 -0.087 0.000 1.120 192 L HN 0.814 nan 8.230 nan 0.000 0.474 193 A N 6.239 128.996 122.820 -0.105 0.000 2.477 193 A HA 0.364 4.682 4.320 -0.003 0.000 0.246 193 A C -1.175 176.371 177.584 -0.062 0.000 1.078 193 A CA -0.859 51.131 52.037 -0.079 0.000 0.770 193 A CB -0.277 18.680 19.000 -0.072 0.000 1.011 193 A HN 0.712 nan 8.150 nan 0.000 0.494 194 P HA -0.216 nan 4.420 nan 0.000 0.218 194 P C 1.575 178.849 177.300 -0.042 0.000 1.154 194 P CA 2.300 65.377 63.100 -0.037 0.000 0.872 194 P CB 0.111 31.797 31.700 -0.023 0.000 0.790 195 G N -1.919 106.856 108.800 -0.042 0.000 2.572 195 G HA2 0.034 3.993 3.960 -0.003 0.000 0.216 195 G HA3 0.034 3.993 3.960 -0.003 0.000 0.216 195 G C 0.857 175.720 174.900 -0.063 0.000 1.133 195 G CA 0.575 45.647 45.100 -0.046 0.000 0.791 195 G HN 0.532 nan 8.290 nan 0.000 0.538 196 S N 0.623 116.278 115.700 -0.075 0.000 2.558 196 S HA 0.224 4.692 4.470 -0.003 0.000 0.287 196 S C 1.569 176.107 174.600 -0.104 0.000 1.321 196 S CA 0.232 58.372 58.200 -0.100 0.000 1.048 196 S CB 0.158 63.291 63.200 -0.111 0.000 0.844 196 S HN 0.545 nan 8.310 nan 0.000 0.512 197 R N 1.016 121.438 120.500 -0.130 0.000 2.339 197 R HA 0.091 4.429 4.340 -0.003 0.000 0.199 197 R C -0.661 175.548 176.300 -0.151 0.000 1.018 197 R CA 0.455 56.475 56.100 -0.134 0.000 1.036 197 R CB -1.035 29.172 30.300 -0.155 0.000 0.899 197 R HN 0.579 nan 8.270 nan 0.000 0.473 198 L N -0.701 120.428 121.223 -0.156 0.000 2.370 198 L HA 0.625 4.963 4.340 -0.003 0.000 0.266 198 L C -0.514 176.304 176.870 -0.087 0.000 1.002 198 L CA -0.980 53.778 54.840 -0.135 0.000 0.818 198 L CB 2.235 44.172 42.059 -0.202 0.000 1.325 198 L HN 0.067 nan 8.230 nan 0.000 0.418 199 S N -0.545 115.117 115.700 -0.062 0.000 2.661 199 S HA 1.036 5.504 4.470 -0.003 0.000 0.285 199 S C -0.207 174.362 174.600 -0.052 0.000 1.138 199 S CA -0.021 58.142 58.200 -0.062 0.000 0.855 199 S CB 1.996 65.152 63.200 -0.073 0.000 1.136 199 S HN 1.277 nan 8.310 nan 0.000 0.484 200 G N 0.677 109.442 108.800 -0.058 0.000 3.091 200 G HA2 0.526 4.484 3.960 -0.003 0.000 0.137 200 G HA3 0.526 4.484 3.960 -0.003 0.000 0.137 200 G C -1.052 173.819 174.900 -0.049 0.000 1.180 200 G CA -0.048 45.024 45.100 -0.047 0.000 1.466 200 G HN 1.176 nan 8.290 nan 0.000 0.704 201 R N -0.166 120.308 120.500 -0.043 0.000 2.733 201 R HA 0.658 4.997 4.340 -0.003 0.000 0.272 201 R C -3.413 172.833 176.300 -0.089 0.000 1.029 201 R CA -1.420 54.640 56.100 -0.066 0.000 0.888 201 R CB 1.708 31.974 30.300 -0.056 0.000 1.251 201 R HN 0.363 nan 8.270 nan 0.000 0.464 202 P HA 0.171 nan 4.420 nan 0.000 0.278 202 P C -0.556 176.618 177.300 -0.210 0.000 1.258 202 P CA -0.604 62.383 63.100 -0.188 0.000 0.811 202 P CB 1.094 32.639 31.700 -0.258 0.000 1.063 203 S N 0.001 115.571 115.700 -0.216 0.000 2.617 203 S HA 0.224 4.692 4.470 -0.003 0.000 0.259 203 S C 0.310 174.738 174.600 -0.287 0.000 1.301 203 S CA -0.557 57.533 58.200 -0.183 0.000 0.984 203 S CB 0.109 63.241 63.200 -0.113 0.000 0.954 203 S HN 0.229 nan 8.310 nan 0.000 0.572 204 K N -0.157 120.129 120.400 -0.190 0.000 2.230 204 K HA 0.083 4.401 4.320 -0.003 0.000 0.253 204 K C -0.469 176.009 176.600 -0.203 0.000 1.008 204 K CA 0.052 56.224 56.287 -0.192 0.000 0.910 204 K CB 0.297 32.762 32.500 -0.058 0.000 0.994 204 K HN 0.631 nan 8.250 nan 0.000 0.495 205 W N 1.007 122.249 121.300 -0.096 0.000 2.150 205 W HA 0.000 4.658 4.660 -0.003 0.000 0.341 205 W C 1.213 177.673 176.519 -0.098 0.000 1.276 205 W CA -0.309 56.959 57.345 -0.129 0.000 1.238 205 W CB 0.359 29.697 29.460 -0.205 0.000 1.128 205 W HN 0.561 nan 8.180 nan 0.000 0.581 206 S N 2.423 118.232 115.700 0.182 0.000 2.606 206 S HA 0.392 4.860 4.470 -0.003 0.000 0.257 206 S C -2.092 172.561 174.600 0.088 0.000 1.327 206 S CA -1.184 57.069 58.200 0.089 0.000 0.984 206 S CB 0.218 63.435 63.200 0.027 0.000 0.941 206 S HN 0.213 nan 8.310 nan 0.000 0.576 207 P HA 0.352 nan 4.420 nan 0.000 0.277 207 P C -0.628 176.717 177.300 0.074 0.000 1.276 207 P CA -0.541 62.598 63.100 0.066 0.000 0.788 207 P CB 0.240 31.980 31.700 0.067 0.000 1.114 208 E N -0.856 119.403 120.200 0.097 0.000 2.242 208 E HA 0.443 4.791 4.350 -0.003 0.000 0.275 208 E C -0.943 175.751 176.600 0.157 0.000 1.002 208 E CA -0.854 55.634 56.400 0.147 0.000 0.841 208 E CB 1.422 31.239 29.700 0.195 0.000 1.109 208 E HN 0.070 nan 8.360 nan 0.000 0.394 209 V N 2.650 122.684 119.914 0.200 0.000 2.919 209 V HA 0.584 4.702 4.120 -0.003 0.000 0.316 209 V C -1.276 175.027 176.094 0.348 0.000 1.077 209 V CA -0.508 61.922 62.300 0.216 0.000 0.977 209 V CB 1.758 33.678 31.823 0.162 0.000 1.039 209 V HN 0.911 nan 8.190 nan 0.000 0.441 210 C N 6.510 126.020 119.300 0.350 0.000 2.686 210 C HA 0.993 5.451 4.460 -0.003 0.000 0.318 210 C C -1.466 173.783 174.990 0.431 0.000 1.160 210 C CA -0.584 58.639 59.018 0.342 0.000 1.396 210 C CB 0.489 28.327 27.740 0.164 0.000 1.924 210 C HN 1.293 nan 8.230 nan 0.000 0.471 211 W N 4.132 125.438 121.300 0.011 0.000 3.059 211 W HA 0.621 5.279 4.660 -0.003 0.000 0.329 211 W C -1.771 174.722 176.519 -0.043 0.000 1.246 211 W CA -0.587 56.748 57.345 -0.018 0.000 1.190 211 W CB 0.368 29.793 29.460 -0.058 0.000 1.423 211 W HN 0.535 nan 8.180 nan 0.000 0.571 212 D N 2.009 122.408 120.400 -0.003 0.000 2.175 212 D HA 0.332 4.970 4.640 -0.003 0.000 0.248 212 D C 0.431 176.650 176.300 -0.134 0.000 1.047 212 D CA -0.086 53.851 54.000 -0.106 0.000 0.883 212 D CB 2.037 42.864 40.800 0.045 0.000 1.180 212 D HN 0.491 nan 8.370 nan 0.000 0.438 213 S N 1.671 117.281 115.700 -0.149 0.000 2.625 213 S HA 0.163 4.631 4.470 -0.003 0.000 0.262 213 S C 0.032 174.818 174.600 0.311 0.000 1.223 213 S CA -0.833 57.349 58.200 -0.030 0.000 0.993 213 S CB 0.179 63.411 63.200 0.053 0.000 1.051 213 S HN 0.269 nan 8.310 nan 0.000 0.562 214 Q N 1.490 121.551 119.800 0.434 0.000 2.308 214 Q HA 0.241 4.579 4.340 -0.003 0.000 0.313 214 Q C -2.488 173.625 176.000 0.188 0.000 1.075 214 Q CA -0.628 55.359 55.803 0.306 0.000 0.995 214 Q CB -1.190 27.681 28.738 0.221 0.000 1.107 214 Q HN 0.383 nan 8.270 nan 0.000 0.380 215 P HA 0.157 nan 4.420 nan 0.000 0.268 215 P C -0.073 177.282 177.300 0.091 0.000 1.205 215 P CA 0.174 63.339 63.100 0.107 0.000 0.771 215 P CB 1.096 32.852 31.700 0.094 0.000 0.858 216 G N 1.144 109.989 108.800 0.075 0.000 3.253 216 G HA2 0.258 4.216 3.960 -0.003 0.000 0.175 216 G HA3 0.258 4.216 3.960 -0.003 0.000 0.175 216 G C -1.238 173.694 174.900 0.053 0.000 1.098 216 G CA -0.103 45.035 45.100 0.063 0.000 0.790 216 G HN 0.411 nan 8.290 nan 0.000 0.648 217 D N 0.029 120.459 120.400 0.049 0.000 2.317 217 D HA 0.287 4.926 4.640 -0.003 0.000 0.234 217 D C 0.672 177.003 176.300 0.052 0.000 1.112 217 D CA -0.223 53.806 54.000 0.047 0.000 0.840 217 D CB 1.966 42.793 40.800 0.045 0.000 1.078 217 D HN 0.418 nan 8.370 nan 0.000 0.486 218 E N 2.084 122.315 120.200 0.051 0.000 2.347 218 E HA -0.079 4.269 4.350 -0.003 0.000 0.196 218 E C 1.551 178.190 176.600 0.065 0.000 1.008 218 E CA 0.334 56.768 56.400 0.056 0.000 0.852 218 E CB 0.336 30.061 29.700 0.042 0.000 0.783 218 E HN 0.581 nan 8.360 nan 0.000 0.505 219 A N 0.771 123.632 122.820 0.068 0.000 1.929 219 A HA -0.088 4.230 4.320 -0.003 0.000 0.216 219 A C 1.025 178.670 177.584 0.101 0.000 1.176 219 A CA 0.432 52.524 52.037 0.093 0.000 0.628 219 A CB -0.033 19.027 19.000 0.100 0.000 0.816 219 A HN 0.121 nan 8.150 nan 0.000 0.444 220 Q N 1.211 121.052 119.800 0.068 0.000 2.308 220 Q HA 0.065 4.403 4.340 -0.003 0.000 0.313 220 Q C -2.184 173.807 176.000 -0.016 0.000 1.075 220 Q CA -0.769 55.046 55.803 