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 2j02_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.882 174.900 -0.030 0.000 0.946 2 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 3 N N 0.813 119.494 118.700 -0.031 0.000 3.634 3 N HA 0.434 5.174 4.740 -0.000 0.000 0.303 3 N C -0.636 174.846 175.510 -0.046 0.000 1.336 3 N CA -0.498 52.528 53.050 -0.040 0.000 0.652 3 N CB 0.052 38.519 38.487 -0.035 0.000 3.532 3 N HN 0.689 nan 8.380 nan 0.000 0.466 4 K N 0.622 120.995 120.400 -0.045 0.000 7.076 4 K HA -0.117 4.203 4.320 -0.000 0.000 0.747 4 K C 0.101 176.646 176.600 -0.091 0.000 2.505 4 K CA 0.375 56.634 56.287 -0.047 0.000 1.814 4 K CB -1.045 31.447 32.500 -0.014 0.000 2.142 4 K HN 0.578 nan 8.250 nan 0.000 0.274 5 I N 0.472 120.954 120.570 -0.147 0.000 3.138 5 I HA 0.141 4.311 4.170 -0.000 0.000 0.288 5 I C 0.545 176.597 176.117 -0.110 0.000 1.148 5 I CA -0.169 61.033 61.300 -0.162 0.000 1.315 5 I CB 0.380 38.196 38.000 -0.307 0.000 1.426 5 I HN 0.677 nan 8.210 nan 0.000 0.615 6 H N 5.241 124.193 119.070 -0.197 0.000 2.934 6 H HA 0.258 4.813 4.556 -0.000 0.000 0.273 6 H C -1.608 173.618 175.328 -0.170 0.000 1.121 6 H CA -1.807 54.080 56.048 -0.268 0.000 1.451 6 H CB 0.870 30.508 29.762 -0.206 0.000 1.469 6 H HN 0.432 nan 8.280 nan 0.000 0.476 7 P HA -0.230 nan 4.420 nan 0.000 0.223 7 P C 0.908 178.239 177.300 0.050 0.000 1.140 7 P CA 0.903 64.071 63.100 0.113 0.000 0.783 7 P CB 0.379 32.124 31.700 0.075 0.000 0.759 8 I N 0.294 120.758 120.570 -0.178 0.000 2.641 8 I HA 0.033 4.203 4.170 -0.000 0.000 0.232 8 I C 2.825 178.762 176.117 -0.301 0.000 1.060 8 I CA 1.525 62.645 61.300 -0.301 0.000 1.417 8 I CB -2.222 35.441 38.000 -0.562 0.000 1.227 8 I HN -0.006 nan 8.210 nan 0.000 0.434 9 G N 0.678 109.208 108.800 -0.449 0.000 2.532 9 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.222 9 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.222 9 G C 1.617 176.468 174.900 -0.082 0.000 1.102 9 G CA 0.726 45.667 45.100 -0.265 0.000 0.742 9 G HN 0.259 nan 8.290 nan 0.000 0.577 10 F N 1.749 121.589 119.950 -0.184 0.000 2.037 10 F HA 0.089 4.616 4.527 -0.000 0.000 0.291 10 F C 2.638 178.373 175.800 -0.108 0.000 1.137 10 F CA 1.054 58.987 58.000 -0.111 0.000 1.178 10 F CB -0.369 38.592 39.000 -0.065 0.000 0.995 10 F HN -0.064 nan 8.300 nan 0.000 0.472 11 R N 1.045 121.447 120.500 -0.165 0.000 2.127 11 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 11 R C 2.298 178.458 176.300 -0.234 0.000 1.134 11 R CA 0.778 56.715 56.100 -0.272 0.000 0.975 11 R CB -1.622 28.608 30.300 -0.117 0.000 0.865 11 R HN 0.396 nan 8.270 nan 0.000 0.447 12 L N 0.337 121.412 121.223 -0.245 0.000 2.252 12 L HA -0.348 3.992 4.340 -0.000 0.000 0.246 12 L C 2.043 178.723 176.870 -0.316 0.000 1.123 12 L CA 2.771 57.386 54.840 -0.375 0.000 0.844 12 L CB -1.777 39.998 42.059 -0.473 0.000 0.970 12 L HN 0.385 nan 8.230 nan 0.000 0.440 13 G N -0.040 108.620 108.800 -0.232 0.000 2.802 13 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.222 13 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.222 13 G C 1.142 176.059 174.900 0.028 0.000 1.248 13 G CA 1.418 46.495 45.100 -0.038 0.000 0.787 13 G HN 0.550 nan 8.290 nan 0.000 0.643 14 I N -1.905 118.637 120.570 -0.047 0.000 3.674 14 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 14 I C 1.895 177.992 176.117 -0.033 0.000 1.270 14 I CA 0.421 61.708 61.300 -0.020 0.000 0.949 14 I CB 1.197 39.169 38.000 -0.047 0.000 1.474 14 I HN 0.525 nan 8.210 nan 0.000 0.636 15 T N 0.787 115.333 114.554 -0.013 0.000 13.359 15 T HA -0.368 3.982 4.350 -0.000 0.000 0.419 15 T C 0.426 175.131 174.700 0.009 0.000 1.441 15 T CA 1.930 64.027 62.100 -0.005 0.000 2.357 15 T CB -1.027 67.828 68.868 -0.023 0.000 2.803 15 T HN 0.748 nan 8.240 nan 0.000 0.589 16 R N 3.944 124.434 120.500 -0.017 0.000 2.298 16 R HA 0.413 4.753 4.340 -0.000 0.000 0.310 16 R C -0.982 175.318 176.300 0.000 0.000 1.068 16 R CA -0.119 55.973 56.100 -0.013 0.000 0.957 16 R CB 0.403 30.674 30.300 -0.050 0.000 1.003 16 R HN 0.381 nan 8.270 nan 0.000 0.454 17 D N 2.823 123.275 120.400 0.086 0.000 2.340 17 D HA 0.163 4.802 4.640 -0.000 0.000 0.251 17 D C -0.042 176.407 176.300 0.248 0.000 1.080 17 D CA -0.230 53.923 54.000 0.255 0.000 0.971 17 D CB 0.456 41.417 40.800 0.267 0.000 1.137 17 D HN 0.431 nan 8.370 nan 0.000 0.475 18 W N 1.151 122.438 121.300 -0.021 0.000 2.435 18 W HA -0.079 4.580 4.660 -0.000 0.000 0.337 18 W C 1.530 178.045 176.519 -0.006 0.000 1.300 18 W CA 0.171 57.502 57.345 -0.023 0.000 1.298 18 W CB 0.343 29.777 29.460 -0.043 0.000 1.217 18 W HN 0.594 nan 8.180 nan 0.000 0.565 19 E N 1.798 122.088 120.200 0.150 0.000 2.409 19 E HA -0.127 4.223 4.350 -0.000 0.000 0.198 19 E C 0.271 176.961 176.600 0.150 0.000 1.024 19 E CA 0.614 57.072 56.400 0.096 0.000 0.861 19 E CB 0.285 30.008 29.700 0.039 0.000 0.788 19 E HN 0.157 nan 8.360 nan 0.000 0.521 20 S N -0.116 115.722 115.700 0.229 0.000 2.776 20 S HA 0.336 4.806 4.470 -0.000 0.000 0.284 20 S C -1.312 173.422 174.600 0.225 0.000 1.160 20 S CA -0.957 57.413 58.200 0.283 0.000 1.051 20 S CB 0.617 64.015 63.200 0.330 0.000 1.037 20 S HN 0.277 nan 8.310 nan 0.000 0.485 21 R N 4.591 125.235 120.500 0.240 0.000 2.476 21 R HA 0.793 5.133 4.340 -0.000 0.000 0.305 21 R C -0.549 175.862 176.300 0.186 0.000 0.965 21 R CA -0.793 55.324 56.100 0.028 0.000 0.867 21 R CB 1.008 31.321 30.300 0.022 0.000 1.176 21 R HN 0.667 nan 8.270 nan 0.000 0.447 22 W N 1.572 122.851 121.300 -0.035 0.000 2.698 22 W HA 0.384 5.044 4.660 -0.000 0.000 0.445 22 W C -2.252 174.299 176.519 0.053 0.000 1.013 22 W CA -1.129 56.214 57.345 -0.003 0.000 1.202 22 W CB 0.257 29.702 29.460 -0.025 0.000 1.453 22 W HN 0.493 nan 8.180 nan 0.000 0.610 23 Y N 1.249 121.736 120.300 0.311 0.000 2.615 23 Y HA 0.749 5.299 4.550 -0.000 0.000 0.341 23 Y C -1.079 175.054 175.900 0.387 0.000 1.089 23 Y CA -0.516 57.673 58.100 0.149 0.000 1.049 23 Y CB 1.779 40.280 38.460 0.068 0.000 1.296 23 Y HN 0.955 nan 8.280 nan 0.000 0.470 24 A N 1.623 123.753 122.820 -1.149 0.000 2.590 24 A HA 0.614 4.934 4.320 -0.000 0.000 0.296 24 A C -1.019 176.169 177.584 -0.661 0.000 1.050 24 A CA -0.280 51.440 52.037 -0.528 0.000 0.697 24 A CB 0.400 19.474 19.000 0.122 0.000 1.277 24 A HN 1.399 nan 8.150 nan 0.000 0.411 25 G N -0.049 108.645 108.800 -0.176 0.000 2.528 25 G HA2 0.468 4.428 3.960 -0.000 0.000 0.289 25 G HA3 0.468 4.428 3.960 -0.000 0.000 0.289 25 G C 0.740 175.679 174.900 0.065 0.000 1.192 25 G CA -0.052 45.053 45.100 0.009 0.000 0.921 25 G HN 1.114 nan 8.290 nan 0.000 0.512 26 K N -0.095 120.331 120.400 0.044 0.000 2.160 26 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 26 K C 1.883 178.530 176.600 0.077 0.000 1.047 26 K CA 1.034 57.338 56.287 0.028 0.000 0.930 26 K CB -0.069 32.435 32.500 0.008 0.000 0.720 26 K HN 0.239 nan 8.250 nan 0.000 0.450 27 K N 1.198 121.651 120.400 0.088 0.000 1.987 27 K HA -0.100 4.220 4.320 -0.000 0.000 0.216 27 K C 0.658 177.353 176.600 0.158 0.000 1.051 27 K CA 1.511 57.857 56.287 0.100 0.000 0.942 27 K CB -0.148 32.401 32.500 0.081 0.000 0.722 27 K HN 0.411 nan 8.250 nan 0.000 0.444 28 Q N -1.358 118.547 119.800 0.175 0.000 2.327 28 Q HA 0.241 4.581 4.340 -0.000 0.000 0.270 28 Q C -0.605 175.559 176.000 