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 3emq_1_A DATA FIRST_RESID 2 DATA SEQUENCE STEIPSLSAS YANSFKIGAA VHTRMLQTEG EFIAKHYNSV TAENQMKFEE DATA SEQUENCE VHPREHEYTF EAADEIVDFA VARGIGVRGH TLVWHNQTPA WMFEDASGGT DATA SEQUENCE ASREMMLSRL KQHIDTVVGR YKDQIYAWDV VNEAIEDKTD LIMRDTKWLR DATA SEQUENCE LLGEDYLVQA FNMAHEADPN ALLFYNDYNE TDPVKREKIY NLVRSLLDQG DATA SEQUENCE APVHGIGMQG HWNIHGPSMD EIRQAIERYA SLDVQLHVTE LDLSVFRHED DATA SEQUENCE QRTDLTEPTA EMAELQQKRY EDIFGLFREY RSNITSVTFW GVADNYTWLD DATA SEQUENCE NFPVRGRKNW PFVFDTELQP KDSFWRIIGQ D 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.640 174.600 0.066 0.000 1.055 2 S CA 0.000 58.239 58.200 0.065 0.000 1.107 2 S CB 0.000 63.218 63.200 0.030 0.000 0.593 3 T N 0.431 115.031 114.554 0.076 0.000 3.515 3 T HA 0.176 4.562 4.350 0.059 0.000 0.280 3 T C -0.315 174.437 174.700 0.087 0.000 0.886 3 T CA 0.750 62.894 62.100 0.073 0.000 0.820 3 T CB -0.480 68.433 68.868 0.074 0.000 1.163 3 T HN 0.624 nan 8.240 nan 0.000 0.805 4 E N 0.329 120.605 120.200 0.127 0.000 2.286 4 E HA 0.179 4.564 4.350 0.059 0.000 0.111 4 E C -0.417 176.335 176.600 0.254 0.000 0.783 4 E CA 0.225 56.714 56.400 0.148 0.000 1.384 4 E CB 0.461 30.231 29.700 0.118 0.000 1.428 4 E HN 0.766 nan 8.360 nan 0.000 0.513 5 I N -1.105 119.634 120.570 0.282 0.000 2.460 5 I HA 0.690 4.896 4.170 0.059 0.000 0.298 5 I C -2.599 173.702 176.117 0.306 0.000 0.989 5 I CA -2.126 59.419 61.300 0.407 0.000 1.173 5 I CB 1.164 39.322 38.000 0.265 0.000 1.338 5 I HN -0.244 nan 8.210 nan 0.000 0.456 6 P HA 0.183 nan 4.420 nan 0.000 0.276 6 P C -0.787 176.693 177.300 0.300 0.000 1.261 6 P CA -0.544 62.717 63.100 0.267 0.000 0.800 6 P CB 0.740 32.585 31.700 0.242 0.000 1.066 7 S N 0.375 116.166 115.700 0.152 0.000 2.513 7 S HA 0.134 4.639 4.470 0.059 0.000 0.276 7 S C 0.949 175.675 174.600 0.210 0.000 1.254 7 S CA -0.607 57.660 58.200 0.110 0.000 1.053 7 S CB -0.265 62.910 63.200 -0.040 0.000 0.958 7 S HN 0.419 nan 8.310 nan 0.000 0.491 8 L N 5.841 127.276 121.223 0.354 0.000 2.027 8 L HA -0.002 4.374 4.340 0.059 0.000 0.206 8 L C 2.518 179.530 176.870 0.236 0.000 1.074 8 L CA 2.585 57.559 54.840 0.222 0.000 0.745 8 L CB -0.988 41.174 42.059 0.171 0.000 0.898 8 L HN 0.877 nan 8.230 nan 0.000 0.433 9 S N -0.670 115.117 115.700 0.145 0.000 2.453 9 S HA -0.014 4.491 4.470 0.059 0.000 0.231 9 S C 2.055 176.742 174.600 0.146 0.000 1.005 9 S CA 0.599 58.902 58.200 0.171 0.000 0.949 9 S CB -0.836 62.420 63.200 0.093 0.000 0.774 9 S HN 0.487 nan 8.310 nan 0.000 0.510 10 A N 2.370 125.239 122.820 0.083 0.000 1.969 10 A HA 0.013 4.368 4.320 0.059 0.000 0.218 10 A C 2.345 179.941 177.584 0.021 0.000 1.169 10 A CA 1.549 53.609 52.037 0.037 0.000 0.635 10 A CB -0.984 18.022 19.000 0.010 0.000 0.810 10 A HN 0.770 nan 8.150 nan 0.000 0.445 11 S N -2.594 113.121 115.700 0.025 0.000 2.607 11 S HA 0.089 4.594 4.470 0.059 0.000 0.224 11 S C 0.783 175.187 174.600 -0.327 0.000 0.969 11 S CA 0.470 58.594 58.200 -0.126 0.000 0.927 11 S CB -0.525 62.580 63.200 -0.158 0.000 0.772 11 S HN 0.564 nan 8.310 nan 0.000 0.533 12 Y N -0.092 120.180 120.300 -0.047 0.000 2.563 12 Y HA 0.556 5.142 4.550 0.061 0.000 0.250 12 Y C 2.168 177.993 175.900 -0.126 0.000 1.126 12 Y CA -0.393 57.627 58.100 -0.134 0.000 1.231 12 Y CB -0.032 38.368 38.460 -0.100 0.000 1.288 12 Y HN 0.305 nan 8.280 nan 0.000 0.537 13 A N 0.677 123.521 122.820 0.040 0.000 2.009 13 A HA -0.247 4.108 4.320 0.059 0.000 0.222 13 A C 1.489 179.073 177.584 -0.000 0.000 1.175 13 A CA 2.157 54.208 52.037 0.023 0.000 0.651 13 A CB -0.379 18.623 19.000 0.004 0.000 0.815 13 A HN 0.402 nan 8.150 nan 0.000 0.459 14 N N -1.041 117.637 118.700 -0.037 0.000 2.321 14 N HA 0.218 4.993 4.740 0.059 0.000 0.242 14 N C 0.182 175.660 175.510 -0.053 0.000 1.141 14 N CA 0.716 53.746 53.050 -0.033 0.000 0.864 14 N CB 0.904 39.366 38.487 -0.040 0.000 1.100 14 N HN 0.438 nan 8.380 nan 0.000 0.510 15 S N -0.335 115.308 115.700 -0.095 0.000 3.624 15 S HA 0.347 4.853 4.470 0.059 0.000 0.244 15 S C -0.415 174.119 174.600 -0.110 0.000 1.115 15 S CA -0.064 58.011 58.200 -0.209 0.000 0.820 15 S CB 0.889 63.792 63.200 -0.494 0.000 0.964 15 S HN 0.310 nan 8.310 nan 0.000 0.508 16 F N 0.505 120.574 119.950 0.197 0.000 2.793 16 F HA 0.576 5.141 4.527 0.062 0.000 0.316 16 F C -1.538 174.310 175.800 0.080 0.000 1.147 16 F CA -1.737 56.328 58.000 0.108 0.000 0.930 16 F CB 0.340 39.374 39.000 0.057 0.000 1.277 16 F HN -0.277 nan 8.300 nan 0.000 0.443 17 K N 1.160 121.743 120.400 0.306 0.000 2.319 17 K HA 0.531 4.886 4.320 0.059 0.000 0.265 17 K C -1.172 175.553 176.600 0.207 0.000 1.000 17 K CA -0.145 56.247 56.287 0.175 0.000 0.943 17 K CB 0.617 33.133 32.500 0.027 0.000 0.950 17 K HN 0.525 nan 8.250 nan 0.000 0.485 18 I N 1.847 122.546 120.570 0.216 0.000 2.420 18 I HA 0.267 4.472 4.170 0.059 0.000 0.282 18 I C 0.217 176.575 176.117 0.400 0.000 1.019 18 I CA 0.160 61.630 61.300 0.283 0.000 1.130 18 I CB 1.500 39.693 38.000 0.321 0.000 1.262 18 I HN 0.702 nan 8.210 nan 0.000 0.454 19 G N 3.955 112.934 108.800 0.298 0.000 2.735 19 G HA2 0.931 4.927 3.960 0.059 0.000 0.301 19 G HA3 0.931 4.927 3.960 0.059 0.000 0.301 19 G C -1.550 173.377 174.900 0.046 0.000 1.279 19 G CA -0.649 44.580 45.100 0.214 0.000 1.019 19 G HN 0.738 nan 8.290 nan 0.000 0.497 20 A N -1.265 121.379 122.820 -0.292 0.000 2.539 20 A HA 0.822 5.178 4.320 0.059 0.000 0.296 20 A C -0.236 177.167 177.584 -0.302 0.000 1.073 20 A CA -0.070 51.707 52.037 -0.433 0.000 0.700 20 A CB 1.440 19.767 19.000 -1.122 0.000 1.296 20 A HN 1.991 nan 8.150 nan 0.000 0.405 21 A N 1.094 123.738 122.820 -0.294 0.000 2.347 21 A HA 0.582 4.937 4.320 0.059 0.000 0.287 21 A C 0.379 177.723 177.584 -0.400 0.000 1.199 21 A CA 0.188 51.928 52.037 -0.495 0.000 0.851 21 A CB -0.650 17.716 19.000 -1.056 0.000 1.118 21 A HN 2.088 nan 8.150 nan 0.000 0.525 22 V N 0.485 120.197 119.914 -0.338 0.000 3.204 22 V HA 0.749 4.905 4.120 0.059 0.000 0.316 22 V C -0.215 175.760 176.094 -0.199 0.000 1.160 22 V CA -0.836 61.309 62.300 -0.257 0.000 1.044 22 V CB 1.798 33.461 31.823 -0.267 0.000 1.136 22 V HN 0.951 nan 8.190 nan 0.000 0.455 23 H N -0.225 118.679 119.070 -0.276 0.000 2.974 23 H HA 0.354 4.945 4.556 0.058 0.000 0.366 23 H C 0.699 175.890 175.328 -0.228 0.000 1.155 23 H CA 0.377 56.282 56.048 -0.238 0.000 1.186 23 H CB 2.553 32.153 29.762 -0.270 0.000 1.799 23 H HN 0.971 nan 8.280 nan 0.000 0.541 24 T N 1.169 115.723 114.554 -0.001 0.000 2.897 24 T HA -0.179 4.207 4.350 0.059 0.000 0.271 24 T C 1.787 176.528 174.700 0.069 0.000 1.084 24 T CA 1.317 63.418 62.100 0.000 0.000 1.123 24 T CB -0.042 68.808 68.868 -0.030 0.000 0.865 24 T HN 0.673 nan 8.240 nan 0.000 0.496 25 R N 1.985 122.616 120.500 0.220 0.000 2.148 25 R HA 0.034 4.410 4.340 0.059 0.000 0.227 25 R C 2.317 178.551 176.300 -0.109 0.000 1.103 25 R CA 1.534 57.605 56.100 -0.049 0.000 0.983 25 R CB -0.690 29.427 30.300 -0.304 0.000 0.874 25 R HN 0.649 nan 8.270 nan 0.000 0.451 26 M N -0.626 118.898 119.600 -0.127 0.000 2.414 26 M HA 0.236 4.751 4.480 0.059 0.000 0.251 26 M C 1.456 177.658 176.300 -0.163 0.000 1.116 26 M CA 0.466 55.681 55.300 -0.142 0.000 1.056 26 M CB 0.073 32.579 32.600 -0.156 0.000 1.388 26 M HN -0.056 nan 8.290 nan 0.000 0.487 27 L N 0.753 121.838 121.223 -0.230 0.000 2.261 27 L HA -0.171 4.205 4.340 0.059 0.000 0.216 27 L C 2.813 179.611 176.870 -0.121 0.000 1.114 27 L CA 1.012 55.634 54.840 -0.364 0.000 0.777 27 L CB -0.709 41.095 42.059 -0.425 0.000 0.910 27 L HN 0.501 nan 8.230 nan 0.000 0.440 28 Q N -0.937 118.828 119.800 -0.059 0.000 2.084 28 Q HA -0.115 4.260 4.340 0.059 0.000 0.194 28 Q C 2.325 178.329 176.000 0.005 0.000 0.969 28 Q CA 1.914 57.717 55.803 0.000 0.000 0.829 28 Q CB -0.337 28.398 28.738 -0.004 0.000 0.904 28 Q HN 0.350 nan 8.270 nan 0.000 0.464 29 T N 1.336 115.878 114.554 -0.020 0.000 2.652 29 T HA -0.155 4.231 4.350 0.059 0.000 0.267 29 T C 0.858 175.556 174.700 -0.003 0.000 1.039 29 T CA 1.699 63.788 62.100 -0.018 0.000 1.153 29 T CB 0.022 68.867 68.868 -0.039 0.000 0.863 29 T HN 0.381 nan 8.240 nan 0.000 0.428 30 E N -0.116 120.079 120.200 -0.008 0.000 2.569 30 E HA 0.340 4.725 4.350 0.059 0.000 0.205 30 E C 1.813 178.471 176.600 0.097 0.000 1.006 30 E CA 0.067 56.491 56.400 0.041 0.000 0.985 30 E CB 0.203 29.912 29.700 0.015 0.000 1.060 30 E HN 0.525 nan 8.360 nan 0.000 0.460 31 G N 2.232 111.084 108.800 0.087 0.000 2.442 31 G HA2 -0.298 3.698 3.960 0.059 0.000 0.219 31 G HA3 -0.298 3.698 3.960 0.059 0.000 0.219 31 G C 1.394 176.494 174.900 0.334 0.000 1.141 31 G CA 0.570 45.800 45.100 0.216 0.000 0.763 31 G HN 0.240 nan 8.290 nan 0.000 0.554 32 E N -0.454 119.867 120.200 0.202 0.000 2.072 32 E HA -0.050 4.335 4.350 0.059 0.000 0.190 32 E C 2.110 178.778 176.600 0.114 0.000 0.982 32 E CA 0.523 57.002 56.400 0.132 0.000 0.803 32 E CB -0.230 29.520 29.700 0.083 0.000 0.755 32 E HN 0.430 nan 8.360 nan 0.000 0.453 33 F N 1.839 121.794 119.950 0.009 0.000 2.126 33 F HA -0.176 4.386 4.527 0.058 0.000 0.299 33 F C 1.959 177.797 175.800 0.064 0.000 1.096 33 F CA 1.218 59.204 58.000 -0.023 0.000 1.255 33 F CB -0.086 38.879 39.000 -0.059 0.000 0.997 33 F HN -0.102 nan 8.300 nan 0.000 0.479 34 I N 0.118 120.809 120.570 0.202 0.000 2.113 34 I HA -0.284 3.922 4.170 0.059 0.000 0.238 34 I C 2.502 178.757 176.117 0.231 0.000 1.070 34 I CA 1.337 62.816 61.300 0.299 0.000 1.332 34 I CB -0.924 37.239 38.000 0.273 0.000 1.044 34 I HN 0.147 nan 8.210 nan 0.000 0.402 35 A N -0.074 122.857 122.820 0.185 0.000 2.259 35 A HA -0.203 4.153 4.320 0.059 0.000 0.212 35 A C 2.217 179.748 177.584 -0.088 0.000 1.178 35 A CA 1.426 53.489 52.037 0.044 0.000 0.734 35 A CB -0.494 18.484 19.000 -0.036 0.000 0.774 35 A HN 0.453 nan 8.150 nan 0.000 0.481 36 K N -2.094 118.175 120.400 -0.218 0.000 2.399 36 K HA 0.071 4.426 4.320 0.059 0.000 0.196 36 K C 1.115 177.358 176.600 -0.595 0.000 1.117 36 K CA 0.240 56.277 56.287 -0.416 0.000 0.965 36 K CB 0.156 32.327 32.500 -0.548 0.000 0.983 36 K HN 0.533 nan 8.250 nan 0.000 0.531 37 H N -1.148 117.628 119.070 -0.489 0.000 2.740 37 H HA 0.146 4.738 4.556 0.060 0.000 0.265 37 H C -0.464 174.425 175.328 -0.733 0.000 0.978 37 H CA 0.227 55.876 56.048 -0.665 0.000 1.198 37 H CB 0.436 29.570 29.762 -1.046 0.000 1.467 37 H HN 0.027 nan 8.280 nan 0.000 0.511 38 Y N 0.937 121.263 120.300 0.043 0.000 2.485 38 Y HA 0.218 4.803 4.550 0.059 0.000 0.345 38 Y C 0.756 176.674 175.900 0.030 0.000 0.998 38 Y CA -1.010 57.134 58.100 0.073 0.000 1.059 38 Y CB 1.167 39.675 38.460 0.080 0.000 1.234 38 Y HN 0.045 nan 8.280 nan 0.000 0.461 39 N N -0.033 118.774 118.700 0.180 0.000 2.451 39 N HA 0.340 5.115 4.740 0.059 0.000 0.271 39 N C -0.900 174.630 175.510 0.034 0.000 1.410 39 N CA -0.251 52.840 53.050 0.068 0.000 0.884 39 N CB 1.124 39.626 38.487 0.026 0.000 1.332 39 N HN 0.350 nan 8.380 nan 0.000 0.498 40 S N 0.446 116.202 115.700 0.093 0.000 2.580 40 S HA 0.495 5.000 4.470 0.059 0.000 0.281 40 S C -1.585 173.047 174.600 0.053 0.000 1.129 40 S CA -0.500 57.729 58.200 0.049 0.000 0.862 40 S CB 1.488 64.710 63.200 0.037 0.000 1.090 40 S HN 0.403 nan 8.310 nan 0.000 0.451 41 V N 0.570 120.490 119.914 0.010 0.000 3.147 41 V HA 0.950 5.105 4.120 0.059 0.000 0.306 41 V C -0.871 175.166 176.094 -0.095 0.000 1.209 41 V CA -0.569 61.694 62.300 -0.062 0.000 1.023 41 V CB 1.521 33.314 31.823 -0.050 0.000 1.059 41 V HN 0.850 nan 8.190 nan 0.000 0.435 42 T N 2.127 116.593 114.554 -0.148 0.000 2.886 42 T HA 0.798 5.183 4.350 0.059 0.000 0.292 42 T C -0.059 174.504 174.700 -0.228 0.000 1.012 42 T CA 0.093 62.097 