0.021 0.000 0.995 220 Q CB -0.317 28.430 28.738 0.015 0.000 1.107 220 Q HN 0.432 nan 8.270 nan 0.000 0.380 221 P HA -0.094 nan 4.420 nan 0.000 0.269 221 P C -0.689 176.596 177.300 -0.024 0.000 1.211 221 P CA 0.392 63.427 63.100 -0.108 0.000 0.781 221 P CB 0.570 32.065 31.700 -0.340 0.000 0.877 222 Q N -0.465 119.364 119.800 0.049 0.000 2.626 222 Q HA 0.356 4.694 4.340 -0.003 0.000 0.300 222 Q C -0.411 175.619 176.000 0.050 0.000 0.988 222 Q CA -1.135 54.683 55.803 0.025 0.000 0.761 222 Q CB 0.961 29.698 28.738 -0.003 0.000 1.494 222 Q HN 0.464 nan 8.270 nan 0.000 0.439 223 N N -0.104 118.609 118.700 0.021 0.000 2.727 223 N HA -0.175 4.563 4.740 -0.003 0.000 0.249 223 N C -1.050 174.503 175.510 0.072 0.000 1.048 223 N CA -0.171 52.894 53.050 0.025 0.000 0.714 223 N CB -0.353 38.123 38.487 -0.019 0.000 0.959 223 N HN 0.647 nan 8.380 nan 0.000 0.544 224 L N 1.242 122.505 121.223 0.068 0.000 2.534 224 L HA 0.105 4.443 4.340 -0.003 0.000 0.271 224 L C 0.194 177.072 176.870 0.013 0.000 1.178 224 L CA 0.926 55.807 54.840 0.069 0.000 0.907 224 L CB 0.349 42.384 42.059 -0.039 0.000 1.164 224 L HN 0.255 nan 8.230 nan 0.000 0.482 225 E N 3.623 123.839 120.200 0.026 0.000 2.317 225 E HA 0.473 4.821 4.350 -0.003 0.000 0.270 225 E C -1.566 174.948 176.600 -0.144 0.000 0.885 225 E CA -0.714 55.637 56.400 -0.082 0.000 0.760 225 E CB 2.416 32.146 29.700 0.050 0.000 1.227 225 E HN 0.528 nan 8.360 nan 0.000 0.434 226 c N 2.078 120.404 118.600 -0.455 0.000 2.686 226 c HA 0.612 5.180 4.570 -0.003 0.000 0.318 226 c C -1.420 172.263 174.090 -0.679 0.000 1.160 226 c CA -0.860 55.269 56.329 -0.333 0.000 1.396 226 c CB 0.184 42.563 42.510 -0.218 0.000 1.924 226 c HN 0.610 nan 8.230 nan 0.000 0.471 227 F N 2.191 122.179 119.950 0.064 0.000 2.574 227 F HA 0.543 5.068 4.527 -0.003 0.000 0.313 227 F C -0.427 175.445 175.800 0.120 0.000 1.130 227 F CA -0.654 57.395 58.000 0.082 0.000 0.936 227 F CB 1.219 40.251 39.000 0.054 0.000 1.219 227 F HN 0.517 nan 8.300 nan 0.000 0.445 228 F N 3.738 123.773 119.950 0.143 0.000 2.404 228 F HA 0.286 4.811 4.527 -0.003 0.000 0.345 228 F C 1.182 177.020 175.800 0.064 0.000 1.110 228 F CA -1.553 56.474 58.000 0.046 0.000 1.130 228 F CB 0.901 39.902 39.000 0.001 0.000 1.129 228 F HN 0.588 nan 8.300 nan 0.000 0.500 229 D N 2.386 122.519 120.400 -0.446 0.000 2.378 229 D HA 0.076 4.714 4.640 -0.003 0.000 0.227 229 D C 1.628 177.570 176.300 -0.597 0.000 1.012 229 D CA 0.827 54.586 54.000 -0.401 0.000 0.905 229 D CB -0.457 40.174 40.800 -0.282 0.000 0.895 229 D HN 0.920 nan 8.370 nan 0.000 0.532 230 G N -1.038 107.016 108.800 -1.243 0.000 2.159 230 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.256 230 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.256 230 G C 0.721 175.274 174.900 -0.578 0.000 0.977 230 G CA 0.581 45.185 45.100 -0.827 0.000 0.652 230 G HN 0.872 nan 8.290 nan 0.000 0.531 231 A N -1.076 121.335 122.820 -0.681 0.000 1.857 231 A HA 0.916 5.234 4.320 -0.003 0.000 0.192 231 A C 1.705 179.311 177.584 0.036 0.000 2.203 231 A CA 1.506 53.428 52.037 -0.192 0.000 1.377 231 A CB -0.417 18.498 19.000 -0.142 0.000 0.976 231 A HN 1.747 nan 8.150 nan 0.000 0.594 232 A N -0.882 121.955 122.820 0.028 0.000 2.628 232 A HA 0.587 4.905 4.320 -0.003 0.000 0.267 232 A C -0.428 177.260 177.584 0.174 0.000 1.159 232 A CA 0.229 52.366 52.037 0.167 0.000 0.972 232 A CB 0.521 19.571 19.000 0.083 0.000 1.211 232 A HN 0.585 nan 8.150 nan 0.000 0.576 233 V N 1.102 121.099 119.914 0.139 0.000 2.531 233 V HA 0.396 4.514 4.120 -0.003 0.000 0.301 233 V C -0.651 175.572 176.094 0.216 0.000 1.034 233 V CA -0.474 61.889 62.300 0.105 0.000 0.865 233 V CB 1.956 33.791 31.823 0.020 0.000 0.995 233 V HN 0.389 nan 8.190 nan 0.000 0.424 234 L N 3.910 125.197 121.223 0.107 0.000 2.276 234 L HA 0.519 4.857 4.340 -0.003 0.000 0.286 234 L C -0.039 176.840 176.870 0.015 0.000 1.024 234 L CA 0.052 54.929 54.840 0.062 0.000 0.826 234 L CB 1.630 43.562 42.059 -0.212 0.000 1.211 234 L HN 0.682 nan 8.230 nan 0.000 0.422 235 S N 3.313 119.068 115.700 0.093 0.000 2.438 235 S HA 0.383 4.851 4.470 -0.003 0.000 0.293 235 S C -0.448 174.232 174.600 0.133 0.000 1.141 235 S CA -0.484 57.787 58.200 0.120 0.000 1.080 235 S CB 0.794 64.091 63.200 0.161 0.000 0.978 235 S HN 0.597 nan 8.310 nan 0.000 0.479 236 c N 3.390 122.074 118.600 0.140 0.000 2.417 236 c HA 0.871 5.439 4.570 -0.003 0.000 0.324 236 c C 0.554 174.807 174.090 0.272 0.000 1.240 236 c CA -0.792 55.630 56.329 0.155 0.000 1.632 236 c CB 0.733 43.306 42.510 0.105 0.000 2.241 236 c HN 0.956 nan 8.230 nan 0.000 0.499 237 S N 1.549 117.392 115.700 0.239 0.000 2.632 237 S HA 0.944 5.413 4.470 -0.003 0.000 0.289 237 S C -1.244 173.561 174.600 0.342 0.000 1.115 237 S CA -0.668 57.624 58.200 0.154 0.000 0.889 237 S CB 1.597 64.646 63.200 -0.251 0.000 1.116 237 S HN 1.165 nan 8.310 nan 0.000 0.486 238 W N -0.142 121.084 121.300 -0.124 0.000 2.989 238 W HA 0.790 5.450 4.660 -0.001 0.000 0.344 238 W C -1.857 174.640 176.519 -0.036 0.000 1.233 238 W CA -0.869 56.425 57.345 -0.086 0.000 1.187 238 W CB 0.281 29.686 29.460 -0.093 0.000 1.443 238 W HN 0.709 nan 8.180 nan 0.000 0.573 239 E N 1.231 121.451 120.200 0.034 0.000 2.263 239 E HA 0.658 5.006 4.350 -0.003 0.000 0.264 239 E C -1.035 175.644 176.600 0.133 0.000 0.923 239 E CA -1.466 54.922 56.400 -0.020 0.000 0.802 239 E CB 2.871 32.526 29.700 -0.075 0.000 1.228 239 E HN 0.669 nan 8.360 nan 0.000 0.417 240 V N -0.904 119.120 119.914 0.183 0.000 3.012 240 V HA 0.538 4.656 4.120 -0.003 0.000 0.307 240 V C -0.949 175.275 176.094 0.217 0.000 1.166 240 V CA -1.232 61.195 62.300 0.212 0.000 0.974 240 V CB 1.987 33.941 31.823 0.219 0.000 1.040 240 V HN 0.536 nan 8.190 nan 0.000 0.428 241 R N 2.644 123.224 120.500 0.134 0.000 2.538 241 R HA 0.152 4.490 4.340 -0.003 0.000 0.282 241 R C 1.230 177.538 176.300 0.012 0.000 1.009 241 R CA 0.403 56.471 56.100 -0.054 0.000 1.063 241 R CB 0.187 30.450 30.300 -0.062 0.000 0.945 241 R HN 0.897 nan 8.270 nan 0.000 0.414 242 K N 2.443 122.818 120.400 -0.043 0.000 2.097 242 K HA -0.279 4.039 4.320 -0.003 0.000 0.214 242 K C 1.440 178.047 176.600 0.011 0.000 1.052 242 K CA 2.413 58.694 56.287 -0.009 0.000 0.932 242 K CB 0.105 32.578 32.500 -0.045 0.000 0.716 242 K HN 0.498 nan 8.250 nan 0.000 0.455 243 E N -0.352 119.843 120.200 -0.009 0.000 2.152 243 E HA -0.106 4.242 4.350 -0.003 0.000 0.192 243 E C 1.842 178.462 176.600 0.034 0.000 0.983 243 E CA 0.883 57.286 56.400 0.005 0.000 0.818 243 E CB 0.119 29.813 29.700 -0.011 0.000 0.758 243 E HN 0.062 nan 8.360 nan 0.000 0.467 244 V N 0.641 120.595 119.914 0.066 0.000 2.599 244 V HA -0.022 4.096 4.120 -0.003 0.000 0.245 244 V C 2.110 178.288 176.094 0.139 0.000 1.046 244 V CA 1.295 63.661 62.300 0.111 0.000 1.065 244 V CB -0.463 31.465 31.823 0.176 0.000 0.703 244 V HN 0.315 nan 8.190 nan 0.000 0.464 245 A N 0.912 123.837 122.820 0.175 0.000 2.178 245 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 245 A C 2.384 180.018 177.584 0.082 0.000 1.157 245 A CA 1.878 54.024 52.037 0.182 0.000 0.689 245 A CB -0.465 18.682 19.000 0.246 0.000 0.787 245 A HN 0.679 nan 8.150 nan 0.000 0.465 246 S N -2.127 113.605 115.700 0.052 0.000 2.503 246 S HA 0.090 4.558 4.470 -0.003 0.000 0.217 246 S C 1.581 176.183 174.600 0.003 0.000 0.999 246 S CA 0.954 59.169 58.200 0.025 0.000 0.914 246 S CB 0.026 63.237 63.200 0.018 0.000 0.782 246 S HN 0.315 nan 8.310 nan 0.000 0.520 247 S N 0.392 116.090 115.700 -0.004 0.000 2.497 247 S HA 0.388 4.856 4.470 -0.003 0.000 0.218 247 S C 0.086 