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 3df4_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.639 32.600 0.065 0.000 1.302 2 E N 3.255 123.444 120.200 -0.019 0.000 2.585 2 E HA 0.157 4.507 4.350 -0.000 0.000 0.252 2 E C -0.758 175.806 176.600 -0.060 0.000 0.981 2 E CA 0.371 56.750 56.400 -0.035 0.000 0.943 2 E CB 0.530 30.216 29.700 -0.023 0.000 0.923 2 E HN 0.451 nan 8.360 nan 0.000 0.486 3 L N 5.389 126.560 121.223 -0.086 0.000 2.353 3 L HA 0.247 4.587 4.340 -0.000 0.000 0.270 3 L C -0.450 176.365 176.870 -0.092 0.000 1.003 3 L CA -0.703 54.064 54.840 -0.121 0.000 0.862 3 L CB 1.309 43.240 42.059 -0.214 0.000 1.221 3 L HN 0.348 nan 8.230 nan 0.000 0.430 4 V N 5.099 124.971 119.914 -0.069 0.000 3.388 4 V HA -0.108 4.012 4.120 -0.000 0.000 0.301 4 V C 1.267 177.330 176.094 -0.053 0.000 1.160 4 V CA 0.274 62.544 62.300 -0.050 0.000 1.277 4 V CB 0.725 32.525 31.823 -0.038 0.000 1.018 4 V HN 0.694 nan 8.190 nan 0.000 0.504 5 L N 1.655 122.856 121.223 -0.037 0.000 3.168 5 L HA 0.248 4.588 4.340 -0.000 0.000 0.277 5 L C 1.308 178.168 176.870 -0.017 0.000 1.245 5 L CA 0.247 55.069 54.840 -0.030 0.000 1.035 5 L CB -0.378 41.665 42.059 -0.027 0.000 1.399 5 L HN 0.929 nan 8.230 nan 0.000 0.580 6 K N 0.765 121.155 120.400 -0.016 0.000 1.673 6 K HA -0.409 3.911 4.320 -0.000 0.000 0.127 6 K C 0.976 177.572 176.600 -0.006 0.000 1.035 6 K CA 2.641 58.924 56.287 -0.008 0.000 0.314 6 K CB -1.059 31.443 32.500 0.002 0.000 0.670 6 K HN 0.577 nan 8.250 nan 0.000 0.842 7 D N 0.211 120.610 120.400 -0.002 0.000 2.564 7 D HA -0.272 4.368 4.640 -0.000 0.000 0.209 7 D C 1.677 177.972 176.300 -0.009 0.000 1.075 7 D CA 2.663 56.659 54.000 -0.005 0.000 0.922 7 D CB -1.022 39.774 40.800 -0.006 0.000 1.186 7 D HN 0.651 nan 8.370 nan 0.000 0.487 8 A N -0.961 121.853 122.820 -0.009 0.000 2.042 8 A HA -0.250 4.070 4.320 -0.000 0.000 0.222 8 A C 1.378 178.955 177.584 -0.011 0.000 1.167 8 A CA 2.323 54.353 52.037 -0.011 0.000 0.649 8 A CB -0.951 18.043 19.000 -0.011 0.000 0.809 8 A HN 0.518 nan 8.150 nan 0.000 0.457 9 Q N -1.297 118.496 119.800 -0.012 0.000 2.459 9 Q HA -0.154 4.186 4.340 -0.000 0.000 0.322 9 Q C 0.305 176.296 176.000 -0.015 0.000 1.427 9 Q CA 1.015 56.810 55.803 -0.014 0.000 0.861 9 Q CB -2.090 26.641 28.738 -0.011 0.000 1.137 9 Q HN 0.540 nan 8.270 nan 0.000 0.394 10 S N -0.816 114.874 115.700 -0.017 0.000 2.632 10 S HA 0.670 5.140 4.470 -0.000 0.000 0.237 10 S C 0.720 175.306 174.600 -0.023 0.000 1.037 10 S CA 0.238 58.428 58.200 -0.018 0.000 1.009 10 S CB 0.762 63.952 63.200 -0.016 0.000 0.974 10 S HN 1.518 nan 8.310 nan 0.000 0.544 11 A N 1.669 124.471 122.820 -0.029 0.000 6.359 11 A HA -0.078 4.242 4.320 -0.000 0.000 0.256 11 A C 0.500 178.058 177.584 -0.045 0.000 2.122 11 A CA 0.925 52.938 52.037 -0.039 0.000 0.707 11 A CB -1.234 17.745 19.000 -0.034 0.000 1.048 11 A HN 0.792 nan 8.150 nan 0.000 0.373 12 L N -2.946 118.244 121.223 -0.056 0.000 2.126 12 L HA 0.237 4.577 4.340 -0.000 0.000 0.236 12 L C 0.534 177.369 176.870 -0.059 0.000 1.151 12 L CA 2.014 56.818 54.840 -0.059 0.000 1.286 12 L CB -0.815 41.195 42.059 -0.082 0.000 2.572 12 L HN 1.945 nan 8.230 nan 0.000 0.535 13 T N 1.448 115.958 114.554 -0.073 0.000 1.726 13 T HA -0.069 4.281 4.350 -0.000 0.000 0.622 13 T C 0.005 174.673 174.700 -0.053 0.000 0.932 13 T CA 0.854 62.919 62.100 -0.057 0.000 3.307 13 T CB -1.365 67.484 68.868 -0.030 0.000 1.917 13 T HN 0.401 nan 8.240 nan 0.000 0.408 14 V N 0.521 120.389 119.914 -0.076 0.000 3.352 14 V HA 0.846 4.966 4.120 -0.000 0.000 0.299 14 V C 1.301 177.444 176.094 0.081 0.000 1.228 14 V CA -0.693 61.593 62.300 -0.024 0.000 1.017 14 V CB 1.358 33.103 31.823 -0.130 0.000 1.237 14 V HN 0.818 nan 8.190 nan 0.000 0.472 15 S N -0.701 115.116 115.700 0.194 0.000 2.573 15 S HA 0.043 4.513 4.470 -0.000 0.000 0.277 15 S C 0.701 175.441 174.600 0.234 0.000 1.346 15 S CA 0.688 59.001 58.200 0.189 0.000 1.034 15 S CB 0.508 63.808 63.200 0.166 0.000 0.879 15 S HN 0.940 nan 8.310 nan 0.000 0.528 16 E N 1.204 121.480 120.200 0.126 0.000 2.490 16 E HA 0.114 4.464 4.350 -0.000 0.000 0.209 16 E C 0.985 177.619 176.600 0.056 0.000 0.971 16 E CA 0.159 56.622 56.400 0.106 0.000 0.988 16 E CB 0.102 29.842 29.700 0.067 0.000 1.029 16 E HN 0.745 nan 8.360 nan 0.000 0.496 17 T N -0.348 114.221 114.554 0.026 0.000 3.085 17 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 17 T C 1.617 176.277 174.700 -0.066 0.000 1.127 17 T CA 1.492 63.584 62.100 -0.013 0.000 1.103 17 T CB 0.114 68.972 68.868 -0.016 0.000 0.921 17 T HN 0.334 nan 8.240 nan 0.000 0.510 18 T N -1.263 113.222 114.554 -0.115 0.000 3.125 18 T HA 0.205 4.555 4.350 -0.000 0.000 0.252 18 T C 0.993 175.483 174.700 -0.350 0.000 0.981 18 T CA -0.297 61.619 62.100 -0.306 0.000 1.069 18 T CB -0.415 68.127 68.868 -0.543 0.000 1.091 18 T HN 0.181 nan 8.240 nan 0.000 0.460 19 F N 2.138 122.080 119.950 -0.014 0.000 2.676 19 F HA 0.624 5.151 4.527 -0.000 0.000 0.300 19 F C 1.779 177.576 175.800 -0.007 0.000 1.160 19 F CA -0.236 57.757 58.000 -0.013 0.000 1.401 19 F CB 0.311 39.301 39.000 -0.017 0.000 1.037 19 F HN 0.505 nan 8.300 nan 0.000 0.522 20 G N -0.795 108.062 108.800 0.095 0.000 3.102 20 G HA2 0.058 4.018 3.960 -0.000 0.000 0.204 20 G HA3 0.058 4.018 3.960 -0.000 0.000 0.204 20 G C 0.489 175.413 174.900 0.040 0.000 1.155 20 G CA -0.478 44.664 45.100 0.071 0.000 0.931 20 G HN 0.106 nan 8.290 nan 0.000 0.691 21 R N 1.554 122.064 120.500 0.016 0.000 2.802 21 R HA 0.144 4.484 4.340 -0.000 0.000 0.264 21 R C -0.898 175.431 176.300 0.049 0.000 0.996 21 R CA 0.355 56.463 56.100 0.014 0.000 1.123 21 R CB -0.055 30.235 30.300 -0.016 0.000 0.996 21 R HN 0.151 nan 8.270 nan 0.000 0.444 22 D N 1.688 122.120 120.400 0.052 0.000 2.253 22 D HA 0.123 4.763 4.640 -0.000 0.000 0.249 22 D C -0.802 175.585 176.300 0.146 0.000 1.049 22 D CA -0.219 53.834 54.000 0.088 0.000 0.929 22 D CB 0.336 41.172 40.800 0.059 0.000 1.176 22 D HN 0.385 nan 8.370 nan 0.000 0.437 23 F N 2.154 122.100 119.950 -0.007 0.000 2.662 23 F HA 0.044 4.571 4.527 -0.000 0.000 0.343 23 F C 0.882 176.680 175.800 -0.003 0.000 1.302 23 F CA -0.425 57.571 58.000 -0.006 0.000 1.142 23 F CB -0.783 38.216 39.000 -0.002 0.000 1.524 23 F HN 0.277 nan 8.300 nan 0.000 0.668 24 N N 3.928 122.518 118.700 -0.183 0.000 3.103 24 N HA -0.064 4.676 4.740 -0.000 0.000 0.305 24 N C 1.536 176.828 175.510 -0.363 0.000 1.232 24 N CA -0.004 52.928 53.050 -0.196 0.000 1.190 24 N CB 0.053 38.469 38.487 -0.118 0.000 1.461 24 N HN 0.798 nan 8.380 nan 0.000 0.538 25 E N 2.006 121.906 120.200 -0.501 0.000 2.132 25 E HA -0.344 4.006 4.350 -0.000 0.000 0.218 25 E C 1.700 178.153 176.600 -0.245 0.000 1.058 25 E CA 2.080 58.173 56.400 -0.512 0.000 0.882 25 E CB -0.162 29.385 29.700 -0.256 0.000 0.774 25 E HN 0.712 nan 8.360 nan 0.000 0.467 26 A N 0.841 123.573 122.820 -0.146 0.000 1.971 26 A HA -0.241 4.079 4.320 -0.000 0.000 0.222 26 A C 2.187 179.755 177.584 -0.027 0.000 1.182 26 A CA 1.888 53.888 52.037 -0.063 0.000 0.649 26 A CB -0.766 18.204 19.000 -0.051 0.000 0.818 26 A HN 0.478 nan 8.150 nan 0.000 0.458 27 L N -0.019 121.156 121.223 -0.079 0.000 1.982 27 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 27 L C 2.624 179.465 176.870 -0.049 0.000 1.078 27 L CA 1.893 56.699 54.840 -0.057 0.000 0.749 27 L CB -0.472 41.541 42.059 -0.077 0.000 0.894 27 L HN 0.373 nan 8.230 nan 0.000 0.436 28 V N -1.959 117.883 119.914 -0.120 0.000 2.363 28 V HA -0.395 3.725 4.120 -0.000 0.000 0.254 28 V C 2.417 178.507 176.094 -0.008 0.000 1.074 28 V CA 2.457 64.706 62.300 -0.086 0.000 1.069 28 V CB -1.611 30.102 31.823 -0.183 0.000 0.659 28 V HN 0.725 nan 8.190 nan 0.000 0.455 29 H N 0.992 120.006 119.070 -0.093 0.000 2.267 29 H HA -0.211 4.345 4.556 -0.000 0.000 0.297 29 H C 2.435 177.760 175.328 -0.006 0.000 1.080 29 H CA 2.649 58.675 56.048 -0.037 0.000 1.278 29 H CB -0.507 29.227 29.762 -0.046 0.000 1.365 29 H HN 0.615 nan 8.280 nan 0.000 0.489 30 Q N -0.139 119.665 119.800 0.006 0.000 2.268 30 Q HA -0.149 4.191 4.340 -0.000 0.000 0.210 30 Q C 1.918 177.895 176.000 -0.039 0.000 0.988 30 Q CA 1.898 57.681 55.803 -0.034 0.000 0.883 30 Q CB 0.045 28.795 28.738 0.021 0.000 0.911 30 Q HN 0.432 nan 8.270 nan 0.000 0.430 31 V N -0.124 119.784 119.914 -0.010 0.000 2.283 31 V HA -0.180 3.940 4.120 -0.000 0.000 0.239 31 V C 2.389 178.512 176.094 0.047 0.000 1.035 31 V CA 1.265 63.593 62.300 0.046 0.000 1.018 31 V CB -0.719 31.153 31.823 0.083 0.000 0.658 31 V HN 0.506 nan 8.190 nan 0.000 0.459 32 V N -0.414 119.508 119.914 0.014 0.000 2.278 32 V HA -0.268 3.852 4.120 -0.000 0.000 0.251 32 V C 2.231 178.332 176.094 0.011 0.000 1.062 32 V CA 2.497 64.812 62.300 0.025 0.000 1.038 32 V CB -1.427 30.401 31.823 0.008 0.000 0.646 32 V HN 0.286 nan 8.190 nan 0.000 0.447 33 V N 1.276 121.117 119.914 -0.123 0.000 2.287 33 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 33 V C 3.154 179.229 176.094 -0.032 0.000 1.053 33 V CA 2.444 64.664 62.300 -0.133 0.000 1.027 33 V CB -1.664 29.996 31.823 -0.271 0.000 0.646 33 V HN 0.732 nan 8.190 nan 0.000 0.447 34 A N -0.663 122.149 122.820 -0.012 0.000 1.859 34 A HA -0.326 3.994 4.320 -0.000 0.000 0.217 34 A C 2.190 179.796 177.584 0.036 0.000 1.198 34 A CA 2.429 54.473 52.037 0.011 0.000 0.629 34 A CB -1.040 17.973 19.000 0.021 0.000 0.830 34 A HN 0.605 nan 8.150 nan 0.000 0.446 35 Y N 0.573 120.857 120.300 -0.025 0.000 2.256 35 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 35 Y C 2.651 178.542 175.900 -0.014 0.000 1.155 35 Y CA 1.058 59.150 58.100 -0.013 0.000 1.203 35 Y CB -0.493 37.977 38.460 0.016 0.000 0.980 35 Y HN 0.368 nan 8.280 nan 0.000 0.530 36 A N 0.743 123.662 122.820 0.165 0.000 1.834 36 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 36 A C 1.927 179.509 177.584 -0.003 0.000 1.203 36 A CA 1.451 53.541 52.037 0.087 0.000 0.621 36 A CB -1.636 17.386 19.000 0.037 0.000 0.841 36 A HN 0.503 nan 8.150 nan 0.000 0.446 37 A N -3.024 119.782 122.820 -0.025 0.000 2.262 37 A HA 0.435 4.755 4.320 -0.000 0.000 