62.100 -0.160 0.000 0.982 42 T CB 1.625 70.453 68.868 -0.067 0.000 1.018 42 T HN 1.514 nan 8.240 nan 0.000 0.451 43 A N 1.848 124.555 122.820 -0.187 0.000 2.396 43 A HA 0.284 4.640 4.320 0.059 0.000 0.279 43 A C 1.399 178.874 177.584 -0.182 0.000 1.165 43 A CA -0.303 51.620 52.037 -0.190 0.000 0.824 43 A CB -0.105 18.814 19.000 -0.135 0.000 1.100 43 A HN 1.070 nan 8.150 nan 0.000 0.516 44 E N 2.456 122.450 120.200 -0.344 0.000 2.085 44 E HA -0.220 4.166 4.350 0.059 0.000 0.194 44 E C 0.738 177.341 176.600 0.005 0.000 0.994 44 E CA 1.987 58.122 56.400 -0.442 0.000 0.801 44 E CB 0.065 29.448 29.700 -0.528 0.000 0.743 44 E HN 0.815 nan 8.360 nan 0.000 0.453 45 N N -1.084 117.621 118.700 0.009 0.000 2.297 45 N HA -0.015 4.760 4.740 0.059 0.000 0.247 45 N C 0.663 176.208 175.510 0.060 0.000 1.138 45 N CA 0.017 53.129 53.050 0.103 0.000 0.813 45 N CB -0.062 38.498 38.487 0.122 0.000 1.496 45 N HN 0.058 nan 8.380 nan 0.000 0.480 46 Q N 0.548 120.314 119.800 -0.056 0.000 2.594 46 Q HA 0.073 4.449 4.340 0.059 0.000 0.215 46 Q C 0.827 176.843 176.000 0.025 0.000 0.962 46 Q CA 0.692 56.457 55.803 -0.064 0.000 1.003 46 Q CB -0.247 28.358 28.738 -0.222 0.000 1.000 46 Q HN 0.302 nan 8.270 nan 0.000 0.571 47 M N -0.878 118.778 119.600 0.092 0.000 2.449 47 M HA 0.160 4.675 4.480 0.059 0.000 0.410 47 M C -0.854 175.599 176.300 0.255 0.000 1.079 47 M CA -0.019 55.388 55.300 0.179 0.000 0.922 47 M CB 0.866 33.537 32.600 0.119 0.000 1.676 47 M HN -0.131 nan 8.290 nan 0.000 0.572 48 K N -0.311 120.219 120.400 0.217 0.000 2.127 48 K HA 0.254 4.610 4.320 0.059 0.000 0.240 48 K C 0.491 177.284 176.600 0.321 0.000 1.024 48 K CA -0.621 55.822 56.287 0.259 0.000 0.918 48 K CB 0.804 33.457 32.500 0.254 0.000 1.108 48 K HN -0.070 nan 8.250 nan 0.000 0.485 49 F N 2.532 122.608 119.950 0.210 0.000 2.015 49 F HA -0.295 4.268 4.527 0.059 0.000 0.297 49 F C 2.166 178.039 175.800 0.121 0.000 1.141 49 F CA 2.407 60.510 58.000 0.171 0.000 1.192 49 F CB -0.387 38.585 39.000 -0.047 0.000 0.957 49 F HN 0.725 nan 8.300 nan 0.000 0.491 50 E N -0.903 119.540 120.200 0.404 0.000 2.160 50 E HA -0.221 4.165 4.350 0.059 0.000 0.195 50 E C 1.750 178.463 176.600 0.189 0.000 0.991 50 E CA 1.484 58.026 56.400 0.237 0.000 0.810 50 E CB -0.658 29.100 29.700 0.097 0.000 0.742 50 E HN 0.420 nan 8.360 nan 0.000 0.466 51 E N 0.702 121.004 120.200 0.169 0.000 2.338 51 E HA -0.085 4.301 4.350 0.059 0.000 0.197 51 E C 1.941 178.564 176.600 0.038 0.000 1.007 51 E CA 1.439 57.900 56.400 0.101 0.000 0.849 51 E CB 0.700 30.459 29.700 0.098 0.000 0.774 51 E HN 0.514 nan 8.360 nan 0.000 0.506 52 V N -3.235 116.692 119.914 0.021 0.000 3.382 52 V HA 0.276 4.432 4.120 0.059 0.000 0.296 52 V C 0.396 176.336 176.094 -0.256 0.000 1.529 52 V CA -0.269 61.889 62.300 -0.238 0.000 1.048 52 V CB 0.330 31.910 31.823 -0.405 0.000 0.878 52 V HN 0.028 nan 8.190 nan 0.000 0.442 53 H N 1.840 120.833 119.070 -0.129 0.000 2.695 53 H HA 0.426 5.017 4.556 0.059 0.000 0.222 53 H C -2.338 173.121 175.328 0.217 0.000 1.412 53 H CA -1.644 54.294 56.048 -0.183 0.000 1.347 53 H CB 1.607 31.294 29.762 -0.126 0.000 1.858 53 H HN 0.203 nan 8.280 nan 0.000 0.519 54 P HA -0.098 nan 4.420 nan 0.000 0.217 54 P C 0.174 177.635 177.300 0.268 0.000 1.150 54 P CA 0.818 64.056 63.100 0.230 0.000 0.832 54 P CB 1.151 32.912 31.700 0.102 0.000 0.787 55 R N -0.969 119.517 120.500 -0.023 0.000 2.854 55 R HA 0.233 4.608 4.340 0.059 0.000 0.271 55 R C 1.433 177.050 176.300 -1.138 0.000 0.996 55 R CA -0.629 55.141 56.100 -0.550 0.000 0.961 55 R CB 1.124 31.236 30.300 -0.313 0.000 1.182 55 R HN -0.105 nan 8.270 nan 0.000 0.479 56 E N 0.545 119.502 120.200 -2.072 0.000 2.130 56 E HA -0.251 4.134 4.350 0.059 0.000 0.196 56 E C 0.480 176.534 176.600 -0.910 0.000 0.998 56 E CA 1.547 56.667 56.400 -2.133 0.000 0.806 56 E CB 0.193 28.915 29.700 -1.630 0.000 0.738 56 E HN 0.512 nan 8.360 nan 0.000 0.459 57 H N -1.050 117.838 119.070 -0.303 0.000 2.755 57 H HA 0.257 4.849 4.556 0.060 0.000 0.273 57 H C -0.246 175.102 175.328 0.033 0.000 1.055 57 H CA 0.041 56.065 56.048 -0.041 0.000 1.191 57 H CB 0.538 30.269 29.762 -0.051 0.000 1.536 57 H HN 0.200 nan 8.280 nan 0.000 0.529 58 E N 0.473 120.690 120.200 0.029 0.000 2.166 58 E HA 0.306 4.692 4.350 0.059 0.000 0.275 58 E C -1.317 175.268 176.600 -0.025 0.000 0.941 58 E CA -0.554 55.880 56.400 0.057 0.000 0.784 58 E CB 1.105 30.811 29.700 0.010 0.000 1.115 58 E HN 0.001 nan 8.360 nan 0.000 0.399 59 Y N 1.382 121.668 120.300 -0.023 0.000 2.468 59 Y HA 0.386 4.972 4.550 0.059 0.000 0.342 59 Y C -0.176 175.648 175.900 -0.126 0.000 1.021 59 Y CA -0.606 57.406 58.100 -0.146 0.000 1.079 59 Y CB 2.499 40.872 38.460 -0.146 0.000 1.226 59 Y HN 0.474 nan 8.280 nan 0.000 0.460 60 T N -0.226 114.247 114.554 -0.134 0.000 3.038 60 T HA 0.366 4.752 4.350 0.059 0.000 0.344 60 T C -0.532 174.079 174.700 -0.150 0.000 1.054 60 T CA -0.453 61.613 62.100 -0.057 0.000 1.092 60 T CB -0.235 68.622 68.868 -0.019 0.000 1.031 60 T HN 0.409 nan 8.240 nan 0.000 0.482 61 F N 0.609 120.640 119.950 0.134 0.000 2.704 61 F HA 0.356 4.919 4.527 0.059 0.000 0.304 61 F C 2.165 178.035 175.800 0.117 0.000 1.094 61 F CA -0.703 57.385 58.000 0.146 0.000 1.275 61 F CB 0.243 39.321 39.000 0.131 0.000 1.073 61 F HN 0.595 nan 8.300 nan 0.000 0.586 62 E N 1.103 121.442 120.200 0.232 0.000 2.113 62 E HA -0.342 4.043 4.350 0.059 0.000 0.210 62 E C 2.372 179.044 176.600 0.120 0.000 1.040 62 E CA 1.833 58.325 56.400 0.153 0.000 0.847 62 E CB -0.073 29.689 29.700 0.102 0.000 0.755 62 E HN 0.357 nan 8.360 nan 0.000 0.459 63 A N 0.838 123.709 122.820 0.085 0.000 1.877 63 A HA -0.112 4.243 4.320 0.059 0.000 0.216 63 A C 2.403 180.002 177.584 0.026 0.000 1.186 63 A CA 2.073 54.124 52.037 0.023 0.000 0.620 63 A CB -0.906 18.072 19.000 -0.038 0.000 0.822 63 A HN 0.448 nan 8.150 nan 0.000 0.443 64 A N 0.149 123.027 122.820 0.097 0.000 1.883 64 A HA -0.232 4.123 4.320 0.059 0.000 0.217 64 A C 1.784 179.424 177.584 0.093 0.000 1.186 64 A CA 2.054 54.149 52.037 0.097 0.000 0.624 64 A CB -0.752 18.420 19.000 0.288 0.000 0.822 64 A HN 0.467 nan 8.150 nan 0.000 0.444 65 D N -0.273 120.254 120.400 0.213 0.000 2.133 65 D HA -0.158 4.518 4.640 0.059 0.000 0.195 65 D C 1.905 178.270 176.300 0.108 0.000 0.997 65 D CA 1.594 55.712 54.000 0.195 0.000 0.840 65 D CB -0.474 40.438 40.800 0.187 0.000 0.947 65 D HN 0.673 nan 8.370 nan 0.000 0.452 66 E N 0.043 120.291 120.200 0.081 0.000 2.118 66 E HA -0.147 4.239 4.350 0.059 0.000 0.195 66 E C 2.335 178.975 176.600 0.067 0.000 0.992 66 E CA 0.554 56.993 56.400 0.066 0.000 0.804 66 E CB -0.037 29.686 29.700 0.038 0.000 0.741 66 E HN 0.344 nan 8.360 nan 0.000 0.458 67 I N 0.458 121.035 120.570 0.012 0.000 2.133 67 I HA -0.255 3.951 4.170 0.059 0.000 0.238 67 I C 2.353 178.503 176.117 0.056 0.000 1.074 67 I CA 0.853 62.148 61.300 -0.008 0.000 1.342 67 I CB -0.348 37.590 38.000 -0.103 0.000 1.053 67 I HN -0.006 nan 8.210 nan 0.000 0.404 68 V N 0.850 120.755 119.914 -0.014 0.000 2.392 68 V HA -0.316 3.839 4.120 0.059 0.000 0.249 68 V C 1.961 178.087 176.094 0.054 0.000 1.059 68 V CA 2.105 64.395 62.300 -0.016 0.000 1.051 68 V CB -0.786 31.003 31.823 -0.058 0.000 0.658 68 V HN 0.397 nan 8.190 nan 0.000 0.455 69 D N -0.751 119.699 120.400 0.084 0.000 2.178 69 D HA -0.137 4.539 4.640 0.059 0.000 0.202 69 D C 1.787 178.138 176.300 0.086 0.000 0.974 69 D CA 0.957 55.003 54.000 0.077 0.000 0.841 69 D CB -0.254 40.595 40.800 0.082 0.000 0.953 69 D HN 0.453 nan 8.370 nan 0.000 0.478 70 F N 1.248 121.187 119.950 -0.018 0.000 2.102 70 F HA -0.158 4.405 4.527 0.059 0.000 0.298 70 F C 2.088 177.874 175.800 -0.025 0.000 1.105 70 F CA 1.708 59.696 58.000 -0.021 0.000 1.239 70 F CB -0.340 38.643 39.000 -0.027 0.000 0.991 70 F HN -0.044 nan 8.300 nan 0.000 0.474 71 A N -0.101 122.770 122.820 0.085 0.000 1.841 71 A HA -0.096 4.260 4.320 0.059 0.000 0.214 71 A C 2.272 179.805 177.584 -0.085 0.000 1.195 71 A CA 1.824 53.851 52.037 -0.017 0.000 0.611 71 A CB -1.428 17.613 19.000 0.068 0.000 0.835 71 A HN 0.236 nan 8.150 nan 0.000 0.443 72 V N 0.157 120.047 119.914 -0.041 0.000 2.453 72 V HA -0.286 3.870 4.120 0.059 0.000 0.252 72 V C 2.977 179.031 176.094 -0.067 0.000 1.068 72 V CA 1.963 64.238 62.300 -0.041 0.000 1.070 72 V CB -1.159 30.659 31.823 -0.008 0.000 0.664 72 V HN 0.629 nan 8.190 nan 0.000 0.461 73 A N 0.106 122.871 122.820 -0.093 0.000 1.898 73 A HA -0.143 4.212 4.320 0.059 0.000 0.216 73 A C 2.168 179.668 177.584 -0.140 0.000 1.181 73 A CA 1.290 53.263 52.037 -0.106 0.000 0.620 73 A CB -0.328 18.602 19.000 -0.117 0.000 0.819 73 A HN 0.553 nan 8.150 nan 0.000 0.442 74 R N -0.824 119.551 120.500 -0.207 0.000 2.391 74 R HA 0.287 4.662 4.340 0.059 0.000 0.249 74 R C 0.868 177.083 176.300 -0.142 0.000 0.957 74 R CA 0.385 56.359 56.100 -0.210 0.000 1.093 74 R CB -0.179 29.913 30.300 -0.346 0.000 1.156 74 R HN 0.579 nan 8.270 nan 0.000 0.526 75 G N 1.762 110.497 108.800 -0.108 0.000 2.305 75 G HA2 -0.282 3.713 3.960 0.059 0.000 0.287 75 G HA3 -0.282 3.713 3.960 0.059 0.000 0.287 75 G C 0.043 174.895 174.900 -0.081 0.000 1.036 75 G CA 0.139 45.190 45.100 -0.082 0.000 0.887 75 G HN 0.315 nan 8.290 nan 0.000 0.505 76 I N 0.182 120.704 120.570 -0.080 0.000 2.525 76 I HA 0.596 4.802 4.170 0.059 0.000 0.301 76 I C 1.154 177.231 176.117 -0.067 0.000 0.992 76 I CA -0.644 60.622 61.300 -0.057 0.000 1.162 76 I CB 1.869 39.859 38.000 -0.016 0.000 1.332 76 I HN 0.162 nan 8.210 nan 0.000 0.458 77 G N 3.882 112.618 108.800 -0.106 0.000 2.448 77 G HA2 0.540 4.535 3.960 0.059 0.000 0.285 77 G HA3 0.540 4.535 3.960 0.059 0.000 0.285 77 G C -0.853 174.064 174.900 0.029 0.000 1.176 77 G CA -0.254 44.751 45.100 -0.158 0.000 0.852 77 G HN 0.344 nan 8.290 nan 0.000 0.530 78 V N 1.926 121.933 119.914 0.154 0.000 2.531 78 V HA 0.463 4.619 4.120 0.059 0.000 0.301 78 V C -0.048 176.045 176.094 -0.002 0.000 1.034 78 V CA -0.840 61.493 62.300 0.055 0.000 0.865 78 V CB 1.717 33.487 31.823 -0.088 0.000 0.995 78 V HN 0.757 nan 8.190 nan 0.000 0.424 79 R N 2.659 123.059 120.500 -0.166 0.000 2.338 79 R HA 0.610 4.985 4.340 0.059 0.000 0.317 79 R C 0.342 176.303 176.300 -0.564 0.000 0.968 79 R CA -0.483 55.372 56.100 -0.409 0.000 0.849 79 R CB 1.914 32.010 30.300 -0.340 0.000 1.128 79 R HN 0.886 nan 8.270 nan 0.000 0.448 80 G N 1.494 109.669 108.800 -1.042 0.000 2.353 80 G HA2 0.088 4.084 3.960 0.059 0.000 0.284 80 G HA3 0.088 4.084 3.960 0.059 0.000 0.284 80 G C -0.932 173.543 174.900 -0.708 0.000 1.172 80 G CA -0.164 43.893 45.100 -1.739 0.000 0.854 80 G HN 0.542 nan 8.290 nan 0.000 0.485 81 H N 1.576 120.468 119.070 -0.296 0.000 2.556 81 H HA 0.478 5.068 4.556 0.057 0.000 0.310 81 H C 0.490 175.979 175.328 0.268 0.000 1.057 81 H CA 0.360 56.430 56.048 0.037 0.000 1.264 81 H CB 0.624 30.402 29.762 0.027 0.000 1.404 81 H HN 0.730 nan 8.280 nan 0.000 0.462 82 T N 4.446 119.009 114.554 0.014 0.000 0.552 82 T HA -0.177 4.209 4.350 0.059 0.000 0.772 82 T C 0.715 175.440 174.700 0.041 0.000 0.992 82 T CA 1.097 63.115 62.100 -0.137 0.000 4.069 82 T CB -0.453 68.055 68.868 -0.600 0.000 2.298 82 T HN 0.731 nan 8.240 nan 0.000 0.397 83 L N 4.440 125.634 121.223 -0.048 0.000 2.388 83 L HA 0.315 4.691 4.340 0.059 0.000 0.209 83 L C 0.811 177.658 176.870 -0.039 0.000 1.061 83 L CA 0.244 55.044 54.840 -0.067 0.000 0.834 83 L CB 0.455 42.345 42.059 -0.281 0.000 1.029 83 L HN 0.492 nan 8.230 nan 0.000 0.473 84 V N -0.110 119.682 119.914 -0.203 0.000 2.350 84 V HA 0.325 4.480 4.120 0.059 0.000 0.285 84 V C -1.385 174.608 176.094 -0.168 0.000 1.014 84 V CA -0.465 61.538 62.300 -0.496 0.000 0.831 84 V CB 1.474 32.833 31.823 -0.775 0.000 1.000 84 V HN 0.212 nan 8.190 nan 0.000 0.433 85 W N 5.378 126.596 121.300 -0.137 0.000 3.296 85 W HA 0.472 5.161 4.660 0.048 0.000 0.314 85 W C 1.177 177.878 176.519 0.304 0.000 1.238 85 W CA -1.029 56.309 57.345 -0.012 0.000 1.193 85 W CB 1.296 30.682 29.460 -0.124 0.000 1.383 85 W HN 0.752 nan 8.180 nan 0.000 0.545 86 H N 0.979 120.108 119.070 0.097 0.000 2.423 86 H HA 0.059 4.650 4.556 0.058 0.000 0.297 86 H C -0.274 174.790 175.328 -0.440 0.000 1.075 86 H CA 1.046 57.051 56.048 -0.073 0.000 1.342 86 H CB -0.143 29.568 29.762 -0.085 0.000 1.395 86 H HN 0.339 nan 8.280 nan 0.000 0.530 87 N N 1.083 118.934 118.700 -1.416 0.000 2.463 87 N HA 0.018 4.793 4.740 0.059 0.000 0.270 87 N C -0.467 174.645 175.510 -0.662 0.000 1.205 87 N CA -0.375 51.950 53.050 -1.208 0.000 0.974 87 N CB 0.655 37.914 38.487 -2.046 0.000 1.197 87 N HN 0.178 nan 8.380 nan 0.000 0.504 88 Q N -0.558 119.033 119.800 -0.348 0.000 2.439 88 Q HA -0.198 4.178 4.340 0.059 0.000 0.325 88 Q C -1.138 174.831 176.000 -0.052 0.000 1.372 88 Q CA 0.538 56.286 55.803 -0.092 0.000 0.909 88 Q CB -1.524 27.265 28.738 0.084 0.000 1.167 88 Q HN 0.454 nan 8.270 nan 0.000 0.418 89 T N 1.487 115.922 114.554 -0.199 0.000 2.890 89 T HA 0.399 4.785 4.350 0.059 0.000 0.295 89 T C -2.220 172.134 174.700 -0.576 0.000 0.993 89 T CA -1.114 60.693 62.100 -0.488 0.000 0.979 89 T CB 1.606 70.178 68.868 -0.493 0.000 0.967 89 T HN 0.071 nan 8.240 nan 0.000 0.441 90 P HA 0.149 nan 4.420 nan 0.000 0.268 90 P C 0.803 177.668 177.300 -0.725 0.000 1.208 90 P CA -0.202 62.560 63.100 -0.563 0.000 0.777 90 P CB 0.709 32.170 31.700 -0.399 0.000 0.875 91 A N 4.204 126.814 122.820 -0.351 0.000 1.883 91 A HA -0.176 4.179 4.320 0.059 0.000 0.217 91 A C 2.138 179.545 177.584 -0.295 0.000 1.186 91 A CA 1.827 53.729 52.037 -0.224 0.000 0.624 91 A CB -1.831 17.121 19.000 -0.080 0.000 0.822 91 A HN 0.861 nan 8.150 nan 0.000 0.444 92 W N -0.710 120.450 121.300 -0.235 0.000 2.305 92 W HA -0.319 4.378 4.660 0.062 0.000 0.308 92 W C 1.705 178.022 176.519 -0.338 0.000 1.226 92 W CA 1.881 59.082 57.345 -0.239 0.000 1.253 92 W CB -1.314 28.011 29.460 -0.226 0.000 1.146 92 W HN 0.378 nan 8.180 nan 0.000 0.507 93 M N 1.140 119.858 119.600 -1.470 0.000 2.255 93 M HA -0.177 4.339 4.480 0.059 0.000 0.259 93 M C 1.320 177.014 176.300 -1.011 0.000 1.071 93 M CA 1.820 56.178 55.300 -1.570 0.000 1.074 93 M CB -0.921 30.262 32.600 -2.363 0.000 1.384 93 M HN 0.011 nan 8.290 nan 0.000 0.415 94 F N -0.664 118.941 119.950 -0.575 0.000 2.731 94 F HA 0.355 4.918 4.527 0.060 0.000 0.298 94 F C 0.650 176.298 175.800 -0.253 0.000 1.106 94 F CA -0.395 57.344 58.000 -0.435 0.000 1.329 94 F CB -0.224 38.483 39.000 -0.489 0.000 1.100 94 F HN 0.089 nan 8.300 nan 0.000 0.592 95 E N 0.280 120.460 120.200 -0.033 0.000 2.239 95 E HA 0.353 4.739 4.350 0.059 0.000 0.261 95 E C -0.784 175.824 176.600 0.013 0.000 1.016 95 E CA -0.809 55.589 56.400 -0.004 0.000 0.882 95 E CB 1.008 30.710 29.700 0.003 0.000 1.190 95 E HN 0.071 nan 8.360 nan 0.000 0.415 96 D N -0.551 119.856 120.400 0.012 0.000 2.650 96 D HA 0.410 5.085 4.640 0.059 0.000 0.255 96 D C 0.513 176.825 176.300 0.019 0.000 1.135 96 D CA -0.556 53.455 54.000 0.018 0.000 1.099 96 D CB 0.273 41.080 40.800 0.011 0.000 1.273 96 D HN 0.350 nan 8.370 nan 0.000 0.628 97 A N -0.070 122.761 122.820 0.018 0.000 1.883 97 A HA -0.130 4.225 4.320 0.059 0.000 0.217 97 A C 1.922 179.511 177.584 0.009 0.000 1.186 97 A CA 2.482 54.528 52.037 0.015 0.000 0.624 97 A CB -1.346 17.663 19.000 0.015 0.000 0.822 97 A HN 0.683 nan 8.150 nan 0.000 0.444 98 S N -1.680 114.023 115.700 0.005 0.000 2.701 98 S HA 0.384 4.889 4.470 0.059 0.000 0.220 98 S C 1.310 175.908 174.600 -0.003 0.000 0.954 98 S CA 0.987 59.187 58.200 0.001 0.000 0.936 98 S CB -0.450 62.750 63.200 -0.001 0.000 0.777 98 S HN 1.992 nan 8.310 nan 0.000 0.518 99 G N -0.022 108.777 108.800 -0.001 0.000 2.176 99 G HA2 -0.143 3.852 3.960 0.059 0.000 0.253 99 G HA3 -0.143 3.852 3.960 0.059 0.000 0.253 99 G C 0.481 175.372 174.900 -0.015 0.000 0.979 99 G CA -0.134 44.962 45.100 -0.007 0.000 0.641 99 G HN 1.059 nan 8.290 nan 0.000 0.530 100 G N -0.429 108.364 108.800 -0.013 0.000 2.563 100 G HA2 0.650 4.646 3.960 0.059 0.000 0.283 100 G HA3 0.650 4.646 3.960 0.059 0.000 0.283 100 G C 0.599 175.485 174.900 -0.024 0.000 1.309 100 G CA 0.709 45.797 45.100 -0.020 0.000 1.022 100 G HN 1.328 nan 8.290 nan 0.000 0.501 101 T N -2.096 112.438 114.554 -0.033 0.000 2.897 101 T HA 0.585 4.971 4.350 0.059 0.000 0.294 101 T C 0.469 175.157 174.700 -0.020 0.000 1.004 101 T CA 0.025 62.102 62.100 -0.039 0.000 1.106 101 T CB 1.327 70.159 68.868 -0.060 0.000 0.949 101 T HN 0.958 nan 8.240 nan 0.000 0.520 102 A N 2.961 125.773 122.820 -0.014 0.000 2.386 102 A HA 0.565 4.921 4.320 0.059 0.000 0.248 102 A C 0.934 178.519 177.584 0.001 0.000 1.082 102 A CA -0.466 51.569 52.037 -0.003 0.000 0.789 102 A CB -0.205 18.789 19.000 -0.011 0.000 1.025 102 A HN 1.286 nan 8.150 nan 0.000 0.490 103 S N 0.902 116.610 115.700 0.013 0.000 2.645 103 S HA 0.297 4.802 4.470 0.059 0.000 0.266 103 S C 1.169 175.788 174.600 0.032 0.000 1.258 103 S CA -0.037 58.175 58.200 0.019 0.000 0.990 103 S CB 0.821 64.035 63.200 0.023 0.000 0.967 103 S HN 0.826 nan 8.310 nan 0.000 0.556 104 R N 0.207 120.730 120.500 0.039 0.000 2.127 104 R HA -0.135 4.241 4.340 0.059 0.000 0.238 104 R C 1.313 177.652 176.300 0.066 0.000 1.134 104 R CA 1.737 57.872 56.100 0.058 0.000 0.975 104 R CB -0.349 29.986 30.300 0.058 0.000 0.865 104 R HN 0.743 nan 8.270 nan 0.000 0.447 105 E N 0.289 120.522 120.200 0.056 0.000 2.046 105 E HA -0.104 4.281 4.350 0.059 0.000 0.190 105 E C 1.975 178.615 176.600 0.067 0.000 0.982 105 E CA 1.537 57.974 56.400 0.060 0.000 0.800 105 E CB -0.185 29.545 29.700 0.050 0.000 0.756 105 E HN 0.343 nan 8.360 nan 0.000 0.449 106 M N -0.437 119.197 119.600 0.058 0.000 2.080 106 M HA -0.173 4.343 4.480 0.059 0.000 0.260 106 M C 2.040 178.382 176.300 0.070 0.000 1.068 106 M CA 1.210 56.547 55.300 0.062 0.000 1.109 106 M CB -0.276 32.351 32.600 0.046 0.000 1.342 106 M HN 0.122 nan 8.290 nan 0.000 0.405 107 M N 0.293 119.929 119.600 0.060 0.000 2.080 107 M HA -0.176 4.339 4.480 0.059 0.000 0.260 107 M C 2.236 178.616 176.300 0.132 0.000 1.068 107 M CA 1.862 57.206 55.300 0.074 0.000 1.109 107 M CB -1.290 31.359 32.600 0.082 0.000 1.342 107 M HN 0.343 nan 8.290 nan 0.000 0.405 108 L N -0.844 120.454 121.223 0.125 0.000 2.046 108 L HA -0.216 4.160 4.340 0.059 0.000 0.208 108 L C 2.511 179.461 176.870 0.132 0.000 1.077 108 L CA 1.075 55.995 54.840 0.133 0.000 0.747 108 L CB -0.688 41.436 42.059 0.108 0.000 0.896 108 L HN 0.282 nan 8.230 nan 0.000 0.432 109 S N -0.373 115.399 115.700 0.121 0.000 2.356 109 S HA -0.149 4.357 4.470 0.059 0.000 0.223 109 S C 2.020 176.721 174.600 0.168 0.000 1.032 109 S CA 1.123 59.400 58.200 0.129 0.000 1.005 109 S CB -0.227 63.042 63.200 0.115 0.000 0.867 109 S HN 0.357 nan 8.310 nan 0.000 0.449 110 R N 0.476 121.084 120.500 0.179 0.000 2.073 110 R HA -0.038 4.337 4.340 0.059 0.000 0.234 110 R C 2.359 178.831 176.300 0.286 0.000 1.134 110 R CA 1.195 57.439 56.100 0.241 0.000 0.952 110 R CB -0.654 29.757 30.300 0.186 0.000 0.850 110 R HN 0.258 nan 8.270 nan 0.000 0.433 111 L N 1.695 123.072 121.223 0.256 0.000 2.046 111 L HA -0.182 4.193 4.340 0.059 0.000 0.208 111 L C 2.227 179.234 176.870 0.228 0.000 1.077 111 L CA 1.882 56.895 54.840 0.289 0.000 0.747 111 L CB -0.490 41.744 42.059 0.292 0.000 0.896 111 L HN -0.072 nan 8.230 nan 0.000 0.432 112 K N -0.224 120.282 120.400 0.177 0.000 2.032 112 K HA -0.210 4.146 4.320 0.059 0.000 0.209 112 K C 2.066 178.745 176.600 0.131 0.000 1.048 112 K CA 2.032 58.396 56.287 0.127 0.000 0.927 112 K CB -0.420 32.145 32.500 0.109 0.000 0.712 112 K HN 0.579 nan 8.250 nan 0.000 0.441 113 Q N -1.326 118.585 119.800 0.184 0.000 2.224 113 Q HA -0.175 4.201 4.340 0.059 0.000 0.203 113 Q C 1.988 178.125 176.000 0.229 0.000 0.970 113 Q CA 1.554 57.471 55.803 0.190 0.000 0.865 113 Q CB -0.242 28.643 28.738 0.246 0.000 0.922 113 Q HN 0.570 nan 8.270 nan 0.000 0.445 114 H N 1.057 120.246 119.070 0.200 0.000 2.276 114 H HA -0.099 4.492 4.556 0.059 0.000 0.301 114 H C 1.885 177.230 175.328 0.028 0.000 1.073 114 H CA 1.593 57.742 56.048 0.168 0.000 1.311 114 H CB 0.018 29.803 29.762 0.038 0.000 1.379 114 H HN 0.055 nan 8.280 nan 0.000 0.494 115 I N 1.324 121.900 120.570 0.011 0.000 2.151 115 I HA -0.292 3.913 4.170 0.059 0.000 0.243 115 I C 1.842 177.862 176.117 -0.162 0.000 1.080 115 I CA 1.541 62.757 61.300 -0.140 0.000 1.339 115 I CB -1.116 36.831 38.000 -0.088 0.000 1.039 115 I HN 0.445 nan 8.210 nan 0.000 0.409 116 D N 0.615 120.964 120.400 -0.084 0.000 2.104 116 D HA -0.151 4.524 4.640 0.059 0.000 0.194 116 D C 2.145 178.355 176.300 -0.150 0.000 0.994 116 D CA 2.003 55.947 54.000 -0.093 0.000 0.830 116 D CB -0.230 40.540 40.800 -0.049 0.000 0.959 116 D HN 0.331 nan 8.370 nan 0.000 0.452 117 T N 0.866 115.315 114.554 -0.174 0.000 2.708 117 T HA -0.089 4.296 4.350 0.059 0.000 0.266 117 T C 2.310 176.849 174.700 -0.269 0.000 1.037 117 T CA 0.986 62.919 62.100 -0.278 0.000 1.146 117 T CB -0.315 68.307 68.868 -0.411 0.000 0.865 117 T HN -0.021 nan 8.240 nan 0.000 0.435 118 V N 1.015 120.824 119.914 -0.174 0.000 2.255 118 V HA -0.083 4.073 4.120 0.059 0.000 0.243 118 V C 2.690 178.786 176.094 0.003 0.000 1.038 118 V CA 1.172 63.452 62.300 -0.033 0.000 1.008 118 V CB -0.770 30.965 31.823 -0.147 0.000 0.645 118 V HN 0.277 nan 8.190 nan 0.000 0.449 119 V N 1.167 120.997 119.914 -0.141 0.000 2.427 119 V HA -0.116 4.039 4.120 0.059 0.000 0.248 119 V C 2.605 178.708 176.094 0.015 0.000 1.051 119 V CA 2.045 64.318 62.300 -0.046 0.000 1.048 119 V CB -1.305 30.361 31.823 -0.262 0.000 0.666 119 V HN 0.619 nan 8.190 nan 0.000 0.456 120 G N -0.478 108.258 108.800 -0.107 0.000 2.422 120 G HA2 -0.246 3.749 3.960 0.059 0.000 0.218 120 G HA3 -0.246 3.749 3.960 0.059 0.000 0.218 120 G C 1.709 176.485 174.900 -0.207 0.000 1.140 120 G CA 0.680 45.703 45.100 -0.128 0.000 0.775 120 G HN 0.417 nan 8.290 nan 0.000 0.545 121 R N -0.681 119.583 120.500 -0.393 0.000 2.096 121 R HA -0.073 4.302 4.340 0.059 0.000 0.235 121 R C 0.912 176.837 176.300 -0.625 0.000 1.127 121 R CA 1.064 56.754 56.100 -0.683 0.000 0.968 121 R CB -0.197 29.353 30.300 -1.250 0.000 0.861 121 R HN 0.459 nan 8.270 nan 0.000 0.440 122 Y N 0.501 120.781 120.300 -0.034 0.000 2.708 122 Y HA 0.294 4.880 4.550 0.059 0.000 0.287 122 Y C -0.107 175.832 175.900 0.064 0.000 1.145 122 Y CA -0.561 57.554 58.100 0.025 0.000 1.249 122 Y CB -0.038 38.470 38.460 0.080 0.000 1.152 122 Y HN -0.177 nan 8.280 nan 0.000 0.532 123 K N 1.747 122.208 120.400 0.100 0.000 2.472 123 K HA -0.104 4.251 4.320 0.059 0.000 0.280 123 K C 0.053 176.702 176.600 0.083 0.000 1.028 123 K CA 0.945 57.284 56.287 0.086 0.000 1.045 123 K CB 0.102 32.609 32.500 0.011 0.000 0.902 123 K HN 0.436 nan 8.250 nan 0.000 0.478 124 D N 2.192 122.651 120.400 0.098 0.000 2.946 124 D HA -0.201 4.475 4.640 0.059 0.000 0.202 124 D C 0.535 176.890 176.300 0.091 0.000 1.068 124 D CA 1.480 55.529 54.000 0.081 0.000 1.011 124 D CB -0.429 40.400 40.800 0.047 0.000 1.105 124 D HN 0.732 nan 8.370 nan 0.000 0.425 125 Q N -0.359 119.512 119.800 0.117 0.000 2.423 125 Q HA 0.285 4.660 4.340 0.059 0.000 0.231 125 Q C 1.079 177.144 176.000 0.107 0.000 0.894 125 Q CA 0.253 56.120 55.803 0.106 0.000 0.938 125 Q CB 1.410 30.224 28.738 0.127 0.000 1.079 125 Q HN 0.316 nan 8.270 nan 0.000 0.552 126 I N 2.211 122.854 