174.641 174.600 -0.075 0.000 1.023 247 S CA -0.194 57.990 58.200 -0.027 0.000 0.913 247 S CB 0.548 63.739 63.200 -0.015 0.000 0.800 247 S HN 0.366 nan 8.310 nan 0.000 0.505 248 V N 2.286 122.125 119.914 -0.125 0.000 2.531 248 V HA 0.421 4.539 4.120 -0.003 0.000 0.301 248 V C -0.594 175.265 176.094 -0.391 0.000 1.034 248 V CA -0.834 61.280 62.300 -0.310 0.000 0.865 248 V CB 1.775 33.283 31.823 -0.524 0.000 0.995 248 V HN 0.110 nan 8.190 nan 0.000 0.424 249 S N 5.260 120.774 115.700 -0.310 0.000 2.416 249 S HA 0.602 5.070 4.470 -0.003 0.000 0.287 249 S C -0.473 173.959 174.600 -0.279 0.000 1.139 249 S CA -0.286 57.796 58.200 -0.196 0.000 1.058 249 S CB -0.118 63.048 63.200 -0.056 0.000 0.967 249 S HN 0.425 nan 8.310 nan 0.000 0.495 250 F N 1.919 121.920 119.950 0.085 0.000 2.375 250 F HA 0.618 5.142 4.527 -0.004 0.000 0.333 250 F C 1.174 177.052 175.800 0.132 0.000 1.104 250 F CA -0.417 57.648 58.000 0.109 0.000 1.149 250 F CB 0.828 39.898 39.000 0.118 0.000 1.190 250 F HN 0.607 nan 8.300 nan 0.000 0.533 251 G N 1.443 110.471 108.800 0.380 0.000 2.568 251 G HA2 0.589 4.547 3.960 -0.003 0.000 0.313 251 G HA3 0.589 4.547 3.960 -0.003 0.000 0.313 251 G C -2.070 172.811 174.900 -0.032 0.000 1.227 251 G CA -0.792 44.383 45.100 0.125 0.000 0.979 251 G HN 0.537 nan 8.290 nan 0.000 0.486 252 L N 0.502 121.550 121.223 -0.291 0.000 2.264 252 L HA 0.702 5.040 4.340 -0.003 0.000 0.289 252 L C -1.322 175.299 176.870 -0.416 0.000 1.044 252 L CA -0.577 54.062 54.840 -0.334 0.000 0.807 252 L CB 0.305 42.195 42.059 -0.281 0.000 1.192 252 L HN 0.295 nan 8.230 nan 0.000 0.425 253 F N 5.081 125.002 119.950 -0.048 0.000 2.522 253 F HA 0.630 5.155 4.527 -0.003 0.000 0.324 253 F C -0.508 175.324 175.800 0.054 0.000 1.077 253 F CA -0.566 57.415 58.000 -0.030 0.000 0.944 253 F CB 1.497 40.447 39.000 -0.082 0.000 1.175 253 F HN 0.436 nan 8.300 nan 0.000 0.468 254 Y N -0.176 120.205 120.300 0.135 0.000 2.534 254 Y HA 0.799 5.347 4.550 -0.003 0.000 0.345 254 Y C -1.446 174.512 175.900 0.096 0.000 1.031 254 Y CA -1.926 56.246 58.100 0.120 0.000 1.022 254 Y CB 1.754 40.312 38.460 0.163 0.000 1.292 254 Y HN 0.618 nan 8.280 nan 0.000 0.459 255 K N 1.033 121.520 120.400 0.146 0.000 2.546 255 K HA 0.672 4.990 4.320 -0.003 0.000 0.264 255 K C -3.563 172.911 176.600 -0.209 0.000 0.937 255 K CA -2.109 54.148 56.287 -0.050 0.000 0.833 255 K CB 2.543 34.977 32.500 -0.110 0.000 1.378 255 K HN 0.309 nan 8.250 nan 0.000 0.432 256 P HA -0.015 nan 4.420 nan 0.000 0.269 256 P C -0.549 176.560 177.300 -0.319 0.000 1.209 256 P CA -0.258 62.458 63.100 -0.641 0.000 0.776 256 P CB 0.736 31.963 31.700 -0.788 0.000 0.876 257 S N 3.050 118.614 115.700 -0.227 0.000 2.576 257 S HA 0.301 4.769 4.470 -0.003 0.000 0.276 257 S C -2.044 172.498 174.600 -0.097 0.000 1.339 257 S CA -1.107 57.022 58.200 -0.119 0.000 1.039 257 S CB -0.886 62.272 63.200 -0.070 0.000 0.902 257 S HN 0.335 nan 8.310 nan 0.000 0.516 258 P HA 0.221 nan 4.420 nan 0.000 0.262 258 P C 0.127 177.414 177.300 -0.022 0.000 1.182 258 P CA 0.366 63.437 63.100 -0.048 0.000 0.761 258 P CB -0.388 31.289 31.700 -0.039 0.000 0.795 268 E N -0.093 120.027 120.200 -0.134 0.000 7.514 268 E HA -0.014 4.334 4.350 -0.003 0.000 0.281 268 E C -1.104 175.401 176.600 -0.158 0.000 0.789 268 E CA 0.830 57.147 56.400 -0.139 0.000 1.498 268 E CB -0.794 28.854 29.700 -0.087 0.000 0.911 268 E HN 0.621 nan 8.360 nan 0.000 0.262 269 E N 2.428 122.446 120.200 -0.303 0.000 2.393 269 E HA 0.575 4.923 4.350 -0.003 0.000 0.273 269 E C -1.465 174.931 176.600 -0.340 0.000 0.918 269 E CA -0.690 55.456 56.400 -0.424 0.000 0.773 269 E CB 1.576 30.718 29.700 -0.929 0.000 1.275 269 E HN 0.400 nan 8.360 nan 0.000 0.451 270 E N 1.397 121.449 120.200 -0.246 0.000 2.158 270 E HA 0.337 4.685 4.350 -0.003 0.000 0.271 270 E C -1.113 175.410 176.600 -0.128 0.000 0.911 270 E CA -0.689 55.474 56.400 -0.396 0.000 0.767 270 E CB 1.145 30.543 29.700 -0.503 0.000 1.120 270 E HN 0.535 nan 8.360 nan 0.000 0.405 271 c N 3.539 122.113 118.600 -0.044 0.000 2.536 271 c HA 0.625 5.193 4.570 -0.003 0.000 0.396 271 c C -0.088 174.014 174.090 0.021 0.000 1.279 271 c CA 0.105 56.503 56.329 0.114 0.000 2.148 271 c CB 0.108 42.699 42.510 0.136 0.000 2.584 271 c HN 0.631 nan 8.230 nan 0.000 0.579 272 S N 4.971 120.702 115.700 0.052 0.000 2.535 272 S HA 0.747 5.215 4.470 -0.003 0.000 0.272 272 S C -2.915 171.716 174.600 0.052 0.000 1.149 272 S CA -0.608 57.617 58.200 0.041 0.000 0.888 272 S CB 1.656 64.868 63.200 0.019 0.000 1.110 272 S HN 0.835 nan 8.310 nan 0.000 0.463 273 P HA 0.530 nan 4.420 nan 0.000 0.282 273 P C -1.252 176.103 177.300 0.092 0.000 1.259 273 P CA -0.625 62.511 63.100 0.060 0.000 0.826 273 P CB 0.827 32.554 31.700 0.044 0.000 1.064 274 V N 2.639 122.624 119.914 0.117 0.000 2.407 274 V HA 0.248 4.366 4.120 -0.003 0.000 0.278 274 V C 0.538 176.703 176.094 0.118 0.000 1.037 274 V CA -0.523 61.877 62.300 0.167 0.000 0.900 274 V CB 0.770 32.740 31.823 0.246 0.000 0.983 274 V HN 0.393 nan 8.190 nan 0.000 0.459 275 L N 5.623 126.906 121.223 0.100 0.000 2.360 275 L HA 0.658 4.996 4.340 -0.003 0.000 0.271 275 L C 0.161 177.039 176.870 0.014 0.000 1.057 275 L CA -0.613 54.257 54.840 0.050 0.000 0.803 275 L CB 1.431 43.504 42.059 0.023 0.000 1.207 275 L HN 0.571 nan 8.230 nan 0.000 0.445 276 R N 0.849 121.317 120.500 -0.054 0.000 2.807 276 R HA 0.618 4.956 4.340 -0.003 0.000 0.276 276 R C -1.279 174.940 176.300 -0.135 0.000 0.979 276 R CA -0.739 55.249 56.100 -0.188 0.000 0.928 276 R CB 2.494 32.660 30.300 -0.222 0.000 1.191 276 R HN 0.511 nan 8.270 nan 0.000 0.471 277 E N 0.111 120.201 120.200 -0.182 0.000 2.352 277 E HA 0.321 4.669 4.350 -0.003 0.000 0.280 277 E C -0.874 175.646 176.600 -0.133 0.000 0.930 277 E CA -0.742 55.593 56.400 -0.108 0.000 0.765 277 E CB 1.857 31.539 29.700 -0.030 0.000 1.219 277 E HN 0.778 nan 8.360 nan 0.000 0.434 278 G N 1.955 110.700 108.800 -0.093 0.000 2.432 278 G HA2 0.340 4.298 3.960 -0.003 0.000 0.239 278 G HA3 0.340 4.298 3.960 -0.003 0.000 0.239 278 G C -0.801 174.058 174.900 -0.069 0.000 1.291 278 G CA -0.119 44.934 45.100 -0.078 0.000 0.863 278 G HN 0.209 nan 8.290 nan 0.000 0.560 279 L N 2.968 124.159 121.223 -0.052 0.000 2.454 279 L HA 0.614 4.952 4.340 -0.003 0.000 0.258 279 L C 0.748 177.612 176.870 -0.010 0.000 1.025 279 L CA 0.782 55.594 54.840 -0.046 0.000 0.901 279 L CB 0.402 42.420 42.059 -0.068 0.000 1.210 279 L HN 1.479 nan 8.230 nan 0.000 0.457 280 G N 3.333 112.113 108.800 -0.033 0.000 2.682 280 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.256 280 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.256 280 G C 0.484 175.372 174.900 -0.020 0.000 1.333 280 G CA 0.104 45.189 45.100 -0.026 0.000 0.904 280 G HN 1.276 nan 8.290 nan 0.000 0.569 281 S N -0.737 114.947 115.700 -0.027 0.000 2.605 281 S HA 0.428 4.896 4.470 -0.003 0.000 0.217 281 S C 1.526 176.083 174.600 -0.070 0.000 0.958 281 S CA 0.958 59.132 58.200 -0.043 0.000 0.919 281 S CB 0.229 63.405 63.200 -0.041 0.000 0.780 281 S HN 0.724 nan 8.310 nan 0.000 0.507 282 L N -0.344 120.819 121.223 -0.100 0.000 3.076 282 L HA 0.408 4.746 4.340 -0.003 0.000 0.271 282 L C 0.279 176.915 176.870 -0.390 0.000 1.152 282 L CA -0.050 54.639 54.840 -0.252 0.000 0.996 282 L CB 0.215 42.070 42.059 -0.340 0.000 1.453 282 L HN 0.293 nan 8.230 nan 0.000 0.571 283 H N -0.198 118.840 119.070 -0.054 0.000 2.621 283 H HA 0.546 5.099 4.556 -0.004 0.000 0.360 283 H C -0.835 174.443 175.328 -0.085 0.000 1.163 283 H CA -0.428 55.587 56.048 -0.056 0.000 1.194 283 H CB 