0.275 37 A C 2.080 179.623 177.584 -0.069 0.000 1.402 37 A CA 0.752 52.759 52.037 -0.051 0.000 0.817 37 A CB -1.140 17.852 19.000 -0.012 0.000 1.271 37 A HN 2.251 nan 8.150 nan 0.000 0.520 38 G N -1.857 106.921 108.800 -0.037 0.000 2.855 38 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.231 38 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.231 38 G C 1.458 176.302 174.900 -0.093 0.000 1.242 38 G CA 1.634 46.698 45.100 -0.060 0.000 0.789 38 G HN 2.053 nan 8.290 nan 0.000 0.517 39 A N 1.210 123.948 122.820 -0.138 0.000 2.239 39 A HA 0.348 4.668 4.320 -0.000 0.000 0.209 39 A C 1.645 179.180 177.584 -0.082 0.000 1.171 39 A CA 1.190 53.149 52.037 -0.130 0.000 0.768 39 A CB -0.205 18.711 19.000 -0.139 0.000 0.790 39 A HN 0.469 nan 8.150 nan 0.000 0.478 40 R N -0.254 120.195 120.500 -0.084 0.000 2.822 40 R HA 0.232 4.572 4.340 -0.000 0.000 0.277 40 R C -0.020 176.263 176.300 -0.028 0.000 1.102 40 R CA 0.148 56.185 56.100 -0.105 0.000 1.207 40 R CB 0.028 30.174 30.300 -0.257 0.000 1.139 40 R HN 0.529 nan 8.270 nan 0.000 0.557 41 Q N -0.772 119.019 119.800 -0.015 0.000 2.269 41 Q HA 0.257 4.597 4.340 -0.000 0.000 0.263 41 Q C 0.520 176.561 176.000 0.067 0.000 0.983 41 Q CA -0.300 55.518 55.803 0.025 0.000 0.777 41 Q CB 1.688 30.429 28.738 0.004 0.000 1.273 41 Q HN 0.790 nan 8.270 nan 0.000 0.440 42 G N 1.595 110.453 108.800 0.097 0.000 2.941 42 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.206 42 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.206 42 G C 0.177 175.117 174.900 0.067 0.000 1.403 42 G CA 1.168 46.330 45.100 0.103 0.000 0.805 42 G HN 1.259 nan 8.290 nan 0.000 0.689 43 T N -1.038 113.540 114.554 0.039 0.000 2.835 43 T HA -0.179 4.171 4.350 -0.000 0.000 0.469 43 T C -0.038 174.681 174.700 0.032 0.000 0.780 43 T CA 0.924 63.041 62.100 0.028 0.000 2.422 43 T CB -1.336 67.545 68.868 0.021 0.000 1.640 43 T HN 0.588 nan 8.240 nan 0.000 0.525 44 R N 1.396 121.915 120.500 0.031 0.000 2.534 44 R HA 0.821 5.161 4.340 -0.000 0.000 0.301 44 R C 1.013 177.329 176.300 0.025 0.000 0.961 44 R CA -0.155 55.965 56.100 0.033 0.000 0.871 44 R CB 1.802 32.126 30.300 0.041 0.000 1.170 44 R HN 0.643 nan 8.270 nan 0.000 0.446 45 A N 2.408 125.243 122.820 0.024 0.000 3.894 45 A HA 0.161 4.481 4.320 -0.000 0.000 0.155 45 A C -0.484 177.113 177.584 0.022 0.000 1.539 45 A CA 0.493 52.542 52.037 0.020 0.000 1.073 45 A CB -0.186 18.824 19.000 0.018 0.000 1.250 45 A HN 0.630 nan 8.150 nan 0.000 0.538 46 Q N -1.639 118.174 119.800 0.022 0.000 3.238 46 Q HA -0.090 4.250 4.340 -0.000 0.000 0.025 46 Q C -1.322 174.687 176.000 0.016 0.000 1.711 46 Q CA 1.012 56.829 55.803 0.023 0.000 0.239 46 Q CB -0.911 27.848 28.738 0.035 0.000 0.585 46 Q HN 0.739 nan 8.270 nan 0.000 0.322 47 K N 1.090 121.496 120.400 0.010 0.000 2.601 47 K HA 0.409 4.729 4.320 -0.000 0.000 0.249 47 K C 0.223 176.817 176.600 -0.009 0.000 0.966 47 K CA -0.275 56.013 56.287 0.001 0.000 0.827 47 K CB 1.981 34.481 32.500 -0.001 0.000 1.178 47 K HN 0.795 nan 8.250 nan 0.000 0.437 48 T N -0.709 113.836 114.554 -0.014 0.000 2.680 48 T HA 0.003 4.353 4.350 -0.000 0.000 0.314 48 T C 1.197 175.869 174.700 -0.045 0.000 1.045 48 T CA -0.202 61.877 62.100 -0.036 0.000 1.025 48 T CB 0.520 69.369 68.868 -0.033 0.000 1.000 48 T HN 0.757 nan 8.240 nan 0.000 0.535 49 R N 0.347 120.806 120.500 -0.067 0.000 2.395 49 R HA 0.218 4.558 4.340 -0.000 0.000 0.203 49 R C 1.600 177.860 176.300 -0.067 0.000 1.076 49 R CA 0.809 56.865 56.100 -0.073 0.000 1.059 49 R CB -0.610 29.631 30.300 -0.099 0.000 0.860 49 R HN 0.608 nan 8.270 nan 0.000 0.476 50 A N 1.319 124.108 122.820 -0.050 0.000 2.026 50 A HA 0.080 4.400 4.320 -0.000 0.000 0.201 50 A C 1.679 179.245 177.584 -0.031 0.000 1.318 50 A CA -0.087 51.924 52.037 -0.042 0.000 0.857 50 A CB 0.219 19.198 19.000 -0.035 0.000 0.939 50 A HN 0.347 nan 8.150 nan 0.000 0.476 51 E N 0.538 120.723 120.200 -0.024 0.000 2.150 51 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 51 E C 0.187 176.777 176.600 -0.016 0.000 0.985 51 E CA 0.576 56.967 56.400 -0.016 0.000 0.814 51 E CB -0.380 29.314 29.700 -0.010 0.000 0.752 51 E HN 0.339 nan 8.360 nan 0.000 0.466 52 V N 2.800 122.702 119.914 -0.020 0.000 2.928 52 V HA -0.087 4.033 4.120 -0.000 0.000 0.307 52 V C 0.743 176.827 176.094 -0.018 0.000 1.105 52 V CA 0.772 63.063 62.300 -0.016 0.000 1.223 52 V CB 0.571 32.383 31.823 -0.019 0.000 0.930 52 V HN 0.309 nan 8.190 nan 0.000 0.499 53 T N 1.841 116.388 114.554 -0.012 0.000 2.723 53 T HA 0.667 5.017 4.350 -0.000 0.000 0.297 53 T C 0.315 175.007 174.700 -0.014 0.000 0.925 53 T CA 0.117 62.210 62.100 -0.011 0.000 1.030 53 T CB 0.978 69.843 68.868 -0.006 0.000 0.905 53 T HN 1.112 nan 8.240 nan 0.000 0.502 54 G N 1.334 110.121 108.800 -0.022 0.000 2.894 54 G HA2 0.664 4.624 3.960 -0.000 0.000 0.164 54 G HA3 0.664 4.624 3.960 -0.000 0.000 0.164 54 G C -1.175 173.706 174.900 -0.031 0.000 1.180 54 G CA -0.486 44.598 45.100 -0.027 0.000 0.997 54 G HN 0.925 nan 8.290 nan 0.000 0.572 55 S