0.273 0.000 1.022 28 Q CA -0.197 55.764 55.803 0.263 0.000 0.773 28 Q CB 1.803 30.633 28.738 0.154 0.000 1.251 28 Q HN 0.313 nan 8.270 nan 0.000 0.457 29 Y N 1.926 122.314 120.300 0.146 0.000 2.623 29 Y HA 0.096 4.646 4.550 -0.000 0.000 0.274 29 Y C 1.711 177.695 175.900 0.141 0.000 1.126 29 Y CA 0.059 58.251 58.100 0.152 0.000 1.061 29 Y CB 0.495 38.975 38.460 0.034 0.000 1.370 29 Y HN 0.505 nan 8.280 nan 0.000 0.537 30 R N 0.131 120.807 120.500 0.294 0.000 2.193 30 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 30 R C 1.249 177.512 176.300 -0.063 0.000 1.110 30 R CA 1.883 58.040 56.100 0.095 0.000 0.988 30 R CB -0.279 29.972 30.300 -0.081 0.000 0.871 30 R HN 0.484 nan 8.270 nan 0.000 0.458 31 H N 0.456 119.578 119.070 0.087 0.000 2.329 31 H HA -0.019 4.537 4.556 -0.000 0.000 0.306 31 H C 2.010 177.313 175.328 -0.041 0.000 1.062 31 H CA 1.356 57.415 56.048 0.019 0.000 1.364 31 H CB -0.133 29.630 29.762 0.003 0.000 1.409 31 H HN 0.198 nan 8.280 nan 0.000 0.519 32 L N 1.028 122.272 121.223 0.035 0.000 2.549 32 L HA -0.122 4.218 4.340 -0.000 0.000 0.230 32 L C 2.231 179.018 176.870 -0.139 0.000 1.162 32 L CA 0.187 54.875 54.840 -0.252 0.000 0.834 32 L CB -0.163 41.511 42.059 -0.642 0.000 0.947 32 L HN 0.110 nan 8.230 nan 0.000 0.452 33 L N -0.254 121.012 121.223 0.071 0.000 2.185 33 L HA -0.026 4.314 4.340 -0.000 0.000 0.198 33 L C 2.180 179.098 176.870 0.080 0.000 1.079 33 L CA 1.172 56.101 54.840 0.149 0.000 0.780 33 L CB -0.376 41.768 42.059 0.141 0.000 0.955 33 L HN 0.067 nan 8.230 nan 0.000 0.462 34 L N -0.201 121.053 121.223 0.052 0.000 1.997 34 L HA -0.305 4.035 4.340 -0.000 0.000 0.216 34 L C 2.449 179.332 176.870 0.022 0.000 1.074 34 L CA 2.306 57.167 54.840 0.035 0.000 0.763 34 L CB -0.453 41.622 42.059 0.026 0.000 0.890 34 L HN 0.577 nan 8.230 nan 0.000 0.434 35 E N -0.124 120.076 120.200 0.001 0.000 2.013 35 E HA -0.335 4.015 4.350 -0.000 0.000 0.202 35 E C 1.827 178.404 176.600 -0.039 0.000 1.018 35 E CA 2.036 58.415 56.400 -0.036 0.000 0.834 35 E CB -0.207 29.438 29.700 -0.092 0.000 0.770 35 E HN 0.535 nan 8.360 nan 0.000 0.459 36 D N -0.348 120.017 120.400 -0.058 0.000 2.254 36 D HA -0.201 4.439 4.640 -0.000 0.000 0.201 36 D C 1.881 178.202 176.300 0.035 0.000 0.998 36 D CA 1.125 55.118 54.000 -0.012 0.000 0.885 36 D CB -0.134 40.721 40.800 0.090 0.000 0.915 36 D HN 0.167 nan 8.370 nan 0.000 0.460 37 Q N 0.141 119.965 119.800 0.039 0.000 2.013 37 Q HA 0.009 4.349 4.340 -0.000 0.000 0.195 37 Q C 2.033 178.048 176.000 0.024 0.000 0.974 37 Q CA 1.252 57.081 55.803 0.043 0.000 0.826 37 Q CB -0.077 28.690 28.738 0.048 0.000 0.895 37 Q HN 0.358 nan 8.270 nan 0.000 0.448 38 R N -0.014 120.496 120.500 0.015 0.000 2.211 38 R HA -0.117 4.223 4.340 -0.000 0.000 0.240 38 R C 2.015 178.317 176.300 0.003 0.000 1.144 38 R CA 1.506 57.611 56.100 0.009 0.000 0.992 38 R CB -0.820 29.483 30.300 0.006 0.000 0.869 38 R HN 0.270 nan 8.270 nan 0.000 0.462 39 I N 1.283 121.852 120.570 -0.001 0.000 2.094 39 I HA -0.219 3.951 4.170 -0.000 0.000 0.234 39 I C 2.656 178.777 176.117 0.007 0.000 1.063 39 I CA 1.398 62.695 61.300 -0.004 0.000 1.328 39 I CB -0.385 37.607 38.000 -0.014 0.000 1.058 39 I HN 0.107 nan 8.210 nan 0.000 0.400 40 R N 0.896 121.405 120.500 0.015 0.000 2.139 40 R HA -0.158 4.182 4.340 -0.000 0.000 0.243 40 R C 2.360 178.669 176.300 0.015 0.000 1.145 40 R CA 1.436 57.548 56.100 0.020 0.000 0.976 40 R CB -0.840 29.479 30.300 0.031 0.000 0.866 40 R HN 0.545 nan 8.270 nan 0.000 0.449 41 G N 1.352 110.160 108.800 0.013 0.000 2.446 41 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 41 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 41 G C 1.317 176.220 174.900 0.004 0.000 1.168 41 G CA 0.518 45.623 45.100 0.008 0.000 0.771 41 G HN 0.180 nan 8.290 nan 0.000 0.551 42 L N 0.331 121.557 121.223 0.006 0.000 2.044 42 L HA 0.217 4.557 4.340 -0.000 0.000 0.205 42 L C 2.787 179.664 176.870 0.012 0.000 1.075 42 L CA 1.104 55.948 54.840 0.006 0.000 0.747 42 L CB -0.398 41.663 42.059 0.005 0.000 0.903 42 L HN 0.201 nan 8.230 nan 0.000 0.435 43 L N -0.683 120.549 121.223 0.014 0.000 2.042 43 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 43 L C 2.410 179.297 176.870 0.029 0.000 1.076 43 L CA 1.579 56.432 54.840 0.022 0.000 0.749 43 L CB -0.719 41.353 42.059 0.022 0.000 0.893 43 L HN 0.363 nan 8.230 nan 0.000 0.432 44 E N -0.145 120.066 120.200 0.019 0.000 2.268 44 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 44 E C 1.757 178.363 176.600 0.010 0.000 0.995 44 E CA 0.700 57.107 56.400 0.012 0.000 0.836 44 E CB 0.144 29.835 29.700 -0.015 0.000 0.763 44 E HN 0.503 nan 8.360 nan 0.000 0.491 45 K N 1.281 121.687 120.400 0.011 0.000 2.118 45 K HA -0.008 4.312 4.320 -0.000 0.000 0.204 45 K C 0.653 177.286 176.600 0.055 0.000 1.049 45 K CA 0.361 56.657 56.287 0.014 0.000 1.016 45 K CB -0.098 32.405 32.500 0.005 0.000 1.204 45 K HN -0.034 nan 8.250 nan 0.000 0.456 46 E N 1.654 121.878 120.200 0.041 0.000 2.574 46 E HA -0.050 4.300 4.350 -0.000 0.000 0.306 46 E C 0.001 176.630 176.600 0.047 0.000 1.166 46 E CA 0.153 56.580 56.400 0.044 0.000 1.263 46 E CB -0.065 29.650 29.700 0.026 0.000 1.078 46 E HN 0.186 nan 8.360 nan 0.000 0.481 47 L N 0.178 121.445 121.223 0.073 0.000 5.660 47 L HA -0.041 4.299 4.340 -0.000 0.000 0.574 47 L C 0.698 177.622 176.870 0.090 0.000 0.643 47 L CA 0.119 54.995 54.840 0.059 0.000 2.406 47 L CB -0.692 41.397 42.059 0.049 0.000 1.909 47 L HN 0.305 nan 8.230 nan 0.000 0.575 48 Y N 1.492 121.782 120.300 -0.017 0.000 2.151 48 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 48 Y C 2.124 178.009 175.900 -0.024 0.000 1.166 48 Y CA 2.160 60.246 58.100 -0.024 0.000 1.163 48 Y CB -0.700 37.742 38.460 -0.030 0.000 0.974 48 Y HN 0.266 nan 8.280 nan 0.000 0.511 49 S N 0.061 115.641 115.700 -0.199 0.000 2.559 49 S HA -0.112 4.358 4.470 -0.000 0.000 0.250 49 S C 1.902 176.377 174.600 -0.207 0.000 0.977 49 S CA 0.795 58.819 58.200 -0.294 0.000 0.958 49 S CB -0.599 62.518 63.200 -0.139 0.000 0.751 49 S HN 0.643 nan 8.310 nan 0.000 0.534 50 A N 0.344 123.086 122.820 -0.130 0.000 2.167 50 A HA 0.569 4.889 4.320 -0.000 0.000 0.208 50 A C 1.368 178.913 177.584 -0.066 0.000 1.198 50 A CA 0.440 52.432 52.037 -0.075 0.000 0.863 50 A CB -0.345 18.640 19.000 -0.025 0.000 0.904 50 A HN 0.929 nan 8.150 nan 0.000 0.484 51 G N 0.892 109.655 108.800 -0.060 0.000 2.417 51 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.291 51 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.291 51 G C 0.003 174.921 174.900 0.030 0.000 1.094 51 G CA 0.149 45.246 45.100 -0.005 0.000 1.146 51 G HN 1.439 nan 8.290 nan 0.000 0.519 52 L N -1.347 119.909 121.223 0.056 0.000 2.416 52 L HA 0.743 5.083 4.340 -0.000 0.000 0.272 52 L C 0.913 177.808 176.870 0.041 0.000 1.161 52 L CA -0.099 54.772 54.840 0.052 0.000 0.845 52 L CB 1.408 43.500 42.059 0.055 0.000 1.119 52 L HN 0.569 nan 8.230 nan 0.000 0.464 53 A N 4.198 127.042 122.820 0.038 0.000 2.827 53 A HA 0.558 4.878 4.320 -0.000 0.000 0.300 53 A C 0.317 177.890 177.584 -0.018 0.000 1.237 53 A CA -0.421 51.625 52.037 0.014 0.000 0.964 53 A CB -0.218 18.795 19.000 0.022 0.000 1.143 53 A HN 0.938 nan 8.150 nan 0.000 0.554 54 R N -2.318 118.160 120.500 -0.037 0.000 4.137 54 R HA 