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 2qnh_1_d 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 IFLGEV 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 0.000 174.925 174.900 0.042 0.000 0.946 2 G CA 0.000 45.120 45.100 0.033 0.000 0.502 3 N N 0.147 118.867 118.700 0.034 0.000 2.531 3 N HA 0.795 5.535 4.740 0.000 0.000 0.301 3 N C -0.140 175.396 175.510 0.044 0.000 1.310 3 N CA -0.852 52.221 53.050 0.039 0.000 0.949 3 N CB 1.060 39.557 38.487 0.016 0.000 1.111 3 N HN 0.236 nan 8.380 nan 0.000 0.565 4 K N -1.099 119.328 120.400 0.044 0.000 2.533 4 K HA 0.297 4.617 4.320 0.000 0.000 0.272 4 K C 0.550 177.125 176.600 -0.042 0.000 0.985 4 K CA -0.757 55.546 56.287 0.027 0.000 0.876 4 K CB 1.227 33.784 32.500 0.095 0.000 1.452 4 K HN 0.504 nan 8.250 nan 0.000 0.439 5 I N 0.121 120.586 120.570 -0.175 0.000 2.145 5 I HA -0.321 3.849 4.170 0.000 0.000 0.244 5 I C 0.176 176.105 176.117 -0.313 0.000 1.075 5 I CA 1.869 62.866 61.300 -0.506 0.000 1.332 5 I CB -0.526 37.060 38.000 -0.690 0.000 1.033 5 I HN 0.942 nan 8.210 nan 0.000 0.410 6 H N -0.389 118.544 119.070 -0.228 0.000 3.006 6 H HA -0.079 4.477 4.556 0.000 0.000 0.340 6 H C -1.787 173.509 175.328 -0.053 0.000 1.118 6 H CA -0.131 55.850 56.048 -0.111 0.000 1.110 6 H CB -0.447 29.268 29.762 -0.078 0.000 1.608 6 H HN 0.170 nan 8.280 nan 0.000 0.395 7 P HA -0.265 nan 4.420 nan 0.000 0.219 7 P C 1.465 178.801 177.300 0.061 0.000 1.151 7 P CA 2.302 65.397 63.100 -0.008 0.000 0.850 7 P CB 0.221 31.867 31.700 -0.090 0.000 0.784 8 I N -0.622 119.929 120.570 -0.033 0.000 2.490 8 I HA 0.030 4.200 4.170 0.000 0.000 0.234 8 I C 2.398 178.609 176.117 0.157 0.000 1.066 8 I CA 1.175 62.490 61.300 0.024 0.000 1.405 8 I CB -1.500 36.458 38.000 -0.071 0.000 1.191 8 I HN -0.130 nan 8.210 nan 0.000 0.433 9 G N -0.300 108.693 108.800 0.322 0.000 3.286 9 G HA2 -0.081 3.879 3.960 0.000 0.000 0.213 9 G HA3 -0.081 3.879 3.960 0.000 0.000 0.213 9 G C 0.383 175.441 174.900 0.264 0.000 1.274 9 G CA 0.476 45.711 45.100 0.225 0.000 1.218 9 G HN 0.317 nan 8.290 nan 0.000 0.504 10 F N -1.169 118.812 119.950 0.051 0.000 1.892 10 F HA 0.337 4.864 4.527 0.000 0.000 0.225 10 F C 1.049 176.848 175.800 -0.001 0.000 1.263 10 F CA -0.456 57.562 58.000 0.029 0.000 1.272 10 F CB 0.361 39.387 39.000 0.043 0.000 1.967 10 F HN -0.181 nan 8.300 nan 0.000 0.150 11 R N 2.616 123.208 120.500 0.154 0.000 2.823 11 R HA 0.201 4.541 4.340 0.000 0.000 0.250 11 R C 1.371 177.627 176.300 -0.073 0.000 1.332 11 R CA 0.081 56.166 56.100 -0.024 0.000 1.259 11 R CB -1.081 29.282 30.300 0.105 0.000 1.225 11 R HN 0.495 nan 8.270 nan 0.000 0.545 12 L N -0.286 120.898 121.223 -0.065 0.000 1.929 12 L HA -0.250 4.090 4.340 0.000 0.000 0.229 12 L C 2.391 179.090 176.870 -0.285 0.000 1.086 12 L CA 2.030 56.808 54.840 -0.103 0.000 0.798 12 L CB -1.046 40.997 42.059 -0.028 0.000 0.898 12 L HN 0.369 nan 8.230 nan 0.000 0.436 13 G N 0.149 108.744 108.800 -0.342 0.000 2.681 13 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 13 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 13 G C 0.695 175.126 174.900 -0.782 0.000 1.210 13 G CA 1.017 45.675 45.100 -0.737 0.000 0.783 13 G HN 0.328 nan 8.290 nan 0.000 0.609 14 I N 0.119 120.455 120.570 -0.390 0.000 2.355 14 I HA 0.448 4.618 4.170 0.000 0.000 0.288 14 I C 0.552 176.561 176.117 -0.180 0.000 0.999 14 I CA -0.108 61.020 61.300 -0.286 0.000 1.163 14 I CB 2.068 39.971 38.000 -0.161 0.000 1.316 14 I HN 0.273 nan 8.210 nan 0.000 0.454 15 T N 1.999 116.458 114.554 -0.159 0.000 6.268 15 T HA -0.132 4.218 4.350 0.000 0.000 0.279 15 T C 1.143 175.795 174.700 -0.080 0.000 2.178 15 T CA -0.177 61.880 62.100 -0.073 0.000 3.728 15 T CB -0.505 68.352 68.868 -0.019 0.000 0.735 15 T HN 0.541 nan 8.240 nan 0.000 0.335 16 R N 1.453 121.882 120.500 -0.119 0.000 1.799 16 R HA 0.469 4.809 4.340 0.000 0.000 0.150 16 R C 0.878 177.079 176.300 -0.165 0.000 1.953 16 R CA 1.797 57.838 56.100 -0.099 0.000 1.598 16 R CB 0.014 30.273 30.300 -0.069 0.000 1.119 16 R HN 0.492 nan 8.270 nan 0.000 0.479 17 D N -3.017 117.246 120.400 -0.229 0.000 4.323 17 D HA 0.152 4.792 4.640 0.000 0.000 0.190 17 D C 0.038 176.055 176.300 -0.472 0.000 1.712 17 D CA -0.212 53.618 54.000 -0.284 0.000 1.214 17 D CB -0.254 40.558 40.800 0.019 0.000 1.997 17 D HN 0.294 nan 8.370 nan 0.000 0.507 18 W N 0.848 122.183 121.300 0.059 0.000 1.952 18 W HA 0.323 4.983 4.660 0.000 0.000 0.236 18 W C -0.208 176.365 176.519 0.090 0.000 0.880 18 W CA 0.078 57.463 57.345 0.067 0.000 1.095 18 W CB 0.556 30.056 29.460 0.066 0.000 0.933 18 W HN 0.315 nan 8.180 nan 0.000 0.553 19 E N 0.315 120.675 120.200 0.266 0.000 9.124 19 E HA -0.194 4.156 4.350 0.000 0.000 0.465 19 E C 0.229 176.991 176.600 0.270 0.000 1.360 19 E CA 1.572 58.097 56.400 0.209 0.000 2.361 19 E CB -0.806 28.986 29.700 0.153 0.000 1.026 19 E HN -0.020 nan 8.360 nan 0.000 0.374 20 S N 0.665 116.499 115.700 0.223 0.000 3.755 20 S HA -0.265 4.205 4.470 0.000 0.000 0.308 20 S C 0.059 174.981 174.600 0.537 0.000 0.816 20 S CA 1.338 59.714 58.200 0.293 0.000 1.342 20 S CB -0.673 62.791 63.200 0.439 0.000 1.606 20 S HN 0.292 nan 8.310 nan 0.000 0.476 21 R N 3.407 124.134 120.500 0.378 0.000 2.408 21 R HA 0.395 4.735 4.340 0.000 0.000 0.308 21 R C -0.118 176.460 176.300 0.464 0.000 1.210 21 R CA -0.311 55.994 56.100 0.343 0.000 1.115 21 R CB 0.215 30.636 30.300 0.202 0.000 1.127 21 R HN 0.659 nan 8.270 nan 0.000 0.523 22 W N 3.223 124.560 121.300 0.060 0.000 3.662 22 W HA 0.115 4.775 4.660 0.000 0.000 0.308 22 W C -2.183 174.369 176.519 0.054 0.000 1.128 22 W CA -1.849 55.527 57.345 0.052 0.000 1.305 22 W CB -1.310 28.169 29.460 0.032 0.000 1.097 22 W HN 0.291 nan 8.180 nan 0.000 0.393 23 Y N 3.542 123.759 120.300 -0.139 0.000 2.330 23 Y HA 0.567 5.117 4.550 0.000 0.000 0.341 23 Y C 0.483 176.188 175.900 -0.326 0.000 1.278 23 Y CA 1.763 59.681 58.100 -0.303 0.000 1.453 23 Y CB 1.091 39.438 38.460 -0.189 0.000 1.342 23 Y HN 1.072 nan 8.280 nan 0.000 0.590 24 A N 1.564 123.647 122.820 -1.229 0.000 2.187 24 A HA 0.472 4.792 4.320 0.000 0.000 0.589 24 A C -0.309 176.604 177.584 -1.118 0.000 0.245 24 A CA -0.321 51.194 52.037 -0.870 0.000 0.252 24 A CB -1.167 17.616 19.000 -0.361 0.000 3.358 24 A HN 1.974 nan 8.150 nan 0.000 0.492 25 G N 1.179 109.455 108.800 -0.872 0.000 2.534 25 G HA2 0.610 4.570 3.960 0.000 0.000 0.142 25 G HA3 0.610 4.570 3.960 0.000 0.000 0.142 25 G C 0.166 174.731 174.900 -0.558 0.000 1.178 25 G CA 0.925 45.438 45.100 -0.978 0.000 1.037 25 G HN 1.998 nan 8.290 nan 0.000 0.474 26 K N -0.795 119.304 120.400 -0.502 0.000 2.443 26 K HA -0.204 4.116 4.320 0.000 0.000 0.175 26 K C 1.571 178.152 176.600 -0.031 0.000 1.379 26 K CA 1.840 58.030 56.287 -0.162 0.000 0.413 26 K CB -1.499 30.918 32.500 -0.138 0.000 0.695 26 K HN 1.077 nan 8.250 nan 0.000 0.754 27 K N 2.100 122.475 120.400 -0.041 0.000 2.589 27 K HA -0.002 4.318 4.320 0.000 0.000 0.204 27 K C 1.346 177.918 176.600 -0.046 0.000 1.029 27 K CA 1.130 57.402 56.287 -0.025 0.000 1.177 27 K CB 0.491 32.970 32.500 -0.034 0.000 0.902 27 K HN 0.383 nan 8.250 nan 0.000 0.501 28 Q N -0.310 119.458 119.800 -0.054 0.000 2.477 28 Q