N -1.912 113.761 115.700 -0.045 0.000 2.537 55 S HA 0.525 4.995 4.470 -0.000 0.000 0.270 55 S C 1.025 175.588 174.600 -0.061 0.000 1.142 55 S CA 0.724 58.899 58.200 -0.042 0.000 0.870 55 S CB 1.197 64.380 63.200 -0.029 0.000 1.112 55 S HN 1.555 nan 8.310 nan 0.000 0.466 56 G N 2.371 111.141 108.800 -0.049 0.000 2.498 56 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.219 56 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.219 56 G C 0.682 175.547 174.900 -0.057 0.000 1.119 56 G CA 0.371 45.437 45.100 -0.055 0.000 0.766 56 G HN 0.601 nan 8.290 nan 0.000 0.552 57 K N 1.342 121.716 120.400 -0.043 0.000 2.367 57 K HA -0.008 4.312 4.320 -0.000 0.000 0.275 57 K C -0.482 176.070 176.600 -0.080 0.000 1.125 57 K CA 0.237 56.505 56.287 -0.031 0.000 1.133 57 K CB 0.054 32.545 32.500 -0.016 0.000 0.875 57 K HN 0.074 nan 8.250 nan 0.000 0.467 58 K N 6.157 126.502 120.400 -0.092 0.000 2.267 58 K HA 0.248 4.568 4.320 -0.000 0.000 0.282 58 K C -2.438 174.035 176.600 -0.211 0.000 1.078 58 K CA -2.038 54.089 56.287 -0.267 0.000 0.903 58 K CB 0.631 32.863 32.500 -0.446 0.000 1.111 58 K HN 0.258 nan 8.250 nan 0.000 0.475 59 P HA -0.074 nan 4.420 nan 0.000 0.257 59 P C -0.488 176.790 177.300 -0.037 0.000 1.359 59 P CA 0.206 63.277 63.100 -0.047 0.000 1.239 59 P CB -0.061 31.638 31.700 -0.002 0.000 1.549 60 W N 1.623 122.928 121.300 0.008 0.000 2.727 60 W HA 0.233 4.893 4.660 -0.000 0.000 0.623 60 W C 1.430 177.960 176.519 0.019 0.000 2.049 60 W CA -0.593 56.756 57.345 0.007 0.000 1.011 60 W CB 0.164 29.618 29.460 -0.009 0.000 3.084 60 W HN -0.031 nan 8.180 nan 0.000 0.663 61 R N 0.554 121.289 120.500 0.391 0.000 3.804 61 R HA -0.240 4.100 4.340 -0.000 0.000 0.459 61 R C 0.997 177.359 176.300 0.102 0.000 1.009 61 R CA 1.318 57.513 56.100 0.158 0.000 1.210 61 R CB -2.050 28.338 30.300 0.147 0.000 1.860 61 R HN 0.699 nan 8.270 nan 0.000 0.526 62 Q N 0.816 120.701 119.800 0.141 0.000 2.771 62 Q HA -0.274 4.066 4.340 -0.000 0.000 0.463 62 Q C -0.470 175.540 176.000 0.017 0.000 0.491 62 Q CA 2.832 58.596 55.803 -0.065 0.000 1.027 62 Q CB -0.237 28.006 28.738 -0.825 0.000 1.503 62 Q HN 0.335 nan 8.270 nan 0.000 1.102 63 K N 0.279 120.628 120.400 -0.084 0.000 2.298 63 K HA 0.296 4.616 4.320 -0.000 0.000 0.280 63 K C 0.698 177.294 176.600 -0.006 0.000 1.032 63 K CA 0.735 57.003 56.287 -0.031 0.000 0.958 63 K CB 1.051 33.515 32.500 -0.061 0.000 0.978 63 K HN 0.792 nan 8.250 nan 0.000 0.472 64 G N 1.730 110.540 108.800 0.015 0.000 2.493 64 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.206 64 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.206 64 G C 0.355 175.277 174.900 0.037 0.000 1.109 64 G CA 0.134 45.246 45.100 0.019 0.000 0.689 64 G HN 0.636 nan 8.290 nan 0.000 0.516 65 T N 1.337 115.926 114.554 0.059 0.000 2.869 65 T HA 0.517 4.867 4.350 -0.000 0.000 0.295 65 T C 1.862 176.605 174.700 0.072 0.000 0.987 65 T CA 0.823 62.966 62.100 0.071 0.000 1.109 65 T CB 0.970 69.899 68.868 0.102 0.000 0.932 65 T HN 1.167 nan 8.240 nan 0.000 0.518 66 G N 4.601 113.435 108.800 0.056 0.000 2.469 66 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 66 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 66 G C 0.799 175.736 174.900 0.061 0.000 1.150 66 G CA 1.035 46.165 45.100 0.050 0.000 0.763 66 G HN 0.944 nan 8.290 nan 0.000 0.561 67 R N 0.477 121.021 120.500 0.073 0.000 2.861 67 R HA 0.494 4.834 4.340 -0.000 0.000 0.268 67 R C 0.392 176.762 176.300 0.117 0.000 1.027 67 R CA 0.249 56.398 56.100 0.082 0.000 1.163 67 R CB 0.362 30.715 30.300 0.090 0.000 1.060 67 R HN 0.156 nan 8.270 nan 0.000 0.483 68 A N 2.000 124.891 122.820 0.118 0.000 2.280 68 A HA 0.298 4.618 4.320 -0.000 0.000 0.268 68 A C 0.562 178.267 177.584 0.201 0.000 1.111 68 A CA -0.559 51.564 52.037 0.144 0.000 0.814 68 A CB 0.211 19.281 19.000 0.116 0.000 1.093 68 A HN 0.869 nan 8.150 nan 0.000 0.498 69 R N 0.442 121.072 120.500 0.216 0.000 2.703 69 R HA -0.243 4.097 4.340 -0.000 0.000 0.181 69 R C 0.831 177.117 176.300 -0.025 0.000 0.822 69 R CA 1.942 58.195 56.100 0.255 0.000 0.568 69 R CB -1.904 28.496 30.300 0.167 0.000 0.718 69 R HN 1.952 nan 8.270 nan 0.000 0.362 70 S N -1.904 113.665 115.700 -0.219 0.000 2.881 70 S HA -0.005 4.465 4.470 -0.000 0.000 0.852 70 S C 0.297 174.187 174.600 -1.184 0.000 0.877 70 S CA 1.086 58.940 58.200 -0.578 0.000 1.464 70 S CB -0.973 62.095 63.200 -0.219 0.000 1.049 70 S HN 0.983 nan 8.310 nan 0.000 0.322 71 G N 2.025 110.235 108.800 -0.984 0.000 3.738 71 G HA2 0.517 4.477 3.960 -0.000 0.000 0.241 71 G HA3 0.517 4.477 3.960 -0.000 0.000 0.241 71 G C -0.080 174.437 174.900 -0.638 0.000 1.068 71 G CA 0.802 45.371 45.100 -0.884 0.000 0.899 71 G HN 1.675 nan 8.290 nan 0.000 0.519 72 S N -0.402 114.855 115.700 -0.737 0.000 2.582 72 S HA 0.225 4.695 4.470 -0.000 0.000 0.287 72 S C 0.306 174.454 174.600 -0.754 0.000 1.146 72 S CA -0.607 57.251 58.200 -0.570 0.000 0.941 72 S CB 0.946 63.917 63.200 -0.381 0.000 1.115 72 S HN 0.239 nan 8.310 nan 0.000 0.458 73 I N 4.113 124.373 