120.570 0.121 0.000 2.304 126 I HA 0.015 4.221 4.170 0.059 0.000 0.291 126 I C 0.459 176.656 176.117 0.133 0.000 1.018 126 I CA -0.458 60.871 61.300 0.048 0.000 1.260 126 I CB 0.755 38.673 38.000 -0.137 0.000 1.390 126 I HN 0.244 nan 8.210 nan 0.000 0.475 127 Y N 5.890 126.185 120.300 -0.007 0.000 2.457 127 Y HA 0.478 5.064 4.550 0.060 0.000 0.292 127 Y C 0.494 176.470 175.900 0.127 0.000 1.125 127 Y CA -0.237 57.902 58.100 0.065 0.000 1.254 127 Y CB -0.186 38.311 38.460 0.062 0.000 1.012 127 Y HN 0.389 nan 8.280 nan 0.000 0.555 128 A N -1.046 121.441 122.820 -0.555 0.000 2.486 128 A HA 0.555 4.911 4.320 0.059 0.000 0.300 128 A C -1.871 175.544 177.584 -0.281 0.000 1.048 128 A CA -0.621 51.181 52.037 -0.391 0.000 0.696 128 A CB 0.555 19.084 19.000 -0.785 0.000 1.278 128 A HN 0.400 nan 8.150 nan 0.000 0.405 129 W N 0.490 121.784 121.300 -0.009 0.000 2.864 129 W HA 0.528 5.222 4.660 0.057 0.000 0.343 129 W C -1.026 175.514 176.519 0.035 0.000 1.109 129 W CA -0.237 57.109 57.345 0.003 0.000 1.192 129 W CB 2.280 31.760 29.460 0.032 0.000 1.426 129 W HN 0.578 nan 8.180 nan 0.000 0.529 130 D N 2.680 123.354 120.400 0.456 0.000 2.493 130 D HA 0.145 4.821 4.640 0.059 0.000 0.235 130 D C 1.019 177.390 176.300 0.118 0.000 1.117 130 D CA 0.012 54.145 54.000 0.223 0.000 0.930 130 D CB 1.371 42.261 40.800 0.149 0.000 1.010 130 D HN 0.057 nan 8.370 nan 0.000 0.514 131 V N 1.149 121.025 119.914 -0.064 0.000 2.233 131 V HA -0.142 4.014 4.120 0.059 0.000 0.247 131 V C 1.132 177.013 176.094 -0.355 0.000 1.050 131 V CA 1.140 63.205 62.300 -0.392 0.000 1.010 131 V CB -0.054 31.167 31.823 -1.002 0.000 0.637 131 V HN 0.265 nan 8.190 nan 0.000 0.444 132 V N 0.828 120.563 119.914 -0.298 0.000 2.495 132 V HA 0.469 4.624 4.120 0.059 0.000 0.298 132 V C -0.634 175.377 176.094 -0.138 0.000 1.031 132 V CA -0.650 61.582 62.300 -0.114 0.000 0.871 132 V CB 1.585 33.468 31.823 0.100 0.000 0.988 132 V HN 0.486 nan 8.190 nan 0.000 0.432 133 N N 2.567 121.187 118.700 -0.133 0.000 2.342 133 N HA 0.374 5.149 4.740 0.059 0.000 0.293 133 N C -0.446 175.053 175.510 -0.018 0.000 1.026 133 N CA -0.446 52.433 53.050 -0.285 0.000 0.857 133 N CB 1.107 39.221 38.487 -0.622 0.000 1.256 133 N HN 0.737 nan 8.380 nan 0.000 0.484 134 E N 1.281 121.470 120.200 -0.019 0.000 2.291 134 E HA -0.245 4.141 4.350 0.059 0.000 0.181 134 E C -0.247 176.630 176.600 0.462 0.000 1.480 134 E CA 0.569 57.145 56.400 0.294 0.000 0.674 134 E CB -1.212 28.826 29.700 0.564 0.000 1.108 134 E HN 0.614 nan 8.360 nan 0.000 0.357 135 A N 1.012 124.118 122.820 0.475 0.000 2.115 135 A HA 0.225 4.580 4.320 0.059 0.000 0.211 135 A C 0.864 178.631 177.584 0.306 0.000 1.169 135 A CA 0.075 52.386 52.037 0.458 0.000 0.787 135 A CB 0.455 19.729 19.000 0.456 0.000 0.858 135 A HN 0.359 nan 8.150 nan 0.000 0.474 136 I N 0.871 121.602 120.570 0.268 0.000 2.519 136 I HA 0.131 4.337 4.170 0.059 0.000 0.287 136 I C 0.600 176.782 176.117 0.108 0.000 1.047 136 I CA -0.445 60.942 61.300 0.144 0.000 1.381 136 I CB 0.814 38.885 38.000 0.117 0.000 1.417 136 I HN 0.151 nan 8.210 nan 0.000 0.540 137 E N 3.766 124.012 120.200 0.077 0.000 2.409 137 E HA -0.032 4.353 4.350 0.059 0.000 0.257 137 E C -0.263 176.356 176.600 0.032 0.000 1.150 137 E CA 0.310 56.745 56.400 0.058 0.000 0.942 137 E CB 0.736 30.463 29.700 0.046 0.000 0.979 137 E HN 0.453 nan 8.360 nan 0.000 0.447 138 D N 1.193 121.616 120.400 0.037 0.000 2.462 138 D HA 0.034 4.710 4.640 0.059 0.000 0.221 138 D C -0.518 175.805 176.300 0.039 0.000 1.173 138 D CA -0.082 53.936 54.000 0.030 0.000 0.831 138 D CB 0.326 41.166 40.800 0.066 0.000 1.001 138 D HN 0.008 nan 8.370 nan 0.000 0.499 139 K N 0.240 120.660 120.400 0.034 0.000 2.449 139 K HA 0.248 4.604 4.320 0.059 0.000 0.257 139 K C 1.052 177.667 176.600 0.025 0.000 0.989 139 K CA -0.219 56.086 56.287 0.030 0.000 0.916 139 K CB 0.720 33.236 32.500 0.026 0.000 1.136 139 K HN -0.301 nan 8.250 nan 0.000 0.439 140 T N 2.057 116.625 114.554 0.023 0.000 2.719 140 T HA -0.278 4.107 4.350 0.059 0.000 0.254 140 T C 0.635 175.346 174.700 0.018 0.000 1.106 140 T CA 2.464 64.576 62.100 0.020 0.000 1.146 140 T CB -0.379 68.500 68.868 0.017 0.000 0.839 140 T HN 0.846 nan 8.240 nan 0.000 0.473 141 D N 0.428 120.838 120.400 0.016 0.000 2.434 141 D HA 0.218 4.894 4.640 0.059 0.000 0.232 141 D C -0.507 175.802 176.300 0.015 0.000 1.166 141 D CA -0.033 53.975 54.000 0.014 0.000 0.830 141 D CB -0.051 40.755 40.800 0.011 0.000 0.960 141 D HN 0.269 nan 8.370 nan 0.000 0.497 142 L N 1.044 122.278 121.223 0.019 0.000 2.439 142 L HA 0.248 4.624 4.340 0.059 0.000 0.270 142 L C 0.954 177.840 176.870 0.025 0.000 0.972 142 L CA -0.768 54.084 54.840 0.021 0.000 0.836 142 L CB 1.985 44.057 42.059 0.022 0.000 1.255 142 L HN -0.240 nan 8.230 nan 0.000 0.404 143 I N 1.214 121.799 120.570 0.024 0.000 2.404 143 I HA 0.118 4.323 4.170 0.059 0.000 0.231 143 I C 0.955 177.094 176.117 0.036 0.000 1.064 143 I CA 0.860 62.174 61.300 0.023 0.000 1.383 143 I CB -0.291 37.715 38.000 0.011 0.000 1.171 143 I HN 0.457 nan 8.210 nan 0.000 0.422 144 M N 2.101 121.726 119.600 0.042 0.000 2.188 144 M HA 0.136 4.652 4.480 0.059 0.000 0.354 144 M C 0.551 176.906 176.300 0.092 0.000 1.342 144 M CA 0.121 55.466 55.300 0.074 0.000 1.117 144 M CB -0.295 32.354 32.600 0.081 0.000 1.670 144 M HN 0.181 nan 8.290 nan 0.000 0.466 145 R N 2.718 123.294 120.500 0.126 0.000 2.421 145 R HA -0.030 4.346 4.340 0.059 0.000 0.305 145 R C -0.303 176.053 176.300 0.094 0.000 1.039 145 R CA -0.146 56.016 56.100 0.103 0.000 1.003 145 R CB 0.268 30.650 30.300 0.136 0.000 0.959 145 R HN 0.571 nan 8.270 nan 0.000 0.427 146 D N 4.146 124.567 120.400 0.036 0.000 2.356 146 D HA -0.020 4.655 4.640 0.059 0.000 0.272 146 D C -0.706 175.575 176.300 -0.033 0.000 1.337 146 D CA 0.537 54.543 54.000 0.010 0.000 0.970 146 D CB 0.440 41.230 40.800 -0.018 0.000 1.092 146 D HN 0.635 nan 8.370 nan 0.000 0.516 147 T N 0.066 114.613 114.554 -0.011 0.000 2.883 147 T HA 0.346 4.732 4.350 0.059 0.000 0.296 147 T C 1.158 175.742 174.700 -0.194 0.000 1.117 147 T CA -0.916 61.132 62.100 -0.088 0.000 1.006 147 T CB 1.594 70.493 68.868 0.052 0.000 1.191 147 T HN 0.166 nan 8.240 nan 0.000 0.508 148 K N -0.104 120.030 120.400 -0.443 0.000 2.211 148 K HA -0.091 4.265 4.320 0.059 0.000 0.204 148 K C 1.451 177.760 176.600 -0.485 0.000 1.047 148 K CA 1.622 57.505 56.287 -0.673 0.000 0.935 148 K CB -0.189 31.407 32.500 -1.506 0.000 0.728 148 K HN 0.660 nan 8.250 nan 0.000 0.452 149 W N 0.841 121.936 121.300 -0.342 0.000 2.355 149 W HA -0.170 4.523 4.660 0.055 0.000 0.309 149 W C 2.068 178.328 176.519 -0.431 0.000 1.206 149 W CA 0.053 57.139 57.345 -0.431 0.000 1.284 149 W CB -0.419 28.517 29.460 -0.873 0.000 1.145 149 W HN 0.045 nan 8.180 nan 0.000 0.502 150 L N 0.846 122.021 121.223 -0.081 0.000 2.056 150 L HA -0.105 4.271 4.340 0.059 0.000 0.207 150 L C 2.359 179.283 176.870 0.089 0.000 1.078 150 L CA 1.850 56.792 54.840 0.169 0.000 0.749 150 L CB -0.798 41.403 42.059 0.238 0.000 0.901 150 L HN -0.098 nan 8.230 nan 0.000 0.433 151 R N -0.918 119.572 120.500 -0.017 0.000 2.055 151 R HA -0.038 4.337 4.340 0.059 0.000 0.228 151 R C 2.218 178.498 176.300 -0.033 0.000 1.143 151 R CA 1.681 57.757 56.100 -0.040 0.000 0.945 151 R CB -0.597 29.639 30.300 -0.107 0.000 0.841 151 R HN 0.344 nan 8.270 nan 0.000 0.429 152 L N 0.569 121.747 121.223 -0.074 0.000 2.109 152 L HA -0.083 4.292 4.340 0.059 0.000 0.207 152 L C 2.470 179.356 176.870 0.026 0.000 1.086 152 L CA 0.831 55.648 54.840 -0.040 0.000 0.760 152 L CB -0.309 41.708 42.059 -0.070 0.000 0.910 152 L HN 0.209 nan 8.230 nan 0.000 0.437 153 L N -1.008 120.257 121.223 0.070 0.000 2.117 153 L HA 0.299 4.674 4.340 0.059 0.000 0.200 153 L C 0.723 177.680 176.870 0.145 0.000 1.110 153 L CA 0.908 55.831 54.840 0.139 0.000 0.774 153 L CB 0.331 42.535 42.059 0.242 0.000 0.934 153 L HN 0.280 nan 8.230 nan 0.000 0.456 154 G N -1.411 107.506 108.800 0.194 0.000 2.358 154 G HA2 0.013 4.009 3.960 0.059 0.000 0.303 154 G HA3 0.013 4.009 3.960 0.059 0.000 0.303 154 G C -0.212 174.847 174.900 0.265 0.000 1.537 154 G CA 0.024 45.233 45.100 0.182 0.000 0.928 154 G HN 0.380 nan 8.290 nan 0.000 0.656 155 E N -0.385 119.925 120.200 0.182 0.000 2.396 155 E HA -0.134 4.252 4.350 0.059 0.000 0.200 155 E C 0.910 177.555 176.600 0.076 0.000 1.023 155 E CA 1.344 57.838 56.400 0.156 0.000 0.857 155 E CB -0.033 29.714 29.700 0.079 0.000 0.775 155 E HN 0.480 nan 8.360 nan 0.000 0.525 156 D N 0.844 121.302 120.400 0.097 0.000 2.434 156 D HA -0.104 4.572 4.640 0.059 0.000 0.232 156 D C 1.148 177.503 176.300 0.092 0.000 1.166 156 D CA -0.441 53.586 54.000 0.045 0.000 0.830 156 D CB -0.429 40.401 40.800 0.051 0.000 0.960 156 D HN 0.498 nan 8.370 nan 0.000 0.497 157 Y N -0.455 119.894 120.300 0.080 0.000 2.373 157 Y HA 0.082 4.666 4.550 0.056 0.000 0.293 157 Y C 1.493 177.418 175.900 0.043 0.000 1.129 157 Y CA 0.244 58.396 58.100 0.087 0.000 1.226 157 Y CB -0.509 38.042 38.460 0.152 0.000 1.000 157 Y HN -0.076 nan 8.280 nan 0.000 0.549 158 L N -0.008 120.998 121.223 -0.362 0.000 2.072 158 L HA -0.109 4.267 4.340 0.059 0.000 0.205 158 L C 2.560 179.490 176.870 0.100 0.000 1.079 158 L CA 1.028 55.775 54.840 -0.155 0.000 0.752 158 L CB -0.829 41.111 42.059 -0.198 0.000 0.906 158 L HN 0.176 nan 8.230 nan 0.000 0.436 159 V N -0.709 119.227 119.914 0.038 0.000 2.255 159 V HA -0.317 3.838 4.120 0.059 0.000 0.247 159 V C 2.621 178.771 176.094 0.094 0.000 1.051 159 V CA 1.582 63.923 62.300 0.068 0.000 1.018 159 V CB -0.609 31.219 31.823 0.007 0.000 0.641 159 V HN 0.488 nan 8.190 nan 0.000 0.445 160 Q N -0.047 119.801 119.800 0.081 0.000 2.045 160 Q HA -0.235 4.140 4.340 0.059 0.000 0.206 160 Q C 2.468 178.502 176.000 0.057 0.000 0.991 160 Q CA 2.171 58.022 55.803 0.081 0.000 0.851 160 Q CB -0.913 27.891 28.738 0.110 0.000 0.911 160 Q HN 0.650 nan 8.270 nan 0.000 0.418 161 A N 0.707 123.541 122.820 0.024 0.000 1.859 161 A HA -0.201 4.154 4.320 0.059 0.000 0.217 161 A C 1.983 179.483 177.584 -0.140 0.000 1.198 161 A CA 1.727 53.700 52.037 -0.106 0.000 0.629 161 A CB -1.099 17.767 19.000 -0.223 0.000 0.830 161 A HN 0.300 nan 8.150 nan 0.000 0.446 162 F N 0.728 120.655 119.950 -0.039 0.000 2.250 162 F HA -0.173 4.388 4.527 0.057 0.000 0.301 162 F C 2.319 178.110 175.800 -0.015 0.000 1.077 162 F CA 1.534 59.505 58.000 -0.048 0.000 1.348 162 F CB -0.334 38.611 39.000 -0.091 0.000 1.040 162 F HN 0.252 nan 8.300 nan 0.000 0.509 163 N N -0.143 118.646 118.700 0.150 0.000 2.173 163 N HA -0.105 4.671 4.740 0.059 0.000 0.184 163 N C 1.951 177.523 175.510 0.103 0.000 1.025 163 N CA 1.337 54.451 53.050 0.106 0.000 0.852 163 N CB -0.540 37.987 38.487 0.066 0.000 0.998 163 N HN 0.263 nan 8.380 nan 0.000 0.427 164 M N 0.880 120.516 119.600 0.058 0.000 2.080 164 M HA -0.111 4.405 4.480 0.059 0.000 0.260 164 M C 2.311 178.619 176.300 0.013 0.000 1.068 164 M CA 1.679 56.999 55.300 0.034 0.000 1.109 164 M CB -0.415 32.194 32.600 0.014 0.000 1.342 164 M HN 0.129 nan 8.290 nan 0.000 0.405 165 A N -0.415 122.389 122.820 -0.027 0.000 1.873 165 A HA -0.261 4.095 4.320 0.059 0.000 0.218 165 A C 2.053 179.655 177.584 0.030 0.000 1.193 165 A CA 1.999 53.991 52.037 -0.074 0.000 0.629 165 A CB -1.432 17.481 19.000 -0.145 0.000 0.826 165 A HN 0.594 nan 8.150 nan 0.000 0.447 166 H N -0.264 118.833 119.070 0.044 0.000 2.518 166 H HA -0.076 4.515 4.556 0.059 0.000 0.292 166 H C 1.764 177.131 175.328 0.065 0.000 1.068 166 H CA 1.676 57.781 56.048 0.095 0.000 1.275 166 H CB 0.108 29.944 29.762 0.124 0.000 1.375 166 H HN 0.637 nan 8.280 nan 0.000 