HA 0.019 4.359 4.340 0.000 0.000 0.252 28 Q C 1.063 177.085 176.000 0.036 0.000 0.869 28 Q CA 0.157 55.931 55.803 -0.050 0.000 0.969 28 Q CB -0.299 28.380 28.738 -0.098 0.000 1.144 28 Q HN 0.191 nan 8.270 nan 0.000 0.577 29 Y N 2.580 122.830 120.300 -0.084 0.000 1.987 29 Y HA -0.513 4.037 4.550 0.000 0.000 0.222 29 Y C 2.082 178.006 175.900 0.041 0.000 1.222 29 Y CA 3.200 61.270 58.100 -0.050 0.000 1.007 29 Y CB -1.167 37.257 38.460 -0.060 0.000 0.811 29 Y HN 0.364 nan 8.280 nan 0.000 0.530 30 R N -1.036 119.606 120.500 0.237 0.000 2.474 30 R HA -0.328 4.012 4.340 0.000 0.000 0.204 30 R C 1.868 178.316 176.300 0.248 0.000 1.005 30 R CA 2.229 58.438 56.100 0.182 0.000 0.764 30 R CB -1.734 28.640 30.300 0.123 0.000 0.800 30 R HN 0.607 nan 8.270 nan 0.000 0.419 31 H N 0.649 119.765 119.070 0.076 0.000 2.325 31 H HA -0.171 4.385 4.556 0.000 0.000 0.293 31 H C 2.346 177.722 175.328 0.081 0.000 1.106 31 H CA 1.506 57.592 56.048 0.063 0.000 1.247 31 H CB -0.168 29.622 29.762 0.046 0.000 1.359 31 H HN 0.344 nan 8.280 nan 0.000 0.488 32 L N 0.814 122.182 121.223 0.242 0.000 1.976 32 L HA -0.277 4.063 4.340 0.000 0.000 0.223 32 L C 2.244 179.244 176.870 0.217 0.000 1.081 32 L CA 1.522 56.491 54.840 0.215 0.000 0.784 32 L CB -0.481 41.716 42.059 0.231 0.000 0.896 32 L HN 0.268 nan 8.230 nan 0.000 0.438 33 L N -0.499 120.881 121.223 0.262 0.000 2.013 33 L HA -0.283 4.057 4.340 0.000 0.000 0.212 33 L C 2.801 179.739 176.870 0.112 0.000 1.073 33 L CA 1.725 56.693 54.840 0.213 0.000 0.753 33 L CB -1.427 40.768 42.059 0.227 0.000 0.890 33 L HN 0.427 nan 8.230 nan 0.000 0.432 34 L N 0.331 121.616 121.223 0.104 0.000 2.040 34 L HA -0.331 4.009 4.340 0.000 0.000 0.228 34 L C 2.744 179.625 176.870 0.019 0.000 1.092 34 L CA 2.415 57.283 54.840 0.046 0.000 0.805 34 L CB -0.558 41.507 42.059 0.010 0.000 0.905 34 L HN 0.373 nan 8.230 nan 0.000 0.443 35 E N -0.983 119.227 120.200 0.017 0.000 2.007 35 E HA -0.264 4.086 4.350 0.000 0.000 0.194 35 E C 1.891 178.490 176.600 -0.001 0.000 0.999 35 E CA 1.598 58.000 56.400 0.002 0.000 0.811 35 E CB -0.319 29.385 29.700 0.007 0.000 0.762 35 E HN 0.573 nan 8.360 nan 0.000 0.450 36 D N 0.231 120.631 120.400 -0.000 0.000 2.268 36 D HA -0.253 4.387 4.640 0.000 0.000 0.189 36 D C 2.013 178.288 176.300 -0.042 0.000 1.010 36 D CA 1.848 55.821 54.000 -0.045 0.000 0.862 36 D CB -0.246 40.504 40.800 -0.083 0.000 0.943 36 D HN 0.339 nan 8.370 nan 0.000 0.451 37 Q N 0.630 120.421 119.800 -0.015 0.000 2.124 37 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 37 Q C 2.212 178.208 176.000 -0.006 0.000 0.977 37 Q CA 0.908 56.706 55.803 -0.009 0.000 0.850 37 Q CB -0.649 28.095 28.738 0.011 0.000 0.901 37 Q HN 0.407 nan 8.270 nan 0.000 0.429 38 R N 0.041 120.539 120.500 -0.004 0.000 2.103 38 R HA -0.141 4.199 4.340 0.000 0.000 0.242 38 R C 2.285 178.582 176.300 -0.005 0.000 1.142 38 R CA 1.243 57.341 56.100 -0.003 0.000 0.960 38 R CB -0.465 29.832 30.300 -0.006 0.000 0.858 38 R HN 0.157 nan 8.270 nan 0.000 0.439 39 I N 0.875 121.438 120.570 -0.013 0.000 2.226 39 I HA -0.239 3.931 4.170 0.000 0.000 0.245 39 I C 2.084 178.195 176.117 -0.010 0.000 1.100 39 I CA 1.440 62.731 61.300 -0.015 0.000 1.374 39 I CB -0.207 37.775 38.000 -0.030 0.000 1.057 39 I HN 0.031 nan 8.210 nan 0.000 0.413 40 R N -0.012 120.479 120.500 -0.014 0.000 2.355 40 R HA -0.092 4.248 4.340 0.000 0.000 0.219 40 R C 1.943 178.254 176.300 0.019 0.000 1.107 40 R CA 0.953 57.051 56.100 -0.002 0.000 1.021 40 R CB -0.555 29.740 30.300 -0.010 0.000 0.852 40 R HN 0.502 nan 8.270 nan 0.000 0.475 41 G N -0.105 108.705 108.800 0.016 0.000 2.719 41 G HA2 -0.058 3.902 3.960 0.000 0.000 0.211 41 G HA3 -0.058 3.902 3.960 0.000 0.000 0.211 41 G C 1.249 176.165 174.900 0.027 0.000 1.140 41 G CA -0.346 44.769 45.100 0.024 0.000 0.790 41 G HN 0.154 nan 8.290 nan 0.000 0.529 42 L N 0.634 121.869 121.223 0.021 0.000 2.102 42 L HA 0.049 4.389 4.340 0.000 0.000 0.202 42 L C 2.787 179.680 176.870 0.038 0.000 1.076 42 L CA 0.888 55.742 54.840 0.023 0.000 0.761 42 L CB -0.299 41.767 42.059 0.012 0.000 0.921 42 L HN 0.245 nan 8.230 nan 0.000 0.444 43 L N -0.391 120.853 121.223 0.035 0.000 2.167 43 L HA -0.275 4.065 4.340 0.000 0.000 0.241 43 L C 0.559 177.480 176.870 0.084 0.000 1.123 43 L CA 1.800 56.666 54.840 0.045 0.000 0.849 43 L CB -1.573 40.513 42.059 0.044 0.000 0.947 43 L HN 0.170 nan 8.230 nan 0.000 0.449 44 E N 0.653 120.931 120.200 0.131 0.000 2.063 44 E HA 0.403 4.753 4.350 0.000 0.000 0.265 44 E C 0.194 176.888 176.600 0.155 0.000 0.919 44 E CA -0.042 56.505 56.400 0.245 0.000 0.756 44 E CB 1.678 31.621 29.700 0.406 0.000 1.120 44 E HN 0.447 nan 8.360 nan 0.000 0.414 45 K N 2.181 122.671 120.400 0.150 0.000 1.058 45 K HA -0.098 4.222 4.320 0.000 0.000 0.123 45 K C -0.106 176.533 176.600 0.066 0.000 2.395 45 K CA 0.625 56.956 56.287 0.074 0.000 1.069 45 K CB -0.666 31.850 32.500 0.026 0.000 2.676 45 K HN 0.234 nan 8.250 nan 0.000 0.321 46 E N 0.698 120.933 120.200 0.058 0.000 2.598 46 E HA 0.499 4.849 4.350 0.000 0.000 0.233 46 E C -0.145 176.482 176.600 0.044 0.000 1.173 46 E CA 0.399 56.824 56.400 0.041 0.000 1.473 46 E CB 0.198 29.913 29.700 0.026 0.000 1.398 46 E HN 0.268 nan 8.360 nan 0.000 0.431 47 L N -1.075 120.188 121.223 0.067 0.000 2.073 47 L HA -0.044 4.296 4.340 0.000 0.000 0.516 47 L C 0.531 177.440 176.870 0.065 0.000 0.774 47 L CA 0.335 55.205 54.840 0.050 0.000 1.941 47 L CB -1.354 40.718 42.059 0.022 0.000 1.388 47 L HN 0.284 nan 8.230 nan 0.000 0.397 48 Y N 1.449 121.753 120.300 0.006 0.000 1.967 48 Y HA -0.426 4.124 4.550 0.000 0.000 0.255 48 Y C 2.358 178.265 175.900 0.011 0.000 1.197 48 Y CA 2.932 61.038 58.100 0.011 0.000 1.088 48 Y CB -0.831 37.636 38.460 0.010 0.000 0.917 48 Y HN 0.316 nan 8.280 nan 0.000 0.497 49 S N 0.131 115.851 115.700 0.033 0.000 2.636 49 S HA -0.512 3.958 4.470 0.000 0.000 0.344 49 S C 2.048 176.450 174.600 -0.330 0.000 1.333 49 S CA 2.871 61.031 58.200 -0.066 0.000 1.176 49 S CB -1.778 61.426 63.200 0.007 0.000 1.291 49 S HN 0.968 nan 8.310 nan 0.000 0.453 50 A N 0.974 123.640 122.820 -0.256 0.000 1.941 50 A HA 0.024 4.344 4.320 0.000 0.000 0.233 50 A C 1.740 179.141 177.584 -0.305 0.000 1.649 50 A CA 2.507 54.406 52.037 -0.229 0.000 0.726 50 A CB -1.590 17.305 19.000 -0.175 0.000 0.843 50 A HN 2.288 nan 8.150 nan 0.000 0.511 51 G N -1.387 107.057 108.800 -0.592 0.000 3.110 51 G HA2 0.174 4.134 3.960 0.000 0.000 0.506 51 G HA3 0.174 4.134 3.960 0.000 0.000 0.506 51 G C -0.151 174.624 174.900 -0.207 0.000 1.077 51 G CA 0.027 44.846 45.100 -0.469 0.000 0.960 51 G HN 1.994 nan 8.290 nan 0.000 0.434 52 L N 1.432 122.575 121.223 -0.134 0.000 2.489 52 L HA 0.585 4.925 4.340 0.000 0.000 0.285 52 L C 1.124 178.018 176.870 0.041 0.000 1.259 52 L CA 1.069 55.910 54.840 0.002 0.000 0.828 52 L CB 0.857 42.971 42.059 0.092 0.000 1.094 52 L HN 1.398 nan 8.230 nan 0.000 0.524 53 A N 1.825 124.683 122.820 0.063 0.000 1.704 53 A HA 0.445 4.765 4.320 0.000 0.000 0.211 53 A C 0.657 178.294 177.584 0.088 0.000 1.792 53 A CA 0.262 52.343 52.037 0.073 0.000 1.264 53 A CB 0.280 19.322 19.000 0.070 0.000 1.235 53 A HN 0.834 nan 8.150 nan 0.000 0.440 54 