0.149 4.489 4.340 -0.000 0.000 0.260 54 R C -2.341 173.896 176.300 -0.104 0.000 0.948 54 R CA -0.306 55.728 56.100 -0.110 0.000 0.949 54 R CB 0.207 30.353 30.300 -0.257 0.000 1.337 54 R HN 0.193 nan 8.270 nan 0.000 0.568 55 V N 2.851 122.711 119.914 -0.090 0.000 2.670 55 V HA 0.162 4.282 4.120 -0.000 0.000 0.258 55 V C -0.507 175.581 176.094 -0.010 0.000 0.906 55 V CA -0.586 61.695 62.300 -0.030 0.000 0.887 55 V CB 0.947 32.776 31.823 0.011 0.000 1.059 55 V HN 0.755 nan 8.190 nan 0.000 0.484 56 D N 2.319 122.697 120.400 -0.037 0.000 2.364 56 D HA 0.363 5.003 4.640 -0.000 0.000 0.236 56 D C -0.325 176.025 176.300 0.083 0.000 1.221 56 D CA 0.707 54.730 54.000 0.038 0.000 0.891 56 D CB 0.680 41.516 40.800 0.060 0.000 1.190 56 D HN 0.410 nan 8.370 nan 0.000 0.449 57 I N 1.313 121.960 120.570 0.129 0.000 2.685 57 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 57 I C -0.635 175.598 176.117 0.193 0.000 1.292 57 I CA -0.591 60.782 61.300 0.123 0.000 1.050 57 I CB 1.942 40.007 38.000 0.109 0.000 1.301 57 I HN 0.406 nan 8.210 nan 0.000 0.425 58 E N 5.438 125.706 120.200 0.115 0.000 2.392 58 E HA 0.741 5.091 4.350 -0.000 0.000 0.269 58 E C -1.085 175.532 176.600 0.028 0.000 0.924 58 E CA -0.952 55.536 56.400 0.148 0.000 0.784 58 E CB 3.249 33.020 29.700 0.118 0.000 1.292 58 E HN 0.466 nan 8.360 nan 0.000 0.447 59 R N -0.350 120.192 120.500 0.072 0.000 3.006 59 R HA 0.777 5.117 4.340 -0.000 0.000 0.261 59 R C -0.509 175.827 176.300 0.059 0.000 1.113 59 R CA -0.336 55.752 56.100 -0.020 0.000 0.973 59 R CB 1.119 31.290 30.300 -0.216 0.000 1.341 59 R HN 0.546 nan 8.270 nan 0.000 0.437 60 A N -0.406 122.431 122.820 0.028 0.000 1.544 60 A HA 0.557 4.877 4.320 -0.000 0.000 0.206 60 A C -1.249 176.357 177.584 0.037 0.000 1.895 60 A CA 0.640 52.713 52.037 0.060 0.000 1.585 60 A CB 0.355 19.381 19.000 0.043 0.000 1.485 60 A HN 0.941 nan 8.150 nan 0.000 0.342 61 A N -0.430 122.387 122.820 -0.004 0.000 2.411 61 A HA 0.527 4.847 4.320 -0.000 0.000 0.303 61 A C -0.126 177.437 177.584 -0.034 0.000 1.038 61 A CA 0.629 52.657 52.037 -0.015 0.000 1.011 61 A CB -0.320 18.684 19.000 0.006 0.000 1.505 61 A HN 0.923 nan 8.150 nan 0.000 0.380 62 D N -0.105 120.259 120.400 -0.060 0.000 2.328 62 D HA -0.194 4.446 4.640 -0.000 0.000 0.167 62 D C 0.419 176.680 176.300 -0.065 0.000 1.205 62 D CA 2.283 56.246 54.000 -0.062 0.000 1.128 62 D CB -0.827 39.948 40.800 -0.041 0.000 1.157 62 D HN 0.953 nan 8.370 nan 0.000 0.468 63 N N 0.790 119.455 118.700 -0.059 0.000 2.508 63 N HA 0.438 5.177 4.740 -0.000 0.000 0.285 63 N C -0.584 174.878 175.510 -0.079 0.000 1.144 63 N CA -0.268 52.751 53.050 -0.052 0.000 0.978 63 N CB 1.809 40.278 38.487 -0.029 0.000 1.180 63 N HN 0.055 nan 8.380 nan 0.000 0.484 64 V N 0.091 119.965 119.914 -0.067 0.000 2.711 64 V HA 0.427 4.547 4.120 -0.000 0.000 0.304 64 V C 1.029 177.099 176.094 -0.040 0.000 1.097 64 V CA -0.696 61.555 62.300 -0.083 0.000 0.906 64 V CB 0.906 32.665 31.823 -0.107 0.000 1.015 64 V HN 0.953 nan 8.190 nan 0.000 0.427 65 A N 3.633 126.440 122.820 -0.021 0.000 1.845 65 A HA 0.054 4.374 4.320 -0.000 0.000 0.215 65 A C 1.526 179.120 177.584 0.016 0.000 1.195 65 A CA 1.901 53.946 52.037 0.012 0.000 0.616 65 A CB -0.356 18.670 19.000 0.043 0.000 0.832 65 A HN 1.861 nan 8.150 nan 0.000 0.443 66 V N -0.466 119.456 119.914 0.014 0.000 3.525 66 V HA -0.242 3.878 4.120 -0.000 0.000 0.200 66 V C 0.567 176.687 176.094 0.044 0.000 0.451 66 V CA 0.973 63.284 62.300 0.019 0.000 1.037 66 V CB -3.314 28.510 31.823 0.002 0.000 1.164 66 V HN 0.609 nan 8.190 nan 0.000 1.195 67 T N 1.090 115.685 114.554 0.067 0.000 2.831 67 T HA 0.322 4.672 4.350 -0.000 0.000 0.291 67 T C 0.128 174.914 174.700 0.143 0.000 0.981 67 T CA 0.232 62.396 62.100 0.108 0.000 1.174 67 T CB 1.341 70.297 68.868 0.146 0.000 0.929 67 T HN 0.347 nan 8.240 nan 0.000 0.532 68 V N 5.561 125.565 119.914 0.150 0.000 2.378 68 V HA 0.248 4.368 4.120 -0.000 0.000 0.288 68 V C 0.223 176.460 176.094 0.237 0.000 1.016 68 V CA -0.852 61.542 62.300 0.155 0.000 0.840 68 V CB 0.734 32.607 31.823 0.082 0.000 0.994 68 V HN 0.909 nan 8.190 nan 0.000 0.431 69 H N 3.054 122.135 119.070 0.019 0.000 2.511 69 H HA 0.774 5.330 4.556 -0.000 0.000 0.346 69 H C -0.674 174.660 175.328 0.010 0.000 1.128 69 H CA -0.693 55.363 56.048 0.014 0.000 1.342 69 H CB 2.202 31.974 29.762 0.016 0.000 1.470 69 H HN 0.422 nan 8.280 nan 0.000 0.546 70 V N 0.085 120.068 119.914 0.114 0.000 3.258 70 V HA 0.270 4.390 4.120 -0.000 0.000 0.299 70 V C 0.187 176.298 176.094 0.030 0.000 1.376 70 V CA -0.436 61.900 62.300 0.060 0.000 1.063 70 V CB 1.727 33.572 31.823 0.036 0.000 1.103 70 V HN 0.883 nan 8.190 nan 0.000 0.451 71 A N 0.535 123.362 122.820 0.012 0.000 2.055 71 A HA 0.332 4.652 4.320 -0.000 0.000 0.205 71 A C 0.948 178.524 177.584 -0.014 0.000 1.235 71 A CA 0.544 52.580 52.037 -0.002 0.000 0.822 71 A CB 0.185 19.181 19.000 -0.008 0.000 0.903 71 A HN 0.606 nan 8.150 nan 0.000 0.473 72 K N 1.069 121.458 120.400 -0.019 0.000 2.606 72 K HA 0.261 4.581 4.320 -0.000 0.000 0.196 72 K C -2.188 174.399 176.600 -0.022 0.000 1.048 72 K CA -1.808 54.463 56.287 -0.026 0.000 1.017 72 K CB 1.279 33.754 32.500 -0.042 0.000 1.413 72 K HN 0.117 nan 8.250 nan 0.000 0.568 73 P HA -0.100 nan 4.420 nan 0.000 0.225 73 P C 1.248 178.539 177.300 -0.014 0.000 1.148 73 P CA 0.794 63.887 63.100 -0.012 0.000 0.779 73 P CB 0.277 31.970 31.700 -0.012 0.000 0.780 74 G N 0.714 109.503 108.800 -0.018 0.000 2.562 74 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.223 74 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.223 74 G C 1.409 176.298 174.900 -0.018 0.000 1.102 74 G CA 1.040 46.129 45.100 -0.018 0.000 0.742 74 G HN 0.323 nan 8.290 nan 0.000 0.587 75 V N 0.538 120.440 119.914 -0.020 0.000 3.643 75 V HA 0.024 4.144 4.120 -0.000 0.000 0.280 75 V C 2.621 178.708 176.094 -0.011 0.000 1.351 75 V CA 0.762 63.051 62.300 -0.018 0.000 1.073 75 V CB 0.548 32.354 31.823 -0.028 0.000 0.863 75 V HN 0.364 nan 8.190 nan 0.000 0.436 76 V N -0.524 119.385 119.914 -0.008 0.000 2.229 76 V HA -0.163 3.957 4.120 -0.000 0.000 0.243 76 V C 2.063 178.156 176.094 -0.001 0.000 1.042 76 V CA 1.914 64.213 62.300 -0.001 0.000 1.000 76 V CB -0.676 31.149 31.823 0.002 0.000 0.637 76 V HN 0.369 nan 8.190 nan 0.000 0.446 77 I N 1.122 121.689 120.570 -0.004 0.000 2.193 77 I HA 0.404 4.574 4.170 -0.000 0.000 0.240 77 I C 1.515 177.629 176.117 -0.005 0.000 1.084 77 I CA 1.370 62.667 61.300 -0.004 0.000 1.365 77 I CB -0.915 37.082 38.000 -0.006 0.000 1.064 77 I HN 0.754 nan 8.210 nan 0.000 0.410 78 G N 1.019 109.815 108.800 -0.007 0.000 2.362 78 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.517 78 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.517 78 G C -0.545 174.350 174.900 -0.007 0.000 1.256 78 G CA -0.522 44.574 45.100 -0.007 0.000 1.027 78 G HN 0.471 nan 8.290 nan 0.000 0.491 79 R N 0.375 120.871 120.500 -0.007 0.000 2.309 79 R HA 0.494 4.834 4.340 -0.000 0.000 0.331 79 R C 1.343 177.640 176.300 -0.006 0.000 1.116 79 R CA 0.678 56.774 56.100 -0.007 0.000 0.970 79 R CB 0.331 30.627 30.300 -0.006 0.000 1.024 79 R HN 2.583 nan 8.270 nan 0.000 0.472 80 G N 1.906 110.702 108.800 -0.006 0.000 2.328 80 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.256 