120.570 -0.516 0.000 3.010 73 I HA -0.001 4.169 4.170 -0.000 0.000 0.271 73 I C 1.320 177.306 176.117 -0.218 0.000 1.293 73 I CA 1.153 62.222 61.300 -0.385 0.000 1.452 73 I CB -0.054 37.887 38.000 -0.098 0.000 1.082 73 I HN 0.609 nan 8.210 nan 0.000 0.484 74 K N 0.283 120.537 120.400 -0.244 0.000 2.374 74 K HA 0.089 4.409 4.320 -0.000 0.000 0.196 74 K C 0.836 177.357 176.600 -0.130 0.000 1.023 74 K CA -0.098 56.112 56.287 -0.129 0.000 1.103 74 K CB 0.274 32.704 32.500 -0.116 0.000 0.848 74 K HN 0.153 nan 8.250 nan 0.000 0.528 75 S N 2.308 117.854 115.700 -0.257 0.000 2.784 75 S HA -0.024 4.446 4.470 -0.000 0.000 0.322 75 S C -1.749 172.860 174.600 0.015 0.000 1.234 75 S CA -1.046 57.044 58.200 -0.183 0.000 1.064 75 S CB 0.498 63.484 63.200 -0.355 0.000 0.787 75 S HN -0.007 nan 8.310 nan 0.000 0.506 76 P HA -0.159 nan 4.420 nan 0.000 0.217 76 P C 1.031 178.364 177.300 0.056 0.000 1.148 76 P CA 1.405 64.499 63.100 -0.010 0.000 0.834 76 P CB 0.028 31.682 31.700 -0.076 0.000 0.783 77 I N -3.500 117.143 120.570 0.121 0.000 2.277 77 I HA -0.115 4.055 4.170 -0.000 0.000 0.243 77 I C 1.523 177.766 176.117 0.210 0.000 1.094 77 I CA 0.302 61.696 61.300 0.157 0.000 1.393 77 I CB -0.721 37.404 38.000 0.209 0.000 1.078 77 I HN -0.023 nan 8.210 nan 0.000 0.417 78 W N 3.799 125.064 121.300 -0.058 0.000 2.484 78 W HA -0.132 4.528 4.660 -0.000 0.000 0.337 78 W C 1.870 178.362 176.519 -0.044 0.000 1.214 78 W CA 0.050 57.362 57.345 -0.055 0.000 1.296 78 W CB 0.305 29.725 29.460 -0.067 0.000 1.174 78 W HN 0.265 nan 8.180 nan 0.000 0.564 79 R N 2.360 122.839 120.500 -0.036 0.000 2.474 79 R HA -0.260 4.080 4.340 -0.000 0.000 0.204 79 R C 1.075 177.394 176.300 0.031 0.000 1.005 79 R CA 2.329 58.409 56.100 -0.033 0.000 0.764 79 R CB -1.099 29.149 30.300 -0.086 0.000 0.800 79 R HN 0.540 nan 8.270 nan 0.000 0.419 80 S N -0.620 115.106 115.700 0.044 0.000 2.585 80 S HA 0.436 4.906 4.470 -0.000 0.000 0.273 80 S C 0.197 174.836 174.600 0.066 0.000 1.339 80 S CA -0.004 58.224 58.200 0.046 0.000 1.028 80 S CB 1.337 64.559 63.200 0.037 0.000 0.906 80 S HN 0.935 nan 8.310 nan 0.000 0.528 81 G N 0.805 109.628 108.800 0.039 0.000 2.978 81 G HA2 0.402 4.362 3.960 -0.000 0.000 0.686 81 G HA3 0.402 4.362 3.960 -0.000 0.000 0.686 81 G C 0.301 175.218 174.900 0.029 0.000 1.288 81 G CA -0.271 44.846 45.100 0.028 0.000 1.026 81 G HN 2.120 nan 8.290 nan 0.000 0.587 82 G N -0.707 108.095 108.800 0.004 0.000 1.960 82 G HA2 0.520 4.480 3.960 -0.000 0.000 0.066 82 G HA3 0.520 4.480 3.960 -0.000 0.000 0.066 82 G C 0.376 175.257 174.900 -0.032 0.000 0.709 82 G CA 1.192 46.285 45.100 -0.011 0.000 1.109 82 G HN 2.455 nan 8.290 nan 0.000 0.343 83 V N 1.730 121.628 119.914 -0.026 0.000 4.923 83 V HA -0.243 3.877 4.120 -0.000 0.000 0.378 83 V C 1.800 177.841 176.094 -0.088 0.000 0.678 83 V CA 1.669 63.952 62.300 -0.027 0.000 1.503 83 V CB -2.411 29.410 31.823 -0.004 0.000 1.812 83 V HN 1.251 nan 8.190 nan 0.000 0.469 84 T N 2.840 117.300 114.554 -0.158 0.000 2.536 84 T HA -0.201 4.149 4.350 -0.000 0.000 0.263 84 T C 0.500 174.881 174.700 -0.532 0.000 1.115 84 T CA 2.629 64.476 62.100 -0.422 0.000 1.180 84 T CB -0.195 68.324 68.868 -0.582 0.000 0.864 84 T HN 0.554 nan 8.240 nan 0.000 0.419 85 F N 1.623 121.576 119.950 0.005 0.000 2.387 85 F HA 0.607 5.134 4.527 -0.000 0.000 0.332 85 F C 0.568 176.370 175.800 0.003 0.000 1.174 85 F CA -1.462 56.539 58.000 0.002 0.000 1.257 85 F CB -0.335 38.666 39.000 0.002 0.000 1.569 85 F HN 0.120 nan 8.300 nan 0.000 0.554 86 A N 2.021 124.897 122.820 0.094 0.000 2.509 86 A HA 0.358 4.678 4.320 -0.000 0.000 0.282 86 A C 1.011 178.642 177.584 0.078 0.000 1.159 86 A CA 0.162 52.239 52.037 0.066 0.000 0.863 86 A CB -0.926 18.091 19.000 0.029 0.000 1.029 86 A HN 0.756 nan 8.150 nan 0.000 0.542 87 A N 4.478 127.346 122.820 0.080 0.000 2.561 87 A HA 0.431 4.751 4.320 -0.000 0.000 0.234 87 A C 0.748 178.357 177.584 0.041 0.000 1.055 87 A CA 0.304 52.378 52.037 0.061 0.000 0.756 87 A CB 0.126 19.160 19.000 0.057 0.000 0.986 87 A HN 0.825 nan 8.150 nan 0.000 0.505 88 R N 1.165 121.682 120.500 0.028 0.000 2.888 88 R HA 0.511 4.851 4.340 -0.000 0.000 0.266 88 R C -3.065 173.240 176.300 0.009 0.000 1.020 88 R CA -2.495 53.615 56.100 0.018 0.000 0.963 88 R CB -0.211 30.096 30.300 0.013 0.000 1.197 88 R HN 0.389 nan 8.270 nan 0.000 0.481 89 P HA -0.047 nan 4.420 nan 0.000 0.261 89 P C -0.396 176.892 177.300 -0.019 0.000 1.173 89 P CA 0.694 63.799 63.100 0.008 0.000 0.760 89 P CB 0.513 32.217 31.700 0.007 0.000 0.783 90 Q N 1.838 121.620 119.800 -0.031 0.000 3.106 90 Q HA 0.579 4.919 4.340 -0.000 0.000 0.247 90 Q C -0.767 175.165 176.000 -0.114 0.000 1.033 90 Q CA -0.620 55.103 55.803 -0.132 0.000 0.888 90 Q CB 1.008 29.551 28.738 -0.325 0.000 1.586 90 Q HN 0.276 nan 8.270 nan 0.000 0.482 91 D N -0.670 119.595 120.400 -0.225 0.000 2.634 91 D HA 0.187 4.827 4.640 -0.000 0.000 0.236 91 D C -1.177 175.048 176.300 -0.126 0.000 1.323 91 D CA -0.126 53.821 54.000 -0.089 0.000 0.884 91 D CB -0.054 40.711 40.800 -0.058 0.000 1.496 91 D HN 0.478 nan 8.370 nan 0.000 0.525 92 H N 0.214 119.265 119.070 -0.031 0.000 2.696 92 H HA 0.255 4.811 4.556 -0.000 0.000 0.288 92 H C 0.223 175.527 175.328 -0.041 0.000 1.096 92 H CA 0.131 56.159 56.048 -0.032 0.000 1.202 92 H CB -0.158 29.586 29.762 -0.029 0.000 1.279 92 H HN 0.043 nan 8.280 nan 0.000 0.630 93 S N 1.280 117.002 115.700 0.037 0.000 2.481 93 S HA 0.118 4.588 4.470 -0.000 0.000 0.276 93 S C 0.562 175.153 174.600 -0.015 0.000 1.247 93 S CA -0.523 57.675 58.200 -0.003 0.000 1.053 93 S CB 0.801 63.986 63.200 -0.025 0.000 0.925 93 S HN 0.497 nan 8.310 nan 0.000 0.491 94 Q N 1.865 121.653 119.800 -0.020 0.000 2.298 94 Q HA 0.397 4.737 4.340 -0.000 0.000 0.181 94 Q C 1.200 177.181 176.000 -0.032 0.000 1.004 94 Q CA -0.819 54.972 55.803 -0.020 0.000 1.050 94 Q CB 0.680 29.410 28.738 -0.014 0.000 1.254 94 Q HN 0.534 nan 8.270 nan 0.000 0.531 95 K N -0.549 119.835 120.400 -0.027 0.000 2.324 95 K HA 0.129 4.449 4.320 -0.000 0.000 0.222 95 K C -0.445 176.135 176.600 -0.033 0.000 1.107 95 K CA 0.499 56.767 56.287 -0.032 0.000 0.873 95 K CB 0.614 33.101 32.500 -0.022 0.000 1.270 95 K HN 0.353 nan 8.250 nan 0.000 0.456 96 V N 3.955 123.861 119.914 -0.013 0.000 5.406 96 V HA -0.227 3.893 4.120 -0.000 0.000 0.323 96 V C -0.649 175.450 176.094 0.009 0.000 0.668 96 V CA 0.515 62.819 62.300 0.006 0.000 1.227 96 V CB -2.073 29.758 31.823 0.013 0.000 1.455 96 V HN 0.719 nan 8.190 nan 0.000 0.456 97 N N 3.822 122.531 118.700 0.016 0.000 2.226 97 N HA -0.108 4.632 4.740 -0.000 0.000 0.232 97 N C 1.225 176.766 175.510 0.053 0.000 1.255 97 N CA 0.691 53.753 53.050 0.020 0.000 0.855 97 N CB 0.731 39.229 38.487 0.018 0.000 1.095 97 N HN 0.794 nan 8.380 nan 0.000 0.444 98 K N 1.237 121.667 120.400 0.049 0.000 2.032 98 K HA -0.252 4.068 4.320 -0.000 0.000 0.218 98 K C 1.359 178.030 176.600 0.118 0.000 1.054 98 K CA 1.921 58.261 56.287 0.088 0.000 0.941 98 K CB -0.072 32.461 32.500 0.055 0.000 0.720 98 K HN 0.564 nan 8.250 nan 0.000 0.449 99 K N -0.049 120.390 120.400 0.065 0.000 2.148 99 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 99 K C 2.131 178.757 176.600 0.043 0.000 1.050 99 K CA 1.448 57.760 56.287 0.041 0.000 0.942 99 K CB -0.109 32.402 32.500 0.018 0.000 0.724 99 K HN 0.286 nan 8.250 nan 0.000 0.446 100 M N -0.088 119.548 119.600 0.060 0.000 2.630 100 M HA -0.109 4.371 4.480 -0.000 0.000 0.254 100 M C 1.612 177.977 176.300 0.108 0.000 1.092 100 M CA 0.974 56.308 55.300 0.056 0.000 1.087 100 M CB -0.018 32.610 32.600 0.047 0.000 1.453 100 M HN 0.162 nan 8.290 nan 0.000 0.509 101 Y N 0.928 121.219 120.300 -0.015 0.000 2.266 101 Y HA 0.015 4.564 4.550 -0.000 0.000 0.294 101 Y C 2.268 178.154 175.900 -0.024 0.000 1.127 101 Y CA 1.151 59.245 58.100 -0.011 0.000 1.140 101 Y CB -0.115 38.345 38.460 -0.000 0.000 1.071 101 Y HN -0.008 nan 8.280 nan 0.000 0.525 102 R N 0.379 120.784 120.500 -0.157 0.000 2.094 102 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 102 R C 2.550 178.724 176.300 -0.210 0.000 1.137 102 R CA 1.357 57.302 56.100 -0.258 0.000 0.943 102 R CB -1.900 28.328 30.300 -0.119 0.000 0.850 102 R HN 0.523 nan 8.270 nan 0.000 0.433 103 G N 0.973 109.705 108.800 -0.115 0.000 2.475 103 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 103 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 103 G C 1.622 176.458 174.900 -0.107 0.000 1.125 103 G CA 1.267 46.310 45.100 -0.094 0.000 0.755 103 G HN 0.480 nan 8.290 nan 0.000 0.565 104 A N 0.632 123.382 122.820 -0.117 0.000 1.832 104 A HA 0.217 4.537 4.320 -0.000 0.000 0.214 104 A C 1.928 179.428 177.584 -0.140 0.000 1.200 104 A CA 0.675 52.652 52.037 -0.101 0.000 0.610 104 A CB -0.454 18.521 19.000 -0.042 0.000 0.842 104 A HN 0.298 nan 8.150 nan 0.000 0.444 105 L N -0.494 120.570 121.223 -0.265 0.000 2.933 105 L HA 0.021 4.361 4.340 -0.000 0.000 0.258 105 L C 1.252 177.982 176.870 -0.232 0.000 1.253 105 L CA 0.442 55.125 54.840 -0.262 0.000 1.096 105 L CB -0.336 41.481 42.059 -0.402 0.000 1.432 105 L HN 0.455 nan 8.230 nan 0.000 0.418 106 K N -1.997 118.300 120.400 -0.172 0.000 2.826 106 K HA 0.019 4.339 4.320 -0.000 0.000 0.195 106 K C 1.919 178.474 176.600 -0.075 0.000 1.516 106 K CA 0.533 56.712 56.287 -0.180 0.000 1.213 106 K CB 0.244 32.636 32.500 -0.180 0.000 1.762 106 K HN 0.067 nan 8.250 nan 0.000 0.583 107 S N 1.348 117.038 115.700 -0.017 0.000 2.428 107 S HA 0.019 4.489 4.470 -0.000 0.000 0.230 107 S C 1.742 176.511 174.600 0.282 0.000 1.014 107 S CA 0.636 58.900 58.200 0.107 0.000 0.957 107 S CB 0.119 63.331 63.200 0.019 0.000 0.784 107 S HN 0.313 nan 8.310 nan 0.000 0.499 108 I N 0.089 120.762 120.570 0.172 0.000 3.728 108 I HA 0.196 4.366 4.170 -0.000 0.000 0.307 108 I C 1.542 177.707 176.117 0.080 0.000 1.276 108 I CA 0.212 61.648 61.300 0.226 0.000 1.285 108 I CB 0.174 38.256 38.000 0.136 0.000 1.038 108 I HN 0.337 nan 8.210 nan 0.000 0.445 109 L N -0.846 120.389 121.223 0.020 0.000 2.265 109 L HA 0.096 4.436 4.340 -0.000 0.000 0.195 