R N -1.252 119.310 120.500 0.103 0.000 3.321 54 R HA 0.427 4.767 4.340 0.000 0.000 0.271 54 R C -1.973 174.382 176.300 0.092 0.000 0.994 54 R CA 0.160 56.320 56.100 0.099 0.000 0.920 54 R CB 1.118 31.480 30.300 0.104 0.000 1.271 54 R HN 0.844 nan 8.270 nan 0.000 0.531 55 V N -1.161 118.785 119.914 0.054 0.000 3.158 55 V HA 0.874 4.994 4.120 0.000 0.000 0.311 55 V C -1.407 174.689 176.094 0.005 0.000 1.181 55 V CA -0.564 61.745 62.300 0.015 0.000 1.054 55 V CB 2.382 34.199 31.823 -0.009 0.000 1.085 55 V HN 0.794 nan 8.190 nan 0.000 0.446 56 D N 0.440 120.822 120.400 -0.029 0.000 2.614 56 D HA 0.493 5.133 4.640 0.000 0.000 0.203 56 D C -1.259 174.983 176.300 -0.098 0.000 1.312 56 D CA -0.066 53.909 54.000 -0.042 0.000 0.889 56 D CB 1.485 42.293 40.800 0.013 0.000 1.615 56 D HN 0.692 nan 8.370 nan 0.000 0.567 57 I N 2.516 122.962 120.570 -0.207 0.000 2.436 57 I HA 0.147 4.317 4.170 0.000 0.000 0.289 57 I C 1.601 177.585 176.117 -0.222 0.000 1.083 57 I CA 0.299 61.413 61.300 -0.310 0.000 1.372 57 I CB 1.202 38.823 38.000 -0.631 0.000 1.408 57 I HN 0.394 nan 8.210 nan 0.000 0.516 58 E N 5.049 125.206 120.200 -0.072 0.000 2.340 58 E HA 0.081 4.431 4.350 0.000 0.000 0.198 58 E C 1.196 177.876 176.600 0.134 0.000 0.961 58 E CA 0.144 56.578 56.400 0.057 0.000 0.905 58 E CB 0.307 30.033 29.700 0.044 0.000 0.884 58 E HN 0.417 nan 8.360 nan 0.000 0.491 59 R N -0.857 119.692 120.500 0.083 0.000 3.559 59 R HA -0.382 3.958 4.340 0.000 0.000 0.569 59 R C 0.985 177.370 176.300 0.141 0.000 0.241 59 R CA 2.169 58.353 56.100 0.139 0.000 1.762 59 R CB -1.688 28.786 30.300 0.290 0.000 0.881 59 R HN 0.611 nan 8.270 nan 0.000 0.615 60 A N -2.468 120.455 122.820 0.171 0.000 3.628 60 A HA 0.245 4.565 4.320 0.000 0.000 0.209 60 A C 0.392 178.034 177.584 0.098 0.000 0.935 60 A CA 1.242 53.355 52.037 0.127 0.000 1.962 60 A CB -1.752 17.304 19.000 0.093 0.000 0.708 60 A HN 2.515 nan 8.150 nan 0.000 0.690 61 A N -1.456 121.421 122.820 0.095 0.000 2.189 61 A HA 0.432 4.752 4.320 0.000 0.000 0.563 61 A C 0.510 178.125 177.584 0.052 0.000 0.534 61 A CA 1.266 53.345 52.037 0.071 0.000 0.372 61 A CB -1.586 17.452 19.000 0.063 0.000 3.240 61 A HN 2.106 nan 8.150 nan 0.000 0.455 62 D N 0.058 120.485 120.400 0.044 0.000 4.518 62 D HA -0.223 4.417 4.640 0.000 0.000 0.165 62 D C 0.847 177.164 176.300 0.028 0.000 0.747 62 D CA 0.823 54.843 54.000 0.032 0.000 1.807 62 D CB -1.257 39.559 40.800 0.028 0.000 1.056 62 D HN 1.009 nan 8.370 nan 0.000 0.509 63 N N 1.919 120.636 118.700 0.027 0.000 2.668 63 N HA 0.019 4.759 4.740 0.000 0.000 0.201 63 N C 0.171 175.697 175.510 0.027 0.000 1.408 63 N CA -0.084 52.980 53.050 0.023 0.000 0.905 63 N CB 0.066 38.566 38.487 0.022 0.000 1.093 63 N HN 0.033 nan 8.380 nan 0.000 0.453 64 V N 1.177 121.110 119.914 0.032 0.000 2.788 64 V HA 0.254 4.374 4.120 0.000 0.000 0.307 64 V C 0.702 176.805 176.094 0.015 0.000 1.069 64 V CA 0.440 62.761 62.300 0.034 0.000 1.173 64 V CB 0.862 32.708 31.823 0.039 0.000 0.925 64 V HN 0.392 nan 8.190 nan 0.000 0.492 65 A N 4.184 127.008 122.820 0.007 0.000 2.506 65 A HA 0.916 5.236 4.320 0.000 0.000 0.305 65 A C -1.328 176.240 177.584 -0.027 0.000 1.166 65 A CA -0.495 51.536 52.037 -0.010 0.000 0.638 65 A CB 1.764 20.760 19.000 -0.006 0.000 1.336 65 A HN 0.815 nan 8.150 nan 0.000 0.493 66 V N -0.265 119.627 119.914 -0.036 0.000 3.000 66 V HA 0.629 4.749 4.120 0.000 0.000 0.300 66 V C -0.977 175.081 176.094 -0.060 0.000 1.251 66 V CA -0.378 61.891 62.300 -0.052 0.000 0.972 66 V CB 2.239 34.024 31.823 -0.063 0.000 1.065 66 V HN 0.949 nan 8.190 nan 0.000 0.431 67 T N 3.306 117.814 114.554 -0.077 0.000 2.934 67 T HA 0.576 4.926 4.350 0.000 0.000 0.328 67 T C -0.617 173.962 174.700 -0.203 0.000 1.068 67 T CA -0.276 61.753 62.100 -0.120 0.000 1.018 67 T CB 1.192 70.000 68.868 -0.099 0.000 1.009 67 T HN 0.367 nan 8.240 nan 0.000 0.471 68 V N 3.332 123.119 119.914 -0.212 0.000 2.581 68 V HA 0.402 4.522 4.120 0.000 0.000 0.303 68 V C -0.490 175.426 176.094 -0.295 0.000 1.041 68 V CA -1.020 61.147 62.300 -0.222 0.000 0.907 68 V CB 1.652 33.419 31.823 -0.095 0.000 0.994 68 V HN 0.854 nan 8.190 nan 0.000 0.442 69 H N 2.363 121.429 119.070 -0.007 0.000 2.690 69 H HA 0.544 5.100 4.556 0.000 0.000 0.289 69 H C -0.101 175.216 175.328 -0.018 0.000 1.089 69 H CA -0.413 55.630 56.048 -0.009 0.000 1.299 69 H CB 1.046 30.807 29.762 -0.002 0.000 1.405 69 H HN 0.560 nan 8.280 nan 0.000 0.463 70 V N 0.153 120.104 119.914 0.061 0.000 2.881 70 V HA 0.675 4.795 4.120 0.000 0.000 0.316 70 V C 1.039 177.136 176.094 0.006 0.000 1.070 70 V CA -0.536 61.766 62.300 0.004 0.000 0.976 70 V CB 1.687 33.487 31.823 -0.038 0.000 1.038 70 V HN 0.744 nan 8.190 nan 0.000 0.446 71 A N 1.890 124.693 122.820 -0.029 0.000 1.897 71 A HA 0.049 4.369 4.320 0.000 0.000 0.215 71 A C 1.220 178.791 177.584 -0.022 0.000 1.181 71 A CA 1.533 53.557 52.037 -0.023 0.000 0.620 71 A CB -0.358 18.618 19.000 -0.039 0.000 0.821 71 A HN 0.989 nan 8.150 nan 0.000 0.443 72 K N -0.172 120.205 120.400 -0.038 0.000 2.473 72 K HA 0.373 4.693 4.320 0.000 0.000 0.246 72 K C -2.601 173.982 176.600 -0.027 0.000 1.011 72 K CA -1.782 54.488 56.287 -0.029 0.000 0.984 72 K CB 1.801 34.282 32.500 -0.033 0.000 1.250 72 K HN 0.035 nan 8.250 nan 0.000 0.454 73 P HA -0.156 nan 4.420 nan 0.000 0.220 73 P C 1.409 178.699 177.300 -0.017 0.000 1.148 73 P CA 1.261 64.351 63.100 -0.016 0.000 0.803 73 P CB 0.151 31.846 31.700 -0.007 0.000 0.782 74 G N 1.237 110.029 108.800 -0.014 0.000 2.503 74 G HA2 -0.278 3.682 3.960 0.000 0.000 0.221 74 G HA3 -0.278 3.682 3.960 0.000 0.000 0.221 74 G C 1.713 176.605 174.900 -0.013 0.000 1.131 74 G CA 1.534 46.627 45.100 -0.012 0.000 0.756 74 G HN 0.358 nan 8.290 nan 0.000 0.572 75 V N -1.095 118.809 119.914 -0.017 0.000 2.667 75 V HA -0.076 4.044 4.120 0.000 0.000 0.252 75 V C 2.626 178.710 176.094 -0.016 0.000 1.065 75 V CA 1.446 63.736 62.300 -0.016 0.000 1.083 75 V CB -0.659 31.151 31.823 -0.021 0.000 0.692 75 V HN 0.167 nan 8.190 nan 0.000 0.468 76 V N 0.859 120.760 119.914 -0.020 0.000 2.216 76 V HA -0.195 3.925 4.120 0.000 0.000 0.242 76 V C 2.385 178.469 176.094 -0.016 0.000 1.042 76 V CA 2.691 64.978 62.300 -0.021 0.000 0.991 76 V CB -0.592 31.215 31.823 -0.026 0.000 0.633 76 V HN 0.535 nan 8.190 nan 0.000 0.449 77 I N 0.016 120.577 120.570 -0.015 0.000 3.550 77 I HA 0.204 4.374 4.170 0.000 0.000 0.295 77 I C 1.485 177.596 176.117 -0.009 0.000 1.291 77 I CA 0.883 62.176 61.300 -0.012 0.000 1.298 77 I CB -0.727 37.266 38.000 -0.012 0.000 1.026 77 I HN 0.510 nan 8.210 nan 0.000 0.491 78 G N 1.838 110.632 108.800 -0.009 0.000 3.729 78 G HA2 -0.411 3.549 3.960 0.000 0.000 0.327 78 G HA3 -0.411 3.549 3.960 0.000 0.000 0.327 78 G C 0.852 175.748 174.900 -0.006 0.000 1.293 78 G CA 0.569 45.665 45.100 -0.007 0.000 1.011 78 G HN 0.454 nan 8.290 nan 0.000 0.673 79 R N 0.223 120.720 120.500 -0.005 0.000 2.517 79 R HA 0.490 4.830 4.340 0.000 0.000 0.434 79 R C 0.994 177.292 176.300 -0.004 0.000 0.884 79 R CA 0.936 57.033 56.100 -0.004 0.000 1.090 79 R CB 0.919 31.217 30.300 -0.003 0.000 1.601 79 R HN 1.520 nan 8.270 nan 0.000 0.579 80 G N -0.865 107.932 108.800 -0.004 