80 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.256 80 G C 0.627 175.523 174.900 -0.006 0.000 1.014 80 G CA 0.102 45.199 45.100 -0.006 0.000 0.620 80 G HN 1.673 nan 8.290 nan 0.000 0.530 81 G N -0.898 107.899 108.800 -0.005 0.000 2.604 81 G HA2 0.329 4.289 3.960 -0.000 0.000 0.225 81 G HA3 0.329 4.289 3.960 -0.000 0.000 0.225 81 G C -0.285 174.613 174.900 -0.004 0.000 1.059 81 G CA 0.635 45.732 45.100 -0.005 0.000 1.203 81 G HN 0.935 nan 8.290 nan 0.000 0.630 82 E N -0.899 119.298 120.200 -0.004 0.000 2.862 82 E HA 0.160 4.510 4.350 -0.000 0.000 0.204 82 E C 1.644 178.242 176.600 -0.003 0.000 0.966 82 E CA -0.409 55.989 56.400 -0.004 0.000 1.257 82 E CB 0.915 30.613 29.700 -0.004 0.000 1.053 82 E HN 0.319 nan 8.360 nan 0.000 0.487 83 R N 1.316 121.814 120.500 -0.003 0.000 2.013 83 R HA 0.251 4.591 4.340 -0.000 0.000 0.198 83 R C 1.958 178.258 176.300 -0.001 0.000 1.407 83 R CA 0.610 56.709 56.100 -0.002 0.000 1.140 83 R CB -0.715 29.583 30.300 -0.003 0.000 1.011 83 R HN 0.157 nan 8.270 nan 0.000 0.472 84 I N 0.986 121.555 120.570 -0.001 0.000 2.300 84 I HA -0.337 3.833 4.170 -0.000 0.000 0.252 84 I C 1.981 178.098 176.117 -0.001 0.000 1.119 84 I CA 1.742 63.043 61.300 0.001 0.000 1.384 84 I CB -0.088 37.912 38.000 0.001 0.000 1.062 84 I HN 0.227 nan 8.210 nan 0.000 0.426 85 R N 0.864 121.362 120.500 -0.002 0.000 2.091 85 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 85 R C 2.215 178.513 176.300 -0.003 0.000 1.136 85 R CA 2.314 58.413 56.100 -0.003 0.000 0.959 85 R CB -0.892 29.407 30.300 -0.003 0.000 0.856 85 R HN 0.597 nan 8.270 nan 0.000 0.437 86 V N -1.590 118.323 119.914 -0.002 0.000 3.041 86 V HA -0.002 4.118 4.120 -0.000 0.000 0.260 86 V C 1.806 177.899 176.094 -0.001 0.000 1.105 86 V CA 1.252 63.551 62.300 -0.002 0.000 1.125 86 V CB -0.432 31.390 31.823 -0.001 0.000 0.730 86 V HN 0.219 nan 8.190 nan 0.000 0.479 87 L N -0.301 120.921 121.223 -0.000 0.000 2.095 87 L HA 0.044 4.384 4.340 -0.000 0.000 0.204 87 L C 3.044 179.913 176.870 -0.002 0.000 1.080 87 L CA 1.464 56.304 54.840 0.001 0.000 0.759 87 L CB -0.719 41.343 42.059 0.003 0.000 0.914 87 L HN 0.188 nan 8.230 nan 0.000 0.439 88 R N 0.237 120.735 120.500 -0.003 0.000 2.127 88 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 88 R C 2.163 178.458 176.300 -0.008 0.000 1.134 88 R CA 1.488 57.584 56.100 -0.006 0.000 0.975 88 R CB -0.255 30.042 30.300 -0.006 0.000 0.865 88 R HN 0.293 nan 8.270 nan 0.000 0.447 89 E N 1.305 121.501 120.200 -0.007 0.000 2.007 89 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 89 E C 1.750 178.345 176.600 -0.008 0.000 0.999 89 E CA 1.512 57.908 56.400 -0.007 0.000 0.811 89 E CB -0.056 29.640 29.700 -0.006 0.000 0.762 89 E HN 0.121 nan 8.360 nan 0.000 0.450 90 E N 0.601 120.798 120.200 -0.006 0.000 2.035 90 E HA -0.230 4.120 4.350 -0.000 0.000 0.204 90 E C 2.369 178.963 176.600 -0.009 0.000 1.025 90 E CA 1.574 57.971 56.400 -0.006 0.000 0.835 90 E CB -0.785 28.914 29.700 -0.002 0.000 0.764 90 E HN 0.372 nan 8.360 nan 0.000 0.457 91 L N 0.220 121.437 121.223 -0.010 0.000 2.197 91 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 91 L C 2.407 179.265 176.870 -0.021 0.000 1.095 91 L CA 1.316 56.147 54.840 -0.015 0.000 0.764 91 L CB -0.517 41.533 42.059 -0.015 0.000 0.897 91 L HN 0.107 nan 8.230 nan 0.000 0.436 92 A N -0.579 122.230 122.820 -0.018 0.000 1.984 92 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 92 A C 2.272 179.845 177.584 -0.019 0.000 1.173 92 A CA 0.592 52.617 52.037 -0.021 0.000 0.673 92 A CB -0.225 18.764 19.000 -0.019 0.000 0.830 92 A HN 0.224 nan 8.150 nan 0.000 0.453 93 K N -0.380 120.012 120.400 -0.014 0.000 2.442 93 K HA -0.173 4.147 4.320 -0.000 0.000 0.200 93 K C 1.127 177.719 176.600 -0.013 0.000 1.045 93 K CA 1.685 57.965 56.287 -0.012 0.000 0.937 93 K CB -0.195 32.300 32.500 -0.008 0.000 0.757 93 K HN 0.574 nan 8.250 nan 0.000 0.474 94 L N -4.805 116.409 121.223 -0.016 0.000 2.885 94 L HA 0.274 4.614 4.340 -0.000 0.000 0.251 94 L C 0.322 177.178 176.870 -0.024 0.000 1.071 94 L CA -0.252 54.578 54.840 -0.016 0.000 0.956 94 L CB -0.003 42.048 42.059 -0.013 0.000 1.483 94 L HN -0.333 nan 8.230 nan 0.000 0.525 95 T N 2.222 116.757 114.554 -0.030 0.000 2.739 95 T HA 0.465 4.815 4.350 -0.000 0.000 0.298 95 T C 1.151 175.826 174.700 -0.042 0.000 0.929 95 T CA 0.219 62.293 62.100 -0.043 0.000 1.014 95 T CB 0.867 69.704 68.868 -0.051 0.000 0.914 95 T HN 0.438 nan 8.240 nan 0.000 0.509 96 G N 3.596 112.370 108.800 -0.043 0.000 3.262 96 G HA2 0.074 4.033 3.960 -0.000 0.000 0.222 96 G HA3 0.074 4.033 3.960 -0.000 0.000 0.222 96 G C 0.380 175.253 174.900 -0.045 0.000 1.269 96 G CA -0.014 45.061 45.100 -0.040 0.000 1.032 96 G HN 0.486 nan 8.290 nan 0.000 0.502 97 K N -0.578 119.791 120.400 -0.051 0.000 2.313 97 K HA 0.270 4.590 4.320 -0.000 0.000 0.235 97 K C -0.489 176.085 176.600 -0.044 0.000 1.035 97 K CA -1.022 55.233 56.287 -0.054 0.000 0.868 97 K CB 1.029 33.484 32.500 -0.075 0.000 1.232 97 K HN -0.109 nan 8.250 nan 0.000 0.459 98 N N 2.262 120.937 118.700 -0.041 0.000 3.229 98 N HA 0.065 4.805 4.740 -0.000 0.000 0.275 98 N C -0.841 174.648 175.510 -0.035 0.000 1.225 98 N CA -0.176 52.855 53.050 -0.033 0.000 1.119 98 N CB 0.228 38.699 38.487 -0.026 0.000 1.392 98 N HN 0.418 nan 8.380 nan 0.000 0.520 99 V N 0.728 120.619 119.914 -0.038 0.000 2.521 99 V HA 0.539 4.659 4.120 -0.000 0.000 0.286 99 V C 0.992 177.071 176.094 -0.025 0.000 1.034 99 V CA -0.958 61.318 62.300 -0.039 0.000 1.045 99 V CB 0.251 32.048 31.823 -0.043 0.000 0.974 99 V HN 0.382 nan 8.190 nan 0.000 0.480 100 A N 5.092 127.900 122.820 -0.021 0.000 2.529 100 A HA 0.888 5.208 4.320 -0.000 0.000 0.269 100 A C -0.033 177.548 177.584 -0.006 0.000 1.509 100 A CA -0.652 51.378 52.037 -0.011 0.000 0.857 100 A CB 0.672 19.668 19.000 -0.006 0.000 1.531 100 A HN 1.567 nan 8.150 nan 0.000 0.541 101 L N 0.273 121.497 121.223 0.002 0.000 2.722 101 L HA 0.187 4.527 4.340 -0.000 0.000 0.244 101 L C -1.238 175.640 176.870 0.014 0.000 1.023 101 L CA -0.522 54.324 54.840 0.009 0.000 0.988 101 L CB 0.443 42.505 42.059 0.005 0.000 1.245 101 L HN 0.778 nan 8.230 nan 0.000 0.508 102 N N 1.569 120.283 118.700 0.022 0.000 2.379 102 N HA 0.687 5.427 4.740 -0.000 0.000 0.260 102 N C -0.783 174.744 175.510 0.028 0.000 1.254 102 N CA -0.317 52.746 53.050 0.021 0.000 0.958 102 N CB 2.174 40.677 38.487 0.027 0.000 1.208 102 N HN 0.204 nan 8.380 nan 0.000 0.532 103 V N -0.121 119.801 119.914 0.012 0.000 3.098 103 V HA 0.247 4.367 4.120 -0.000 0.000 0.294 103 V C -0.693 175.381 176.094 -0.034 0.000 1.351 103 V CA -0.729 61.577 62.300 0.010 0.000 0.999 103 V CB 2.426 34.254 31.823 0.009 0.000 1.104 103 V HN 0.563 nan 8.190 nan 0.000 0.438 104 Q N 1.230 120.994 119.800 -0.061 0.000 2.857 104 Q HA 0.623 4.963 4.340 -0.000 0.000 0.319 104 Q C -1.162 174.794 176.000 -0.073 0.000 0.963 104 Q CA -0.514 55.220 55.803 -0.115 0.000 0.770 104 Q CB 2.812 31.385 28.738 -0.274 0.000 1.492 104 Q HN 0.905 nan 8.270 nan 0.000 0.493 105 E N -0.750 119.405 120.200 -0.076 0.000 2.450 105 E HA 0.627 4.977 4.350 -0.000 0.000 0.248 105 E C -1.260 175.322 176.600 -0.030 0.000 0.930 105 E CA -0.721 55.656 56.400 -0.037 0.000 0.854 105 E CB 1.970 31.651 29.700 -0.031 0.000 