0.563 167 E N -0.313 119.953 120.200 0.110 0.000 2.140 167 E HA -0.003 4.382 4.350 0.059 0.000 0.191 167 E C 2.351 178.949 176.600 -0.004 0.000 0.973 167 E CA 0.534 56.972 56.400 0.063 0.000 0.829 167 E CB 0.061 29.802 29.700 0.068 0.000 0.781 167 E HN 0.459 nan 8.360 nan 0.000 0.466 168 A N 1.193 124.001 122.820 -0.021 0.000 1.972 168 A HA -0.145 4.211 4.320 0.059 0.000 0.219 168 A C 1.006 178.570 177.584 -0.034 0.000 1.169 168 A CA 1.354 53.365 52.037 -0.042 0.000 0.635 168 A CB 0.171 19.127 19.000 -0.075 0.000 0.810 168 A HN 0.126 nan 8.150 nan 0.000 0.446 169 D N -2.183 118.194 120.400 -0.039 0.000 2.634 169 D HA 0.140 4.816 4.640 0.059 0.000 0.236 169 D C -2.778 173.457 176.300 -0.108 0.000 1.323 169 D CA -1.069 52.917 54.000 -0.024 0.000 0.884 169 D CB 0.905 41.742 40.800 0.062 0.000 1.496 169 D HN 0.036 nan 8.370 nan 0.000 0.525 170 P HA 0.084 nan 4.420 nan 0.000 0.269 170 P C 0.307 177.460 177.300 -0.246 0.000 1.376 170 P CA 0.168 62.982 63.100 -0.476 0.000 0.775 170 P CB 0.280 31.775 31.700 -0.340 0.000 1.345 171 N N -0.730 117.916 118.700 -0.090 0.000 2.210 171 N HA 0.107 4.882 4.740 0.059 0.000 0.203 171 N C 0.591 176.136 175.510 0.058 0.000 1.175 171 N CA -0.053 52.991 53.050 -0.011 0.000 0.894 171 N CB 0.743 39.242 38.487 0.019 0.000 1.041 171 N HN 0.097 nan 8.380 nan 0.000 0.506 172 A N 0.986 123.869 122.820 0.106 0.000 2.340 172 A HA 0.520 4.875 4.320 0.059 0.000 0.268 172 A C 0.037 177.798 177.584 0.295 0.000 1.100 172 A CA -0.261 51.903 52.037 0.212 0.000 0.803 172 A CB 0.305 19.484 19.000 0.298 0.000 1.043 172 A HN 0.179 nan 8.150 nan 0.000 0.488 173 L N 2.407 123.832 121.223 0.336 0.000 2.260 173 L HA 0.305 4.681 4.340 0.059 0.000 0.289 173 L C -0.670 176.536 176.870 0.560 0.000 1.057 173 L CA -0.056 55.075 54.840 0.485 0.000 0.811 173 L CB 0.532 42.846 42.059 0.424 0.000 1.184 173 L HN 0.534 nan 8.230 nan 0.000 0.429 174 L N 3.918 125.426 121.223 0.475 0.000 2.264 174 L HA 0.479 4.854 4.340 0.059 0.000 0.289 174 L C -0.512 176.530 176.870 0.288 0.000 1.044 174 L CA -0.266 54.797 54.840 0.372 0.000 0.807 174 L CB 0.441 42.681 42.059 0.302 0.000 1.192 174 L HN 0.340 nan 8.230 nan 0.000 0.425 175 F N 1.812 121.884 119.950 0.204 0.000 2.497 175 F HA 0.390 4.951 4.527 0.057 0.000 0.331 175 F C -0.166 175.806 175.800 0.288 0.000 1.060 175 F CA -0.809 57.274 58.000 0.138 0.000 0.989 175 F CB 1.184 40.169 39.000 -0.024 0.000 1.245 175 F HN 0.252 nan 8.300 nan 0.000 0.486 176 Y N 2.194 122.668 120.300 0.291 0.000 2.356 176 Y HA 0.418 5.001 4.550 0.055 0.000 0.334 176 Y C -0.751 175.205 175.900 0.093 0.000 0.958 176 Y CA -1.064 57.179 58.100 0.239 0.000 1.196 176 Y CB 0.508 39.040 38.460 0.120 0.000 1.137 176 Y HN 0.611 nan 8.280 nan 0.000 0.485 177 N N 4.327 122.649 118.700 -0.631 0.000 2.456 177 N HA 0.396 5.172 4.740 0.059 0.000 0.288 177 N C -1.645 173.509 175.510 -0.593 0.000 1.059 177 N CA 0.009 52.764 53.050 -0.492 0.000 0.946 177 N CB 0.859 39.162 38.487 -0.306 0.000 1.150 177 N HN 0.764 nan 8.380 nan 0.000 0.479 178 D N 0.140 120.348 120.400 -0.321 0.000 2.671 178 D HA 0.203 4.878 4.640 0.059 0.000 0.273 178 D C -1.441 174.878 176.300 0.032 0.000 1.264 178 D CA -0.337 53.587 54.000 -0.127 0.000 0.788 178 D CB 0.742 41.486 40.800 -0.093 0.000 1.324 178 D HN 0.400 nan 8.370 nan 0.000 0.424 179 Y N -0.252 120.063 120.300 0.025 0.000 2.602 179 Y HA 0.530 5.096 4.550 0.027 0.000 0.330 179 Y C 0.805 176.816 175.900 0.186 0.000 1.114 179 Y CA -0.921 57.248 58.100 0.115 0.000 1.182 179 Y CB 0.465 39.042 38.460 0.196 0.000 1.305 179 Y HN 0.612 nan 8.280 nan 0.000 0.502 180 N N -0.158 118.742 118.700 0.332 0.000 2.741 180 N HA -0.261 4.515 4.740 0.059 0.000 0.251 180 N C 0.855 176.475 175.510 0.184 0.000 1.112 180 N CA 0.690 53.882 53.050 0.235 0.000 0.750 180 N CB -0.267 38.273 38.487 0.087 0.000 1.119 180 N HN 0.893 nan 8.380 nan 0.000 0.561 181 E N 0.488 120.838 120.200 0.250 0.000 2.331 181 E HA -0.190 4.195 4.350 0.059 0.000 0.199 181 E C 1.423 178.200 176.600 0.295 0.000 1.008 181 E CA 1.953 58.533 56.400 0.300 0.000 0.843 181 E CB -0.323 29.575 29.700 0.330 0.000 0.761 181 E HN 0.622 nan 8.360 nan 0.000 0.507 182 T N -1.630 113.051 114.554 0.211 0.000 3.060 182 T HA -0.029 4.357 4.350 0.059 0.000 0.249 182 T C 0.634 175.337 174.700 0.005 0.000 1.079 182 T CA -0.053 62.079 62.100 0.053 0.000 1.013 182 T CB -0.082 68.731 68.868 -0.092 0.000 0.975 182 T HN 0.105 nan 8.240 nan 0.000 0.518 183 D N 2.813 123.244 120.400 0.051 0.000 2.358 183 D HA 0.089 4.764 4.640 0.059 0.000 0.258 183 D C -1.574 174.733 176.300 0.011 0.000 1.223 183 D CA -1.698 52.319 54.000 0.028 0.000 0.886 183 D CB 1.679 42.510 40.800 0.052 0.000 1.120 183 D HN 0.010 nan 8.370 nan 0.000 0.482 184 P HA -0.228 nan 4.420 nan 0.000 0.219 184 P C 1.483 178.775 177.300 -0.013 0.000 1.153 184 P CA 0.847 63.928 63.100 -0.031 0.000 0.865 184 P CB 0.322 32.002 31.700 -0.034 0.000 0.788 185 V N -0.285 119.632 119.914 0.005 0.000 2.273 185 V HA -0.186 3.970 4.120 0.059 0.000 0.242 185 V C 2.428 178.542 176.094 0.033 0.000 1.035 185 V CA 1.760 64.069 62.300 0.015 0.000 1.013 185 V CB -1.021 30.812 31.823 0.017 0.000 0.652 185 V HN 0.074 nan 8.190 nan 0.000 0.452 186 K N 0.104 120.529 120.400 0.042 0.000 2.211 186 K HA -0.181 4.175 4.320 0.059 0.000 0.203 186 K C 2.380 179.048 176.600 0.112 0.000 1.050 186 K CA 1.124 57.448 56.287 0.062 0.000 0.945 186 K CB -0.120 32.405 32.500 0.042 0.000 0.732 186 K HN 0.267 nan 8.250 nan 0.000 0.451 187 R N 0.662 121.223 120.500 0.103 0.000 2.091 187 R HA -0.145 4.231 4.340 0.059 0.000 0.238 187 R C 1.418 177.810 176.300 0.153 0.000 1.136 187 R CA 1.617 57.798 56.100 0.135 0.000 0.959 187 R CB 0.044 30.325 30.300 -0.031 0.000 0.856 187 R HN 0.192 nan 8.270 nan 0.000 0.437 188 E N 0.468 120.720 120.200 0.086 0.000 2.216 188 E HA -0.112 4.273 4.350 0.059 0.000 0.192 188 E C 1.791 178.493 176.600 0.169 0.000 0.988 188 E CA 0.861 57.333 56.400 0.120 0.000 0.834 188 E CB 0.048 29.776 29.700 0.047 0.000 0.772 188 E HN 0.382 nan 8.360 nan 0.000 0.479 189 K N 0.472 120.944 120.400 0.119 0.000 2.057 189 K HA -0.002 4.353 4.320 0.059 0.000 0.206 189 K C 2.247 178.893 176.600 0.077 0.000 1.050 189 K CA 0.789 57.125 56.287 0.081 0.000 0.935 189 K CB -0.042 32.493 32.500 0.059 0.000 0.715 189 K HN 0.085 nan 8.250 nan 0.000 0.439 190 I N -0.125 120.536 120.570 0.152 0.000 2.252 190 I HA -0.275 3.931 4.170 0.059 0.000 0.245 190 I C 2.309 178.510 176.117 0.141 0.000 1.102 190 I CA 1.045 62.427 61.300 0.137 0.000 1.385 190 I CB -0.297 37.855 38.000 0.253 0.000 1.064 190 I HN 0.138 nan 8.210 nan 0.000 0.414 191 Y N 2.510 122.927 120.300 0.195 0.000 2.128 191 Y HA -0.278 4.306 4.550 0.057 0.000 0.284 191 Y C 2.395 178.307 175.900 0.021 0.000 1.154 191 Y CA 1.760 59.956 58.100 0.159 0.000 1.149 191 Y CB -0.375 38.156 38.460 0.119 0.000 0.976 191 Y HN 0.180 nan 8.280 nan 0.000 0.505 192 N N 0.279 118.954 118.700 -0.042 0.000 2.188 192 N HA -0.149 4.626 4.740 0.059 0.000 0.184 192 N C 1.850 177.231 175.510 -0.216 0.000 1.018 192 N CA 1.284 54.238 53.050 -0.160 0.000 0.858 192 N CB -0.581 37.896 38.487 -0.016 0.000 0.989 192 N HN 0.409 nan 8.380 nan 0.000 0.426 193 L N 1.021 122.123 121.223 -0.202 0.000 1.994 193 L HA -0.055 4.321 4.340 0.059 0.000 0.208 193 L C 1.987 178.650 176.870 -0.345 0.000 1.071 193 L CA 1.263 55.936 54.840 -0.278 0.000 0.745 193 L CB -0.543 41.300 42.059 -0.360 0.000 0.892 193 L HN -0.128 nan 8.230 nan 0.000 0.431 194 V N -0.117 119.580 119.914 -0.362 0.000 2.720 194 V HA -0.229 3.927 4.120 0.059 0.000 0.256 194 V C 2.711 178.596 176.094 -0.349 0.000 1.082 194 V CA 1.860 63.943 62.300 -0.363 0.000 1.101 194 V CB -0.857 30.799 31.823 -0.280 0.000 0.693 194 V HN 0.492 nan 8.190 nan 0.000 0.479 195 R N -0.333 119.934 120.500 -0.388 0.000 2.080 195 R HA -0.092 4.283 4.340 0.059 0.000 0.222 195 R C 2.610 178.750 176.300 -0.265 0.000 1.107 195 R CA 1.414 57.288 56.100 -0.378 0.000 0.980 195 R CB -0.282 29.700 30.300 -0.531 0.000 0.879 195 R HN 0.442 nan 8.270 nan 0.000 0.439 196 S N 0.558 116.112 115.700 -0.244 0.000 2.356 196 S HA -0.083 4.423 4.470 0.059 0.000 0.223 196 S C 1.986 176.468 174.600 -0.197 0.000 1.032 196 S CA 1.048 59.136 58.200 -0.188 0.000 1.005 196 S CB -0.218 62.880 63.200 -0.170 0.000 0.867 196 S HN 0.336 nan 8.310 nan 0.000 0.449 197 L N 1.025 122.099 121.223 -0.249 0.000 1.990 197 L HA -0.148 4.227 4.340 0.059 0.000 0.213 197 L C 2.540 179.256 176.870 -0.256 0.000 1.072 197 L CA 1.465 56.140 54.840 -0.274 0.000 0.755 197 L CB -0.632 41.190 42.059 -0.394 0.000 0.889 197 L HN 0.361 nan 8.230 nan 0.000 0.432 198 L N -0.530 120.536 121.223 -0.261 0.000 2.042 198 L HA -0.264 4.112 4.340 0.059 0.000 0.210 198 L C 2.240 179.016 176.870 -0.157 0.000 1.076 198 L CA 1.227 55.939 54.840 -0.213 0.000 0.749 198 L CB -0.636 41.303 42.059 -0.200 0.000 0.893 198 L HN 0.320 nan 8.230 nan 0.000 0.432 199 D N -0.346 119.967 120.400 -0.146 0.000 2.097 199 D HA -0.180 4.495 4.640 0.059 0.000 0.197 199 D C 2.200 178.442 176.300 -0.098 0.000 0.984 199 D CA 0.998 54.933 54.000 -0.109 0.000 0.826 199 D CB -0.217 40.522 40.800 -0.102 0.000 0.973 199 D HN 0.337 nan 8.370 nan 0.000 0.460 200 Q N -0.462 119.273 119.800 -0.109 0.000 2.508 200 Q HA 0.031 4.406 4.340 0.059 0.000 0.214 200 Q C 1.162 177.109 176.000 -0.089 0.000 0.979 200 Q CA 0.879 56.628 55.803 -0.091 0.000 0.911 200 Q CB 0.090 28.770 28.738 -0.096 0.000 0.969 200 Q HN 0.412 nan 8.270 nan 0.000 0.504 201 G N 0.026 108.762 108.800 -0.106 0.000 2.176 201 G HA2 -0.319 3.676 3.960 0.059 0.000 0.253 201 G HA3 -0.319 3.676 3.960 0.059 0.000 0.253 201 G C 0.258 175.082 174.900 -0.126 0.000 0.979 201 G CA -0.066 44.972 45.100 -0.103 0.000 0.641 201 G HN 0.577 nan 8.290 nan 0.000 0.530 202 A N 1.229 123.960 122.820 -0.148 0.000 2.540 202 A HA 0.525 4.881 4.320 0.059 0.000 0.239 202 A C -0.864 176.575 177.584 -0.241 0.000 1.061 202 A CA 0.067 52.004 52.037 -0.166 0.000 0.758 202 A CB 0.207 19.091 19.000 -0.194 0.000 0.991 202 A HN 0.321 nan 8.150 nan 0.000 0.502 203 P HA 0.140 nan 4.420 nan 0.000 0.230 203 P C -0.406 176.560 177.300 -0.557 0.000 1.791 203 P CA 0.204 63.164 63.100 -0.232 0.000 1.020 203 P CB 0.007 31.602 31.700 -0.176 0.000 1.977 204 V N 3.286 122.784 119.914 -0.693 0.000 2.481 204 V HA 0.243 4.398 4.120 0.059 0.000 0.286 204 V C 0.600 176.321 176.094 -0.623 0.000 1.042 204 V CA -0.137 61.618 62.300 -0.907 0.000 0.928 204 V CB 0.695 31.877 31.823 -1.067 0.000 0.986 204 V HN 0.390 nan 8.190 nan 0.000 0.462 205 H N 4.327 123.200 119.070 -0.328 0.000 2.874 205 H HA 0.602 5.193 4.556 0.060 0.000 0.264 205 H C 0.704 175.640 175.328 -0.653 0.000 1.007 205 H CA 0.212 56.036 56.048 -0.374 0.000 1.207 205 H CB 1.149 30.768 29.762 -0.240 0.000 1.487 205 H HN 0.816 nan 8.280 nan 0.000 0.505 206 G N 0.218 108.472 108.800 -0.910 0.000 2.623 206 G HA2 0.500 4.495 3.960 0.059 0.000 0.290 206 G HA3 0.500 4.495 3.960 0.059 0.000 0.290 206 G C -1.713 172.828 174.900 -0.597 0.000 1.437 206 G CA -0.770 43.662 45.100 -1.114 0.000 0.798 206 G HN 0.041 nan 8.290 nan 0.000 0.488 207 I N 0.500 120.955 120.570 -0.191 0.000 2.441 207 I HA 0.528 4.734 4.170 0.059 0.000 0.295 207 I C 0.612 176.809 176.117 0.134 0.000 0.994 207 I CA -0.890 60.387 61.300 -0.038 0.000 1.144 207 I CB 2.307 40.148 38.000 -0.265 0.000 1.314 207 I HN 0.593 nan 8.210 nan 0.000 0.445 208 G N 6.913 115.751 108.800 0.064 0.000 2.504 208 G HA2 0.520 4.515 3.960 0.059 0.000 0.326 208 G HA3 0.520 4.515 3.960 0.059 0.000 0.326 208 G C -0.298 174.510 174.900 -0.154 0.000 1.073 208 G CA -0.585 44.488 45.100 -0.045 0.000 1.030 208 G HN 0.490 nan 8.290 nan 0.000 0.448 209 M N 2.771 122.289 119.600 -0.136 0.000 2.201 209 M HA 0.132 4.647 4.480 0.059 0.000 0.345 209 M C 1.470 177.619 176.300 -0.252 0.000 1.352 209 M CA -0.133 55.108 55.300 -0.097 0.000 1.218 209 M CB 1.398 34.016 32.600 0.030 0.000 1.512 209 M HN 0.589 nan 8.290 nan 0.000 0.447 210 Q N 2.310 121.942 119.800 -0.280 0.000 2.112 210 Q HA -0.137 4.238 4.340 0.059 0.000 0.206 210 Q C 1.393 176.913 176.000 -0.799 0.000 0.987 210 Q CA 1.539 57.013 55.803 -0.549 0.000 0.858 210 Q CB -0.064 28.420 28.738 -0.423 0.000 0.905 210 Q HN 1.168 nan 8.270 nan 0.000 0.420 211 G N 0.689 109.033 108.800 -0.759 0.000 2.176 211 G HA2 -0.223 3.772 3.960 0.059 0.000 0.252 211 G HA3 -0.223 3.772 3.960 0.059 0.000 0.252 211 G C -0.415 173.738 174.900 -1.244 0.000 1.024 211 G CA 0.096 44.248 45.100 -1.580 0.000 0.755 211 G HN 0.417 nan 8.290 nan 0.000 0.507 212 H N -0.221 118.593 119.070 -0.427 0.000 3.045 212 H HA 0.273 4.863 4.556 0.056 0.000 0.254 212 H C 0.299 175.767 175.328 0.234 0.000 1.747 212 H CA -0.066 55.978 56.048 -0.007 0.000 1.444 212 H CB -0.154 29.725 29.762 0.194 0.000 1.778 212 H HN 0.457 nan 8.280 nan 0.000 0.544 213 W N 1.547 122.987 121.300 0.232 0.000 2.578 213 W HA 0.195 4.882 4.660 0.045 0.000 0.364 213 W C 0.655 177.247 176.519 0.121 0.000 1.144 213 W CA -0.876 56.565 57.345 0.159 0.000 1.242 213 W CB 0.349 29.863 29.460 0.091 0.000 1.382 213 W HN 0.374 nan 8.180 nan 0.000 0.625 214 N N -0.899 117.999 118.700 0.330 0.000 2.966 214 N HA 0.410 5.185 4.740 0.059 0.000 0.314 214 N C 0.341 175.882 175.510 0.052 0.000 1.397 214 N CA -0.772 52.380 53.050 0.171 0.000 0.776 214 N CB 0.562 39.163 38.487 0.190 0.000 1.576 214 N HN 0.382 nan 8.380 nan 0.000 0.592 215 I N -3.323 117.192 120.570 -0.092 0.000 3.528 215 I HA 0.106 4.311 4.170 0.059 0.000 0.298 215 I C 0.011 175.874 176.117 -0.422 0.000 1.281 215 I CA 0.694 61.840 61.300 -0.257 0.000 1.269 215 I CB -0.487 37.316 38.000 -0.329 0.000 1.013 215 I HN 0.400 nan 8.210 nan 0.000 0.512 216 H N 1.001 120.091 119.070 0.034 0.000 2.545 216 H HA 0.490 5.081 4.556 0.057 0.000 0.251 216 H C 0.956 176.285 175.328 0.002 0.000 0.934 216 H CA 0.715 56.775 56.048 0.021 0.000 1.116 216 H CB 1.019 30.801 29.762 0.034 0.000 1.439 216 H HN 0.444 nan 8.280 nan 0.000 0.445 217 G N 1.380 110.250 108.800 0.116 0.000 2.708 217 G HA2 0.412 4.407 3.960 0.059 0.000 0.289 217 G HA3 0.412 4.407 3.960 0.059 0.000 0.289 217 G C -2.921 171.938 174.900 -0.068 0.000 1.416 217 G CA -1.275 43.830 45.100 0.008 0.000 0.829 217 G HN -0.196 nan 8.290 nan 0.000 0.480 218 P HA 0.226 nan 4.420 nan 0.000 0.274 218 P C 0.644 177.796 177.300 -0.247 0.000 1.237 218 P CA -0.086 62.847 63.100 -0.279 0.000 0.793 218 P CB 1.276 32.722 31.700 -0.424 0.000 0.977 219 S N 1.773 117.379 115.700 -0.157 0.000 2.580 219 S HA 0.034 4.539 4.470 0.059 0.000 0.261 219 S C 1.675 176.182 174.600 -0.155 0.000 1.366 219 S CA -0.435 57.694 58.200 -0.117 0.000 0.996 219 S CB -0.140 63.014 63.200 -0.077 0.000 0.902 219 S HN 0.345 nan 8.310 nan 0.000 0.566 220 M N 0.921 120.458 119.600 -0.105 0.000 2.229 220 M HA -0.090 4.426 4.480 0.059 0.000 0.264 220 M C 1.294 177.543 176.300 -0.086 0.000 1.063 220 M CA 1.417 56.660 55.300 -0.095 0.000 1.114 220 M CB -1.372 31.203 32.600 -0.042 0.000 1.387 220 M HN 0.707 nan 8.290 nan 0.000 0.420 221 D N -0.372 119.985 120.400 -0.070 0.000 2.183 221 D HA -0.146 4.529 4.640 0.059 0.000 0.203 221 D C 1.812 178.055 176.300 -0.094 0.000 0.969 221 D CA 0.948 54.912 54.000 -0.060 0.000 0.842 221 D CB -0.137 40.638 40.800 -0.041 0.000 0.957 221 D HN 0.498 nan 8.370 nan 0.000 0.484 222 E N 0.558 120.685 120.200 -0.122 0.000 2.150 222 E HA -0.100 4.286 4.350 0.059 0.000 0.193 222 E C 2.179 178.667 176.600 -0.187 0.000 0.985 222 E CA 0.542 56.855 56.400 -0.145 0.000 0.814 222 E CB 0.062 29.671 29.700 -0.152 0.000 0.752 222 E HN 0.221 nan 8.360 nan 0.000 0.466 223 I N 0.182 120.613 120.570 -0.233 0.000 2.193 223 I HA -0.187 4.018 4.170 0.059 0.000 0.240 223 I C 2.782 178.796 176.117 -0.173 0.000 1.084 223 I CA 0.820 61.974 61.300 -0.244 0.000 1.365 223 I CB -0.375 37.440 38.000 -0.308 0.000 1.064 223 I HN 0.084 nan 8.210 nan 0.000 0.410 224 R N 1.108 121.513 120.500 -0.159 0.000 2.103 224 R HA -0.250 4.125 4.340 0.059 0.000 0.242 224 R C 2.280 178.461 176.300 -0.199 0.000 1.142 224 R CA 1.887 57.871 56.100 -0.194 0.000 0.960 224 R CB -0.164 30.110 30.300 -0.043 0.000 0.858 224 R HN 0.467 nan 8.270 nan 0.000 0.439 225 Q N -0.572 119.136 119.800 -0.153 0.000 2.079 225 Q HA -0.125 4.251 4.340 0.059 0.000 0.200 225 Q C 2.179 178.037 176.000 -0.237 0.000 0.974 225 Q CA 1.447 57.152 55.803 -0.163 0.000 0.840 225 Q CB -0.103 28.549 28.738 -0.143 0.000 0.898 225 Q HN 0.446 nan 8.270 nan 0.000 0.430 226 A N 1.601 124.275 122.820 -0.244 0.000 1.841 226 A HA -0.217 4.138 4.320 0.059 0.000 0.216 226 A C 2.024 179.414 177.584 -0.323 0.000 1.199 226 A CA 1.402 53.229 52.037 -0.350 0.000 0.621 226 A CB -0.763 18.160 19.000 -0.128 0.000 0.835 226 A HN 0.265 nan 8.150 nan 0.000 0.445 227 I N 0.207 120.674 120.570 -0.172 0.000 2.091 227 I HA -0.330 3.875 4.170 0.059 0.000 0.240 227 I C 2.380 178.426 176.117 -0.119 0.000 1.046 227 I CA 2.281 63.493 61.300 -0.147 0.000 1.306 227 I CB -1.887 35.853 38.000 -0.434 0.000 1.018 227 I HN 0.498 nan 8.210 nan 0.000 0.404 228 E N -0.192 119.909 120.200 -0.165 0.000 2.110 228 E HA -0.247 4.139 4.350 0.059 0.000 0.193 228 E C 2.291 178.843 176.600 -0.080 0.000 0.988 228 E CA 0.939 57.309 56.400 -0.049 0.000 0.804 228 E CB -0.095 29.597 29.700 -0.014 0.000 0.745 228 E HN 0.242 nan 8.360 nan 0.000 0.458 229 R N 0.317 120.686 120.500 -0.218 0.000 2.070 229 R HA -0.164 4.212 4.340 0.059 0.000 0.233 229 R C 1.880 178.124 176.300 -0.094 0.000 1.137 229 R CA 1.641 57.552 56.100 -0.316 0.000 0.945 229 R CB -0.617 29.348 30.300 -0.558 0.000 0.845 229 R HN 0.209 nan 8.270 nan 0.000 0.430 230 Y N -0.212 120.126 120.300 0.063 0.000 2.220 230 Y HA 0.139 4.721 4.550 0.053 0.000 0.291 230 Y C 2.275 178.230 175.900 0.092 0.000 1.129 230 Y CA 0.731 58.904 58.100 0.121 0.000 1.161 230 Y CB -1.113 37.398 38.460 0.084 0.000 0.997 230 Y HN 0.189 nan 8.280 nan 0.000 0.522 231 A N -0.013 122.935 122.820 0.212 0.000 2.076 231 A HA -0.193 4.163 4.320 0.059 0.000 0.220 231 A C 2.355 180.017 177.584 0.129 0.000 1.160 231 A CA 1.919 54.048 52.037 0.152 0.000 0.653 231 A CB -1.009 18.076 19.000 0.142 0.000 0.801 231 A HN 0.507 nan 8.150 nan 0.000 0.455 232 S N -0.119 115.660 115.700 0.130 0.000 2.453 232 S HA 0.027 4.532 4.470 0.059 0.000 0.231 232 S C 1.457 176.136 174.600 0.132 0.000 1.005 232 S CA 0.955 59.225 58.200 0.117 0.000 0.949 232 S CB -0.573 62.683 63.200 0.093 0.000 0.774 232 S HN 0.463 nan 8.310 nan 0.000 0.510 233 L N 1.611 122.935 121.223 0.168 0.000 2.675 233 L HA 0.043 4.418 4.340 0.059 0.000 0.238 233 L C -0.140 176.750 176.870 0.033 0.000 1.155 233 L CA 0.246 55.143 54.840 0.095 0.000 0.881 233 L CB -0.830 41.267 42.059 0.064 0.000 1.008 233 L HN 0.202 nan 8.230 nan 0.000 0.443 234 D N 0.196 120.626 120.400 0.050 0.000 2.800 234 D HA -0.129 4.546 4.640 0.059 0.000 0.232 234 D C -0.099 176.200 176.300 -0.002 0.000 1.137 234 D CA 0.991 55.007 54.000 0.027 0.000 0.718 234 D CB -1.479 39.330 40.800 0.015 0.000 1.084 234 D HN 0.305 nan 8.370 nan 0.000 0.432 235 V N -3.676 116.233 119.914 -0.009 0.000 3.046 235 V HA 0.546 4.701 4.120 0.059 0.000 0.316 235 V C 0.449 176.511 176.094 -0.053 0.000 1.104 235 V CA -1.073 61.182 62.300 -0.074 0.000 1.006 235 V CB 2.274 34.012 31.823 -0.142 0.000 1.058 235 V HN -0.029 nan 8.190 nan 0.000 0.440 236 Q N 1.337 121.061 119.800 -0.126 0.000 2.354 236 Q HA 0.597 4.973 4.340 0.059 0.000 0.244 236 Q C -1.129 174.879 176.000 0.013 0.000 0.969 236 Q CA -0.268 55.516 55.803 -0.032 0.000 0.885 236 Q CB 1.518 30.244 28.738 -0.020 0.000 1.241 236 Q HN 0.647 nan 8.270 nan 0.000 0.461 237 L N 2.184 123.486 121.223 0.133 0.000 2.341 237 L HA 0.481 4.856 4.340 0.059 0.000 0.278 237 L C -0.648 176.362 176.870 0.234 0.000 1.005 237 L CA -0.506 54.425 54.840 0.152 0.000 0.818 237 L CB 1.379 43.496 42.059 0.097 0.000 1.259 237 L HN 0.610 nan 8.230 nan 0.000 0.418 238 H N 2.060 121.138 119.070 0.013 0.000 2.658 238 H HA 0.334 4.925 4.556 0.058 0.000 0.337 238 H C -0.906 174.220 175.328 -0.336 0.000 1.009 238 H CA -0.921 54.990 56.048 -0.229 0.000 1.231 238 H CB 2.788 32.302 29.762 -0.413 0.000 1.508 238 H HN 0.239 nan 8.280 nan 0.000 0.517 239 V N 3.964 123.645 119.914 -0.390 0.000 2.405 239 V HA -0.044 4.112 4.120 0.059 0.000 0.264 239 V C 1.374 177.190 176.094 -0.462 0.000 1.048 239 V CA 0.402 62.410 62.300 -0.486 0.000 0.966 239 V CB 0.789 32.178 31.823 -0.723 0.000 1.015 239 V HN 0.954 nan 8.190 nan 0.000 0.477 240 T N 0.900 115.189 114.554 -0.442 0.000 3.031 240 T HA 0.142 4.527 4.350 0.059 0.000 0.254 240 T C 0.728 175.122 174.700 -0.510 0.000 1.060 240 T CA 0.268 62.097 62.100 -0.451 0.000 1.135 240 T CB 0.141 68.730 68.868 -0.465 0.000 0.896 240 T HN 0.622 nan 8.240 nan 0.000 0.472 241 E N 0.965 120.752 120.200 -0.690 0.000 3.575 241 E HA 0.345 4.731 4.350 0.059 0.000 0.201 241 E C -0.988 175.306 176.600 -0.510 0.000 0.999 241 E CA -0.517 55.420 56.400 -0.771 0.000 1.315 241 E CB 0.642 29.386 29.700 -1.594 0.000 1.146 241 E HN 0.222 nan 8.360 nan 0.000 0.453 242 L N 2.932 123.961 121.223 -0.324 0.000 2.525 242 L HA 0.055 4.431 4.340 0.059 0.000 0.278 242 L C -0.485 176.592 176.870 0.346 0.000 1.218 242 L CA 0.956 55.684 54.840 -0.187 0.000 0.878 242 L CB 0.112 42.000 42.059 -0.286 0.000 1.127 242 L HN 0.224 nan 8.230 nan 0.000 0.492 243 D N 3.284 123.875 120.400 0.318 0.000 2.720 243 D HA 0.277 4.953 4.640 0.059 0.000 0.239 243 D C -1.370 175.076 176.300 0.243 0.000 1.218 243 D CA -0.476 53.806 54.000 0.469 0.000 0.748 243 D CB 0.243 41.337 40.800 0.490 0.000 1.387 243 D HN 0.433 nan 8.370 nan 0.000 0.438 244 L N 1.221 122.539 121.223 0.158 0.000 2.337 244 L HA 0.459 4.835 4.340 0.059 0.000 0.269 244 L C 0.078 176.966 176.870 0.030 0.000 1.018 244 L CA -0.768 54.093 54.840 0.036 0.000 0.876 244 L CB 1.518 43.450 42.059 -0.212 0.000 1.236 244 L HN 0.529 nan 8.230 nan 0.000 0.436 245 S N 1.118 116.857 115.700 0.064 0.000 2.549 245 S HA 0.094 4.599 4.470 0.059 0.000 0.283 245 S C 1.208 175.801 174.600 -0.012 0.000 1.320 245 S CA -0.614 57.605 58.200 0.031 0.000 1.058 245 S CB 1.312 64.566 63.200 0.090 0.000 0.882 245 S HN 0.455 nan 8.310 nan 0.000 0.498 246 V N 3.411 123.257 119.914 -0.113 0.000 3.306 246 V HA 0.340 4.496 4.120 0.059 0.000 0.264 246 V C 0.198 176.067 176.094 -0.376 0.000 1.149 246 V CA 0.460 62.604 62.300 -0.260 0.000 1.143 246 V CB -1.141 30.498 31.823 -0.306 0.000 0.767 246 V HN 0.611 nan 8.190 nan 0.000 0.476 247 F N 0.454 120.447 119.950 0.071 0.000 2.518 247 F HA 0.752 5.311 4.527 0.054 0.000 0.338 247 F C 0.895 176.753 175.800 0.098 0.000 1.065 247 F CA -1.313 56.726 58.000 0.066 0.000 1.012 247 F CB 1.044 40.029 39.000 -0.026 0.000 1.297 247 F HN -0.164 nan 8.300 nan 0.000 0.489 248 R N -0.516 120.172 120.500 0.314 0.000 2.596 248 R HA 0.280 4.656 4.340 0.059 0.000 0.267 248 R C -0.560 175.839 176.300 0.165 0.000 1.026 248 R CA -0.947 55.290 56.100 0.229 0.000 1.087 248 R CB 0.730 31.120 30.300 0.151 0.000 1.132 248 R HN 0.531 nan 8.270 nan 0.000 0.531 249 H N 1.705 120.841 119.070 0.111 0.000 2.652 249 H HA 0.008 4.627 4.556 0.105 0.000 0.349 249 H C -0.219 175.121 175.328 0.020 0.000 1.099 249 H CA 0.593 56.672 56.048 0.053 0.000 1.417 249 H CB 1.022 30.835 29.762 0.085 0.000 1.457 249 H HN 