0.000 3.685 80 G HA2 0.023 3.983 3.960 0.000 0.000 0.215 80 G HA3 0.023 3.983 3.960 0.000 0.000 0.215 80 G C 0.393 175.290 174.900 -0.005 0.000 0.987 80 G CA -0.080 45.017 45.100 -0.004 0.000 0.884 80 G HN 0.340 nan 8.290 nan 0.000 0.406 81 G N 0.369 109.166 108.800 -0.005 0.000 4.340 81 G HA2 0.428 4.388 3.960 0.000 0.000 0.232 81 G HA3 0.428 4.388 3.960 0.000 0.000 0.232 81 G C 0.075 174.972 174.900 -0.005 0.000 3.572 81 G CA 0.605 45.702 45.100 -0.005 0.000 0.648 81 G HN 0.190 nan 8.290 nan 0.000 0.221 82 E N 0.592 120.789 120.200 -0.005 0.000 2.402 82 E HA 0.167 4.517 4.350 0.000 0.000 0.261 82 E C 1.856 178.453 176.600 -0.005 0.000 0.823 82 E CA -0.109 56.288 56.400 -0.005 0.000 1.205 82 E CB 0.076 29.774 29.700 -0.004 0.000 1.431 82 E HN 0.248 nan 8.360 nan 0.000 0.518 83 R N 0.345 120.842 120.500 -0.006 0.000 2.357 83 R HA 0.034 4.374 4.340 0.000 0.000 0.202 83 R C 2.068 178.363 176.300 -0.009 0.000 1.047 83 R CA 0.100 56.196 56.100 -0.006 0.000 1.034 83 R CB -0.191 30.106 30.300 -0.006 0.000 0.875 83 R HN 0.149 nan 8.270 nan 0.000 0.473 84 I N -0.128 120.435 120.570 -0.010 0.000 2.716 84 I HA -0.118 4.052 4.170 0.000 0.000 0.259 84 I C 2.207 178.318 176.117 -0.010 0.000 1.172 84 I CA 0.955 62.247 61.300 -0.013 0.000 1.478 84 I CB 0.133 38.125 38.000 -0.013 0.000 1.104 84 I HN -0.094 nan 8.210 nan 0.000 0.439 85 R N 0.216 120.711 120.500 -0.008 0.000 2.100 85 R HA -0.033 4.307 4.340 0.000 0.000 0.220 85 R C 2.173 178.470 176.300 -0.005 0.000 1.091 85 R CA 1.741 57.837 56.100 -0.006 0.000 0.986 85 R CB -0.706 29.592 30.300 -0.005 0.000 0.888 85 R HN 0.340 nan 8.270 nan 0.000 0.444 86 V N 0.090 120.001 119.914 -0.005 0.000 2.626 86 V HA -0.091 4.029 4.120 0.000 0.000 0.252 86 V C 1.669 177.761 176.094 -0.005 0.000 1.067 86 V CA 1.578 63.876 62.300 -0.004 0.000 1.081 86 V CB -0.621 31.200 31.823 -0.003 0.000 0.686 86 V HN 0.316 nan 8.190 nan 0.000 0.468 87 L N -0.702 120.516 121.223 -0.007 0.000 2.145 87 L HA 0.319 4.659 4.340 0.000 0.000 0.201 87 L C 2.606 179.470 176.870 -0.009 0.000 1.075 87 L CA 1.257 56.091 54.840 -0.009 0.000 0.773 87 L CB -1.344 40.708 42.059 -0.012 0.000 0.936 87 L HN -0.009 nan 8.230 nan 0.000 0.451 88 R N 0.159 120.654 120.500 -0.009 0.000 2.249 88 R HA -0.160 4.180 4.340 0.000 0.000 0.230 88 R C 2.132 178.429 176.300 -0.005 0.000 1.121 88 R CA 1.540 57.635 56.100 -0.008 0.000 0.997 88 R CB -0.207 30.088 30.300 -0.007 0.000 0.867 88 R HN 0.685 nan 8.270 nan 0.000 0.465 89 E N 0.074 120.271 120.200 -0.005 0.000 2.201 89 E HA -0.082 4.268 4.350 0.000 0.000 0.193 89 E C 1.687 178.286 176.600 -0.003 0.000 0.957 89 E CA 0.115 56.514 56.400 -0.003 0.000 0.858 89 E CB 0.328 30.027 29.700 -0.002 0.000 0.816 89 E HN 0.100 nan 8.360 nan 0.000 0.475 90 E N 0.505 120.703 120.200 -0.004 0.000 2.028 90 E HA -0.141 4.209 4.350 0.000 0.000 0.191 90 E C 2.111 178.709 176.600 -0.005 0.000 0.988 90 E CA 0.778 57.175 56.400 -0.004 0.000 0.799 90 E CB 0.058 29.755 29.700 -0.004 0.000 0.755 90 E HN 0.196 nan 8.360 nan 0.000 0.447 91 L N 0.748 121.967 121.223 -0.006 0.000 1.988 91 L HA -0.062 4.278 4.340 0.000 0.000 0.207 91 L C 2.500 179.368 176.870 -0.003 0.000 1.071 91 L CA 1.900 56.735 54.840 -0.007 0.000 0.744 91 L CB -1.302 40.750 42.059 -0.012 0.000 0.893 91 L HN 0.033 nan 8.230 nan 0.000 0.433 92 A N -0.216 122.603 122.820 -0.002 0.000 2.186 92 A HA -0.227 4.093 4.320 0.000 0.000 0.219 92 A C 2.190 179.776 177.584 0.003 0.000 1.159 92 A CA 2.103 54.141 52.037 0.002 0.000 0.680 92 A CB -0.515 18.485 19.000 0.001 0.000 0.787 92 A HN 0.514 nan 8.150 nan 0.000 0.467 93 K N -1.659 118.742 120.400 0.002 0.000 2.365 93 K HA 0.242 4.562 4.320 0.000 0.000 0.195 93 K C 1.520 178.121 176.600 0.001 0.000 1.079 93 K CA 0.241 56.529 56.287 0.002 0.000 0.979 93 K CB -0.454 32.046 32.500 0.001 0.000 0.929 93 K HN 0.070 nan 8.250 nan 0.000 0.523 94 L N 2.545 123.768 121.223 -0.001 0.000 2.043 94 L HA -0.064 4.276 4.340 0.000 0.000 0.212 94 L C 0.790 177.661 176.870 0.001 0.000 1.075 94 L CA 2.352 57.190 54.840 -0.003 0.000 0.752 94 L CB -1.282 40.774 42.059 -0.005 0.000 0.891 94 L HN 0.666 nan 8.230 nan 0.000 0.432 95 T N -3.027 111.531 114.554 0.006 0.000 2.849 95 T HA 0.361 4.711 4.350 0.000 0.000 0.284 95 T C 0.901 175.609 174.700 0.014 0.000 1.004 95 T CA -0.157 61.952 62.100 0.014 0.000 1.021 95 T CB 1.434 70.315 68.868 0.021 0.000 1.013 95 T HN 0.322 nan 8.240 nan 0.000 0.527 96 G N 1.347 110.159 108.800 0.020 0.000 3.562 96 G HA2 0.363 4.323 3.960 0.000 0.000 0.279 96 G HA3 0.363 4.323 3.960 0.000 0.000 0.279 96 G C 0.060 174.971 174.900 0.019 0.000 1.314 96 G CA -0.654 44.457 45.100 0.018 0.000 1.189 96 G HN 0.860 nan 8.290 nan 0.000 0.562 97 K N 0.375 120.786 120.400 0.018 0.000 2.690 97 K HA 0.007 4.327 4.320 0.000 0.000 0.305 97 K C -0.849 175.761 176.600 0.016 0.000 1.200 97 K CA -0.849 55.449 56.287 0.019 0.000 1.071 97 K CB -0.539 31.975 32.500 0.024 0.000 1.366 97 K HN 0.167 nan 8.250 nan 0.000 0.513 98 N N 1.717 120.424 118.700 0.012 0.000 2.292 98 N HA -0.028 4.712 4.740 0.000 0.000 0.258 98 N C -0.007 175.510 175.510 0.010 0.000 1.261 98 N CA 0.138 53.193 53.050 0.009 0.000 0.845 98 N CB 0.848 39.339 38.487 0.007 0.000 1.064 98 N HN 0.477 nan 8.380 nan 0.000 0.471 99 V N -1.288 118.630 119.914 0.008 0.000 2.398 99 V HA 0.744 4.864 4.120 0.000 0.000 0.282 99 V C 0.712 176.807 176.094 0.001 0.000 1.014 99 V CA -0.919 61.385 62.300 0.007 0.000 0.838 99 V CB 0.315 32.144 31.823 0.009 0.000 1.018 99 V HN 0.978 nan 8.190 nan 0.000 0.432 100 A N 5.628 128.449 122.820 0.001 0.000 2.227 100 A HA 0.907 5.227 4.320 0.000 0.000 0.279 100 A C 0.104 177.683 177.584 -0.008 0.000 1.367 100 A CA 0.858 52.893 52.037 -0.003 0.000 0.824 100 A CB 0.010 19.010 19.000 -0.001 0.000 1.214 100 A HN 2.192 nan 8.150 nan 0.000 0.514 101 L N -4.742 116.474 121.223 -0.011 0.000 3.172 101 L HA 0.511 4.851 4.340 0.000 0.000 0.278 101 L C -0.940 175.917 176.870 -0.023 0.000 0.979 101 L CA -0.617 54.212 54.840 -0.019 0.000 1.017 101 L CB 1.104 43.148 42.059 -0.025 0.000 1.540 101 L HN 0.800 nan 8.230 nan 0.000 0.392 102 N N -1.308 117.372 118.700 -0.033 0.000 2.525 102 N HA 0.910 5.650 4.740 0.000 0.000 0.270 102 N C -1.724 173.748 175.510 -0.063 0.000 1.321 102 N CA -0.525 52.501 53.050 -0.039 0.000 0.797 102 N CB 2.992 41.460 38.487 -0.032 0.000 1.529 102 N HN 0.878 nan 8.380 nan 0.000 0.491 103 V N -1.661 118.214 119.914 -0.065 0.000 3.159 103 V HA 0.651 4.771 4.120 0.000 0.000 0.308 103 V C -0.982 175.060 176.094 -0.088 0.000 1.190 103 V CA -0.595 61.649 62.300 -0.094 0.000 1.037 103 V CB 1.757 33.539 31.823 -0.069 0.000 1.060 103 V HN 0.810 nan 8.190 nan 0.000 0.437 104 Q N -0.077 119.652 119.800 -0.118 0.000 2.943 104 Q HA 0.567 4.907 4.340 0.000 0.000 0.328 104 Q C -1.330 174.699 176.000 0.047 0.000 0.934 104 Q CA -0.732 55.054 55.803 -0.029 0.000 0.782 104 Q CB 2.671 31.405 28.738 -0.007 0.000 1.470 104 Q HN 0.966 nan 8.270 nan 0.000 0.503 105 E N -0.180 120.100 120.200 0.132 0.000 2.235 105 E HA 0.449 4.799 4.350 0.000 0.000 0.265 105 E C -1.408 175.286 176.600 0.157 0.000 0.940 105 E CA -0.722 55.743 56.400 0.108 0.000 0.819 105 E CB 2.039 