1.355 105 E HN 0.248 nan 8.360 nan 0.000 0.402 106 V N 3.029 122.937 119.914 -0.009 0.000 2.349 106 V HA 0.055 4.175 4.120 -0.000 0.000 0.284 106 V C 0.041 176.131 176.094 -0.006 0.000 1.014 106 V CA -0.503 61.799 62.300 0.002 0.000 0.826 106 V CB 1.149 32.981 31.823 0.015 0.000 1.009 106 V HN 0.640 nan 8.190 nan 0.000 0.431 107 Q N 2.346 122.141 119.800 -0.009 0.000 2.449 107 Q HA -0.063 4.277 4.340 -0.000 0.000 0.214 107 Q C 0.739 176.734 176.000 -0.008 0.000 0.986 107 Q CA 1.113 56.910 55.803 -0.011 0.000 0.893 107 Q CB -0.229 28.502 28.738 -0.011 0.000 0.940 107 Q HN 0.696 nan 8.270 nan 0.000 0.477 108 N N -1.874 116.823 118.700 -0.005 0.000 4.389 108 N HA 0.010 4.750 4.740 -0.000 0.000 0.182 108 N C -2.654 172.853 175.510 -0.004 0.000 1.101 108 N CA -0.628 52.419 53.050 -0.006 0.000 1.036 108 N CB 1.149 39.632 38.487 -0.007 0.000 1.596 108 N HN -0.212 nan 8.380 nan 0.000 0.880 109 P HA -0.004 nan 4.420 nan 0.000 0.226 109 P C 0.107 177.401 177.300 -0.009 0.000 1.153 109 P CA 0.718 63.813 63.100 -0.008 0.000 0.777 109 P CB 0.366 32.057 31.700 -0.015 0.000 0.794 110 N N 0.213 118.908 118.700 -0.009 0.000 2.416 110 N HA 0.132 4.872 4.740 -0.000 0.000 0.215 110 N C 0.794 176.302 175.510 -0.003 0.000 1.208 110 N CA 0.345 53.391 53.050 -0.007 0.000 0.834 110 N CB 0.036 38.519 38.487 -0.007 0.000 1.072 110 N HN 0.328 nan 8.380 nan 0.000 0.472 111 L N -1.133 120.089 121.223 -0.002 0.000 3.695 111 L HA 0.132 4.472 4.340 -0.000 0.000 0.349 111 L C 0.087 176.960 176.870 0.005 0.000 1.304 111 L CA 0.061 54.902 54.840 0.001 0.000 1.078 111 L CB 0.668 42.725 42.059 -0.004 0.000 1.440 111 L HN -0.121 nan 8.230 nan 0.000 0.620 112 S N 0.265 115.966 115.700 0.002 0.000 2.426 112 S HA 0.540 5.010 4.470 -0.000 0.000 0.236 112 S C 1.228 175.820 174.600 -0.014 0.000 1.368 112 S CA 0.293 58.494 58.200 0.002 0.000 1.154 112 S CB 1.130 64.334 63.200 0.007 0.000 1.037 112 S HN 0.319 nan 8.310 nan 0.000 0.481 113 A N 6.687 129.496 122.820 -0.019 0.000 1.882 113 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 113 A C -0.604 176.934 177.584 -0.078 0.000 1.253 113 A CA 2.182 54.189 52.037 -0.049 0.000 0.664 113 A CB -2.113 16.844 19.000 -0.072 0.000 0.838 113 A HN 0.644 nan 8.150 nan 0.000 0.460 114 P HA -0.158 nan 4.420 nan 0.000 0.220 114 P C 1.067 178.332 177.300 -0.057 0.000 1.142 114 P CA 1.158 64.209 63.100 -0.082 0.000 0.801 114 P CB -0.097 31.573 31.700 -0.050 0.000 0.764 115 L N -2.522 118.677 121.223 -0.040 0.000 2.347 115 L HA -0.014 4.326 4.340 -0.000 0.000 0.196 115 L C 2.278 179.125 176.870 -0.038 0.000 1.072 115 L CA 0.469 55.292 54.840 -0.027 0.000 0.817 115 L CB -1.153 40.895 42.059 -0.017 0.000 1.029 115 L HN -0.228 nan 8.230 nan 0.000 0.478 116 V N 1.004 120.895 119.914 -0.038 0.000 2.317 116 V HA -0.361 3.759 4.120 -0.000 0.000 0.251 116 V C 2.802 178.867 176.094 -0.048 0.000 1.065 116 V CA 2.058 64.336 62.300 -0.036 0.000 1.049 116 V CB -1.455 30.354 31.823 -0.024 0.000 0.651 116 V HN 0.475 nan 8.190 nan 0.000 0.450 117 A N -0.300 122.481 122.820 -0.065 0.000 1.834 117 A HA -0.310 4.010 4.320 -0.000 0.000 0.216 117 A C 2.219 179.751 177.584 -0.087 0.000 1.203 117 A CA 2.213 54.198 52.037 -0.086 0.000 0.621 117 A CB -0.792 18.126 19.000 -0.136 0.000 0.841 117 A HN 0.587 nan 8.150 nan 0.000 0.446 118 Q N -1.031 118.722 119.800 -0.078 0.000 2.118 118 Q HA -0.300 4.040 4.340 -0.000 0.000 0.211 118 Q C 2.378 178.359 176.000 -0.031 0.000 0.998 118 Q CA 2.165 57.948 55.803 -0.033 0.000 0.872 118 Q CB -0.312 28.455 28.738 0.049 0.000 0.925 118 Q HN 0.668 nan 8.270 nan 0.000 0.414 119 R N 0.219 120.691 120.500 -0.047 0.000 2.097 119 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 119 R C 2.216 178.455 176.300 -0.103 0.000 1.135 119 R CA 1.739 57.794 56.100 -0.075 0.000 0.934 119 R CB -0.426 29.832 30.300 -0.070 0.000 0.846 119 R HN 0.145 nan 8.270 nan 0.000 0.431 120 V N 1.009 120.871 119.914 -0.085 0.000 2.261 120 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 120 V C 2.483 178.525 176.094 -0.087 0.000 1.047 120 V CA 2.017 64.266 62.300 -0.086 0.000 1.015 120 V CB -0.761 31.032 31.823 -0.049 0.000 0.642 120 V HN 0.641 nan 8.190 nan 0.000 0.446 121 A N -0.694 122.079 122.820 -0.078 0.000 1.971 121 A HA -0.336 3.984 4.320 -0.000 0.000 0.222 121 A C 2.068 179.610 177.584 -0.070 0.000 1.182 121 A CA 2.429 54.417 52.037 -0.081 0.000 0.649 121 A CB -0.556 18.373 19.000 -0.119 0.000 0.818 121 A HN 0.709 nan 8.150 nan 0.000 0.458 122 E N -0.652 119.504 120.200 -0.074 0.000 2.007 122 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 122 E C 2.343 178.852 176.600 -0.151 0.000 0.999 122 E CA 1.239 57.592 56.400 -0.078 0.000 0.811 122 E CB -0.328 29.323 29.700 -0.082 0.000 0.762 122 E HN 0.712 nan 8.360 nan 0.000 0.450 123 Q N 0.298 119.921 119.800 -0.294 0.000 2.103 123 Q HA -0.262 4.077 4.340 -0.000 0.000 0.213 123 Q C 2.363 178.270 176.000 -0.155 0.000 1.008 123 Q CA 1.714 57.188 55.803 -0.549 0.000 0.879 123 Q CB -0.497 27.897 28.738 -0.572 0.000 0.946 123 Q HN 0.261 nan 8.270 nan 0.000 0.413 124 I N 1.148 121.695 120.570 -0.038 0.000 2.069 124 I HA -0.292 3.878 4.170 -0.000 0.000 0.237 124 I C 2.144 178.315 176.117 0.090 0.000 1.053 124 I CA 1.679 63.023 61.300 0.073 0.000 1.311 124 I CB -0.500 37.536 38.000 0.060 0.000 1.030 124 I HN 0.183 nan 8.210 nan 0.000 0.398 125 E N 0.173 120.389 120.200 0.025 0.000 2.301 125 E HA -0.244 4.106 4.350 -0.000 0.000 0.202 125 E C 1.350 177.986 176.600 0.059 0.000 1.017 125 E CA 0.966 57.371 56.400 0.007 0.000 0.831 125 E CB -0.278 29.411 29.700 -0.019 0.000 0.742 125 E HN 0.437 nan 8.360 nan 0.000 0.491 126 R N 0.496 121.071 120.500 0.125 0.000 3.179 126 R HA 0.180 4.519 4.340 -0.000 0.000 0.317 126 R C -0.210 176.331 176.300 0.402 0.000 1.331 126 R CA -0.257 55.999 56.100 0.260 0.000 1.184 126 R CB 0.255 30.751 30.300 0.327 0.000 1.408 126 R HN -0.051 nan 8.270 nan 0.000 0.598 127 R N -0.903 119.752 120.500 0.258 0.000 3.891 127 R HA -0.227 4.113 4.340 -0.000 0.000 0.297 127 R C -0.401 176.035 176.300 0.228 0.000 1.226 127 R CA 0.813 57.044 56.100 0.219 0.000 0.848 127 R CB -2.233 28.146 30.300 0.133 0.000 1.224 127 R HN 0.164 nan 8.270 nan 0.000 0.530 128 F N 0.042 120.021 119.950 0.048 0.000 2.532 128 F HA 0.295 4.822 4.527 -0.000 0.000 0.323 128 F C 1.595 177.420 175.800 0.042 0.000 1.234 128 F CA -0.377 57.646 58.000 0.038 0.000 1.323 128 F CB 0.212 39.230 39.000 0.030 0.000 1.183 128 F HN 0.118 nan 8.300 nan 0.000 0.589 129 A N 1.220 124.163 122.820 0.203 0.000 2.409 129 A HA 0.416 4.736 4.320 -0.000 0.000 0.267 129 A C 0.777 178.448 177.584 0.145 0.000 1.127 129 A CA -0.552 51.562 52.037 0.128 0.000 0.795 129 A CB 0.113 19.161 19.000 0.081 0.000 1.061 129 A HN 0.643 nan 8.150 nan 0.000 0.502 130 V N 3.918 123.902 119.914 0.116 0.000 2.379 130 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 130 V C 2.561 178.703 176.094 0.081 0.000 1.044 130 V CA 2.196 64.555 62.300 0.100 0.000 1.036 130 V CB -1.115 30.763 31.823 0.092 0.000 0.664 130 V HN 1.063 nan 8.190 nan 0.000 0.453 131 R N 0.752 121.296 120.500 0.073 0.000 2.103 131 R HA -0.243 4.097 4.340 -0.000 0.000 0.234 131 R C 2.553 178.892 176.300 0.063 0.000 1.132 131 R CA 2.356 58.496 56.100 0.066 0.000 0.925 131 R CB -0.484 