2.187 31.905 29.762 -0.073 0.000 1.649 283 H HN -0.192 nan 8.280 nan 0.000 0.532 284 T N 3.069 117.644 114.554 0.035 0.000 2.807 284 T HA 0.298 4.646 4.350 -0.003 0.000 0.279 284 T C 0.467 175.020 174.700 -0.245 0.000 0.993 284 T CA -0.975 61.039 62.100 -0.144 0.000 0.970 284 T CB 1.289 70.025 68.868 -0.221 0.000 0.950 284 T HN 0.201 nan 8.240 nan 0.000 0.441 285 R N 2.791 123.094 120.500 -0.328 0.000 2.340 285 R HA 0.315 4.653 4.340 -0.003 0.000 0.300 285 R C -0.056 175.804 176.300 -0.735 0.000 1.069 285 R CA -0.312 55.521 56.100 -0.445 0.000 0.984 285 R CB 0.429 30.533 30.300 -0.326 0.000 1.003 285 R HN 0.695 nan 8.270 nan 0.000 0.459 286 H N 2.151 120.697 119.070 -0.874 0.000 2.492 286 H HA 0.357 4.912 4.556 -0.002 0.000 0.345 286 H C -0.371 174.379 175.328 -0.963 0.000 1.136 286 H CA -0.603 54.893 56.048 -0.920 0.000 1.202 286 H CB 1.839 30.654 29.762 -1.578 0.000 1.524 286 H HN 0.525 nan 8.280 nan 0.000 0.506 287 H N -0.079 118.859 119.070 -0.220 0.000 2.622 287 H HA 0.406 4.960 4.556 -0.004 0.000 0.363 287 H C -0.738 174.664 175.328 0.124 0.000 1.151 287 H CA -0.373 55.670 56.048 -0.008 0.000 1.184 287 H CB 1.869 31.626 29.762 -0.008 0.000 1.643 287 H HN 0.493 nan 8.280 nan 0.000 0.531 288 c N 1.836 120.637 118.600 0.334 0.000 2.898 288 c HA 0.421 4.989 4.570 -0.003 0.000 0.304 288 c C -1.364 172.813 174.090 0.146 0.000 1.237 288 c CA -0.502 55.971 56.329 0.240 0.000 1.529 288 c CB 1.610 44.282 42.510 0.270 0.000 2.021 288 c HN 0.746 nan 8.230 nan 0.000 0.474 289 Q N 3.843 123.691 119.800 0.080 0.000 2.357 289 Q HA 0.479 4.817 4.340 -0.003 0.000 0.266 289 Q C -0.902 175.075 176.000 -0.038 0.000 1.021 289 Q CA -0.092 55.728 55.803 0.028 0.000 0.784 289 Q CB 1.798 30.551 28.738 0.026 0.000 1.243 289 Q HN 0.669 nan 8.270 nan 0.000 0.465 290 I N 5.009 125.497 120.570 -0.136 0.000 2.395 290 I HA 0.220 4.388 4.170 -0.003 0.000 0.289 290 I C -2.019 173.941 176.117 -0.261 0.000 1.023 290 I CA -2.017 59.077 61.300 -0.344 0.000 1.350 290 I CB 1.205 38.807 38.000 -0.662 0.000 1.409 290 I HN 0.196 nan 8.210 nan 0.000 0.507 291 P HA 0.104 nan 4.420 nan 0.000 0.287 291 P C -0.651 176.603 177.300 -0.077 0.000 1.294 291 P CA -0.243 62.816 63.100 -0.068 0.000 0.776 291 P CB 1.379 33.089 31.700 0.016 0.000 0.889 292 V N 3.669 123.565 119.914 -0.029 0.000 2.304 292 V HA 0.422 4.540 4.120 -0.003 0.000 0.278 292 V C -2.165 173.992 176.094 0.104 0.000 1.018 292 V CA -2.322 59.975 62.300 -0.004 0.000 0.814 292 V CB 1.472 33.151 31.823 -0.241 0.000 1.021 292 V HN 0.263 nan 8.190 nan 0.000 0.440 293 P HA 0.203 nan 4.420 nan 0.000 0.245 293 P C -0.205 177.161 177.300 0.110 0.000 1.206 293 P CA 0.847 64.016 63.100 0.115 0.000 0.781 293 P CB 0.076 31.842 31.700 0.111 0.000 0.994 294 D N -2.388 118.084 120.400 0.120 0.000 3.250 294 D HA 0.050 4.688 4.640 -0.003 0.000 0.252 294 D C -2.238 174.105 176.300 0.072 0.000 1.342 294 D CA -1.517 52.533 54.000 0.083 0.000 0.807 294 D CB -0.065 40.761 40.800 0.044 0.000 1.449 294 D HN 0.008 nan 8.370 nan 0.000 0.610 295 P HA -0.113 nan 4.420 nan 0.000 0.222 295 P C 1.342 178.653 177.300 0.019 0.000 1.147 295 P CA 1.045 64.140 63.100 -0.008 0.000 0.790 295 P CB 0.334 32.034 31.700 0.000 0.000 0.780 296 A N -0.385 122.451 122.820 0.028 0.000 1.968 296 A HA -0.060 4.258 4.320 -0.003 0.000 0.217 296 A C 2.239 179.807 177.584 -0.026 0.000 1.169 296 A CA 1.918 53.961 52.037 0.011 0.000 0.638 296 A CB -1.374 17.633 19.000 0.012 0.000 0.812 296 A HN 0.183 nan 8.150 nan 0.000 0.446 297 T N -1.032 113.478 114.554 -0.073 0.000 2.925 297 T HA 0.091 4.439 4.350 -0.003 0.000 0.245 297 T C 0.365 174.948 174.700 -0.195 0.000 1.025 297 T CA 0.580 62.569 62.100 -0.184 0.000 1.149 297 T CB -0.162 68.517 68.868 -0.316 0.000 0.866 297 T HN 0.490 nan 8.240 nan 0.000 0.437 298 H N 0.714 119.780 119.070 -0.007 0.000 2.643 298 H HA 0.508 5.062 4.556 -0.003 0.000 0.259 298 H C 0.650 175.985 175.328 0.011 0.000 1.298 298 H CA -0.566 55.452 56.048 -0.050 0.000 1.301 298 H CB 0.437 30.137 29.762 -0.103 0.000 1.422 298 H HN 0.345 nan 8.280 nan 0.000 0.521 299 G N 1.564 110.423 108.800 0.098 0.000 3.575 299 G HA2 0.044 4.002 3.960 -0.003 0.000 0.273 299 G HA3 0.044 4.002 3.960 -0.003 0.000 0.273 299 G C 0.235 175.184 174.900 0.082 0.000 1.053 299 G CA -0.126 45.018 45.100 0.073 0.000 0.803 299 G HN 0.443 nan 8.290 nan 0.000 0.528 300 Q N 0.201 120.047 119.800 0.076 0.000 2.274 300 Q HA 0.536 4.874 4.340 -0.003 0.000 0.268 300 Q C -1.868 174.135 176.000 0.006 0.000 1.015 300 Q CA -0.785 55.060 55.803 0.070 0.000 0.775 300 Q CB 1.841 30.588 28.738 0.015 0.000 1.256 300 Q HN 0.171 nan 8.270 nan 0.000 0.442 301 Y N 2.624 122.894 120.300 -0.049 0.000 2.393 301 Y HA 0.453 5.002 4.550 -0.003 0.000 0.341 301 Y C -0.254 175.634 175.900 -0.020 0.000 0.988 301 Y CA -1.062 57.021 58.100 -0.029 0.000 1.078 301 Y CB 1.700 40.132 38.460 -0.047 0.000 1.203 301 Y HN 0.655 nan 8.280 nan 0.000 0.453 302 I N 5.176 125.796 120.570 0.084 0.000 2.307 302 I HA 0.602 4.770 4.170 -0.003 0.000 0.289 302 I C -1.250 174.932 176.117 0.108 0.000 1.021 302 I CA -0.571 60.766 61.300 0.063 0.000 1.224 302 I CB 0.640 38.642 38.000 0.003 0.000 1.376 302 I HN 0.316 nan 8.210 nan 0.000 0.470 303 V N 6.322 126.285 119.914 0.082 0.000 2.555 303 V HA 0.839 4.957 4.120 -0.003 0.000 0.302 303 V C -0.556 175.532 176.094 -0.011 0.000 1.038 303 V CA 0.114 62.460 62.300 0.076 0.000 0.887 303 V CB 1.720 33.580 31.823 0.061 0.000 0.991 303 V HN 0.882 nan 8.190 nan 0.000 0.434 304 S N 4.545 120.240 115.700 -0.009 0.000 2.526 304 S HA 0.756 5.224 4.470 -0.003 0.000 0.293 304 S C -0.701 173.813 174.600 -0.142 0.000 1.092 304 S CA -0.698 57.460 58.200 -0.070 0.000 0.980 304 S CB 1.780 64.967 63.200 -0.021 0.000 1.048 304 S HN 0.850 nan 8.310 nan 0.000 0.483 305 V N 3.532 123.261 119.914 -0.308 0.000 2.439 305 V HA 0.618 4.736 4.120 -0.003 0.000 0.282 305 V C -0.072 175.946 176.094 -0.125 0.000 1.039 305 V CA -0.313 61.739 62.300 -0.414 0.000 0.913 305 V CB 0.812 32.084 31.823 -0.918 0.000 0.983 305 V HN 0.994 nan 8.190 nan 0.000 0.460 306 Q N 4.140 124.032 119.800 0.153 0.000 2.578 306 Q HA 0.480 4.818 4.340 -0.003 0.000 0.284 306 Q C -3.180 173.057 176.000 0.395 0.000 0.960 306 Q CA -2.239 53.713 55.803 0.248 0.000 0.809 306 Q CB 1.912 30.653 28.738 0.004 0.000 1.462 306 Q HN 0.331 nan 8.270 nan 0.000 0.392 307 P HA -0.049 nan 4.420 nan 0.000 0.259 307 P C -0.718 176.622 177.300 0.065 0.000 1.163 307 P CA 0.553 63.659 63.100 0.009 0.000 0.760 307 P CB 0.382 32.043 31.700 -0.064 0.000 0.762 308 R N 2.573 123.141 120.500 0.113 0.000 2.577 308 R HA 0.268 4.606 4.340 -0.003 0.000 0.269 308 R C 0.827 177.180 176.300 0.088 0.000 1.084 308 R CA -0.756 55.469 56.100 0.209 0.000 1.163 308 R CB 0.607 31.015 30.300 0.180 0.000 1.100 308 R HN 0.385 nan 8.270 nan 0.000 0.547 309 R N 1.526 122.091 120.500 0.108 0.000 2.351 309 R HA 0.124 4.462 4.340 -0.003 0.000 0.321 309 R C -1.322 175.015 176.300 0.062 0.000 1.182 309 R CA 0.156 56.294 56.100 0.063 0.000 1.011 309 R CB 0.111 30.450 30.300 0.065 0.000 1.048 309 R HN 0.570 nan 8.270 nan 0.000 0.490 310 A N 5.257 128.098 122.820 0.036 0.000 2.323 310 A HA 0.348 4.666 4.320 -0.003 0.000 0.305 310 A C -0.806 176.792 177.584 0.023 0.000 1.275 310 A CA -0.705 51.345 52.037 0.022 0.000 0.804 310 A CB 0.748 19.751 19.000 0.004 0.000 1.152 310 A HN 0.733 nan 8.150 nan 0.000 0.487 311 E N 1.434 121.660 120.200 0.043 0.000 2.256 311 E HA 0.390 4.738 4.350 -0.003 0.000 0.267 311 E C -0.900 175.741 176.600 0.069 0.000 0.892 311 E CA -0.881 55.569 