31.771 29.700 0.054 0.000 1.206 105 E HN 0.348 nan 8.360 nan 0.000 0.409 106 V N 3.841 123.803 119.914 0.081 0.000 2.408 106 V HA 0.066 4.186 4.120 0.000 0.000 0.267 106 V C -0.581 175.504 176.094 -0.015 0.000 1.047 106 V CA -0.444 61.872 62.300 0.026 0.000 0.937 106 V CB 0.808 32.644 31.823 0.022 0.000 0.999 106 V HN 0.620 nan 8.190 nan 0.000 0.472 107 Q N 4.808 124.572 119.800 -0.061 0.000 2.314 107 Q HA 0.363 4.703 4.340 0.000 0.000 0.258 107 Q C 0.103 176.075 176.000 -0.047 0.000 0.954 107 Q CA -0.280 55.491 55.803 -0.054 0.000 0.890 107 Q CB 0.011 28.702 28.738 -0.078 0.000 1.210 107 Q HN 0.649 nan 8.270 nan 0.000 0.410 108 N N 2.060 120.741 118.700 -0.032 0.000 2.621 108 N HA -0.148 4.592 4.740 0.000 0.000 0.291 108 N C -2.168 173.331 175.510 -0.019 0.000 1.580 108 N CA 0.549 53.583 53.050 -0.026 0.000 1.058 108 N CB -0.325 38.142 38.487 -0.033 0.000 0.975 108 N HN 0.520 nan 8.380 nan 0.000 0.477 109 P HA -0.124 nan 4.420 nan 0.000 0.199 109 P C 0.058 177.358 177.300 -0.001 0.000 1.146 109 P CA 1.001 64.099 63.100 -0.004 0.000 0.905 109 P CB 0.093 31.792 31.700 -0.001 0.000 0.737 110 N N -0.066 118.633 118.700 -0.001 0.000 2.454 110 N HA 0.197 4.937 4.740 0.000 0.000 0.285 110 N C 0.548 176.053 175.510 -0.007 0.000 1.233 110 N CA 0.455 53.505 53.050 -0.000 0.000 1.036 110 N CB -0.615 37.872 38.487 0.001 0.000 1.423 110 N HN 0.184 nan 8.380 nan 0.000 0.495 111 L N -0.767 120.453 121.223 -0.004 0.000 5.177 111 L HA 0.027 4.367 4.340 0.000 0.000 0.538 111 L C -0.579 176.293 176.870 0.002 0.000 0.719 111 L CA 0.143 54.977 54.840 -0.011 0.000 2.285 111 L CB 0.040 42.082 42.059 -0.028 0.000 2.204 111 L HN 0.108 nan 8.230 nan 0.000 0.575 112 S N 0.410 116.116 115.700 0.009 0.000 2.452 112 S HA 0.556 5.026 4.470 0.000 0.000 0.284 112 S C 0.917 175.545 174.600 0.047 0.000 1.171 112 S CA 0.371 58.587 58.200 0.027 0.000 1.064 112 S CB 1.814 65.027 63.200 0.022 0.000 0.967 112 S HN 0.305 nan 8.310 nan 0.000 0.484 113 A N 6.724 129.589 122.820 0.074 0.000 1.861 113 A HA 0.178 4.498 4.320 0.000 0.000 0.212 113 A C -0.597 177.061 177.584 0.123 0.000 1.199 113 A CA 0.734 52.827 52.037 0.093 0.000 0.613 113 A CB -1.615 17.464 19.000 0.132 0.000 0.846 113 A HN 0.545 nan 8.150 nan 0.000 0.446 114 P HA -0.225 nan 4.420 nan 0.000 0.217 114 P C 1.705 179.097 177.300 0.153 0.000 1.162 114 P CA 1.513 64.721 63.100 0.180 0.000 0.901 114 P CB -0.126 31.669 31.700 0.159 0.000 0.793 115 L N -0.403 120.886 121.223 0.111 0.000 1.921 115 L HA -0.177 4.163 4.340 0.000 0.000 0.219 115 L C 2.201 179.121 176.870 0.084 0.000 1.081 115 L CA 1.898 56.795 54.840 0.096 0.000 0.771 115 L CB -1.406 40.687 42.059 0.057 0.000 0.888 115 L HN -0.195 nan 8.230 nan 0.000 0.433 116 V N 0.675 120.623 119.914 0.058 0.000 2.311 116 V HA -0.449 3.671 4.120 0.000 0.000 0.259 116 V C 2.741 178.854 176.094 0.032 0.000 1.086 116 V CA 2.185 64.507 62.300 0.036 0.000 1.078 116 V CB -1.881 29.952 31.823 0.017 0.000 0.668 116 V HN 0.761 nan 8.190 nan 0.000 0.452 117 A N 0.570 123.418 122.820 0.048 0.000 1.829 117 A HA -0.301 4.019 4.320 0.000 0.000 0.216 117 A C 2.264 179.868 177.584 0.033 0.000 1.207 117 A CA 2.274 54.336 52.037 0.042 0.000 0.622 117 A CB -0.882 18.178 19.000 0.100 0.000 0.846 117 A HN 0.715 nan 8.150 nan 0.000 0.447 118 Q N -0.202 119.633 119.800 0.058 0.000 2.268 118 Q HA -0.299 4.041 4.340 0.000 0.000 0.210 118 Q C 2.111 178.127 176.000 0.027 0.000 0.988 118 Q CA 2.017 57.839 55.803 0.031 0.000 0.883 118 Q CB -0.554 28.232 28.738 0.081 0.000 0.911 118 Q HN 0.718 nan 8.270 nan 0.000 0.430 119 R N 0.740 121.271 120.500 0.050 0.000 2.070 119 R HA -0.118 4.222 4.340 0.000 0.000 0.233 119 R C 2.302 178.623 176.300 0.035 0.000 1.137 119 R CA 1.762 57.893 56.100 0.050 0.000 0.945 119 R CB -0.280 30.052 30.300 0.055 0.000 0.845 119 R HN 0.240 nan 8.270 nan 0.000 0.430 120 V N 1.541 121.466 119.914 0.017 0.000 2.469 120 V HA -0.246 3.874 4.120 0.000 0.000 0.251 120 V C 2.569 178.656 176.094 -0.012 0.000 1.064 120 V CA 1.802 64.102 62.300 0.001 0.000 1.066 120 V CB -0.835 30.970 31.823 -0.031 0.000 0.667 120 V HN 0.552 nan 8.190 nan 0.000 0.461 121 A N -0.343 122.462 122.820 -0.025 0.000 1.877 121 A HA -0.232 4.088 4.320 0.000 0.000 0.216 121 A C 2.048 179.615 177.584 -0.029 0.000 1.186 121 A CA 1.849 53.858 52.037 -0.048 0.000 0.620 121 A CB -0.398 18.558 19.000 -0.074 0.000 0.822 121 A HN 0.631 nan 8.150 nan 0.000 0.443 122 E N -0.249 119.947 120.200 -0.007 0.000 1.964 122 E HA -0.288 4.062 4.350 0.000 0.000 0.209 122 E C 2.249 178.874 176.600 0.042 0.000 0.988 122 E CA 1.279 57.685 56.400 0.010 0.000 0.875 122 E CB -0.429 29.289 29.700 0.029 0.000 0.813 122 E HN 0.736 nan 8.360 nan 0.000 0.533 123 Q N 1.209 121.061 119.800 0.086 0.000 2.268 123 Q HA -0.251 4.089 4.340 0.000 0.000 0.213 123 Q C 1.965 178.077 176.000 0.186 0.000 0.995 123 Q CA 1.782 57.684 55.803 0.165 0.000 0.901 123 Q CB -0.601 28.322 28.738 0.308 0.000 0.921 123 Q HN 0.339 nan 8.270 nan 0.000 0.421 124 I N 2.475 123.108 120.570 0.105 0.000 2.162 124 I HA -0.237 3.933 4.170 0.000 0.000 0.238 124 I C 2.633 178.800 176.117 0.085 0.000 1.076 124 I CA 1.864 63.209 61.300 0.075 0.000 1.353 124 I CB -0.704 37.303 38.000 0.012 0.000 1.063 124 I HN 0.470 nan 8.210 nan 0.000 0.408 125 E N 0.540 120.759 120.200 0.030 0.000 2.233 125 E HA -0.315 4.035 4.350 0.000 0.000 0.199 125 E C 2.057 178.683 176.600 0.044 0.000 1.004 125 E CA 1.298 57.692 56.400 -0.011 0.000 0.819 125 E CB -0.198 29.455 29.700 -0.078 0.000 0.738 125 E HN 0.322 nan 8.360 nan 0.000 0.478 126 R N 0.350 120.889 120.500 0.064 0.000 2.046 126 R HA 0.215 4.555 4.340 0.000 0.000 0.223 126 R C 0.770 177.134 176.300 0.107 0.000 1.179 126 R CA 1.356 57.499 56.100 0.072 0.000 0.952 126 R CB 0.062 30.393 30.300 0.051 0.000 0.843 126 R HN 0.092 nan 8.270 nan 0.000 0.439 127 R N -0.756 119.820 120.500 0.126 0.000 2.276 127 R HA 0.092 4.432 4.340 0.000 0.000 0.163 127 R C -2.065 174.364 176.300 0.215 0.000 1.187 127 R CA -0.074 56.108 56.100 0.136 0.000 0.723 127 R CB -0.850 29.507 30.300 0.095 0.000 1.351 127 R HN 0.113 nan 8.270 nan 0.000 0.403 128 F N 1.630 121.586 119.950 0.011 0.000 2.810 128 F HA 0.669 5.196 4.527 0.000 0.000 0.373 128 F C 0.043 175.838 175.800 -0.007 0.000 1.174 128 F CA -0.865 57.134 58.000 -0.001 0.000 1.141 128 F CB 1.061 40.059 39.000 -0.003 0.000 1.420 128 F HN 0.430 nan 8.300 nan 0.000 0.518 129 A N 4.233 126.914 122.820 -0.232 0.000 2.591 129 A HA 0.095 4.415 4.320 0.000 0.000 0.265 129 A C 1.376 178.747 177.584 -0.355 0.000 0.946 129 A CA 0.892 52.766 52.037 -0.270 0.000 0.928 129 A CB -0.655 18.194 19.000 -0.252 0.000 0.816 129 A HN 1.377 nan 8.150 nan 0.000 0.466 130 V N 3.001 122.788 119.914 -0.212 0.000 2.220 130 V HA -0.387 3.733 4.120 0.000 0.000 0.250 130 V C 2.419 178.365 176.094 -0.245 0.000 1.056 130 V CA 2.059 64.239 62.300 -0.200 0.000 1.016 130 V CB -1.266 30.459 31.823 -0.164 0.000 0.639 130 V HN 1.004 nan 8.190 nan 0.000 0.446 131 R N 1.076 121.437 120.500 -0.232 0.000 2.365 131 R HA -0.313 4.027 4.340 0.000 0.000 0.230 131 R C 2.284 178.459 176.300 -0.208 0.000 1.047 131 R CA 2.920 58.892 56.100 -0.214 0.000 0.825 