29.852 30.300 0.060 0.000 0.842 131 R HN 0.434 nan 8.270 nan 0.000 0.430 132 R N 0.211 120.752 120.500 0.068 0.000 2.097 132 R HA -0.193 4.147 4.340 -0.000 0.000 0.236 132 R C 2.118 178.459 176.300 0.068 0.000 1.135 132 R CA 2.078 58.219 56.100 0.068 0.000 0.934 132 R CB -0.737 29.611 30.300 0.080 0.000 0.846 132 R HN 0.404 nan 8.270 nan 0.000 0.431 133 A N 0.837 123.709 122.820 0.087 0.000 2.159 133 A HA -0.181 4.139 4.320 -0.000 0.000 0.222 133 A C 1.917 179.517 177.584 0.026 0.000 1.163 133 A CA 1.635 53.708 52.037 0.059 0.000 0.664 133 A CB -0.376 18.659 19.000 0.058 0.000 0.803 133 A HN 0.407 nan 8.150 nan 0.000 0.470 134 I N -1.832 118.758 120.570 0.033 0.000 2.900 134 I HA 0.019 4.189 4.170 -0.000 0.000 0.251 134 I C 2.027 178.151 176.117 0.011 0.000 1.102 134 I CA 0.640 61.950 61.300 0.017 0.000 1.457 134 I CB -1.395 36.619 38.000 0.023 0.000 1.285 134 I HN 0.097 nan 8.210 nan 0.000 0.459 135 K N 1.180 121.594 120.400 0.023 0.000 2.228 135 K HA -0.248 4.072 4.320 -0.000 0.000 0.205 135 K C 1.979 178.589 176.600 0.017 0.000 1.045 135 K CA 1.538 57.837 56.287 0.021 0.000 0.931 135 K CB -0.147 32.374 32.500 0.035 0.000 0.727 135 K HN 0.473 nan 8.250 nan 0.000 0.458 136 Q N -0.616 119.198 119.800 0.023 0.000 2.036 136 Q HA 0.013 4.353 4.340 -0.000 0.000 0.195 136 Q C 1.938 177.944 176.000 0.010 0.000 0.971 136 Q CA 1.024 56.840 55.803 0.022 0.000 0.826 136 Q CB -0.095 28.664 28.738 0.035 0.000 0.896 136 Q HN 0.228 nan 8.270 nan 0.000 0.449 137 A N 0.243 123.064 122.820 0.003 0.000 2.084 137 A HA -0.157 4.162 4.320 -0.000 0.000 0.221 137 A C 2.094 179.674 177.584 -0.007 0.000 1.161 137 A CA 1.545 53.577 52.037 -0.009 0.000 0.653 137 A CB -0.664 18.326 19.000 -0.018 0.000 0.802 137 A HN 0.324 nan 8.150 nan 0.000 0.457 138 V N -0.658 119.251 119.914 -0.007 0.000 2.239 138 V HA -0.268 3.852 4.120 -0.000 0.000 0.242 138 V C 2.639 178.731 176.094 -0.002 0.000 1.038 138 V CA 2.230 64.523 62.300 -0.011 0.000 1.002 138 V CB -0.838 30.968 31.823 -0.029 0.000 0.641 138 V HN 0.705 nan 8.190 nan 0.000 0.449 139 Q N 0.768 120.569 119.800 0.001 0.000 2.118 139 Q HA -0.302 4.038 4.340 -0.000 0.000 0.211 139 Q C 2.262 178.266 176.000 0.006 0.000 0.998 139 Q CA 2.478 58.285 55.803 0.007 0.000 0.872 139 Q CB -0.586 28.159 28.738 0.010 0.000 0.925 139 Q HN 0.491 nan 8.270 nan 0.000 0.414 140 R N -0.932 119.571 120.500 0.004 0.000 2.276 140 R HA -0.142 4.198 4.340 -0.000 0.000 0.243 140 R C 1.340 177.640 176.300 0.001 0.000 1.161 140 R CA 1.445 57.547 56.100 0.002 0.000 1.007 140 R CB -0.025 30.273 30.300 -0.002 0.000 0.867 140 R HN 0.302 nan 8.270 nan 0.000 0.472 141 V N -0.223 119.694 119.914 0.004 0.000 3.471 141 V HA -0.050 4.070 4.120 -0.000 0.000 0.258 141 V C 1.912 178.012 176.094 0.010 0.000 1.192 141 V CA 0.618 62.922 62.300 0.007 0.000 1.116 141 V CB 0.310 32.141 31.823 0.013 0.000 0.792 141 V HN 0.247 nan 8.190 nan 0.000 0.459 142 M N -0.262 119.344 119.600 0.011 0.000 2.429 142 M HA 0.075 4.554 4.480 -0.000 0.000 0.265 142 M C 2.105 178.410 176.300 0.008 0.000 1.120 142 M CA 1.054 56.362 55.300 0.013 0.000 1.173 142 M CB -0.999 31.611 32.600 0.017 0.000 1.343 142 M HN 0.406 nan 8.290 nan 0.000 0.464 143 E N 1.299 121.504 120.200 0.007 0.000 2.130 143 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 143 E C 0.662 177.264 176.600 0.002 0.000 0.998 143 E CA 1.596 57.999 56.400 0.006 0.000 0.806 143 E CB 0.128 29.831 29.700 0.006 0.000 0.738 143 E HN 0.446 nan 8.360 nan 0.000 0.459 144 S N -0.021 115.680 115.700 0.001 0.000 2.699 144 S HA 0.391 4.861 4.470 -0.000 0.000 0.251 144 S C 0.363 174.960 174.600 -0.005 0.000 1.179 144 S CA -0.127 58.072 58.200 -0.003 0.000 1.200 144 S CB 0.222 63.420 63.200 -0.004 0.000 0.848 144 S HN 0.462 nan 8.310 nan 0.000 0.472 145 G N 0.208 109.006 108.800 -0.005 0.000 3.106 145 G HA2 0.348 4.308 3.960 -0.000 0.000 0.352 145 G HA3 0.348 4.308 3.960 -0.000 0.000 0.352 145 G C -0.096 174.794 174.900 -0.017 0.000 0.563 145 G CA -0.270 44.824 45.100 -0.010 0.000 0.945 145 G HN 1.763 nan 8.290 nan 0.000 0.470 146 A N 2.255 125.064 122.820 -0.018 0.000 2.456 146 A HA 0.847 5.167 4.320 -0.000 0.000 0.294 146 A C 0.315 177.887 177.584 -0.020 0.000 1.057 146 A CA 0.263 52.281 52.037 -0.032 0.000 0.623 146 A CB 0.429 19.425 19.000 -0.008 0.000 1.338 146 A HN 0.980 nan 8.150 nan 0.000 0.464 147 K N -0.678 119.702 120.400 -0.033 0.000 2.491 147 K HA 0.370 4.690 4.320 -0.000 0.000 0.211 147 K C 0.397 177.181 176.600 0.306 0.000 1.210 147 K CA 0.722 57.050 56.287 0.068 0.000 1.003 147 K CB 1.847 34.307 32.500 -0.067 0.000 1.009 147 K HN 1.099 nan 8.250 nan 0.000 0.577 148 G N 0.917 109.881 108.800 0.274 0.000 2.739 148 G HA2 0.642 4.602 3.960 -0.000 0.000 0.292 148 G HA3 0.642 4.602 3.960 -0.000 0.000 0.292 148 G C -1.747 173.276 174.900 0.206 0.000 1.444 148 G CA -0.437 44.877 45.100 0.357 0.000 1.144 148 G HN 0.068 nan 8.290 nan 0.000 0.550 149 A N 2.247 125.139 122.820 0.119 0.000 2.429 149 A HA 0.842 5.162 4.320 -0.000 0.000 0.289 149 A C -0.793 176.792 177.584 0.003 0.000 1.043 149 A CA -0.741 51.341 52.037 0.076 0.000 0.722 149 A CB 1.815 20.839 19.000 0.041 0.000 1.243 149 A HN 0.729 nan 8.150 nan 0.000 0.415 150 K N 2.614 123.033 120.400 0.031 0.000 2.601 150 K HA 0.623 4.943 4.320 -0.000 0.000 0.249 150 K C -1.764 174.831 176.600 -0.009 0.000 0.966 150 K CA -0.363 55.846 56.287 -0.130 0.000 0.827 150 K CB 1.911 34.231 32.500 -0.298 0.000 1.178 150 K HN 0.478 nan 8.250 nan 0.000 0.437 151 V N 5.545 125.396 119.914 -0.106 0.000 2.581 151 V HA 0.596 4.716 4.120 -0.000 0.000 0.303 151 V C -0.286 175.777 176.094 -0.052 0.000 1.041 151 V CA -0.791 61.505 62.300 -0.007 0.000 0.907 151 V CB 1.718 33.535 31.823 -0.010 0.000 0.994 151 V HN 0.681 nan 8.190 nan 0.000 0.442 152 I N 3.563 124.171 120.570 0.063 0.000 2.569 152 I HA 0.567 4.737 4.170 -0.000 0.000 0.290 152 I C -1.010 175.181 176.117 0.124 0.000 1.088 152 I CA -0.785 60.563 61.300 0.081 0.000 1.047 152 I CB 2.321 40.394 38.000 0.121 0.000 1.237 152 I HN 0.280 nan 8.210 nan 0.000 0.421 153 V N 3.919 123.902 119.914 0.116 0.000 2.628 153 V HA 0.470 4.590 4.120 -0.000 0.000 0.306 153 V C 0.422 176.589 176.094 0.123 0.000 1.045 153 V CA -0.582 61.790 62.300 0.120 0.000 0.905 153 V CB 1.818 33.699 31.823 0.097 0.000 0.997 153 V HN 0.934 nan 8.190 nan 0.000 0.436 154 S N 3.344 119.121 115.700 0.127 0.000 2.549 154 S HA 0.546 5.016 4.470 -0.000 0.000 0.260 154 S C 0.610 175.267 174.600 0.094 0.000 1.217 154 S CA 0.132 58.398 58.200 0.110 0.000 1.001 154 S CB 0.433 63.703 63.200 0.117 0.000 1.059 154 S HN 1.220 nan 8.310 nan 0.000 0.537 155 G N -1.908 106.940 108.800 0.081 0.000 2.580 155 G HA2 0.493 4.453 3.960 -0.000 0.000 0.278 155 G HA3 0.493 4.453 3.960 -0.000 0.000 0.278 155 G C 0.031 174.980 174.900 0.081 0.000 1.212 155 G CA -0.811 44.331 45.100 0.069 0.000 0.939 155 G HN 0.712 nan 8.290 nan 0.000 0.513 156 R N -1.850 118.687 120.500 0.062 0.000 3.535 156 R HA -0.152 4.188 4.340 -0.000 0.000 0.487 156 R C 0.318 176.644 176.300 0.043 0.000 0.901 156 R CA 0.318 56.456 56.100 0.062 0.000 1.245 156 R CB -2.137 28.249 30.300 0.143 0.000 1.949 156 R HN 0.581 nan 8.270 nan 0.000 0.493 157 I N 1.931 122.529 120.570 0.047 0.000 2.872 157 I HA -0.049 4.121 4.170 -0.000 0.000 0.287 157 I C 1.520 177.619 176.117 -0.030 0.000 1.197 157 I CA 1.970 63.297 61.300 0.045 0.000 1.390 157 I CB 0.061 38.092 38.000 0.052 0.000 1.400 157 I HN 0.517 nan 8.210 nan 0.000 0.544 158 G N 4.475 113.232 108.800 -0.071 0.000 2.149 158 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.235 158 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.235 158 G C 0.925 175.585 174.900 -0.400 0.000 1.018 158 G CA 0.072 45.073 45.100 -0.165 0.000 0.728 158 G HN 1.444 nan 8.290 nan 0.000 0.508 159 G N -1.040 107.279 108.800 -0.801 0.000 2.186 159 G HA2 0.100 4.060 3.960 -0.000 0.000 0.266 159 G HA3 0.100 4.060 3.960 -0.000 0.000 0.266 159 G C 1.026 175.718 174.900 -0.347 0.000 0.982 159 G CA 1.317 45.863 45.100 -0.923 0.000 0.670 159 G HN 2.406 nan 8.290 nan 0.000 0.533 160 A N 0.052 122.742 122.820 -0.215 0.000 2.545 160 A HA 0.466 4.786 4.320 -0.000 0.000 0.253 160 A C 1.206 178.747 177.584 -0.071 0.000 1.074 160 A CA 1.367 53.340 52.037 -0.107 0.000 0.760 160 A CB 0.089 19.050 19.000 -0.066 0.000 1.005 160 A HN 0.705 nan 8.150 nan 0.000 0.506 161 E N 1.161 121.331 120.200 -0.051 0.000 2.267 161 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 161 E C 0.706 177.300 176.600 -0.011 0.000 0.998 161 E CA 1.230 57.616 56.400 -0.023 0.000 0.830 161 E CB 0.116 29.806 29.700 -0.016 0.000 0.751 161 E HN 0.716 nan 8.360 nan 0.000 0.491 162 Q N 0.531 120.322 119.800 -0.015 0.000 2.456 162 Q HA 0.338 4.678 4.340 -0.000 0.000 0.234 162 Q C -1.329 174.671 176.000 -0.000 0.000 1.061 162 Q CA -0.243 55.557 55.803 -0.005 0.000 0.896 162 Q CB 1.042 29.775 28.738 -0.008 0.000 1.233 162 Q HN 0.222 nan 8.270 nan 0.000 0.506 163 A N 5.083 127.909 122.820 0.010 0.000 2.515 163 A HA 0.242 4.562 4.320 -0.000 0.000 0.263 163 A C 0.020 177.618 177.584 0.022 0.000 1.096 163 A CA 0.153 52.203 52.037 0.022 0.000 0.769 163 A CB 0.123 19.143 19.000 0.033 0.000 1.040 163 A HN 0.886 nan 8.150 nan 0.000 0.505 164 R N 0.650 121.167 120.500 0.027 0.000 2.884 164 R HA 0.781 5.121 4.340 -0.000 0.000 0.199 164 R C -0.372 175.956 176.300 0.047 0.000 1.508 164 R CA -0.288 55.830 56.100 0.030 0.000 0.952 164 R CB 0.538 30.854 30.300 0.026 0.000 2.325 164 R HN 0.641 nan 8.270 nan 0.000 0.514 165 T N 0.259 114.848 114.554 0.058 0.000 3.291 165 T HA 0.164 4.514 4.350 -0.000 0.000 0.344 165 T C -2.003 172.763 174.700 0.111 0.000 1.293 165 T CA -0.585 61.565 62.100 0.084 0.000 1.108 165 T CB 1.478 70.396 68.868 0.084 0.000 1.231 165 T HN 0.315 nan 8.240 nan 0.000 0.474 166 E N 3.041 123.318 120.200 0.129 0.000 2.113 166 E HA 0.532 4.882 4.350 -0.000 0.000 0.273 166 E C -1.491 175.230 176.600 0.201 0.000 0.924 166 E CA -0.464 56.026 56.400 0.150 0.000 0.764 166 E CB 0.695 30.461 29.700 0.109 0.000 1.104 166 E HN 0.566 nan 8.360 nan 0.000 0.406 167 W N 3.613 124.922 121.300 0.014 0.000 2.436 167 W HA 0.711 5.371 4.660 -0.000 0.000 0.347 167 W C -0.917 175.605 176.519 0.006 0.000 1.136 167 W CA -0.264 57.082 57.345 0.001 0.000 1.286 167 W CB 1.386 30.838 29.460 -0.014 0.000 1.253 167 W HN 0.556 nan 8.180 nan 0.000 0.617 168 A N 2.871 125.399 122.820 -0.487 0.000 2.158 168 A HA 0.602 4.922 4.320 -0.000 0.000 0.289 168 A C -1.564 175.678 177.584 -0.570 0.000 0.995 168 A CA -0.057 51.755 52.037 -0.375 0.000 0.915 168 A CB -0.407 18.528 19.000 -0.108 0.000 1.002 168 A HN 1.633 nan 8.150 nan 0.000 0.343 169 A N 1.695 124.177 122.820 -0.563 0.000 2.608 169 A HA 0.925 5.245 4.320 -0.000 0.000 0.292 169 A C -0.927 176.539 177.584 -0.197 0.000 1.066 169 A CA -0.013 51.783 52.037 -0.402 0.000 0.676 169 A CB 1.531 20.187 19.000 -0.574 0.000 1.277 169 A HN 1.671 nan 8.150 nan 0.000 0.413 170 Q N 0.059 119.799 119.800 -0.099 0.000 2.416 170 Q HA 0.565 4.905 4.340 -0.000 0.000 0.281 170 Q C 0.284 176.290 176.000 0.009 0.000 1.067 170 Q CA 0.329 56.117 55.803 -0.026 0.000 0.809 170 Q CB 2.052 30.786 28.738 -0.007 0.000 1.418 170 Q HN 2.756 nan 8.270 nan 0.000 0.411 171 G N 2.170 110.988 108.800 0.030 0.000 2.498 171 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.251 171 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.251 171 G C -0.995 173.933 174.900 0.046 0.000 1.170 171 G CA -0.144 44.992 45.100 0.060 0.000 0.944 171 G HN 0.643 nan 8.290 nan 0.000 0.567 172 R N -1.156 119.389 120.500 0.075 0.000 2.807 172 R HA 0.670 5.010 4.340 -0.000 0.000 0.276 172 R C -1.278 174.905 176.300 -0.195 0.000 0.979 172 R CA -0.691 55.381 56.100 -0.046 0.000 0.928 172 R CB 2.629 32.901 30.300 -0.047 0.000 1.191 172 R HN 0.688 nan 8.270 nan 0.000 0.471 173 V N 2.648 122.365 119.914 -0.329 0.000 2.791 173 V HA 0.159 4.279 4.120 -0.000 0.000 0.258 173 V C -2.390 173.492 176.094 -0.354 0.000 0.875 173 V CA -1.039 61.025 62.300 -0.394 0.000 0.922 173 V CB 1.521 33.267 31.823 -0.128 0.000 1.034 173 V HN 0.672 nan 8.190 nan 0.000 0.492 174 P HA 0.180 nan 4.420 nan 0.000 0.235 174 P C 1.336 178.588 177.300 -0.080 0.000 1.720 174 P CA 0.191 63.140 63.100 -0.251 0.000 1.003 174 P CB 0.082 31.631 31.700 -0.252 0.000 1.968 175 L N -0.708 120.483 121.223 -0.053 0.000 2.270 175 L HA -0.261 4.079 4.340 -0.000 0.000 0.217 175 L C 2.001 179.026 176.870 0.259 0.000 1.107 175 L CA 1.660 56.558 54.840 0.096 0.000 0.772 175 L CB -0.731 41.351 42.059 0.040 0.000 0.902 175 L HN 0.491 nan 8.230 nan 0.000 0.439 176 H N -2.076 117.043 119.070 0.083 0.000 2.520 176 H HA 0.071 4.627 4.556 -0.000 0.000 0.279 176 H C 0.619 176.085 175.328 0.230 0.000 0.990 176 H CA -0.154 55.979 56.048 0.141 0.000 1.288 176 H CB 0.360 30.154 29.762 0.052 0.000 1.446 176 H HN 0.191 nan 8.280 nan 0.000 0.538 177 T N 2.970 117.673 114.554 0.249 0.000 2.834 177 T HA -0.022 4.328 4.350 -0.000 0.000 0.298 177 T C 1.391 176.178 174.700 0.145 0.000 0.966 177 T CA -0.241 61.953 62.100 0.157 0.000 1.141 177 T CB 1.129 70.045 68.868 0.081 0.000 0.905 177 T HN 0.140 nan 8.240 nan 0.000 0.535 178 L N 3.048 124.312 121.223 0.069 0.000 2.095 178 L HA 0.021 4.361 4.340 -0.000 0.000 0.204 178 L C 2.026 178.912 176.870 0.026 0.000 1.080 178 L CA 1.526 56.348 54.840 -0.030 0.000 0.759 178 L CB -0.807 41.181 42.059 -0.119 0.000 0.914 178 L HN 0.720 nan 8.230 nan 0.000 0.439 179 R N 0.297 120.831 120.500 0.057 0.000 4.559 179 R HA 0.280 4.620 4.340 -0.000 0.000 0.177 179 R C 0.748 177.150 176.300 0.169 0.000 1.875 179 R CA 0.592 56.742 56.100 0.082 0.000 1.509 179 R CB -0.321 30.023 30.300 0.072 0.000 1.395 179 R HN 0.133 nan 8.270 nan 0.000 0.830 180 A N 1.989 124.930 122.820 0.200 0.000 1.988 180 A HA 0.045 4.365 4.320 -0.000 0.000 0.198 180 A C 0.713 178.479 177.584 0.304 0.000 1.507 180 A CA 0.214 52.496 52.037 0.408 0.000 0.901 180 A CB 0.091 19.302 19.000 0.351 0.000 1.007 180 A HN 0.661 nan 8.150 nan 0.000 0.502 181 N N -0.469 118.332 118.700 0.169 0.000 2.681 181 N HA -0.143 4.597 4.740 -0.000 0.000 0.259 181 N C -0.920 174.667 175.510 0.129 0.000 1.066 181 N CA 0.642 53.749 53.050 0.095 0.000 0.717 181 N CB -1.816 36.685 38.487 0.023 0.000 0.885 181 N HN 0.473 nan 8.380 nan 0.000 0.547 182 I N 0.253 120.947 120.570 0.205 0.000 2.339 182 I HA 0.213 4.383 4.170 -0.000 0.000 0.290 182 I C 0.332 176.548 176.117 0.165 0.000 0.994 182 I CA -0.920 60.527 61.300 0.245 0.000 1.191 182 I CB 1.216 39.422 38.000 0.343 0.000 1.343 182 I HN 0.231 nan 