56.400 0.084 0.000 0.775 311 E CB 2.521 32.326 29.700 0.174 0.000 1.207 311 E HN 0.552 nan 8.360 nan 0.000 0.420 312 K N 1.900 122.349 120.400 0.082 0.000 2.234 312 K HA 0.206 4.524 4.320 -0.003 0.000 0.277 312 K C -1.033 175.683 176.600 0.193 0.000 1.038 312 K CA -0.611 55.714 56.287 0.063 0.000 0.888 312 K CB 0.470 32.987 32.500 0.029 0.000 1.091 312 K HN 0.428 nan 8.250 nan 0.000 0.467 313 H N 3.994 123.059 119.070 -0.010 0.000 2.620 313 H HA 0.300 4.854 4.556 -0.003 0.000 0.313 313 H C -0.429 174.890 175.328 -0.014 0.000 1.075 313 H CA -0.383 55.658 56.048 -0.011 0.000 1.397 313 H CB 0.395 30.150 29.762 -0.012 0.000 1.446 313 H HN 0.442 nan 8.280 nan 0.000 0.493 314 I N 3.038 123.658 120.570 0.084 0.000 2.476 314 I HA 0.147 4.315 4.170 -0.003 0.000 0.281 314 I C 0.122 176.248 176.117 0.014 0.000 1.040 314 I CA -0.661 60.663 61.300 0.040 0.000 1.094 314 I CB 1.291 39.305 38.000 0.023 0.000 1.219 314 I HN 0.258 nan 8.210 nan 0.000 0.450 315 K N 4.243 124.647 120.400 0.008 0.000 2.383 315 K HA 0.155 4.473 4.320 -0.003 0.000 0.286 315 K C 1.105 177.698 176.600 -0.011 0.000 1.051 315 K CA -0.008 56.273 56.287 -0.011 0.000 0.974 315 K CB 1.015 33.503 32.500 -0.020 0.000 0.968 315 K HN 0.771 nan 8.250 nan 0.000 0.475 316 S N 1.949 117.646 115.700 -0.006 0.000 2.356 316 S HA -0.203 4.265 4.470 -0.003 0.000 0.223 316 S C 1.899 176.514 174.600 0.025 0.000 1.032 316 S CA 1.524 59.730 58.200 0.009 0.000 1.005 316 S CB -0.479 62.730 63.200 0.016 0.000 0.867 316 S HN 0.772 nan 8.310 nan 0.000 0.449 317 S N 0.754 116.467 115.700 0.021 0.000 2.462 317 S HA 0.003 4.471 4.470 -0.003 0.000 0.243 317 S C 1.375 175.994 174.600 0.032 0.000 1.003 317 S CA 0.939 59.172 58.200 0.055 0.000 0.970 317 S CB -0.535 62.601 63.200 -0.107 0.000 0.762 317 S HN 0.342 nan 8.310 nan 0.000 0.510 318 V N 1.437 121.341 119.914 -0.017 0.000 3.319 318 V HA 0.380 4.498 4.120 -0.003 0.000 0.317 318 V C -0.371 175.713 176.094 -0.017 0.000 1.411 318 V CA -0.166 62.116 62.300 -0.029 0.000 1.112 318 V CB -0.607 31.177 31.823 -0.064 0.000 1.031 318 V HN 0.500 nan 8.190 nan 0.000 0.448 319 N N 0.356 119.054 118.700 -0.004 0.000 2.646 319 N HA 0.424 5.162 4.740 -0.003 0.000 0.303 319 N C -0.772 174.732 175.510 -0.010 0.000 1.921 319 N CA -0.161 52.881 53.050 -0.014 0.000 0.872 319 N CB 0.897 39.377 38.487 -0.011 0.000 1.327 319 N HN 0.250 nan 8.380 nan 0.000 0.492 320 I N 1.018 121.583 120.570 -0.009 0.000 2.315 320 I HA 0.157 4.325 4.170 -0.003 0.000 0.291 320 I C 0.089 176.178 176.117 -0.046 0.000 1.006 320 I CA -0.407 60.887 61.300 -0.011 0.000 1.265 320 I CB 1.292 39.299 38.000 0.012 0.000 1.387 320 I HN 0.183 nan 8.210 nan 0.000 0.475 321 Q N 7.842 127.617 119.800 -0.042 0.000 2.398 321 Q HA 0.434 4.772 4.340 -0.003 0.000 0.251 321 Q C -0.696 175.272 176.000 -0.054 0.000 0.999 321 Q CA -0.677 55.094 55.803 -0.053 0.000 0.874 321 Q CB 1.013 29.727 28.738 -0.040 0.000 1.215 321 Q HN 0.597 nan 8.270 nan 0.000 0.470 322 M N 1.741 121.296 119.600 -0.076 0.000 2.157 322 M HA 0.337 4.815 4.480 -0.003 0.000 0.304 322 M C 0.370 176.634 176.300 -0.060 0.000 1.171 322 M CA -0.201 55.050 55.300 -0.081 0.000 1.157 322 M CB 0.574 33.090 32.600 -0.141 0.000 1.403 322 M HN 0.660 nan 8.290 nan 0.000 0.473 323 A N 1.112 123.904 122.820 -0.046 0.000 2.366 323 A HA 0.530 4.848 4.320 -0.003 0.000 0.249 323 A C -2.407 175.167 177.584 -0.018 0.000 1.084 323 A CA -1.323 50.700 52.037 -0.022 0.000 0.794 323 A CB -0.772 18.224 19.000 -0.007 0.000 1.034 323 A HN 0.451 nan 8.150 nan 0.000 0.491 324 P HA 0.285 nan 4.420 nan 0.000 0.271 324 P C -2.490 174.849 177.300 0.064 0.000 1.218 324 P CA -0.844 62.268 63.100 0.019 0.000 0.780 324 P CB -0.229 31.494 31.700 0.038 0.000 0.901 325 P HA 0.170 nan 4.420 nan 0.000 0.272 325 P C 0.014 177.421 177.300 0.179 0.000 1.223 325 P CA 0.192 63.408 63.100 0.194 0.000 0.784 325 P CB 0.025 31.921 31.700 0.327 0.000 0.923 326 S N 2.321 118.130 115.700 0.181 0.000 2.565 326 S HA 0.484 4.952 4.470 -0.003 0.000 0.274 326 S C -0.325 174.398 174.600 0.205 0.000 1.309 326 S CA -0.330 57.963 58.200 0.155 0.000 1.043 326 S CB 0.066 63.334 63.200 0.114 0.000 0.939 326 S HN 0.503 nan 8.310 nan 0.000 0.504 327 L N 2.877 124.208 121.223 0.179 0.000 2.408 327 L HA 0.648 4.986 4.340 -0.003 0.000 0.268 327 L C -0.684 176.259 176.870 0.122 0.000 0.986 327 L CA -0.438 54.522 54.840 0.200 0.000 0.820 327 L CB 1.622 43.806 42.059 0.208 0.000 1.303 327 L HN 1.064 nan 8.230 nan 0.000 0.411 328 Q N 3.387 123.234 119.800 0.079 0.000 2.544 328 Q HA 0.792 5.130 4.340 -0.003 0.000 0.291 328 Q C -1.955 173.982 176.000 -0.105 0.000 1.068 328 Q CA -0.915 54.882 55.803 -0.010 0.000 0.785 328 Q CB 2.432 31.155 28.738 -0.025 0.000 1.481 328 Q HN 0.363 nan 8.270 nan 0.000 0.430 329 V N 1.287 121.069 119.914 -0.221 0.000 2.513 329 V HA 0.711 4.829 4.120 -0.003 0.000 0.299 329 V C -0.334 175.554 176.094 -0.342 0.000 1.035 329 V CA -0.272 61.766 62.300 -0.437 0.000 0.889 329 V CB 1.449 32.779 31.823 -0.821 0.000 0.988 329 V HN 0.974 nan 8.190 nan 0.000 0.440 330 T N 0.662 115.022 114.554 -0.325 0.000 2.876 330 T HA 0.910 5.258 4.350 -0.003 0.000 0.289 330 T C -0.461 174.113 174.700 -0.210 0.000 1.014 330 T CA -0.410 61.555 62.100 -0.225 0.000 0.986 330 T CB 1.859 70.630 68.868 -0.162 0.000 1.021 330 T HN 1.001 nan 8.240 nan 0.000 0.458 331 K N -0.544 119.767 120.400 -0.148 0.000 2.258 331 K HA 0.921 5.239 4.320 -0.003 0.000 0.236 331 K C -0.237 176.316 176.600 -0.079 0.000 1.008 331 K CA -0.324 55.903 56.287 -0.101 0.000 0.869 331 K CB 0.448 32.909 32.500 -0.065 0.000 1.171 331 K HN 1.765 nan 8.250 nan 0.000 0.447 332 D N -0.914 119.450 120.400 -0.060 0.000 2.130 332 D HA 0.548 5.186 4.640 -0.003 0.000 0.134 332 D C 0.745 177.021 176.300 -0.041 0.000 1.051 332 D CA 0.453 54.423 54.000 -0.050 0.000 1.052 332 D CB -0.496 40.268 40.800 -0.059 0.000 3.248 332 D HN 2.069 nan 8.370 nan 0.000 0.561 333 G N -0.130 108.652 108.800 -0.031 0.000 2.564 333 G HA2 0.228 4.186 3.960 -0.003 0.000 0.273 333 G HA3 0.228 4.186 3.960 -0.003 0.000 0.273 333 G C 0.862 175.749 174.900 -0.021 0.000 1.242 333 G CA 1.528 46.614 45.100 -0.023 0.000 0.951 333 G HN 1.984 nan 8.290 nan 0.000 0.564 334 D N -0.357 120.033 120.400 -0.016 0.000 2.363 334 D HA 0.591 5.229 4.640 -0.003 0.000 0.214 334 D C 0.916 177.207 176.300 -0.015 0.000 1.093 334 D CA 1.283 55.276 54.000 -0.011 0.000 0.837 334 D CB 0.306 41.104 40.800 -0.004 0.000 0.948 334 D HN 0.669 nan 8.370 nan 0.000 0.507 335 S N -0.753 114.931 115.700 -0.026 0.000 2.442 335 S HA 0.616 5.084 4.470 -0.003 0.000 0.297 335 S C -0.240 174.326 174.600 -0.056 0.000 1.131 335 S CA -0.473 57.707 58.200 -0.034 0.000 1.092 335 S CB 0.603 63.784 63.200 -0.031 0.000 0.998 335 S HN 0.626 nan 8.310 nan 0.000 0.478 336 Y N -0.035 120.225 120.300 -0.067 0.000 2.334 336 Y HA 0.785 5.333 4.550 -0.003 0.000 0.328 336 Y C 0.378 176.191 175.900 -0.145 0.000 1.130 336 Y CA -1.184 56.848 58.100 -0.114 0.000 1.163 336 Y CB 0.387 38.789 38.460 -0.096 0.000 1.207 336 Y HN 0.959 nan 8.280 nan 0.000 0.471 337 S N 1.833 117.424 115.700 -0.182 0.000 2.547 337 S HA 0.697 5.165 4.470 -0.003 0.000 0.281 337 S C -1.238 173.247 174.600 -0.192 0.000 1.118 337 S CA -0.740 57.363 58.200 -0.162 0.000 0.947 337 S CB 1.094 64.217 63.200 -0.128 0.000 1.053 337 S HN 0.739 nan 8.310 nan 0.000 0.482 338 L N 3.214 124.363 121.223 -0.123 0.000 2.305 338 L HA 0.578 4.916 4.340 -0.003 0.000 0.281 338 L C 0.427 177.299 176.870 0.003 0.000 1.085 338 L CA 0.064 54.886 54.840 -0.030 0.000 0.813 338 L CB 0.971 