131 R CB -1.302 28.889 30.300 -0.182 0.000 0.972 131 R HN 0.669 nan 8.270 nan 0.000 0.396 132 R N -0.673 119.659 120.500 -0.280 0.000 2.105 132 R HA 0.232 4.572 4.340 0.000 0.000 0.214 132 R C 2.322 178.486 176.300 -0.228 0.000 1.091 132 R CA 0.781 56.731 56.100 -0.249 0.000 1.007 132 R CB -0.198 29.933 30.300 -0.282 0.000 0.912 132 R HN 0.319 nan 8.270 nan 0.000 0.450 133 A N 1.991 124.598 122.820 -0.355 0.000 2.121 133 A HA -0.070 4.250 4.320 0.000 0.000 0.218 133 A C 2.116 179.655 177.584 -0.076 0.000 1.154 133 A CA 0.929 52.886 52.037 -0.133 0.000 0.679 133 A CB -0.602 18.343 19.000 -0.091 0.000 0.795 133 A HN 0.427 nan 8.150 nan 0.000 0.458 134 I N -1.604 118.890 120.570 -0.126 0.000 2.260 134 I HA -0.113 4.057 4.170 0.000 0.000 0.237 134 I C 2.088 178.154 176.117 -0.085 0.000 1.075 134 I CA 1.798 63.033 61.300 -0.107 0.000 1.376 134 I CB -0.602 37.309 38.000 -0.149 0.000 1.107 134 I HN 0.184 nan 8.210 nan 0.000 0.420 135 K N 1.220 121.566 120.400 -0.090 0.000 2.283 135 K HA -0.085 4.235 4.320 0.000 0.000 0.202 135 K C 1.876 178.457 176.600 -0.031 0.000 1.048 135 K CA 1.356 57.609 56.287 -0.056 0.000 0.948 135 K CB -0.687 31.784 32.500 -0.048 0.000 0.742 135 K HN 0.557 nan 8.250 nan 0.000 0.458 136 Q N 0.443 120.226 119.800 -0.029 0.000 2.016 136 Q HA 0.036 4.376 4.340 0.000 0.000 0.200 136 Q C 2.319 178.321 176.000 0.003 0.000 0.978 136 Q CA 1.485 57.287 55.803 -0.001 0.000 0.833 136 Q CB -0.370 28.382 28.738 0.024 0.000 0.895 136 Q HN 0.507 nan 8.270 nan 0.000 0.427 137 A N 0.342 123.162 122.820 -0.000 0.000 2.042 137 A HA -0.196 4.124 4.320 0.000 0.000 0.222 137 A C 2.220 179.798 177.584 -0.011 0.000 1.167 137 A CA 1.592 53.629 52.037 -0.000 0.000 0.649 137 A CB -0.679 18.317 19.000 -0.007 0.000 0.809 137 A HN 0.230 nan 8.150 nan 0.000 0.457 138 V N 0.399 120.302 119.914 -0.019 0.000 2.273 138 V HA -0.292 3.828 4.120 0.000 0.000 0.242 138 V C 2.775 178.866 176.094 -0.005 0.000 1.035 138 V CA 2.113 64.401 62.300 -0.019 0.000 1.013 138 V CB -1.032 30.777 31.823 -0.024 0.000 0.652 138 V HN 0.902 nan 8.190 nan 0.000 0.452 139 Q N 0.553 120.352 119.800 -0.001 0.000 2.119 139 Q HA -0.169 4.171 4.340 0.000 0.000 0.201 139 Q C 2.158 178.162 176.000 0.006 0.000 0.972 139 Q CA 1.578 57.384 55.803 0.005 0.000 0.847 139 Q CB -0.446 28.297 28.738 0.008 0.000 0.903 139 Q HN 0.485 nan 8.270 nan 0.000 0.433 140 R N 0.363 120.867 120.500 0.007 0.000 2.237 140 R HA -0.011 4.329 4.340 0.000 0.000 0.219 140 R C 2.247 178.550 176.300 0.005 0.000 1.080 140 R CA 0.866 56.971 56.100 0.009 0.000 0.995 140 R CB -0.176 30.132 30.300 0.014 0.000 0.875 140 R HN 0.187 nan 8.270 nan 0.000 0.462 141 V N 1.089 121.005 119.914 0.002 0.000 2.323 141 V HA -0.233 3.887 4.120 0.000 0.000 0.244 141 V C 2.140 178.234 176.094 -0.000 0.000 1.041 141 V CA 1.745 64.044 62.300 0.000 0.000 1.025 141 V CB -0.077 31.744 31.823 -0.002 0.000 0.656 141 V HN 0.252 nan 8.190 nan 0.000 0.451 142 M N 0.405 120.007 119.600 0.003 0.000 2.175 142 M HA -0.124 4.356 4.480 0.000 0.000 0.264 142 M C 1.965 178.266 176.300 0.001 0.000 1.063 142 M CA 2.190 57.492 55.300 0.004 0.000 1.119 142 M CB -0.996 31.610 32.600 0.009 0.000 1.377 142 M HN 0.455 nan 8.290 nan 0.000 0.415 143 E N -0.927 119.274 120.200 0.003 0.000 2.268 143 E HA -0.091 4.259 4.350 0.000 0.000 0.195 143 E C 0.647 177.247 176.600 -0.000 0.000 0.995 143 E CA 1.204 57.605 56.400 0.003 0.000 0.836 143 E CB 0.099 29.802 29.700 0.005 0.000 0.763 143 E HN 0.571 nan 8.360 nan 0.000 0.491 144 S N -0.735 114.964 115.700 -0.002 0.000 2.629 144 S HA 0.387 4.857 4.470 0.000 0.000 0.236 144 S C -0.000 174.594 174.600 -0.010 0.000 1.010 144 S CA 0.187 58.385 58.200 -0.005 0.000 0.981 144 S CB 1.566 64.764 63.200 -0.002 0.000 0.919 144 S HN 0.482 nan 8.310 nan 0.000 0.514 145 G N 0.846 109.639 108.800 -0.012 0.000 2.354 145 G HA2 0.512 4.472 3.960 0.000 0.000 0.582 145 G HA3 0.512 4.472 3.960 0.000 0.000 0.582 145 G C -0.290 174.595 174.900 -0.024 0.000 1.316 145 G CA -0.521 44.566 45.100 -0.021 0.000 0.995 145 G HN 1.262 nan 8.290 nan 0.000 0.573 146 A N -1.046 121.748 122.820 -0.043 0.000 6.495 146 A HA 0.223 4.543 4.320 0.000 0.000 0.228 146 A C 0.833 178.395 177.584 -0.037 0.000 2.309 146 A CA 2.183 54.185 52.037 -0.059 0.000 0.692 146 A CB -1.149 17.830 19.000 -0.035 0.000 0.890 146 A HN 1.959 nan 8.150 nan 0.000 0.359 147 K N -2.259 118.132 120.400 -0.014 0.000 3.001 147 K HA 0.271 4.591 4.320 0.000 0.000 0.241 147 K C 1.190 177.883 176.600 0.156 0.000 2.102 147 K CA 0.234 56.556 56.287 0.059 0.000 1.314 147 K CB 0.150 32.684 32.500 0.057 0.000 2.395 147 K HN 1.539 nan 8.250 nan 0.000 0.470 148 G N 2.165 111.186 108.800 0.369 0.000 2.843 148 G HA2 0.353 4.313 3.960 0.000 0.000 0.275 148 G HA3 0.353 4.313 3.960 0.000 0.000 0.275 148 G C -0.255 174.768 174.900 0.206 0.000 0.709 148 G CA 0.207 45.526 45.100 0.366 0.000 2.089 148 G HN 0.286 nan 8.290 nan 0.000 0.571 149 A N 1.728 124.601 122.820 0.089 0.000 2.309 149 A HA 0.798 5.118 4.320 0.000 0.000 0.298 149 A C 0.147 177.686 177.584 -0.075 0.000 1.165 149 A CA -0.710 51.329 52.037 0.003 0.000 0.821 149 A CB 1.293 20.288 19.000 -0.009 0.000 1.102 149 A HN 0.426 nan 8.150 nan 0.000 0.500 150 K N 2.577 122.843 120.400 -0.224 0.000 2.637 150 K HA 0.442 4.762 4.320 0.000 0.000 0.248 150 K C -0.220 176.130 176.600 -0.416 0.000 0.971 150 K CA -0.478 55.623 56.287 -0.311 0.000 0.858 150 K CB 1.411 33.684 32.500 -0.378 0.000 1.170 150 K HN 0.485 nan 8.250 nan 0.000 0.443 151 V N 4.963 124.734 119.914 -0.238 0.000 2.252 151 V HA 0.415 4.535 4.120 0.000 0.000 0.167 151 V C -0.054 175.915 176.094 -0.208 0.000 0.936 151 V CA 1.008 63.183 62.300 -0.208 0.000 1.256 151 V CB -0.362 31.379 31.823 -0.136 0.000 0.759 151 V HN 0.897 nan 8.190 nan 0.000 0.449 152 I N -0.195 120.298 120.570 -0.128 0.000 5.859 152 I HA -0.044 4.126 4.170 0.000 0.000 0.300 152 I C -1.080 175.000 176.117 -0.062 0.000 1.818 152 I CA 0.090 61.346 61.300 -0.073 0.000 2.037 152 I CB -0.653 37.318 38.000 -0.048 0.000 3.402 152 I HN 0.442 nan 8.210 nan 0.000 0.169 153 V N 2.195 122.059 119.914 -0.084 0.000 2.569 153 V HA 0.779 4.899 4.120 0.000 0.000 0.301 153 V C 0.393 176.437 176.094 -0.084 0.000 1.044 153 V CA -0.266 61.981 62.300 -0.088 0.000 0.874 153 V CB 1.628 33.378 31.823 -0.122 0.000 1.002 153 V HN 0.472 nan 8.190 nan 0.000 0.424 154 S N 3.005 118.676 115.700 -0.049 0.000 2.502 154 S HA 0.776 5.246 4.470 0.000 0.000 0.251 154 S C 0.548 175.120 174.600 -0.046 0.000 1.254 154 S CA 0.201 58.382 58.200 -0.032 0.000 0.989 154 S CB 0.694 63.889 63.200 -0.008 0.000 1.015 154 S HN 1.561 nan 8.310 nan 0.000 0.529 155 G N -0.783 108.003 108.800 -0.023 0.000 2.687 155 G HA2 0.572 4.532 3.960 0.000 0.000 0.301 155 G HA3 0.572 4.532 3.960 0.000 0.000 0.301 155 G C -0.524 174.384 174.900 0.012 0.000 1.416 155 G CA -0.452 44.638 45.100 -0.016 0.000 1.005 155 G HN 0.404 nan 8.290 nan 0.000 0.509 156 R N 1.653 122.177 120.500 0.040 0.000 2.283 156 R HA 0.042 4.382 4.340 0.000 0.000 0.138 156 R C 0.064 176.491 176.300 0.212 0.000 0.575 156 R CA -0.364 55.797 56.100 0.101 0.000 0.876 156 R CB -1.267 29.088 30.300 0.092 0.000 1.284 156 R