0.582 nan 8.280 nan 0.000 0.568 250 E N 1.258 121.459 120.200 0.002 0.000 2.372 250 E HA -0.175 4.211 4.350 0.059 0.000 0.254 250 E C -1.139 175.440 176.600 -0.034 0.000 1.102 250 E CA 0.475 56.884 56.400 0.016 0.000 0.740 250 E CB -0.949 28.805 29.700 0.091 0.000 1.292 250 E HN 0.528 nan 8.360 nan 0.000 0.394 251 D N 0.331 120.665 120.400 -0.110 0.000 2.232 251 D HA 0.120 4.795 4.640 0.059 0.000 0.242 251 D C 0.964 177.174 176.300 -0.151 0.000 1.093 251 D CA -0.137 53.816 54.000 -0.079 0.000 0.845 251 D CB 1.027 41.803 40.800 -0.040 0.000 1.124 251 D HN 0.374 nan 8.370 nan 0.000 0.467 252 Q N 3.750 123.498 119.800 -0.087 0.000 2.402 252 Q HA 0.032 4.408 4.340 0.059 0.000 0.206 252 Q C -0.123 175.818 176.000 -0.098 0.000 0.919 252 Q CA 0.011 55.758 55.803 -0.093 0.000 0.923 252 Q CB 0.375 29.084 28.738 -0.049 0.000 1.048 252 Q HN 0.295 nan 8.270 nan 0.000 0.515 253 R N 1.632 122.091 120.500 -0.068 0.000 2.446 253 R HA 0.009 4.385 4.340 0.059 0.000 0.314 253 R C 0.495 176.717 176.300 -0.129 0.000 1.003 253 R CA 0.988 57.077 56.100 -0.017 0.000 1.018 253 R CB 0.436 30.824 30.300 0.147 0.000 0.945 253 R HN 0.281 nan 8.270 nan 0.000 0.419 254 T N -2.609 111.901 114.554 -0.073 0.000 3.091 254 T HA 0.025 4.411 4.350 0.059 0.000 0.277 254 T C 0.272 174.966 174.700 -0.011 0.000 0.996 254 T CA -0.394 61.647 62.100 -0.098 0.000 0.897 254 T CB 0.210 69.018 68.868 -0.100 0.000 1.109 254 T HN 0.564 nan 8.240 nan 0.000 0.534 255 D N 1.357 121.787 120.400 0.050 0.000 2.501 255 D HA 0.229 4.905 4.640 0.059 0.000 0.226 255 D C 0.200 176.574 176.300 0.123 0.000 1.198 255 D CA -0.514 53.529 54.000 0.071 0.000 0.830 255 D CB -0.320 40.509 40.800 0.049 0.000 1.014 255 D HN 0.417 nan 8.370 nan 0.000 0.496 256 L N 0.193 121.543 121.223 0.211 0.000 2.305 256 L HA 0.300 4.676 4.340 0.059 0.000 0.281 256 L C 1.372 178.431 176.870 0.315 0.000 1.085 256 L CA -0.323 54.677 54.840 0.266 0.000 0.813 256 L CB 1.776 44.077 42.059 0.403 0.000 1.157 256 L HN -0.066 nan 8.230 nan 0.000 0.436 257 T N 1.477 116.149 114.554 0.196 0.000 3.040 257 T HA 0.115 4.501 4.350 0.059 0.000 0.250 257 T C 0.160 174.952 174.700 0.153 0.000 1.058 257 T CA 0.120 62.340 62.100 0.200 0.000 0.988 257 T CB 0.049 68.975 68.868 0.096 0.000 0.993 257 T HN 0.816 nan 8.240 nan 0.000 0.519 258 E N 0.388 120.509 120.200 -0.133 0.000 2.432 258 E HA 0.366 4.752 4.350 0.059 0.000 0.279 258 E C -3.272 172.768 176.600 -0.933 0.000 1.099 258 E CA -1.983 53.913 56.400 -0.841 0.000 0.859 258 E CB 0.489 29.905 29.700 -0.473 0.000 1.402 258 E HN -0.074 nan 8.360 nan 0.000 0.451 259 P HA 0.058 nan 4.420 nan 0.000 0.278 259 P C 0.079 177.205 177.300 -0.290 0.000 1.238 259 P CA -0.078 62.685 63.100 -0.561 0.000 0.794 259 P CB 0.823 32.243 31.700 -0.467 0.000 0.955 260 T N -1.091 113.364 114.554 -0.166 0.000 2.926 260 T HA 0.236 4.622 4.350 0.059 0.000 0.307 260 T C 1.609 176.255 174.700 -0.091 0.000 1.059 260 T CA 0.022 62.064 62.100 -0.098 0.000 1.122 260 T CB 0.412 69.254 68.868 -0.044 0.000 0.972 260 T HN 0.424 nan 8.240 nan 0.000 0.545 261 A N 1.823 124.602 122.820 -0.067 0.000 1.948 261 A HA -0.146 4.209 4.320 0.059 0.000 0.220 261 A C 2.186 179.747 177.584 -0.037 0.000 1.177 261 A CA 2.019 54.025 52.037 -0.052 0.000 0.636 261 A CB -0.994 17.985 19.000 -0.035 0.000 0.815 261 A HN 0.950 nan 8.150 nan 0.000 0.449 262 E N -0.494 119.690 120.200 -0.027 0.000 2.072 262 E HA -0.130 4.255 4.350 0.059 0.000 0.191 262 E C 2.069 178.652 176.600 -0.028 0.000 0.985 262 E CA 1.528 57.921 56.400 -0.012 0.000 0.801 262 E CB -0.358 29.347 29.700 0.009 0.000 0.750 262 E HN 0.700 nan 8.360 nan 0.000 0.452 263 M N 0.022 119.592 119.600 -0.051 0.000 2.117 263 M HA -0.153 4.362 4.480 0.059 0.000 0.262 263 M C 2.352 178.612 176.300 -0.067 0.000 1.065 263 M CA 1.606 56.858 55.300 -0.080 0.000 1.114 263 M CB -0.285 32.244 32.600 -0.119 0.000 1.361 263 M HN 0.180 nan 8.290 nan 0.000 0.408 264 A N -0.075 122.708 122.820 -0.061 0.000 1.898 264 A HA -0.175 4.181 4.320 0.059 0.000 0.216 264 A C 1.966 179.549 177.584 -0.002 0.000 1.181 264 A CA 1.909 53.926 52.037 -0.033 0.000 0.620 264 A CB -0.576 18.393 19.000 -0.051 0.000 0.819 264 A HN 0.420 nan 8.150 nan 0.000 0.442 265 E N 0.538 120.732 120.200 -0.009 0.000 2.031 265 E HA -0.150 4.235 4.350 0.059 0.000 0.193 265 E C 1.864 178.469 176.600 0.008 0.000 0.994 265 E CA 1.505 57.909 56.400 0.007 0.000 0.800 265 E CB -0.525 29.176 29.700 0.003 0.000 0.752 265 E HN 0.559 nan 8.360 nan 0.000 0.447 266 L N 0.287 121.500 121.223 -0.017 0.000 2.042 266 L HA -0.217 4.158 4.340 0.059 0.000 0.210 266 L C 2.903 179.757 176.870 -0.027 0.000 1.076 266 L CA 1.872 56.688 54.840 -0.039 0.000 0.749 266 L CB -0.565 41.427 42.059 -0.111 0.000 0.893 266 L HN 0.345 nan 8.230 nan 0.000 0.432 267 Q N -0.256 119.536 119.800 -0.014 0.000 2.020 267 Q HA -0.273 4.103 4.340 0.059 0.000 0.202 267 Q C 2.331 178.418 176.000 0.145 0.000 0.982 267 Q CA 1.716 57.544 55.803 0.041 0.000 0.838 267 Q CB -0.133 28.649 28.738 0.073 0.000 0.899 267 Q HN 0.397 nan 8.270 nan 0.000 0.423 268 Q N 0.708 120.587 119.800 0.132 0.000 2.096 268 Q HA -0.251 4.125 4.340 0.059 0.000 0.204 268 Q C 1.912 177.998 176.000 0.143 0.000 0.982 268 Q CA 2.002 57.896 55.803 0.151 0.000 0.850 268 Q CB -0.107 28.691 28.738 0.101 0.000 0.901 268 Q HN 0.097 nan 8.270 nan 0.000 0.422 269 K N 0.733 121.189 120.400 0.093 0.000 2.026 269 K HA -0.135 4.220 4.320 0.059 0.000 0.208 269 K C 2.227 178.880 176.600 0.088 0.000 1.048 269 K CA 1.795 58.129 56.287 0.078 0.000 0.929 269 K CB -0.359 32.169 32.500 0.046 0.000 0.713 269 K HN 0.166 nan 8.250 nan 0.000 0.439 270 R N -1.400 119.139 120.500 0.065 0.000 2.120 270 R HA -0.126 4.250 4.340 0.059 0.000 0.234 270 R C 1.920 178.273 176.300 0.090 0.000 1.123 270 R CA 1.361 57.483 56.100 0.037 0.000 0.975 270 R CB -0.363 29.917 30.300 -0.033 0.000 0.866 270 R HN 0.233 nan 8.270 nan 0.000 0.446 271 Y N 0.811 121.185 120.300 0.122 0.000 2.200 271 Y HA -0.143 4.445 4.550 0.064 0.000 0.290 271 Y C 2.253 178.270 175.900 0.194 0.000 1.137 271 Y CA 1.757 59.974 58.100 0.194 0.000 1.163 271 Y CB -0.250 38.300 38.460 0.150 0.000 0.988 271 Y HN 0.200 nan 8.280 nan 0.000 0.518 272 E N -0.060 120.319 120.200 0.299 0.000 2.085 272 E HA -0.241 4.144 4.350 0.059 0.000 0.194 272 E C 1.453 178.165 176.600 0.187 0.000 0.994 272 E CA 1.638 58.164 56.400 0.211 0.000 0.801 272 E CB 0.001 29.786 29.700 0.141 0.000 0.743 272 E HN 0.422 nan 8.360 nan 0.000 0.453 273 D N 0.489 120.970 120.400 0.135 0.000 2.097 273 D HA -0.157 4.518 4.640 0.059 0.000 0.197 273 D C 2.017 178.340 176.300 0.037 0.000 0.984 273 D CA 0.728 54.775 54.000 0.079 0.000 0.826 273 D CB -0.216 40.608 40.800 0.041 0.000 0.973 273 D HN 0.212 nan 8.370 nan 0.000 0.460 274 I N 0.427 121.002 120.570 0.008 0.000 2.069 274 I HA -0.281 3.925 4.170 0.059 0.000 0.237 274 I C 2.372 178.170 176.117 -0.532 0.000 1.053 274 I CA 1.314 62.456 61.300 -0.263 0.000 1.311 274 I CB -1.200 36.717 38.000 -0.139 0.000 1.030 274 I HN -0.009 nan 8.210 nan 0.000 0.398 275 F N 1.038 120.863 119.950 -0.207 0.000 2.333 275 F HA -0.110 4.452 4.527 0.059 0.000 0.300 275 F C 2.547 178.463 175.800 0.194 0.000 1.083 275 F CA 1.151 59.178 58.000 0.045 0.000 1.395 275 F CB -0.707 38.462 39.000 0.282 0.000 1.056 275 F HN 0.118 nan 8.300 nan 0.000 0.529 276 G N -0.399 108.555 108.800 0.257 0.000 2.422 276 G HA2 -0.215 3.781 3.960 0.059 0.000 0.218 276 G HA3 -0.215 3.781 3.960 0.059 0.000 0.218 276 G C 1.524 176.549 174.900 0.208 0.000 1.140 276 G CA 0.592 45.826 45.100 0.224 0.000 0.775 276 G HN 0.307 nan 8.290 nan 0.000 0.545 277 L N -0.621 120.680 121.223 0.130 0.000 2.209 277 L HA 0.331 4.707 4.340 0.059 0.000 0.207 277 L C 2.193 179.334 176.870 0.452 0.000 1.094 277 L CA 0.983 55.958 54.840 0.224 0.000 0.790 277 L CB -0.462 41.647 42.059 0.084 0.000 0.932 277 L HN 0.108 nan 8.230 nan 0.000 0.447 278 F N 0.241 120.337 119.950 0.244 0.000 2.186 278 F HA -0.031 4.530 4.527 0.056 0.000 0.299 278 F C 2.583 178.674 175.800 0.485 0.000 1.090 278 F CA 0.906 59.051 58.000 0.243 0.000 1.307 278 F CB -0.916 38.065 39.000 -0.032 0.000 1.019 278 F HN 0.110 nan 8.300 nan 0.000 0.489 279 R N 0.092 120.980 120.500 0.648 0.000 2.090 279 R HA -0.145 4.230 4.340 0.059 0.000 0.228 279 R C 2.078 178.563 176.300 0.309 0.000 1.110 279 R CA 1.207 57.591 56.100 0.473 0.000 0.973 279 R CB -0.536 29.977 30.300 0.354 0.000 0.869 279 R HN 0.330 nan 8.270 nan 0.000 0.440 280 E N 0.103 120.464 120.200 0.268 0.000 2.153 280 E HA -0.187 4.199 4.350 0.059 0.000 0.194 280 E C 0.377 176.948 176.600 -0.048 0.000 0.988 280 E CA 1.141 57.587 56.400 0.076 0.000 0.811 280 E CB 0.149 29.879 29.700 0.049 0.000 0.746 280 E HN 0.387 nan 8.360 nan 0.000 0.466 281 Y N 0.116 120.553 120.300 0.229 0.000 2.658 281 Y HA 0.180 4.767 4.550 0.063 0.000 0.276 281 Y C 1.463 177.509 175.900 0.244 0.000 1.167 281 Y CA -0.293 57.931 58.100 0.207 0.000 1.230 281 Y CB 0.325 38.903 38.460 0.197 0.000 1.144 281 Y HN 0.040 nan 8.280 nan 0.000 0.529 282 R N -1.627 119.110 120.500 0.395 0.000 2.316 282 R HA -0.133 4.243 4.340 0.059 0.000 0.232 282 R C 1.366 177.849 176.300 0.305 0.000 1.137 282 R CA 1.542 57.899 56.100 0.428 0.000 1.012 282 R CB -0.616 29.860 30.300 0.293 0.000 0.859 282 R HN 0.079 nan 8.270 nan 0.000 0.474 283 S N 1.223 117.061 115.700 0.229 0.000 2.371 283 S HA -0.015 4.491 4.470 0.059 0.000 0.224 283 S C 1.461 176.178 174.600 0.196 0.000 1.029 283 S CA 1.090 59.396 58.200 0.178 0.000 0.978 283 S CB -0.152 63.126 63.200 0.129 0.000 0.833 283 S HN 0.519 nan 8.310 nan 0.000 0.466 284 N N 0.744 119.582 118.700 0.230 0.000 2.333 284 N HA 0.104 4.880 4.740 0.059 0.000 0.178 284 N C 0.290 175.910 175.510 0.183 0.000 1.018 284 N CA 0.636 53.808 53.050 0.204 0.000 0.882 284 N CB 0.148 38.775 38.487 0.233 0.000 0.984 284 N HN 0.363 nan 8.380 nan 0.000 0.434 285 I N 1.384 122.068 120.570 0.190 0.000 2.331 285 I HA 0.067 4.273 4.170 0.059 0.000 0.292 285 I C 1.034 177.269 176.117 0.196 0.000 0.998 285 I CA -0.137 61.214 61.300 0.084 0.000 1.267 285 I CB 1.628 39.515 38.000 -0.189 0.000 1.386 285 I HN 0.005 nan 8.210 nan 0.000 0.476 286 T N -0.078 114.615 114.554 0.232 0.000 3.040 286 T HA 0.215 4.601 4.350 0.059 0.000 0.266 286 T C 0.285 175.062 174.700 0.128 0.000 1.005 286 T CA -0.384 61.898 62.100 0.303 0.000 0.906 286 T CB 0.256 69.358 68.868 0.390 0.000 1.082 286 T HN 0.477 nan 8.240 nan 0.000 0.531 287 S N 0.118 115.702 115.700 -0.192 0.000 2.586 287 S HA 0.526 5.031 4.470 0.059 0.000 0.296 287 S C -1.887 172.350 174.600 -0.605 0.000 1.120 287 S CA -0.540 57.379 58.200 -0.469 0.000 0.927 287 S CB 1.478 64.075 63.200 -1.006 0.000 1.114 287 S HN 0.230 nan 8.310 nan 0.000 0.453 288 V N 4.560 124.141 119.914 -0.556 0.000 2.409 288 V HA 0.562 4.717 4.120 0.059 0.000 0.290 288 V C -0.110 175.727 176.094 -0.427 0.000 1.017 288 V CA -0.428 61.490 62.300 -0.637 0.000 0.841 288 V CB 1.571 32.903 31.823 -0.818 0.000 1.003 288 V HN 0.888 nan 8.190 nan 0.000 0.426 289 T N 5.263 119.571 114.554 -0.409 0.000 2.823 289 T HA 0.680 5.065 4.350 0.059 0.000 0.279 289 T C -0.578 173.991 174.700 -0.218 0.000 0.998 289 T CA -0.183 61.780 62.100 -0.228 0.000 0.994 289 T CB 1.042 69.831 68.868 -0.131 0.000 0.960 289 T HN 0.268 nan 8.240 nan 0.000 0.448 290 F N 0.969 120.997 119.950 0.130 0.000 2.404 290 F HA 0.316 4.878 4.527 0.058 0.000 0.339 290 F C 0.597 176.568 175.800 0.284 0.000 1.105 290 F CA -0.911 57.230 58.000 0.236 0.000 1.087 290 F CB 1.097 40.211 39.000 0.190 0.000 1.143 290 F HN 0.580 nan 8.300 nan 0.000 0.491 291 W N 4.906 126.417 121.300 