43.114 42.059 0.139 0.000 1.157 338 L HN 0.769 nan 8.230 nan 0.000 0.436 339 R N 3.138 123.633 120.500 -0.008 0.000 2.807 339 R HA 0.697 5.035 4.340 -0.003 0.000 0.276 339 R C -1.625 174.722 176.300 0.078 0.000 0.979 339 R CA -0.775 55.236 56.100 -0.150 0.000 0.928 339 R CB 2.328 32.513 30.300 -0.193 0.000 1.191 339 R HN 0.715 nan 8.270 nan 0.000 0.471 340 W N 0.282 121.565 121.300 -0.028 0.000 3.425 340 W HA 0.500 5.159 4.660 -0.003 0.000 0.318 340 W C -1.137 175.431 176.519 0.082 0.000 1.201 340 W CA -0.755 56.601 57.345 0.018 0.000 1.212 340 W CB 1.017 30.489 29.460 0.020 0.000 1.355 340 W HN 0.200 nan 8.180 nan 0.000 0.515 341 E N 1.759 122.124 120.200 0.275 0.000 2.277 341 E HA 0.560 4.908 4.350 -0.003 0.000 0.266 341 E C -0.661 176.116 176.600 0.295 0.000 0.901 341 E CA -0.740 55.786 56.400 0.211 0.000 0.782 341 E CB 2.455 32.196 29.700 0.068 0.000 1.228 341 E HN 0.500 nan 8.360 nan 0.000 0.424 342 T N -3.205 111.513 114.554 0.272 0.000 2.863 342 T HA 0.631 4.979 4.350 -0.003 0.000 0.285 342 T C 0.577 175.336 174.700 0.098 0.000 1.009 342 T CA -0.838 61.377 62.100 0.192 0.000 0.989 342 T CB 0.869 69.838 68.868 0.168 0.000 1.004 342 T HN 0.497 nan 8.240 nan 0.000 0.455 343 M N 1.349 120.981 119.600 0.053 0.000 2.286 343 M HA 0.555 5.033 4.480 -0.003 0.000 0.365 343 M C 0.825 177.135 176.300 0.018 0.000 1.443 343 M CA 0.133 55.448 55.300 0.025 0.000 0.951 343 M CB -2.266 30.340 32.600 0.011 0.000 1.961 343 M HN 1.464 nan 8.290 nan 0.000 0.468 344 K N 3.846 124.245 120.400 -0.001 0.000 2.491 344 K HA 0.440 4.758 4.320 -0.003 0.000 0.279 344 K C -0.175 176.404 176.600 -0.034 0.000 1.026 344 K CA 0.597 56.869 56.287 -0.025 0.000 1.070 344 K CB -0.342 32.112 32.500 -0.076 0.000 0.887 344 K HN 1.147 nan 8.250 nan 0.000 0.481 345 M N 3.962 123.553 119.600 -0.016 0.000 2.209 345 M HA 0.207 4.685 4.480 -0.003 0.000 0.355 345 M C 1.811 178.070 176.300 -0.070 0.000 1.171 345 M CA -0.565 54.724 55.300 -0.018 0.000 1.069 345 M CB 1.289 33.904 32.600 0.027 0.000 1.622 345 M HN 0.879 nan 8.290 nan 0.000 0.459 346 R N 3.698 124.149 120.500 -0.082 0.000 2.273 346 R HA -0.262 4.076 4.340 -0.003 0.000 0.229 346 R C -0.178 175.871 176.300 -0.418 0.000 1.104 346 R CA 2.194 58.180 56.100 -0.191 0.000 0.870 346 R CB -0.858 29.414 30.300 -0.046 0.000 0.894 346 R HN 0.764 nan 8.270 nan 0.000 0.421 347 Y N 0.415 120.734 120.300 0.032 0.000 2.750 347 Y HA 0.360 4.908 4.550 -0.003 0.000 0.247 347 Y C -0.309 175.617 175.900 0.043 0.000 1.098 347 Y CA -0.719 57.400 58.100 0.032 0.000 1.120 347 Y CB 0.619 39.093 38.460 0.022 0.000 1.210 347 Y HN 0.257 nan 8.280 nan 0.000 0.601 348 E N 1.040 121.322 120.200 0.137 0.000 2.415 348 E HA -0.019 4.329 4.350 -0.003 0.000 0.262 348 E C -0.429 176.250 176.600 0.131 0.000 1.038 348 E CA 0.147 56.612 56.400 0.108 0.000 0.921 348 E CB 0.336 30.057 29.700 0.035 0.000 0.950 348 E HN 0.205 nan 8.360 nan 0.000 0.438 349 H N 4.599 123.667 119.070 -0.003 0.000 2.787 349 H HA 0.390 4.944 4.556 -0.003 0.000 0.275 349 H C -1.056 174.189 175.328 -0.138 0.000 1.183 349 H CA -0.591 55.434 56.048 -0.038 0.000 1.290 349 H CB -0.514 29.250 29.762 0.005 0.000 1.438 349 H HN 0.387 nan 8.280 nan 0.000 0.487 350 I N 5.052 125.457 120.570 -0.274 0.000 2.560 350 I HA 0.076 4.244 4.170 -0.003 0.000 0.283 350 I C -0.635 175.150 176.117 -0.554 0.000 1.115 350 I CA -0.801 60.193 61.300 -0.511 0.000 1.066 350 I CB 1.459 39.117 38.000 -0.569 0.000 1.221 350 I HN 0.491 nan 8.210 nan 0.000 0.450 351 D N 5.567 125.722 120.400 -0.409 0.000 2.506 351 D HA 0.049 4.687 4.640 -0.003 0.000 0.234 351 D C -0.271 175.859 176.300 -0.282 0.000 1.143 351 D CA 0.678 54.510 54.000 -0.280 0.000 0.871 351 D CB 0.636 41.356 40.800 -0.134 0.000 1.190 351 D HN 0.350 nan 8.370 nan 0.000 0.459 352 H N 0.026 119.092 119.070 -0.006 0.000 2.529 352 H HA 0.318 4.872 4.556 -0.003 0.000 0.348 352 H C 0.125 175.383 175.328 -0.117 0.000 1.079 352 H CA -0.551 55.414 56.048 -0.137 0.000 1.198 352 H CB 1.711 31.339 29.762 -0.223 0.000 1.521 352 H HN 0.245 nan 8.280 nan 0.000 0.514 353 T N 1.859 116.373 114.554 -0.068 0.000 2.824 353 T HA 0.585 4.933 4.350 -0.003 0.000 0.280 353 T C -0.666 173.994 174.700 -0.066 0.000 0.995 353 T CA -0.511 61.608 62.100 0.031 0.000 1.009 353 T CB 0.174 69.106 68.868 0.106 0.000 0.955 353 T HN 0.205 nan 8.240 nan 0.000 0.452 354 F N 1.965 122.020 119.950 0.175 0.000 2.480 354 F HA 0.533 5.059 4.527 -0.003 0.000 0.329 354 F C 0.554 176.343 175.800 -0.018 0.000 1.091 354 F CA -1.039 56.983 58.000 0.037 0.000 0.972 354 F CB 1.892 40.792 39.000 -0.166 0.000 1.150 354 F HN 0.677 nan 8.300 nan 0.000 0.467 355 E N 3.382 123.563 120.200 -0.033 0.000 2.176 355 E HA 0.610 4.958 4.350 -0.003 0.000 0.267 355 E C -1.604 174.952 176.600 -0.073 0.000 0.893 355 E CA -0.661 55.676 56.400 -0.106 0.000 0.761 355 E CB 1.073 30.541 29.700 -0.385 0.000 1.133 355 E HN 0.521 nan 8.360 nan 0.000 0.409 356 I N 3.427 123.971 120.570 -0.044 0.000 2.404 356 I HA 0.294 4.462 4.170 -0.003 0.000 0.293 356 I C -0.210 175.975 176.117 0.114 0.000 0.992 356 I CA -0.372 60.903 61.300 -0.042 0.000 1.149 356 I CB 1.828 39.737 38.000 -0.152 0.000 1.315 356 I HN 0.482 nan 8.210 nan 0.000 0.446 357 Q N 4.882 124.761 119.800 0.131 0.000 2.375 357 Q HA 0.638 4.976 4.340 -0.003 0.000 0.271 357 Q C -1.718 174.620 176.000 0.563 0.000 1.074 357 Q CA -0.960 54.985 55.803 0.236 0.000 0.808 357 Q CB 3.021 31.755 28.738 -0.007 0.000 1.327 357 Q HN 0.619 nan 8.270 nan 0.000 0.441 358 Y N -1.457 119.067 120.300 0.375 0.000 2.524 358 Y HA 0.739 5.287 4.550 -0.003 0.000 0.347 358 Y C -1.176 174.828 175.900 0.173 0.000 1.005 358 Y CA -1.310 57.026 58.100 0.394 0.000 1.025 358 Y CB 1.400 40.099 38.460 0.399 0.000 1.275 358 Y HN 0.413 nan 8.280 nan 0.000 0.460 359 R N 1.280 121.808 120.500 0.046 0.000 2.599 359 R HA 0.693 5.031 4.340 -0.003 0.000 0.295 359 R C -0.430 175.745 176.300 -0.208 0.000 0.963 359 R CA -1.020 54.905 56.100 -0.291 0.000 0.883 359 R CB 1.634 31.496 30.300 -0.729 0.000 1.171 359 R HN 0.952 nan 8.270 nan 0.000 0.450 360 K N 1.142 121.344 120.400 -0.330 0.000 2.436 360 K HA -0.056 4.262 4.320 -0.003 0.000 0.275 360 K C 0.636 176.950 176.600 -0.477 0.000 0.999 360 K CA 0.317 56.205 56.287 -0.664 0.000 0.980 360 K CB 0.289 32.527 32.500 -0.436 0.000 0.919 360 K HN 0.823 nan 8.250 nan 0.000 0.484 361 D N 0.950 121.058 120.400 -0.487 0.000 2.172 361 D HA -0.135 4.503 4.640 -0.003 0.000 0.196 361 D C 0.945 177.139 176.300 -0.176 0.000 0.999 361 D CA 2.432 56.329 54.000 -0.172 0.000 0.856 361 D CB 0.073 40.783 40.800 -0.150 0.000 0.934 361 D HN 0.613 nan 8.370 nan 0.000 0.453 362 T N -0.464 113.960 114.554 -0.217 0.000 3.332 362 T HA 0.652 5.000 4.350 -0.003 0.000 0.246 362 T C 0.153 174.743 174.700 -0.185 0.000 0.943 362 T CA 0.049 62.046 62.100 -0.171 0.000 0.922 362 T CB 0.078 68.860 68.868 -0.144 0.000 1.086 362 T HN 0.306 nan 8.240 nan 0.000 0.590 363 A N 0.245 122.924 122.820 -0.236 0.000 2.567 363 A HA 0.816 5.134 4.320 -0.003 0.000 0.289 363 A C -0.510 176.884 177.584 -0.316 0.000 1.177 363 A CA -0.799 51.096 52.037 -0.237 0.000 0.694 363 A CB 1.163 20.027 19.000 -0.226 0.000 1.292 363 A HN 0.142 nan 8.150 nan 0.000 0.425 364 T N 0.178 114.571 114.554 -0.268 0.000 2.823 364 T HA 0.364 4.712 4.350 -0.003 0.000 0.279 364 T C 0.588 175.150 174.700 -0.231 0.000 0.998 364 T CA -0.125 61.826 62.100 -0.249 0.000 0.994 364 T CB 0.433 69.230 68.868 -0.119 0.000 0.960 364 T HN 0.555 nan 8.240 nan 0.000 0.448 365 W N 2.359 123.573 121.300 -0.143 0.000 2.302 365 W HA -0.156 4.502 4.660 -0.004 0.000 0.320 365 W C 2.708 179.156 176.519 -0.119 0.000 1.241 365 W CA 1.656 58.903 57.345 -0.163 0.000 1.264 365 W CB -0.608 28.715 29.460 -0.228 0.000 1.154 365 W HN 0.813 nan 8.180 nan 0.000 0.483 366 K N 0.925 121.405 120.400 0.134 0.000 2.090 366 K HA -0.268 4.050 4.320 -0.003 0.000 0.218 366 K C 0.844 177.466 176.600 0.037 0.000 1.055 366 K CA 2.263 58.591 56.287 0.068 0.000 0.941 366 K CB -1.774 30.747 32.500 0.035 0.000 0.722 366 K HN 0.501 nan 8.250 nan 0.000 0.458 367 D N -0.583 119.817 120.400 0.000 0.000 2.970 367 D HA 0.370 5.008 4.640 -0.003 0.000 0.282 367 D C -0.852 175.424 176.300 -0.039 0.000 1.291 367 D CA -0.310 53.679 54.000 -0.019 0.000 0.967 367 D CB 0.404 41.183 40.800 -0.035 0.000 1.017 367 D HN 0.153 nan 8.370 nan 0.000 0.512 368 S N -0.618 115.075 115.700 -0.013 0.000 2.599 368 S HA 0.641 5.109 4.470 -0.003 0.000 0.294 368 S C -0.035 174.531 174.600 -0.056 0.000 1.094 368 S CA -0.849 57.321 58.200 -0.049 0.000 0.931 368 S CB 1.536 64.732 63.200 -0.006 0.000 1.093 368 S HN 0.520 nan 8.310 nan 0.000 0.488 369 K N 0.829 121.128 120.400 -0.169 0.000 2.245 369 K HA 0.316 4.634 4.320 -0.003 0.000 0.281 369 K C 0.165 176.739 176.600 -0.042 0.000 1.079 369 K CA 0.065 56.256 56.287 -0.160 0.000 1.000 369 K CB -0.431 31.857 32.500 -0.353 0.000 1.038 369 K HN 0.536 nan 8.250 nan 0.000 0.430 370 T N 1.743 116.319 114.554 0.037 0.000 3.378 370 T HA 0.466 4.814 4.350 -0.003 0.000 0.359 370 T C 0.240 174.999 174.700 0.098 0.000 1.815 370 T CA 0.492 62.640 62.100 0.080 0.000 1.509 370 T CB -0.480 68.428 68.868 0.068 0.000 1.049 370 T HN 0.862 nan 8.240 nan 0.000 0.705 371 E N 1.238 121.518 120.200 0.133 0.000 2.390 371 E HA 0.501 4.849 4.350 -0.003 0.000 0.261 371 E C 0.191 176.864 176.600 0.121 0.000 1.076 371 E CA -0.540 55.940 56.400 0.134 0.000 0.905 371 E CB 0.873 30.672 29.700 0.165 0.000 0.984 371 E HN 0.555 nan 8.360 nan 0.000 0.427 372 T N 1.522 116.155 114.554 0.132 0.000 2.937 372 T HA 0.562 4.910 4.350 -0.003 0.000 0.297 372 T C -1.230 173.579 174.700 0.182 0.000 0.991 372 T CA -0.456 61.737 62.100 0.154 0.000 0.990 372 T CB -0.180 68.787 68.868 0.165 0.000 0.991 372 T HN 0.444 nan 8.240 nan 0.000 0.440 373 L N 4.368 125.732 121.223 0.234 0.000 2.385 373 L HA 0.563 4.901 4.340 -0.003 0.000 0.273 373 L C -0.084 176.983 176.870 0.329 0.000 0.990 373 L CA -0.885 54.111 54.840 0.260 0.000 0.821 373 L CB 2.277 44.513 42.059 0.296 0.000 1.279 373 L HN 0.604 nan 8.230 nan 0.000 0.412 374 Q N 3.303 123.249 119.800 0.242 0.000 2.256 374 Q HA 0.198 4.536 4.340 -0.003 0.000 0.254 374 Q C 0.038 176.184 176.000 0.243 0.000 0.916 374 Q CA -0.271 55.676 55.803 0.241 0.000 0.932 374 Q CB 0.707 29.531 28.738 0.143 0.000 1.207 374 Q HN 0.607 nan 8.270 nan 0.000 0.426 375 N N 0.553 119.451 118.700 0.330 0.000 2.708 375 N HA -0.232 4.506 4.740 -0.003 0.000 0.251 375 N C -1.172 174.359 175.510 0.035 0.000 1.123 375 N CA 1.198 54.392 53.050 0.239 0.000 0.739 375 N CB -1.181 37.409 38.487 0.172 0.000 1.113 375 N HN 0.599 nan 8.380 nan 0.000 0.561 376 A N -0.504 122.287 122.820 -0.048 0.000 2.282 376 A HA 0.614 4.932 4.320 -0.003 0.000 0.319 376 A C 0.658 177.743 177.584 -0.832 0.000 1.121 376 A CA -0.274 51.629 52.037 -0.224 0.000 0.836 376 A CB 0.723 19.724 19.000 0.002 0.000 1.146 376 A HN 0.384 nan 8.150 nan 0.000 0.494 377 H N -0.032 118.642 119.070 -0.659 0.000 2.916 377 H HA 0.286 4.840 4.556 -0.003 0.000 0.262 377 H C -0.369 173.880 175.328 -1.799 0.000 1.178 377 H CA 0.769 56.016 56.048 -1.336 0.000 1.090 377 H CB 0.389 29.732 29.762 -0.698 0.000 1.657 377 H HN 0.772 nan 8.280 nan 0.000 0.601 378 S N 0.316 115.132 115.700 -1.473 0.000 2.615 378 S HA 0.496 4.964 4.470 -0.003 0.000 0.268 378 S C -0.948 173.396 174.600 -0.427 0.000 1.146 378 S CA -1.041 56.521 58.200 -1.064 0.000 0.818 378 S CB 2.916 65.805 63.200 -0.518 0.000 1.111 378 S HN 0.152 nan 8.310 nan 0.000 0.465 379 M N 1.681 121.229 119.600 -0.087 0.000 2.277 379 M HA 0.665 5.143 4.480 -0.003 0.000 0.282 379 M C -1.192 175.108 176.300 -0.000 0.000 1.074 379 M CA -0.501 54.846 55.300 0.079 0.000 0.954 379 M CB 1.754 34.539 32.600 0.307 0.000 1.672 379 M HN 1.211 nan 8.290 nan 0.000 0.471 380 A N 3.368 126.176 122.820 -0.021 0.000 2.388 380 A HA 0.759 5.077 4.320 -0.003 0.000 0.257 380 A C -0.414 177.143 177.584 -0.046 0.000 1.095 380 A CA -0.212 51.797 52.037 -0.047 0.000 0.791 380 A CB 0.311 19.288 19.000 -0.038 0.000 1.029 380 A HN 1.222 nan 8.150 nan 0.000 0.489 381 L N 2.454 123.625 121.223 -0.087 0.000 2.331 381 L HA 0.879 5.217 4.340 -0.003 0.000 0.275 381 L C -1.699 175.143 176.870 -0.047 0.000 1.022 381 L CA -2.140 52.630 54.840 -0.116 0.000 0.812 381 L CB 0.141 42.042 42.059 -0.263 0.000 1.257 381 L HN 0.825 nan 8.230 nan 0.000 0.435 382 P HA 0.401 nan 4.420 nan 0.000 0.272 382 P C 0.029 177.335 177.300 0.011 0.000 1.254 382 P CA 0.338 63.457 63.100 0.031 0.000 0.795 382 P CB 0.524 32.272 31.700 0.081 0.000 1.022 383 A N 0.443 123.272 122.820 0.015 0.000 2.448 383 A HA 0.469 4.787 4.320 -0.003 0.000 0.239 383 A C 0.191 177.785 177.584 0.017 0.000 1.080 383 A CA 0.204 52.245 52.037 0.008 0.000 0.779 383 A CB -0.660 18.348 19.000 0.013 0.000 1.026 383 A HN 0.561 nan 8.150 nan 0.000 0.499 384 L N -4.014 117.210 121.223 0.001 0.000 2.765 384 L HA 0.815 5.153 4.340 -0.003 0.000 0.263 384 L C 0.086 176.988 176.870 0.052 0.000 1.068 384 L CA -0.456 54.395 54.840 0.018 0.000 0.903 384 L CB 0.426 42.438 42.059 -0.078 0.000 1.512 384 L HN 0.837 nan 8.230 nan 0.000 0.404 385 E N 0.642 120.923 120.200 0.134 0.000 2.502 385 E HA 0.318 4.666 4.350 -0.003 0.000 0.261 385 E C -1.916 174.738 176.600 0.089 0.000 0.974 385 E CA -0.350 56.118 56.400 0.112 0.000 0.936 385 E CB -1.403 28.366 29.700 0.114 0.000 0.926 385 E HN 0.696 nan 8.360 nan 0.000 0.459 386 P HA -0.277 nan 4.420 nan 0.000 0.220 386 P C 0.875 178.192 177.300 0.029 0.000 0.885 386 P CA 3.162 66.279 63.100 0.030 0.000 1.045 386 P CB 0.014 31.723 31.700 0.016 0.000 0.724 387 S N -1.953 113.758 115.700 0.018 0.000 2.327 387 S HA 0.432 4.900 4.470 -0.003 0.000 0.203 387 S C 0.107 174.696 174.600 -0.019 0.000 1.326 387 S CA -0.429 57.773 58.200 0.004 0.000 1.248 387 S CB -0.080 63.116 63.200 -0.006 0.000 1.199 387 S HN 0.021 nan 8.310 nan 0.000 0.422 388 T N 0.925 115.482 114.554 0.005 0.000 2.929 388 T HA 0.565 4.913 4.350 -0.003 0.000 0.284 388 T C 0.107 174.700 174.700 -0.178 0.000 1.014 388 T CA -0.530 61.513 62.100 -0.095 0.000 1.051 388 T CB 1.405 70.198 68.868 -0.126 0.000 1.028 388 T HN 0.509 nan 8.240 nan 0.000 0.485 389 R N 0.682 120.966 120.500 -0.360 0.000 2.349 389 R HA 0.498 4.836 4.340 -0.003 0.000 0.299 389 R C -1.476 174.367 176.300 -0.762 0.000 1.027 389 R CA -0.317 55.507 56.100 -0.460 0.000 0.958 389 R CB 0.462 30.556 30.300 -0.343 0.000 1.047 389 R HN 0.628 nan 8.270 nan 0.000 0.468 390 Y N 1.861 121.600 120.300 -0.936 0.000 2.570 390 Y HA 0.447 4.995 4.550 -0.003 0.000 0.345 390 Y C -0.882 174.499 175.900 -0.865 0.000 1.014 390 Y CA -0.362 57.132 58.100 -1.010 0.000 1.063 390 Y CB 1.681 39.061 38.460 -1.799 0.000 1.272 390 Y HN 0.559 nan 8.280 nan 0.000 0.477 391 W N 0.945 122.201 121.300 -0.073 0.000 2.950 391 W HA 0.811 5.469 4.660 -0.003 0.000 0.340 391 W C -1.062 175.777 176.519 0.534 0.000 1.139 391 W CA -0.801 56.676 57.345 0.221 0.000 1.188 391 W CB 2.040 31.513 29.460 0.021 0.000 1.426 391 W HN 0.577 nan 8.180 nan 0.000 0.531 392 A N 2.278 125.650 122.820 0.919 0.000 2.520 392 A HA 0.965 5.283 4.320 -0.003 0.000 0.298 392 A C -1.180 176.677 