8.210 nan 0.000 0.458 183 D N 6.183 126.658 120.400 0.125 0.000 2.317 183 D HA 0.076 4.716 4.640 -0.000 0.000 0.252 183 D C -1.177 175.168 176.300 0.074 0.000 1.174 183 D CA 0.122 54.173 54.000 0.085 0.000 0.866 183 D CB 0.641 41.467 40.800 0.044 0.000 1.127 183 D HN 0.338 nan 8.370 nan 0.000 0.467 184 Y N 2.797 123.058 120.300 -0.066 0.000 2.335 184 Y HA 0.610 5.160 4.550 -0.000 0.000 0.338 184 Y C -0.336 175.513 175.900 -0.085 0.000 0.977 184 Y CA -0.634 57.355 58.100 -0.184 0.000 1.114 184 Y CB 1.528 39.874 38.460 -0.190 0.000 1.182 184 Y HN 0.354 nan 8.280 nan 0.000 0.463 185 G N 5.258 113.526 108.800 -0.887 0.000 2.638 185 G HA2 0.509 4.469 3.960 -0.000 0.000 0.302 185 G HA3 0.509 4.469 3.960 -0.000 0.000 0.302 185 G C -2.550 171.987 174.900 -0.605 0.000 1.365 185 G CA -0.695 44.017 45.100 -0.647 0.000 0.987 185 G HN 0.580 nan 8.290 nan 0.000 0.495 186 F N 1.839 121.480 119.950 -0.514 0.000 2.547 186 F HA 0.822 5.349 4.527 -0.000 0.000 0.316 186 F C -0.344 175.365 175.800 -0.152 0.000 1.121 186 F CA -1.234 56.591 58.000 -0.291 0.000 0.911 186 F CB 2.041 40.924 39.000 -0.196 0.000 1.179 186 F HN 0.777 nan 8.300 nan 0.000 0.443 187 A N 6.047 128.290 122.820 -0.961 0.000 2.435 187 A HA 0.748 5.068 4.320 -0.000 0.000 0.304 187 A C -1.237 175.789 177.584 -0.930 0.000 1.064 187 A CA -0.736 50.794 52.037 -0.847 0.000 0.727 187 A CB 1.222 19.998 19.000 -0.374 0.000 1.284 187 A HN 0.727 nan 8.150 nan 0.000 0.415 188 L N 0.478 121.320 121.223 -0.636 0.000 2.788 188 L HA 0.818 5.158 4.340 -0.000 0.000 0.151 188 L C 0.852 177.615 176.870 -0.179 0.000 1.548 188 L CA 0.832 55.465 54.840 -0.345 0.000 2.184 188 L CB -0.489 41.431 42.059 -0.232 0.000 2.730 188 L HN 1.490 nan 8.230 nan 0.000 0.588 189 A N -0.374 122.379 122.820 -0.112 0.000 1.756 189 A HA 0.295 4.615 4.320 -0.000 0.000 0.245 189 A C -0.377 177.167 177.584 -0.066 0.000 0.947 189 A CA -0.617 51.375 52.037 -0.076 0.000 0.722 189 A CB -0.031 18.947 19.000 -0.037 0.000 0.686 189 A HN 0.614 nan 8.150 nan 0.000 0.328 190 R N 1.922 122.371 120.500 -0.085 0.000 2.791 190 R HA 0.244 4.584 4.340 -0.000 0.000 0.357 190 R C 0.331 176.543 176.300 -0.148 0.000 1.173 190 R CA 0.304 56.349 56.100 -0.091 0.000 1.060 190 R CB 0.414 30.668 30.300 -0.076 0.000 1.406 190 R HN 0.887 nan 8.270 nan 0.000 0.580 191 T N -1.585 112.830 114.554 -0.231 0.000 2.903 191 T HA -0.096 4.254 4.350 -0.000 0.000 0.299 191 T C 1.444 175.853 174.700 -0.485 0.000 1.041 191 T CA 0.117 61.924 62.100 -0.488 0.000 1.138 191 T CB 0.952 69.238 68.868 -0.970 0.000 1.040 191 T HN 0.119 nan 8.240 nan 0.000 0.524 192 T N 1.665 115.973 114.554 -0.411 0.000 2.802 192 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 192 T C 0.964 175.595 174.700 -0.115 0.000 1.062 192 T CA 2.035 64.015 62.100 -0.199 0.000 1.133 192 T CB -0.682 68.126 68.868 -0.100 0.000 0.852 192 T HN 0.950 nan 8.240 nan 0.000 0.485 193 Y N 0.265 120.576 120.300 0.018 0.000 2.645 193 Y HA 0.632 5.182 4.550 -0.000 0.000 0.307 193 Y C 0.985 176.897 175.900 0.019 0.000 1.151 193 Y CA -0.946 57.165 58.100 0.018 0.000 1.291 193 Y CB -0.583 37.889 38.460 0.020 0.000 1.135 193 Y HN 0.187 nan 8.280 nan 0.000 0.523 194 G N -0.689 108.156 108.800 0.075 0.000 2.217 194 G HA2 0.217 4.177 3.960 -0.000 0.000 0.126 194 G HA3 0.217 4.177 3.960 -0.000 0.000 0.126 194 G C -1.578 173.339 174.900 0.028 0.000 1.293 194 G CA -0.262 44.894 45.100 0.093 0.000 1.219 194 G HN 0.325 nan 8.290 nan 0.000 0.477 195 V N 0.842 120.795 119.914 0.066 0.000 3.023 195 V HA 0.633 4.753 4.120 -0.000 0.000 0.294 195 V C -0.880 175.264 176.094 0.082 0.000 1.324 195 V CA -0.780 61.547 62.300 0.044 0.000 0.979 195 V CB 1.912 33.761 31.823 0.043 0.000 1.093 195 V HN 0.810 nan 8.190 nan 0.000 0.434 196 L N 2.206 123.472 121.223 0.071 0.000 2.279 196 L HA 0.953 5.293 4.340 -0.000 0.000 0.262 196 L C 0.385 177.329 176.870 0.123 0.000 1.019 196 L CA -0.283 54.617 54.840 0.100 0.000 0.823 196 L CB 2.141 44.255 42.059 0.091 0.000 1.358 196 L HN 0.847 nan 8.230 nan 0.000 0.432 197 G N 0.090 109.002 108.800 0.186 0.000 2.638 197 G HA2 0.623 4.583 3.960 -0.000 0.000 0.302 197 G HA3 0.623 4.583 3.960 -0.000 0.000 0.302 197 G C -1.704 173.392 174.900 0.327 0.000 1.365 197 G CA -0.263 45.066 45.100 0.382 0.000 0.987 197 G HN 0.233 nan 8.290 nan 0.000 0.495 198 V N 1.620 121.727 119.914 0.321 0.000 2.531 198 V HA 0.496 4.616 4.120 -0.000 0.000 0.301 198 V C -0.219 176.066 176.094 0.317 0.000 1.034 198 V CA -0.986 61.441 62.300 0.212 0.000 0.865 198 V CB 1.882 33.723 31.823 0.029 0.000 0.995 198 V HN 0.685 nan 8.190 nan 0.000 0.424 199 K N 2.786 123.343 120.400 0.261 0.000 2.182 199 K HA 0.831 5.151 4.320 -0.000 0.000 0.262 199 K C -0.456 176.249 176.600 0.176 0.000 0.957 199 K CA -0.436 56.003 56.287 0.253 0.000 0.842 199 K CB 2.149 34.934 32.500 0.474 0.000 1.099 199 K HN 0.837 nan 8.250 nan 0.000 0.438 200 A N 3.421 126.219 122.820 -0.038 0.000 2.319 200 A HA 0.522 4.842 4.320 -0.000 0.000 0.310 200 A C -1.636 175.901 177.584 -0.078 0.000 1.152 200 A CA -0.573 51.458 52.037 -0.010 0.000 0.783 200 A CB 0.359 19.299 19.000 -0.100 0.000 1.184 200 A HN 0.641 nan 8.150 nan 0.000 0.474 201 Y N 3.215 123.544 120.300 0.048 0.000 2.338 201 Y HA 0.434 4.983 4.550 -0.000 0.000 0.328 201 Y C -0.085 175.868 175.900 0.088 0.000 0.965 201 Y CA -0.976 57.188 58.100 0.107 0.000 1.208 201 Y CB 1.528 40.043 38.460 0.092 0.000 1.132 201 Y HN 0.482 nan 8.280 nan 0.000 0.469 202 I N 5.231 125.918 120.570 0.194 0.000 2.412 202 I HA 0.095 4.265 4.170 -0.000 0.000 0.279 202 I C -0.548 175.696 176.117 0.212 0.000 1.063 202 I CA -0.690 60.704 61.300 0.157 0.000 1.193 202 I CB 0.218 38.263 38.000 0.075 0.000 1.370 202 I HN 0.421 nan 8.210 nan 0.000 0.479 203 F N 7.173 127.178 119.950 0.091 0.000 2.466 203 F HA 0.372 4.899 4.527 -0.000 0.000 0.363 203 F C -0.043 175.789 175.800 0.055 0.000 1.109 203 F CA 0.038 58.086 58.000 0.081 0.000 1.161 203 F CB 0.571 39.618 39.000 0.078 0.000 1.117 203 F HN 0.318 nan 8.300 nan 0.000 0.539 204 L N 4.141 125.153 121.223 -0.351 0.000 2.600 204 L HA 0.508 4.848 4.340 -0.000 0.000 0.179 204 L C 1.200 177.697 176.870 -0.621 0.000 1.609 204 L CA -0.498 54.110 54.840 -0.388 0.000 3.107 204 L CB -0.743 41.222 42.059 -0.156 0.000 2.940 204 L HN 0.606 nan 8.230 nan 0.000 0.916 205 G N 0.427 109.029 108.800 -0.331 0.000 2.398 205 G HA2 0.154 4.114 3.960 -0.000 0.000 0.246 205 G HA3 0.154 4.114 3.960 -0.000 0.000 0.246 205 G C -0.591 174.172 174.900 -0.230 0.000 1.289 205 G CA -0.150 44.797 45.100 -0.256 0.000 0.869 205 G HN 0.395 nan 8.290 nan 0.000 0.543 206 E N 0.891 121.000 120.200 -0.151 0.000 2.319 206 E HA 0.336 4.686 4.350 -0.000 0.000 0.268 206 E C 0.453 177.080 176.600 0.045 0.000 1.050 206 E CA -0.558 55.867 56.400 0.042 0.000 0.878 206 E CB 0.919 30.700 29.700 0.134 0.000 1.066 206 E HN 0.521 nan 8.360 nan 0.000 0.406 207 V N 0.883 120.846 119.914 0.081 0.000 5.767 207 V HA -0.292 3.828 4.120 -0.000 0.000 0.311 207 V C 0.171 176.283 176.094 0.031 0.000 0.532 207 V CA 1.458 63.789 62.300 0.052 0.000 0.659 207 V CB -3.300 28.548 31.823 0.041 0.000 0.353 207 V HN 0.716 nan 8.190 nan 0.000 1.082 208 I N 0.000 120.589 120.570 0.032 0.000 2.984 208 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494