109 L C 2.399 179.294 176.870 0.042 0.000 1.083 109 L CA 1.636 56.472 54.840 -0.007 0.000 0.798 109 L CB -0.482 41.510 42.059 -0.112 0.000 0.989 109 L HN 0.097 nan 8.230 nan 0.000 0.472 110 S N -0.546 115.165 115.700 0.020 0.000 2.387 110 S HA -0.229 4.241 4.470 -0.000 0.000 0.230 110 S C 2.010 176.643 174.600 0.056 0.000 1.035 110 S CA 1.448 59.693 58.200 0.075 0.000 1.014 110 S CB -0.428 62.797 63.200 0.042 0.000 0.836 110 S HN 0.499 nan 8.310 nan 0.000 0.466 111 E N 1.328 121.543 120.200 0.025 0.000 2.070 111 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 111 E C 2.056 178.613 176.600 -0.072 0.000 1.004 111 E CA 1.442 57.793 56.400 -0.081 0.000 0.805 111 E CB -0.624 28.924 29.700 -0.253 0.000 0.744 111 E HN 0.611 nan 8.360 nan 0.000 0.451 112 L N 0.148 121.352 121.223 -0.031 0.000 2.042 112 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 112 L C 2.341 179.213 176.870 0.003 0.000 1.076 112 L CA 1.005 55.834 54.840 -0.017 0.000 0.749 112 L CB -0.645 41.418 42.059 0.006 0.000 0.893 112 L HN -0.012 nan 8.230 nan 0.000 0.432 113 V N -0.332 119.609 119.914 0.045 0.000 3.488 113 V HA -0.129 3.991 4.120 -0.000 0.000 0.273 113 V C 1.644 177.750 176.094 0.020 0.000 1.209 113 V CA 1.122 63.452 62.300 0.049 0.000 1.179 113 V CB -1.109 30.791 31.823 0.129 0.000 0.842 113 V HN 0.464 nan 8.190 nan 0.000 0.515 114 R N -0.578 119.920 120.500 -0.003 0.000 2.572 114 R HA 0.311 4.651 4.340 -0.000 0.000 0.370 114 R C 0.682 176.959 176.300 -0.037 0.000 1.005 114 R CA -0.029 56.060 56.100 -0.018 0.000 1.146 114 R CB 0.591 30.877 30.300 -0.023 0.000 1.390 114 R HN 0.421 nan 8.270 nan 0.000 0.553 115 Q N 0.795 120.572 119.800 -0.038 0.000 2.038 115 Q HA 0.018 4.358 4.340 -0.000 0.000 0.240 115 Q C -0.936 175.048 176.000 -0.027 0.000 0.831 115 Q CA 0.074 55.852 55.803 -0.042 0.000 1.068 115 Q CB 0.898 29.597 28.738 -0.066 0.000 1.241 115 Q HN 0.345 nan 8.270 nan 0.000 0.435 116 D N -0.925 119.463 120.400 -0.019 0.000 2.997 116 D HA -0.285 4.355 4.640 -0.000 0.000 0.226 116 D C 0.372 176.666 176.300 -0.011 0.000 1.189 116 D CA 1.450 55.442 54.000 -0.014 0.000 0.834 116 D CB -0.766 40.028 40.800 -0.011 0.000 1.105 116 D HN 0.349 nan 8.370 nan 0.000 0.415 117 R N -0.599 119.893 120.500 -0.013 0.000 2.310 117 R HA 0.307 4.647 4.340 -0.000 0.000 0.202 117 R C 0.493 176.788 176.300 -0.009 0.000 0.933 117 R CA 0.075 56.171 56.100 -0.007 0.000 1.054 117 R CB 0.452 30.745 30.300 -0.011 0.000 0.985 117 R HN 0.394 nan 8.270 nan 0.000 0.489 118 L N 1.906 123.123 121.223 -0.010 0.000 2.343 118 L HA 0.428 4.768 4.340 -0.000 0.000 0.278 118 L C -1.359 175.496 176.870 -0.025 0.000 0.996 118 L CA -0.692 54.139 54.840 -0.015 0.000 0.831 118 L CB 1.446 43.508 42.059 0.004 0.000 1.232 118 L HN -0.025 nan 8.230 nan 0.000 0.413 119 I N 6.349 126.903 120.570 -0.026 0.000 2.466 119 I HA 0.232 4.402 4.170 -0.000 0.000 0.279 119 I C 0.000 176.105 176.117 -0.020 0.000 1.033 119 I CA -0.522 60.766 61.300 -0.020 0.000 1.123 119 I CB 1.512 39.513 38.000 0.001 0.000 1.237 119 I HN 0.201 nan 8.210 nan 0.000 0.460 120 V N 8.170 128.062 119.914 -0.037 0.000 2.686 120 V HA 0.721 4.841 4.120 -0.000 0.000 0.295 120 V C -0.180 175.912 176.094 -0.003 0.000 1.057 120 V CA -0.083 62.197 62.300 -0.034 0.000 1.012 120 V CB 1.925 33.704 31.823 -0.074 0.000 1.006 120 V HN 0.552 nan 8.190 nan 0.000 0.477 121 V N 3.067 122.996 119.914 0.025 0.000 2.971 121 V HA 0.703 4.823 4.120 -0.000 0.000 0.309 121 V C -0.852 175.268 176.094 0.043 0.000 1.130 121 V CA -0.992 61.334 62.300 0.045 0.000 0.964 121 V CB 1.926 33.808 31.823 0.098 0.000 1.029 121 V HN 0.935 nan 8.190 nan 0.000 0.427 122 E N 2.750 122.964 120.200 0.024 0.000 1.881 122 E HA 0.461 4.811 4.350 -0.000 0.000 0.264 122 E C -0.279 176.340 176.600 0.031 0.000 1.243 122 E CA 0.009 56.420 56.400 0.018 0.000 0.965 122 E CB -0.259 29.443 29.700 0.003 0.000 1.055 122 E HN 0.767 nan 8.360 nan 0.000 0.412 123 K N 1.175 121.608 120.400 0.055 0.000 6.750 123 K HA -0.144 4.176 4.320 -0.000 0.000 0.600 123 K C -1.431 175.251 176.600 0.136 0.000 2.563 123 K CA 0.074 56.407 56.287 0.077 0.000 2.004 123 K CB -0.193 32.328 32.500 0.035 0.000 2.501 123 K HN 0.520 nan 8.250 nan 0.000 0.183 124 F N 2.237 122.183 119.950 -0.008 0.000 2.588 124 F HA 0.627 5.154 4.527 -0.000 0.000 0.314 124 F C -0.697 175.104 175.800 0.002 0.000 1.134 124 F CA 0.161 58.158 58.000 -0.004 0.000 0.961 124 F CB 2.103 41.099 39.000 -0.008 0.000 1.239 124 F HN 0.419 nan 8.300 nan 0.000 0.448 125 S N 3.563 119.278 115.700 0.024 0.000 2.636 125 S HA 0.803 5.273 4.470 -0.000 0.000 0.268 125 S C -2.384 172.204 174.600 -0.020 0.000 1.159 125 S CA -0.492 57.775 58.200 0.111 0.000 0.815 125 S CB 1.340 64.577 63.200 0.061 0.000 1.130 125 S HN 0.924 nan 8.310 nan 0.000 0.471 126 V N 2.213 122.156 119.914 0.048 0.000 2.823 126 V HA 0.562 4.682 4.120 -0.000 0.000 0.312 126 V C 0.637 176.741 176.094 0.016 0.000 1.072 126 V CA -0.437 61.875 62.300 0.021 0.000 0.937 126 V CB 1.855 33.722 31.823 0.073 0.000 1.013 