177.584 0.454 0.000 1.051 392 A CA -1.075 51.406 52.037 0.739 0.000 0.690 392 A CB 1.548 20.894 19.000 0.578 0.000 1.281 392 A HN 0.726 nan 8.150 nan 0.000 0.402 393 R N -0.020 120.574 120.500 0.157 0.000 2.771 393 R HA 0.871 5.209 4.340 -0.003 0.000 0.274 393 R C -1.243 175.054 176.300 -0.005 0.000 0.987 393 R CA -0.841 55.201 56.100 -0.097 0.000 0.908 393 R CB 1.758 31.637 30.300 -0.702 0.000 1.213 393 R HN 0.571 nan 8.270 nan 0.000 0.468 394 V N 0.051 120.062 119.914 0.163 0.000 3.078 394 V HA 0.756 4.874 4.120 -0.003 0.000 0.311 394 V C -0.843 175.366 176.094 0.191 0.000 1.138 394 V CA -1.252 61.109 62.300 0.102 0.000 1.007 394 V CB 1.955 33.698 31.823 -0.133 0.000 1.045 394 V HN 0.939 nan 8.190 nan 0.000 0.432 395 R N 0.716 121.147 120.500 -0.115 0.000 2.707 395 R HA 0.917 5.255 4.340 -0.003 0.000 0.272 395 R C -1.577 174.605 176.300 -0.197 0.000 1.011 395 R CA -0.831 55.067 56.100 -0.337 0.000 0.893 395 R CB 1.913 31.611 30.300 -1.002 0.000 1.233 395 R HN 0.485 nan 8.270 nan 0.000 0.464 396 V N 0.146 120.005 119.914 -0.092 0.000 3.019 396 V HA 0.775 4.893 4.120 -0.003 0.000 0.317 396 V C -0.229 175.880 176.094 0.025 0.000 1.094 396 V CA -1.152 61.036 62.300 -0.187 0.000 1.000 396 V CB 1.636 33.166 31.823 -0.488 0.000 1.060 396 V HN 0.948 nan 8.190 nan 0.000 0.443 397 R N -0.536 119.843 120.500 -0.201 0.000 2.739 397 R HA 0.678 5.016 4.340 -0.003 0.000 0.271 397 R C -0.457 175.698 176.300 -0.241 0.000 1.010 397 R CA -0.563 55.336 56.100 -0.335 0.000 0.897 397 R CB 1.455 31.293 30.300 -0.770 0.000 1.236 397 R HN 0.769 nan 8.270 nan 0.000 0.466 398 T N -0.839 113.614 114.554 -0.169 0.000 2.860 398 T HA 0.293 4.641 4.350 -0.003 0.000 0.299 398 T C 0.368 175.000 174.700 -0.114 0.000 1.045 398 T CA -0.089 61.965 62.100 -0.077 0.000 1.071 398 T CB 0.855 69.691 68.868 -0.053 0.000 0.985 398 T HN 0.800 nan 8.240 nan 0.000 0.537 399 S N 1.109 116.759 115.700 -0.083 0.000 2.486 399 S HA 0.473 4.941 4.470 -0.003 0.000 0.144 399 S C -0.470 174.101 174.600 -0.048 0.000 1.542 399 S CA -1.069 57.088 58.200 -0.072 0.000 1.262 399 S CB 0.012 63.174 63.200 -0.064 0.000 1.462 399 S HN 1.014 nan 8.310 nan 0.000 0.381 400 R N -0.033 120.464 120.500 -0.005 0.000 2.604 400 R HA 0.485 4.823 4.340 -0.003 0.000 0.270 400 R C 0.448 176.817 176.300 0.116 0.000 1.052 400 R CA -0.434 55.686 56.100 0.033 0.000 0.902 400 R CB 0.953 31.239 30.300 -0.023 0.000 1.233 400 R HN 0.207 nan 8.270 nan 0.000 0.455 401 T N 1.291 115.878 114.554 0.056 0.000 2.720 401 T HA -0.133 4.215 4.350 -0.003 0.000 0.268 401 T C 1.598 176.265 174.700 -0.055 0.000 1.037 401 T CA 1.810 63.914 62.100 0.007 0.000 1.144 401 T CB -0.329 68.533 68.868 -0.010 0.000 0.864 401 T HN 0.833 nan 8.240 nan 0.000 0.444 402 G N -0.341 108.409 108.800 -0.083 0.000 2.564 402 G HA2 -0.021 3.937 3.960 -0.003 0.000 0.216 402 G HA3 -0.021 3.937 3.960 -0.003 0.000 0.216 402 G C -0.046 174.341 174.900 -0.855 0.000 1.124 402 G CA 0.591 45.354 45.100 -0.561 0.000 0.764 402 G HN 0.490 nan 8.290 nan 0.000 0.550 403 Y N -2.073 118.192 120.300 -0.060 0.000 2.615 403 Y HA 0.556 5.104 4.550 -0.003 0.000 0.341 403 Y C 0.059 175.913 175.900 -0.077 0.000 1.089 403 Y CA -1.248 56.815 58.100 -0.063 0.000 1.049 403 Y CB 1.820 40.240 38.460 -0.066 0.000 1.296 403 Y HN 0.093 nan 8.280 nan 0.000 0.470 404 N N -1.112 117.633 118.700 0.075 0.000 3.373 404 N HA 0.650 5.388 4.740 -0.003 0.000 0.275 404 N C -1.082 174.406 175.510 -0.037 0.000 1.489 404 N CA -0.188 52.851 53.050 -0.019 0.000 0.872 404 N CB 2.020 40.477 38.487 -0.048 0.000 1.555 404 N HN 1.001 nan 8.380 nan 0.000 0.500 405 G N -0.213 108.532 108.800 -0.090 0.000 2.350 405 G HA2 0.295 4.253 3.960 -0.003 0.000 0.276 405 G HA3 0.295 4.253 3.960 -0.003 0.000 0.276 405 G C -1.864 172.937 174.900 -0.166 0.000 1.313 405 G CA -0.343 44.695 45.100 -0.104 0.000 0.903 405 G HN 0.830 nan 8.290 nan 0.000 0.490 406 I N -3.479 116.992 120.570 -0.165 0.000 3.002 406 I HA 0.775 4.943 4.170 -0.003 0.000 0.310 406 I C -0.206 175.797 176.117 -0.191 0.000 1.087 406 I CA -1.729 59.459 61.300 -0.187 0.000 1.017 406 I CB 1.818 39.767 38.000 -0.085 0.000 1.226 406 I HN 0.656 nan 8.210 nan 0.000 0.443 407 W N 2.269 123.459 121.300 -0.184 0.000 2.160 407 W HA 0.262 4.920 4.660 -0.004 0.000 0.352 407 W C 1.038 177.400 176.519 -0.262 0.000 1.288 407 W CA -0.080 57.106 57.345 -0.264 0.000 1.279 407 W CB 0.528 29.772 29.460 -0.361 0.000 1.181 407 W HN 0.677 nan 8.180 nan 0.000 0.593 408 S N 1.331 117.058 115.700 0.045 0.000 2.632 408 S HA 0.209 4.677 4.470 -0.003 0.000 0.267 408 S C -0.008 174.488 174.600 -0.173 0.000 1.276 408 S CA -1.123 57.036 58.200 -0.068 0.000 0.998 408 S CB 0.964 64.116 63.200 -0.079 0.000 0.953 408 S HN 0.410 nan 8.310 nan 0.000 0.547 409 E N 0.185 120.299 120.200 -0.143 0.000 2.422 409 E HA 0.038 4.386 4.350 -0.003 0.000 0.260 409 E C -0.470 176.012 176.600 -0.196 0.000 1.108 409 E CA 0.062 56.357 56.400 -0.175 0.000 0.943 409 E CB 0.249 29.917 29.700 -0.053 0.000 0.961 409 E HN 0.747 nan 8.360 nan 0.000 0.443 410 W N 1.163 122.386 121.300 -0.129 0.000 2.170 410 W HA -0.022 4.636 4.660 -0.004 0.000 0.342 410 W C 1.353 177.815 176.519 -0.095 0.000 1.294 410 W CA -0.241 57.002 57.345 -0.169 0.000 1.246 410 W CB 0.326 29.633 29.460 -0.255 0.000 1.156 410 W HN 0.354 nan 8.180 nan 0.000 0.572 411 S N 1.394 117.230 115.700 0.228 0.000 2.572 411 S HA 0.021 4.489 4.470 -0.003 0.000 0.267 411 S C 0.008 174.700 174.600 0.153 0.000 1.361 411 S CA -0.665 57.632 58.200 0.163 0.000 1.009 411 S CB 0.415 63.714 63.200 0.166 0.000 0.888 411 S HN 0.541 nan 8.310 nan 0.000 0.553 412 E N 0.748 121.031 120.200 0.138 0.000 2.442 412 E HA 0.326 4.674 4.350 -0.003 0.000 0.262 412 E C 0.243 176.955 176.600 0.187 0.000 1.004 412 E CA 0.127 56.613 56.400 0.144 0.000 0.928 412 E CB 0.261 30.047 29.700 0.143 0.000 0.937 412 E HN 0.784 nan 8.360 nan 0.000 0.446 413 A N 3.276 126.225 122.820 0.215 0.000 2.450 413 A HA 0.235 4.553 4.320 -0.003 0.000 0.255 413 A C -0.045 177.881 177.584 0.568 0.000 1.096 413 A CA -0.192 52.072 52.037 0.378 0.000 0.778 413 A CB 0.333 19.525 19.000 0.320 0.000 1.031 413 A HN 0.390 nan 8.150 nan 0.000 0.494 414 R N 1.982 122.820 120.500 0.564 0.000 2.288 414 R HA 0.583 4.921 4.340 -0.003 0.000 0.326 414 R C 0.590 177.103 176.300 0.355 0.000 0.959 414 R CA 0.785 57.127 56.100 0.402 0.000 0.834 414 R CB 0.994 31.443 30.300 0.248 0.000 1.157 414 R HN 0.978 nan 8.270 nan 0.000 0.470 415 S N 2.275 117.929 115.700 -0.076 0.000 2.624 415 S HA 0.657 5.125 4.470 -0.003 0.000 0.263 415 S C -0.341 174.274 174.600 0.025 0.000 1.287 415 S CA 0.053 57.799 58.200 -0.756 0.000 0.990 415 S CB 0.304 62.787 63.200 -1.195 0.000 0.950 415 S HN 0.673 nan 8.310 nan 0.000 0.561 416 W N -0.010 121.022 121.300 -0.446 0.000 3.073 416 W HA 0.552 5.210 4.660 -0.003 0.000 0.347 416 W C -2.570 173.876 176.519 -0.123 0.000 1.059 416 W CA -0.732 56.487 57.345 -0.211 0.000 1.075 416 W CB 0.211 29.600 29.460 -0.119 0.000 1.467 416 W HN 0.498 nan 8.180 nan 0.000 0.555 417 D N 1.111 121.481 120.400 -0.050 0.000 2.671 417 D HA 0.644 5.282 4.640 -0.003 0.000 0.232 417 D C -0.320 175.994 176.300 0.022 0.000 1.114 417 D CA -0.358 53.579 54.000 -0.105 0.000 0.858 417 D CB 2.329 43.092 40.800 -0.060 0.000 1.544 417 D HN 0.461 nan 8.370 nan 0.000 0.471 418 T N 0.000 114.554 114.554 0.000 0.000 3.816 418 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 418 T CA 0.000 62.126 62.100 0.044 0.000 1.349 418 T CB 0.000 68.896 68.868 0.047 0.000 0.612 418 T HN 0.000 nan 8.240 nan 0.000 0.658