0.352 0.000 1.371 291 W HA 0.426 5.125 4.660 0.065 0.000 0.482 291 W C 0.175 176.934 176.519 0.400 0.000 0.640 291 W CA -0.011 57.497 57.345 0.271 0.000 2.164 291 W CB -0.261 29.391 29.460 0.319 0.000 1.613 291 W HN 0.710 nan 8.180 nan 0.000 0.212 292 G N -0.257 108.554 108.800 0.017 0.000 2.359 292 G HA2 -0.035 3.960 3.960 0.059 0.000 0.314 292 G HA3 -0.035 3.960 3.960 0.059 0.000 0.314 292 G C -0.683 173.840 174.900 -0.629 0.000 1.364 292 G CA -0.637 44.335 45.100 -0.213 0.000 0.978 292 G HN -0.020 nan 8.290 nan 0.000 0.615 293 V N 0.089 119.757 119.914 -0.410 0.000 2.627 293 V HA 0.674 4.829 4.120 0.059 0.000 0.239 293 V C 1.443 177.459 176.094 -0.129 0.000 1.077 293 V CA 2.214 64.372 62.300 -0.237 0.000 1.103 293 V CB 0.004 31.808 31.823 -0.033 0.000 0.802 293 V HN 1.956 nan 8.190 nan 0.000 0.482 294 A N -0.674 122.148 122.820 0.002 0.000 2.569 294 A HA 0.534 4.890 4.320 0.059 0.000 0.290 294 A C -0.220 177.675 177.584 0.518 0.000 1.136 294 A CA -0.221 51.969 52.037 0.255 0.000 0.710 294 A CB 0.814 19.856 19.000 0.071 0.000 1.303 294 A HN 0.143 nan 8.150 nan 0.000 0.413 295 D N 1.020 121.712 120.400 0.486 0.000 2.384 295 D HA -0.137 4.538 4.640 0.059 0.000 0.222 295 D C 1.441 177.869 176.300 0.214 0.000 0.976 295 D CA 1.324 55.533 54.000 0.348 0.000 0.915 295 D CB -0.060 40.962 40.800 0.370 0.000 0.896 295 D HN 0.625 nan 8.370 nan 0.000 0.523 296 N N -0.036 118.788 118.700 0.205 0.000 2.364 296 N HA -0.208 4.567 4.740 0.059 0.000 0.183 296 N C 0.225 175.853 175.510 0.195 0.000 1.022 296 N CA 0.667 53.810 53.050 0.154 0.000 0.883 296 N CB -0.195 38.355 38.487 0.104 0.000 0.965 296 N HN 0.305 nan 8.380 nan 0.000 0.438 297 Y N -0.660 119.711 120.300 0.118 0.000 2.519 297 Y HA 0.483 5.070 4.550 0.061 0.000 0.336 297 Y C -1.293 174.739 175.900 0.220 0.000 1.089 297 Y CA -0.744 57.420 58.100 0.107 0.000 1.025 297 Y CB 1.696 40.190 38.460 0.057 0.000 1.318 297 Y HN 0.039 nan 8.280 nan 0.000 0.452 298 T N 6.110 119.950 114.554 -1.191 0.000 3.343 298 T HA 0.102 4.487 4.350 0.059 0.000 0.383 298 T C -0.123 174.246 174.700 -0.551 0.000 1.615 298 T CA -0.170 61.541 62.100 -0.649 0.000 1.153 298 T CB -0.062 68.690 68.868 -0.194 0.000 1.434 298 T HN 0.964 nan 8.240 nan 0.000 0.476 299 W N 5.254 126.340 121.300 -0.357 0.000 2.424 299 W HA -0.004 4.684 4.660 0.047 0.000 0.264 299 W C 0.916 177.428 176.519 -0.012 0.000 1.229 299 W CA 0.527 57.826 57.345 -0.077 0.000 1.208 299 W CB -1.232 28.299 29.460 0.119 0.000 1.127 299 W HN 0.650 nan 8.180 nan 0.000 0.588 300 L N 1.166 121.968 121.223 -0.702 0.000 2.275 300 L HA -0.169 4.206 4.340 0.059 0.000 0.215 300 L C 2.110 178.734 176.870 -0.410 0.000 1.119 300 L CA 1.341 55.750 54.840 -0.718 0.000 0.790 300 L CB -0.747 40.963 42.059 -0.581 0.000 0.919 300 L HN -0.147 nan 8.230 nan 0.000 0.443 301 D N 0.069 120.271 120.400 -0.329 0.000 2.310 301 D HA -0.114 4.562 4.640 0.059 0.000 0.212 301 D C 1.283 177.484 176.300 -0.166 0.000 0.965 301 D CA 0.958 54.803 54.000 -0.257 0.000 0.879 301 D CB 0.057 40.721 40.800 -0.227 0.000 0.921 301 D HN 0.378 nan 8.370 nan 0.000 0.510 302 N N -0.937 117.703 118.700 -0.100 0.000 2.159 302 N HA 0.059 4.834 4.740 0.059 0.000 0.217 302 N C -0.730 174.805 175.510 0.042 0.000 1.223 302 N CA -0.171 52.870 53.050 -0.015 0.000 0.896 302 N CB 1.558 40.090 38.487 0.074 0.000 1.064 302 N HN 0.064 nan 8.380 nan 0.000 0.518 303 F N 1.978 121.797 119.950 -0.218 0.000 2.581 303 F HA 0.452 5.005 4.527 0.043 0.000 0.311 303 F C -2.076 173.491 175.800 -0.389 0.000 1.113 303 F CA -1.905 55.961 58.000 -0.222 0.000 0.935 303 F CB 2.454 41.379 39.000 -0.125 0.000 1.232 303 F HN -0.212 nan 8.300 nan 0.000 0.445 304 P HA 0.049 nan 4.420 nan 0.000 0.249 304 P C -0.485 176.435 177.300 -0.635 0.000 1.229 304 P CA 0.549 62.763 63.100 -1.477 0.000 0.788 304 P CB 0.715 31.633 31.700 -1.304 0.000 1.072 305 V N 1.690 121.317 119.914 -0.480 0.000 2.370 305 V HA 0.299 4.454 4.120 0.059 0.000 0.283 305 V C 0.628 176.591 176.094 -0.218 0.000 1.023 305 V CA -0.873 61.234 62.300 -0.323 0.000 0.857 305 V CB 1.311 32.916 31.823 -0.364 0.000 0.985 305 V HN -0.095 nan 8.190 nan 0.000 0.443 306 R N 3.518 123.933 120.500 -0.141 0.000 2.421 306 R HA 0.440 4.815 4.340 0.059 0.000 0.305 306 R C 1.213 177.459 176.300 -0.090 0.000 1.039 306 R CA 1.244 57.297 56.100 -0.080 0.000 1.003 306 R CB 0.028 30.301 30.300 -0.044 0.000 0.959 306 R HN 1.115 nan 8.270 nan 0.000 0.427 307 G N 3.478 112.232 108.800 -0.077 0.000 2.148 307 G HA2 -0.343 3.653 3.960 0.059 0.000 0.254 307 G HA3 -0.343 3.653 3.960 0.059 0.000 0.254 307 G C 0.043 174.880 174.900 -0.104 0.000 0.981 307 G CA 0.446 45.502 45.100 -0.073 0.000 0.670 307 G HN 0.617 nan 8.290 nan 0.000 0.528 308 R N 0.257 120.660 120.500 -0.162 0.000 2.215 308 R HA 0.495 4.870 4.340 0.059 0.000 0.337 308 R C 0.501 176.662 176.300 -0.232 0.000 1.010 308 R CA -0.755 55.223 56.100 -0.202 0.000 0.871 308 R CB 0.317 30.424 30.300 -0.322 0.000 1.134 308 R HN 0.095 nan 8.270 nan 0.000 0.477 309 K N 2.765 123.034 120.400 -0.219 0.000 2.448 309 K HA 0.005 4.361 4.320 0.059 0.000 0.278 309 K C -0.648 175.451 176.600 -0.835 0.000 1.009 309 K CA 0.303 56.333 56.287 -0.428 0.000 0.995 309 K CB 0.434 32.758 32.500 -0.294 0.000 0.917 309 K HN 0.547 nan 8.250 nan 0.000 0.481 310 N N 3.234 121.314 118.700 -1.032 0.000 2.405 310 N HA 0.400 5.176 4.740 0.059 0.000 0.285 310 N C -1.484 173.279 175.510 -1.245 0.000 1.262 310 N CA -0.551 51.864 53.050 -1.059 0.000 0.773 310 N CB 1.045 39.278 38.487 -0.424 0.000 1.490 310 N HN 0.536 nan 8.380 nan 0.000 0.486 311 W N 2.573 123.810 121.300 -0.105 0.000 2.291 311 W HA 0.306 5.002 4.660 0.059 0.000 0.288 311 W C -2.144 174.282 176.519 -0.155 0.000 0.976 311 W CA -1.012 56.269 57.345 -0.107 0.000 1.744 311 W CB 1.341 30.772 29.460 -0.049 0.000 1.815 311 W HN 0.444 nan 8.180 nan 0.000 0.396 312 P HA 0.080 nan 4.420 nan 0.000 0.261 312 P C 0.025 177.265 177.300 -0.100 0.000 1.268 312 P CA 0.488 63.435 63.100 -0.255 0.000 0.833 312 P CB 0.350 31.792 31.700 -0.429 0.000 1.231 313 F N -0.296 119.823 119.950 0.282 0.000 2.535 313 F HA 0.286 4.850 4.527 0.061 0.000 0.367 313 F C 1.859 177.631 175.800 -0.046 0.000 1.096 313 F CA -1.222 56.872 58.000 0.158 0.000 1.088 313 F CB 0.865 39.924 39.000 0.099 0.000 1.387 313 F HN -0.429 nan 8.300 nan 0.000 0.494 314 V N -1.821 117.965 119.914 -0.213 0.000 3.596 314 V HA 0.316 4.472 4.120 0.059 0.000 0.289 314 V C -0.762 174.968 176.094 -0.608 0.000 1.336 314 V CA 0.257 62.225 62.300 -0.552 0.000 1.137 314 V CB -1.232 30.025 31.823 -0.943 0.000 0.966 314 V HN 0.406 nan 8.190 nan 0.000 0.428 315 F N 2.459 122.409 119.950 -0.000 0.000 2.539 315 F HA 0.605 5.167 4.527 0.059 0.000 0.328 315 F C 0.249 176.086 175.800 0.062 0.000 1.148 315 F CA -1.940 56.046 58.000 -0.023 0.000 0.940 315 F CB 1.282 40.278 39.000 -0.007 0.000 1.194 315 F HN 0.205 nan 8.300 nan 0.000 0.438 316 D N -0.504 120.017 120.400 0.201 0.000 2.349 316 D HA -0.032 4.643 4.640 0.059 0.000 0.239 316 D C 1.414 177.810 176.300 0.160 0.000 1.315 316 D CA 0.247 54.349 54.000 0.171 0.000 0.937 316 D CB 0.046 40.904 40.800 0.096 0.000 1.133 316 D HN 0.565 nan 8.370 nan 0.000 0.489 317 T N -3.653 111.006 114.554 0.176 0.000 3.139 317 T HA -0.135 4.251 4.350 0.059 0.000 0.267 317 T C 0.764 175.497 174.700 0.055 0.000 1.164 317 T CA 0.967 63.156 62.100 0.149 0.000 1.075 317 T CB -0.443 68.537 68.868 0.186 0.000 0.904 317 T HN 0.557 nan 8.240 nan 0.000 0.540 318 E N 0.467 120.672 120.200 0.010 0.000 2.685 318 E HA 0.420 4.805 4.350 0.059 0.000 0.208 318 E C 0.178 176.677 176.600 -0.168 0.000 0.996 318 E CA -0.314 56.052 56.400 -0.056 0.000 1.054 318 E CB 0.106 29.789 29.700 -0.029 0.000 1.075 318 E HN 0.400 nan 8.360 nan 0.000 0.460 319 L N 0.649 121.717 121.223 -0.257 0.000 3.976 319 L HA -0.309 4.066 4.340 0.059 0.000 0.418 319 L C 0.237 176.788 176.870 -0.532 0.000 1.177 319 L CA 0.896 55.338 54.840 -0.664 0.000 0.968 319 L CB -1.545 39.933 42.059 -0.969 0.000 1.933 319 L HN 0.367 nan 8.230 nan 0.000 0.976 320 Q N 1.008 120.718 119.800 -0.151 0.000 2.274 320 Q HA 0.427 4.802 4.340 0.059 0.000 0.260 320 Q C -2.057 174.012 176.000 0.115 0.000 0.974 320 Q CA -1.906 53.884 55.803 -0.022 0.000 0.876 320 Q CB 2.142 30.879 28.738 -0.001 0.000 1.297 320 Q HN -0.055 nan 8.270 nan 0.000 0.446 321 P HA 0.011 nan 4.420 nan 0.000 0.268 321 P C -1.093 176.151 177.300 -0.094 0.000 1.205 321 P CA 0.273 63.235 63.100 -0.231 0.000 0.771 321 P CB 1.015 32.200 31.700 -0.857 0.000 0.858 322 K N 1.621 121.933 120.400 -0.146 0.000 2.177 322 K HA 0.182 4.538 4.320 0.059 0.000 0.238 322 K C 0.960 177.608 176.600 0.081 0.000 1.015 322 K CA -0.600 55.684 56.287 -0.006 0.000 0.922 322 K CB 0.331 32.813 32.500 -0.030 0.000 1.127 322 K HN 0.210 nan 8.250 nan 0.000 0.469 323 D N 0.172 120.662 120.400 0.151 0.000 2.265 323 D HA -0.149 4.527 4.640 0.059 0.000 0.208 323 D C 1.632 178.037 176.300 0.174 0.000 0.977 323 D CA 1.408 55.553 54.000 0.241 0.000 0.871 323 D CB -0.026 40.867 40.800 0.155 0.000 0.925 323 D HN 0.508 nan 8.370 nan 0.000 0.485 324 S N -0.694 115.036 115.700 0.050 0.000 2.428 324 S HA -0.132 4.374 4.470 0.059 0.000 0.230 324 S C 1.939 176.425 174.600 -0.191 0.000 1.014 324 S CA 0.006 58.189 58.200 -0.027 0.000 0.957 324 S CB -0.660 62.518 63.200 -0.037 0.000 0.784 324 S HN 0.305 nan 8.310 nan 0.000 0.499 325 F N 1.928 121.600 119.950 -0.463 0.000 2.065 325 F HA -0.075 4.486 4.527 0.058 0.000 0.298 325 F C 1.825 177.298 175.800 -0.544 0.000 1.112 325 F CA 1.483 59.049 58.000 -0.723 0.000 1.212 325 F CB -0.790 37.598 39.000 -1.020 0.000 0.975 325 F HN 0.216 nan 8.300 nan 0.000 0.476 326 W N 0.544 121.757 121.300 -0.146 0.000 2.363 326 W HA -0.085 4.611 4.660 0.060 0.000 0.296 326 W C 1.985 178.384 176.519 -0.200 0.000 1.212 326 W CA 0.555 57.778 57.345 -0.204 0.000 1.260 326 W CB -0.473 28.994 29.460 0.011 0.000 1.131 326 W HN -0.229 nan 8.180 nan 0.000 0.530 327 R N 0.332 120.863 120.500 0.052 0.000 2.328 327 R HA 0.121 4.496 4.340 0.059 0.000 0.206 327 R C 1.027 177.312 176.300 -0.026 0.000 0.990 327 R CA 0.679 56.803 56.100 0.039 0.000 1.085 327 R CB -0.715 29.632 30.300 0.079 0.000 0.998 327 R HN 0.401 nan 8.270 nan 0.000 0.484 328 I N -0.130 120.329 120.570 -0.185 0.000 4.526 328 I HA 0.086 4.292 4.170 0.059 0.000 0.330 328 I C 0.014 176.039 176.117 -0.154 0.000 1.323 328 I CA -0.304 60.862 61.300 -0.222 0.000 1.218 328 I CB 0.619 38.287 38.000 -0.554 0.000 1.233 328 I HN -0.154 nan 8.210 nan 0.000 0.430 329 I N 2.383 122.772 120.570 -0.302 0.000 2.775 329 I HA 0.022 4.228 4.170 0.059 0.000 0.290 329 I C 1.287 177.295 176.117 -0.181 0.000 1.203 329 I CA 0.550 61.698 61.300 -0.252 0.000 1.433 329 I CB -0.670 37.148 38.000 -0.303 0.000 1.354 329 I HN 0.016 nan 8.210 nan 0.000 0.579 330 G N 4.631 113.149 108.800 -0.470 0.000 2.616 330 G HA2 0.199 4.195 3.960 0.059 0.000 0.268 330 G HA3 0.199 4.195 3.960 0.059 0.000 0.268 330 G C 0.415 175.039 174.900 -0.461 0.000 1.213 330 G CA -0.360 44.183 45.100 -0.929 0.000 0.926 330 G HN 0.725 nan 8.290 nan 0.000 0.523 331 Q N -0.639 118.925 119.800 -0.392 0.000 2.424 331 Q HA 0.208 4.584 4.340 0.059 0.000 0.204 331 Q C -0.378 175.500 176.000 -0.204 0.000 0.933 331 Q CA 0.560 56.236 55.803 -0.211 0.000 0.929 331 Q CB 0.220 28.876 28.738 -0.136 0.000 1.037 331 Q HN 0.700 nan 8.270 nan 0.000 0.511 332 D N 0.000 120.221 120.400 -0.299 0.000 6.856 332 D HA 0.000 4.675 4.640 0.059 0.000 0.175 332 D CA 0.000 53.873 54.000 -0.211 0.000 0.868 332 D CB 0.000 40.727 40.800 -0.121 0.000 0.688 332 D HN 0.000 nan 8.370 nan 0.000 0.683