HN 0.537 nan 8.270 nan 0.000 0.489 157 I N 2.133 122.789 120.570 0.143 0.000 2.906 157 I HA 0.076 4.246 4.170 0.000 0.000 0.301 157 I C 1.329 177.488 176.117 0.069 0.000 1.221 157 I CA 1.788 63.191 61.300 0.171 0.000 1.435 157 I CB 0.443 38.463 38.000 0.034 0.000 1.345 157 I HN 0.475 nan 8.210 nan 0.000 0.558 158 G N 5.284 114.066 108.800 -0.029 0.000 2.332 158 G HA2 0.012 3.972 3.960 0.000 0.000 0.277 158 G HA3 0.012 3.972 3.960 0.000 0.000 0.277 158 G C 0.756 175.481 174.900 -0.291 0.000 0.884 158 G CA 0.427 45.318 45.100 -0.348 0.000 1.251 158 G HN 1.721 nan 8.290 nan 0.000 0.462 159 G N -1.179 107.415 108.800 -0.343 0.000 2.540 159 G HA2 0.267 4.227 3.960 0.000 0.000 0.260 159 G HA3 0.267 4.227 3.960 0.000 0.000 0.260 159 G C 0.682 175.539 174.900 -0.072 0.000 0.993 159 G CA 0.720 45.718 45.100 -0.169 0.000 1.327 159 G HN 2.168 nan 8.290 nan 0.000 0.485 160 A N 1.885 124.695 122.820 -0.016 0.000 2.474 160 A HA 0.595 4.915 4.320 0.000 0.000 0.221 160 A C 1.539 179.131 177.584 0.013 0.000 1.298 160 A CA 1.454 53.491 52.037 0.000 0.000 1.008 160 A CB -0.060 18.946 19.000 0.010 0.000 1.217 160 A HN 1.883 nan 8.150 nan 0.000 0.553 161 E N -0.620 119.595 120.200 0.025 0.000 3.848 161 E HA -0.395 3.955 4.350 0.000 0.000 0.326 161 E C 0.681 177.294 176.600 0.022 0.000 1.382 161 E CA 1.781 58.196 56.400 0.025 0.000 1.859 161 E CB -1.386 28.322 29.700 0.013 0.000 1.665 161 E HN 0.402 nan 8.360 nan 0.000 0.299 162 Q N 3.119 122.929 119.800 0.017 0.000 2.286 162 Q HA 0.342 4.683 4.340 0.000 0.000 0.267 162 Q C 0.922 176.934 176.000 0.020 0.000 1.028 162 Q CA 0.992 56.806 55.803 0.018 0.000 0.901 162 Q CB 1.038 29.786 28.738 0.017 0.000 1.183 162 Q HN 0.619 nan 8.270 nan 0.000 0.392 163 A N 5.325 128.158 122.820 0.022 0.000 5.151 163 A HA -0.365 3.955 4.320 0.000 0.000 0.371 163 A C 0.795 178.390 177.584 0.018 0.000 1.512 163 A CA 2.786 54.837 52.037 0.024 0.000 0.732 163 A CB -1.031 17.989 19.000 0.033 0.000 1.538 163 A HN 1.079 nan 8.150 nan 0.000 0.429 164 R N -1.919 118.596 120.500 0.025 0.000 3.644 164 R HA -0.127 4.213 4.340 0.000 0.000 0.308 164 R C -0.387 175.903 176.300 -0.017 0.000 1.161 164 R CA 0.951 57.056 56.100 0.008 0.000 0.819 164 R CB -2.537 27.756 30.300 -0.011 0.000 1.363 164 R HN 0.968 nan 8.270 nan 0.000 0.479 165 T N 1.214 115.781 114.554 0.020 0.000 2.784 165 T HA 0.057 4.407 4.350 0.000 0.000 0.291 165 T C 0.184 174.887 174.700 0.005 0.000 0.942 165 T CA 0.344 62.453 62.100 0.015 0.000 1.161 165 T CB 0.938 69.840 68.868 0.056 0.000 0.885 165 T HN 0.218 nan 8.240 nan 0.000 0.534 166 E N 1.776 121.886 120.200 -0.150 0.000 2.250 166 E HA 0.379 4.729 4.350 0.000 0.000 0.269 166 E C 0.112 176.590 176.600 -0.204 0.000 1.018 166 E CA -0.876 55.255 56.400 -0.449 0.000 0.873 166 E CB 1.025 30.312 29.700 -0.689 0.000 1.134 166 E HN 0.748 nan 8.360 nan 0.000 0.403 167 W N 2.412 123.696 121.300 -0.026 0.000 2.969 167 W HA 0.637 5.297 4.660 0.000 0.000 0.298 167 W C 0.187 176.678 176.519 -0.046 0.000 1.469 167 W CA 0.268 57.594 57.345 -0.031 0.000 1.580 167 W CB -0.761 28.683 29.460 -0.026 0.000 1.468 167 W HN 0.608 nan 8.180 nan 0.000 0.487 168 A N 1.237 124.159 122.820 0.171 0.000 2.435 168 A HA 0.352 4.672 4.320 0.000 0.000 0.686 168 A C 0.308 177.920 177.584 0.045 0.000 0.138 168 A CA 0.601 52.674 52.037 0.061 0.000 0.025 168 A CB -1.785 17.127 19.000 -0.147 0.000 3.974 168 A HN 2.744 nan 8.150 nan 0.000 0.548 169 A N 0.648 123.496 122.820 0.047 0.000 2.467 169 A HA 0.581 4.901 4.320 0.000 0.000 0.685 169 A C -0.138 177.458 177.584 0.020 0.000 0.168 169 A CA 1.747 53.790 52.037 0.009 0.000 0.046 169 A CB -1.524 17.449 19.000 -0.045 0.000 3.967 169 A HN 3.299 nan 8.150 nan 0.000 0.547 170 Q N -1.286 118.518 119.800 0.006 0.000 2.975 170 Q HA 0.623 4.963 4.340 0.000 0.000 0.324 170 Q C 0.183 176.193 176.000 0.017 0.000 0.830 170 Q CA -0.324 55.485 55.803 0.009 0.000 0.818 170 Q CB 0.658 29.407 28.738 0.017 0.000 1.440 170 Q HN 2.784 nan 8.270 nan 0.000 0.475 171 G N 0.086 108.899 108.800 0.022 0.000 2.598 171 G HA2 0.099 4.059 3.960 0.000 0.000 0.221 171 G HA3 0.099 4.059 3.960 0.000 0.000 0.221 171 G C -0.537 174.393 174.900 0.051 0.000 1.019 171 G CA -0.174 44.958 45.100 0.052 0.000 0.912 171 G HN 0.512 nan 8.290 nan 0.000 0.574 172 R N -1.816 118.673 120.500 -0.019 0.000 1.041 172 R HA -0.096 4.244 4.340 0.000 0.000 0.426 172 R C -0.212 175.902 176.300 -0.310 0.000 1.363 172 R CA 1.114 57.153 56.100 -0.103 0.000 1.277 172 R CB -1.393 28.879 30.300 -0.047 0.000 3.597 172 R HN 1.598 nan 8.270 nan 0.000 0.505 173 V N 0.620 120.305 119.914 -0.380 0.000 2.567 173 V HA 0.663 4.783 4.120 0.000 0.000 0.298 173 V C -2.043 173.681 176.094 -0.618 0.000 1.047 173 V CA -1.174 60.788 62.300 -0.563 0.000 0.880 173 V CB 2.551 34.171 31.823 -0.338 0.000 1.009 173 V HN 0.739 nan 8.190 nan 0.000 0.429 174 P HA 0.267 nan 4.420 nan 0.000 0.274 174 P C 1.086 178.161 177.300 -0.374 0.000 1.673 174 P CA -0.243 62.569 63.100 -0.480 0.000 1.193 174 P CB 0.530 32.079 31.700 -0.252 0.000 1.571 175 L N -1.931 119.037 121.223 -0.425 0.000 2.556 175 L HA -0.140 4.200 4.340 0.000 0.000 0.230 175 L C 1.417 178.345 176.870 0.096 0.000 1.163 175 L CA 1.597 56.349 54.840 -0.146 0.000 0.819 175 L CB -2.746 39.206 42.059 -0.179 0.000 0.939 175 L HN 0.255 nan 8.230 nan 0.000 0.452 176 H N -0.120 118.989 119.070 0.065 0.000 2.470 176 H HA 0.085 4.641 4.556 0.000 0.000 0.289 176 H C 0.477 175.862 175.328 0.095 0.000 1.033 176 H CA 0.558 56.672 56.048 0.110 0.000 1.331 176 H CB 0.225 30.014 29.762 0.044 0.000 1.414 176 H HN 0.318 nan 8.280 nan 0.000 0.545 177 T N 0.850 115.489 114.554 0.143 0.000 2.942 177 T HA 0.184 4.534 4.350 0.000 0.000 0.289 177 T C 0.299 175.036 174.700 0.061 0.000 1.044 177 T CA -0.822 61.332 62.100 0.090 0.000 1.023 177 T CB 1.825 70.735 68.868 0.071 0.000 1.123 177 T HN -0.065 nan 8.240 nan 0.000 0.512 178 L N 1.767 123.013 121.223 0.039 0.000 3.062 178 L HA 0.198 4.538 4.340 0.000 0.000 0.264 178 L C 1.233 178.117 176.870 0.024 0.000 1.242 178 L CA 1.071 55.919 54.840 0.013 0.000 1.072 178 L CB -1.607 40.450 42.059 -0.002 0.000 1.420 178 L HN 0.465 nan 8.230 nan 0.000 0.412 179 R N -0.589 119.943 120.500 0.052 0.000 2.522 179 R HA 0.343 4.683 4.340 0.000 0.000 0.418 179 R C 0.568 176.968 176.300 0.168 0.000 0.973 179 R CA 0.105 56.259 56.100 0.089 0.000 1.096 179 R CB 0.598 30.956 30.300 0.098 0.000 1.449 179 R HN 0.130 nan 8.270 nan 0.000 0.622 180 A N 0.722 123.612 122.820 0.115 0.000 2.797 180 A HA 0.148 4.468 4.320 0.000 0.000 0.287 180 A C -0.184 177.503 177.584 0.171 0.000 1.369 180 A CA -0.467 51.644 52.037 0.123 0.000 0.968 180 A CB -0.364 18.633 19.000 -0.004 0.000 1.069 180 A HN 0.231 nan 8.150 nan 0.000 0.571 181 N N 1.606 120.414 118.700 0.180 0.000 2.453 181 N HA 0.008 4.748 4.740 0.000 0.000 0.302 181 N C -0.457 175.138 175.510 0.143 0.000 1.241 181 N CA 0.659 53.770 53.050 0.101 0.000 1.129 181 N CB -0.175 38.333 38.487 0.035 0.000 1.482 181 N HN 0.385 nan 8.380 nan 0.000 0.494 182 I N 0.888 121.537 120.570 0.130 0.000 2.315 182 I HA 0.083 4.253 4.170 0.000 0.000 0.291 182 I C 0.399 176.577 176.117 0.100 0.000 1.006 182 I CA -0.604 60.778 61.300 0.137 0.000 1.265 182 I CB 1.038 39.061 38.000 0.040 0.000 1.387 182 I HN 0.190 nan 8.210 nan 0.000 0.475 183 D N 6.265 126.731 120.400 0.109 0.000 2.339 183 D HA 0.062 4.702 4.640 0.000 0.000 0.256 183 D C -0.853 175.554 176.300 0.178 0.000 1.214 183 D CA 0.322 54.388 54.000 0.111 0.000 0.877 183 D CB 0.256 41.100 40.800 0.074 0.000 1.111 183 D HN 0.205 nan 8.370 nan 0.000 0.478 184 Y N 2.208 122.539 120.300 0.053 0.000 2.352 184 Y HA 0.574 5.124 4.550 0.000 0.000 0.339 184 Y C 0.376 176.345 175.900 0.114 0.000 0.992 184 Y CA -0.771 57.382 58.100 0.088 0.000 1.100 184 Y CB 1.649 40.054 38.460 -0.092 0.000 1.192 184 Y HN 0.355 nan 8.280 nan 0.000 0.458 185 G N 4.644 113.729 108.800 0.475 0.000 2.511 185 G HA2 0.506 4.466 3.960 0.000 0.000 0.318 185 G HA3 0.506 4.466 3.960 0.000 0.000 0.318 185 G C -2.110 173.126 174.900 0.560 0.000 1.210 185 G CA -0.686 44.655 45.100 0.402 0.000 0.969 185 G HN 0.598 nan 8.290 nan 0.000 0.484 186 F N 0.216 120.304 119.950 0.230 0.000 2.546 186 F HA 0.629 5.156 4.527 0.000 0.000 0.320 186 F C -0.069 175.801 175.800 0.116 0.000 1.076 186 F CA -1.097 57.018 58.000 0.192 0.000 0.928 186 F CB 2.452 41.541 39.000 0.149 0.000 1.189 186 F HN 0.642 nan 8.300 nan 0.000 0.465 187 A N 5.890 128.601 122.820 -0.182 0.000 2.684 187 A HA 0.451 4.771 4.320 0.000 0.000 0.289 187 A C -1.774 175.577 177.584 -0.387 0.000 1.139 187 A CA -0.507 51.393 52.037 -0.229 0.000 0.793 187 A CB 0.770 19.727 19.000 -0.071 0.000 1.334 187 A HN 0.707 nan 8.150 nan 0.000 0.408 188 L N 2.394 123.352 121.223 -0.442 0.000 2.426 188 L HA 0.734 5.074 4.340 0.000 0.000 0.271 188 L C 0.264 177.006 176.870 -0.215 0.000 1.169 188 L CA 0.357 54.990 54.840 -0.345 0.000 0.836 188 L CB 1.128 43.004 42.059 -0.304 0.000 1.112 188 L HN 0.889 nan 8.230 nan 0.000 0.465 189 A N 5.446 128.159 122.820 -0.177 0.000 2.273 189 A HA 0.590 4.910 4.320 0.000 0.000 0.315 189 A C 0.465 177.955 177.584 -0.157 0.000 1.256 189 A CA -0.597 51.347 52.037 -0.154 0.000 0.851 189 A CB 0.352 19.272 19.000 -0.133 0.000 1.172 189 A HN 0.925 nan 8.150 nan 0.000 0.508 190 R N 2.075 122.475 120.500 -0.166 0.000 2.432 190 R HA 0.123 4.463 4.340 0.000 0.000 0.260 190 R C 0.078 176.248 176.300 -0.217 0.000 0.935 190 R CA 0.585 56.587 56.100 -0.162 0.000 1.080 190 R CB -0.854 29.365 30.300 -0.135 0.000 1.155 190 R HN 0.669 nan 8.270 nan 0.000 0.531 191 T N -0.033 114.338 114.554 -0.305 0.000 2.259 191 T HA -0.230 4.120 4.350 0.000 0.000 0.176 191 T C 1.386 175.766 174.700 -0.533 0.000 1.032 191 T CA 0.910 62.676 62.100 -0.557 0.000 1.254 191 T CB 0.257 68.569 68.868 -0.927 0.000 0.967 191 T HN 0.503 nan 8.240 nan 0.000 0.419 192 T N 0.775 115.086 114.554 -0.405 0.000 2.792 192 T HA -0.303 4.047 4.350 0.000 0.000 0.268 192 T C 1.332 175.993 174.700 -0.065 0.000 1.059 192 T CA 1.951 63.961 62.100 -0.149 0.000 1.136 192 T CB -0.943 67.934 68.868 0.015 0.000 0.846 192 T HN 0.994 nan 8.240 nan 0.000 0.489 193 Y N 0.734 121.023 120.300 -0.018 0.000 2.457 193 Y HA 0.690 5.240 4.550 0.000 0.000 0.263 193 Y C 1.227 177.117 175.900 -0.017 0.000 1.164 193 Y CA -1.015 57.075 58.100 -0.016 0.000 1.274 193 Y CB -0.251 38.199 38.460 -0.015 0.000 1.097 193 Y HN 0.510 nan 8.280 nan 0.000 0.523 194 G N -0.071 108.643 108.800 -0.142 0.000 2.513 194 G HA2 0.371 4.331 3.960 0.000 0.000 0.182 194 G HA3 0.371 4.331 3.960 0.000 0.000 0.182 194 G C -1.297 173.511 174.900 -0.154 0.000 1.190 194 G CA -0.227 44.820 45.100 -0.088 0.000 0.987 194 G HN 0.481 nan 8.290 nan 0.000 0.479 195 V N -2.337 117.514 119.914 -0.106 0.000 3.119 195 V HA 1.029 5.149 4.120 0.000 0.000 0.311 195 V C -0.571 175.469 176.094 -0.090 0.000 1.259 195 V CA -0.869 61.364 62.300 -0.111 0.000 1.067 195 V CB 1.584 33.360 31.823 -0.078 0.000 1.123 195 V HN 1.674 nan 8.190 nan 0.000 0.463 196 L N -1.132 120.040 121.223 -0.085 0.000 3.170 196 L HA 0.830 5.170 4.340 0.000 0.000 0.286 196 L C -0.335 176.494 176.870 -0.068 0.000 1.006 196 L CA 0.619 55.420 54.840 -0.064 0.000 0.993 196 L CB 1.509 43.527 42.059 -0.068 0.000 1.549 196 L HN 1.281 nan 8.230 nan 0.000 0.387 197 G N 0.183 108.953 108.800 -0.049 0.000 2.626 197 G HA2 0.643 4.603 3.960 0.000 0.000 0.304 197 G HA3 0.643 4.603 3.960 0.000 0.000 0.304 197 G C -2.015 172.864 174.900 -0.035 0.000 1.385 197 G CA -0.435 44.641 45.100 -0.039 0.000 0.957 197 G HN 0.418 nan 8.290 nan 0.000 0.504 198 V N 2.609 122.491 119.914 -0.054 0.000 2.524 198 V HA 0.475 4.595 4.120 0.000 0.000 0.297 198 V C -0.737 175.372 176.094 0.025 0.000 1.035 198 V CA -0.924 61.355 62.300 -0.035 0.000 0.867 198 V CB 1.670 33.451 31.823 -0.070 0.000 1.004 198 V HN 0.759 nan 8.190 nan 0.000 0.426 199 K N 3.003 123.459 120.400 0.093 0.000 2.328 199 K HA 0.995 5.315 4.320 0.000 0.000 0.246 199 K C -0.543 176.063 176.600 0.011 0.000 0.955 199 K CA -0.354 56.068 56.287 0.224 0.000 0.817 199 K CB 2.535 35.266 32.500 0.385 0.000 1.208 199 K HN 0.921 nan 8.250 nan 0.000 0.432 200 A N 1.278 124.072 122.820 -0.043 0.000 2.612 200 A HA 0.802 5.122 4.320 0.000 0.000 0.293 200 A C -2.056 175.293 177.584 -0.392 0.000 1.075 200 A CA -0.959 50.868 52.037 -0.351 0.000 0.680 200 A CB 1.011 19.908 19.000 -0.171 0.000 1.279 200 A HN 0.785 nan 8.150 nan 0.000 0.411 201 Y N -0.220 119.921 120.300 -0.264 0.000 2.393 201 Y HA 0.601 5.151 4.550 0.000 0.000 0.320 201 Y C -0.987 174.843 175.900 -0.117 0.000 1.241 201 Y CA -1.541 56.401 58.100 -0.262 0.000 1.122 201 Y CB -0.020 38.089 38.460 -0.586 0.000 1.322 201 Y HN 0.548 nan 8.280 nan 0.000 0.441 202 I N 3.404 124.038 120.570 0.108 0.000 3.021 202 I HA 0.391 4.561 4.170 0.000 0.000 0.303 202 I C -0.251 175.998 176.117 0.221 0.000 1.044 202 I CA -0.682 60.684 61.300 0.111 0.000 1.266 202 I CB 1.048 39.080 38.000 0.054 0.000 1.447 202 I HN 0.759 nan 8.210 nan 0.000 0.593 203 F N 4.262 124.228 119.950 0.027 0.000 2.540 203 F HA 0.699 5.226 4.527 -0.000 0.000 0.317 203 F C -1.381 174.421 175.800 0.003 0.000 1.104 203 F CA -1.213 56.798 58.000 0.018 0.000 0.913 203 F CB 1.432 40.442 39.000 0.016 0.000 1.170 203 F HN 0.181 nan 8.300 nan 0.000 0.450 204 L N 5.315 126.074 121.223 -0.773 0.000 3.096 204 L HA 0.571 4.911 4.340 0.000 0.000 0.242 204 L C -1.021 175.561 176.870 -0.480 0.000 0.957 204 L CA -0.001 54.309 54.840 -0.884 0.000 1.141 204 L CB 1.308 43.120 42.059 -0.412 0.000 1.584 204 L HN 0.920 nan 8.230 nan 0.000 0.570 205 G N 1.622 110.140 108.800 -0.469 0.000 2.571 205 G HA2 0.706 4.666 3.960 0.000 0.000 0.304 205 G HA3 0.706 4.666 3.960 0.000 0.000 0.304 205 G C -0.308 174.578 174.900 -0.023 0.000 1.314 205 G CA -0.226 44.838 45.100 -0.060 0.000 0.975 205 G HN 0.523 nan 8.290 nan 0.000 0.485 206 E N -0.249 119.948 120.200 -0.006 0.000 2.783 206 E HA 0.394 4.744 4.350 0.000 0.000 0.205 206 E C -0.036 176.572 176.600 0.012 0.000 0.955 206 E CA 0.077 56.478 56.400 0.002 0.000 1.594 206 E CB 1.817 31.503 29.700 -0.024 0.000 1.686 206 E HN 0.459 nan 8.360 nan 0.000 0.902 207 V N 0.000 119.917 119.914 0.005 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.302 62.300 0.003 0.000 1.235 207 V CB 0.000 31.828 31.823 0.009 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556