126 V HN 1.033 nan 8.190 nan 0.000 0.430 127 E N 3.369 123.569 120.200 -0.000 0.000 1.992 127 E HA 0.004 4.354 4.350 -0.000 0.000 0.202 127 E C 0.562 177.170 176.600 0.014 0.000 1.007 127 E CA 1.671 58.072 56.400 0.002 0.000 0.857 127 E CB -0.202 29.495 29.700 -0.005 0.000 0.796 127 E HN 0.850 nan 8.360 nan 0.000 0.486 128 A N 0.643 123.472 122.820 0.015 0.000 2.386 128 A HA 0.502 4.822 4.320 -0.000 0.000 0.308 128 A C -2.508 175.089 177.584 0.023 0.000 1.128 128 A CA -1.623 50.425 52.037 0.018 0.000 0.789 128 A CB 0.992 19.999 19.000 0.012 0.000 1.325 128 A HN -0.099 nan 8.150 nan 0.000 0.437 129 P HA 0.108 nan 4.420 nan 0.000 0.254 129 P C -1.038 176.269 177.300 0.013 0.000 1.467 129 P CA 0.821 63.932 63.100 0.018 0.000 1.281 129 P CB -0.183 31.522 31.700 0.008 0.000 1.754 130 K N 1.272 121.685 120.400 0.020 0.000 2.687 130 K HA 0.135 4.455 4.320 -0.000 0.000 0.249 130 K C 1.170 177.786 176.600 0.027 0.000 0.994 130 K CA -0.192 56.105 56.287 0.018 0.000 0.913 130 K CB 1.299 33.808 32.500 0.015 0.000 1.202 130 K HN 0.177 nan 8.250 nan 0.000 0.460 131 T N -1.009 113.560 114.554 0.026 0.000 2.822 131 T HA -0.225 4.125 4.350 -0.000 0.000 0.270 131 T C 1.622 176.345 174.700 0.039 0.000 1.064 131 T CA 1.402 63.525 62.100 0.038 0.000 1.131 131 T CB 0.161 69.049 68.868 0.033 0.000 0.858 131 T HN 0.561 nan 8.240 nan 0.000 0.483 132 K N 0.717 121.134 120.400 0.028 0.000 2.057 132 K HA 0.042 4.362 4.320 -0.000 0.000 0.206 132 K C 2.329 178.944 176.600 0.025 0.000 1.050 132 K CA 0.951 57.253 56.287 0.025 0.000 0.935 132 K CB -0.340 32.171 32.500 0.017 0.000 0.715 132 K HN 0.411 nan 8.250 nan 0.000 0.439 133 L N 0.780 122.017 121.223 0.024 0.000 1.961 133 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 133 L C 2.556 179.443 176.870 0.028 0.000 1.072 133 L CA 0.956 55.807 54.840 0.019 0.000 0.749 133 L CB -0.754 41.315 42.059 0.016 0.000 0.889 133 L HN 0.285 nan 8.230 nan 0.000 0.432 134 L N 0.616 121.870 121.223 0.052 0.000 2.081 134 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 134 L C 2.590 179.508 176.870 0.081 0.000 1.080 134 L CA 2.026 56.919 54.840 0.087 0.000 0.754 134 L CB -0.782 41.351 42.059 0.123 0.000 0.893 134 L HN 0.188 nan 8.230 nan 0.000 0.433 135 A N -1.122 121.735 122.820 0.062 0.000 1.940 135 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 135 A C 2.245 179.854 177.584 0.043 0.000 1.176 135 A CA 1.843 53.913 52.037 0.055 0.000 0.631 135 A CB -0.641 18.385 19.000 0.043 0.000 0.814 135 A HN 0.612 nan 8.150 nan 0.000 0.446 136 Q N 0.001 119.819 119.800 0.029 0.000 1.965 136 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 136 Q C 2.059 178.065 176.000 0.009 0.000 0.981 136 Q CA 2.260 58.071 55.803 0.014 0.000 0.834 136 Q CB -0.381 28.358 28.738 0.002 0.000 0.900 136 Q HN 0.470 nan 8.270 nan 0.000 0.426 137 K N 0.060 120.457 120.400 -0.004 0.000 2.052 137 K HA -0.185 4.135 4.320 -0.000 0.000 0.215 137 K C 1.984 178.598 176.600 0.023 0.000 1.053 137 K CA 1.993 58.261 56.287 -0.032 0.000 0.934 137 K CB -0.812 31.631 32.500 -0.095 0.000 0.717 137 K HN 0.324 nan 8.250 nan 0.000 0.450 138 L N 0.684 121.954 121.223 0.077 0.000 1.971 138 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 138 L C 2.671 179.577 176.870 0.060 0.000 1.072 138 L CA 2.187 57.086 54.840 0.098 0.000 0.758 138 L CB -0.791 41.331 42.059 0.105 0.000 0.889 138 L HN 0.349 nan 8.230 nan 0.000 0.433 139 K N 0.382 120.808 120.400 0.044 0.000 2.000 139 K HA -0.283 4.037 4.320 -0.000 0.000 0.218 139 K C 1.730 178.343 176.600 0.022 0.000 1.053 139 K CA 2.515 58.820 56.287 0.030 0.000 0.946 139 K CB -0.279 32.234 32.500 0.023 0.000 0.723 139 K HN 0.249 nan 8.250 nan 0.000 0.446 140 D N 0.567 120.975 120.400 0.013 0.000 2.116 140 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 140 D C 1.892 178.198 176.300 0.010 0.000 0.998 140 D CA 1.723 55.726 54.000 0.004 0.000 0.836 140 D CB -0.244 40.550 40.800 -0.010 0.000 0.951 140 D HN 0.403 nan 8.370 nan 0.000 0.449 141 M N 0.000 119.611 119.600 0.019 0.000 2.686 141 M HA 0.167 4.647 4.480 -0.000 0.000 0.246 141 M C 0.440 176.763 176.300 0.038 0.000 1.096 141 M CA 0.329 55.648 55.300 0.032 0.000 1.076 141 M CB -0.056 32.579 32.600 0.059 0.000 1.504 141 M HN -0.030 nan 8.290 nan 0.000 0.524 142 A N 1.757 124.598 122.820 0.034 0.000 2.251 142 A HA -0.149 4.171 4.320 -0.000 0.000 0.283 142 A C -0.477 177.132 177.584 0.041 0.000 1.415 142 A CA 0.614 52.670 52.037 0.032 0.000 0.742 142 A CB -2.034 16.979 19.000 0.023 0.000 1.151 142 A HN 0.577 nan 8.150 nan 0.000 0.354 143 L N 0.176 121.431 121.223 0.053 0.000 2.445 143 L HA 0.768 5.108 4.340 -0.000 0.000 0.262 143 L C -0.048 176.861 176.870 0.064 0.000 0.974 143 L CA -0.572 54.305 54.840 0.061 0.000 0.822 143 L CB 2.358 44.465 42.059 0.079 0.000 1.339 143 L HN 0.758 nan 8.230 nan 0.000 0.409 144 E N 0.869 121.105 120.200 0.060 0.000 2.331 144 E HA 0.367 4.717 4.350 -0.000 0.000 0.275 144 E C -1.333 175.311 176.600 0.072 0.000 0.895 144 E CA -0.860 55.575 56.400 0.059 0.000 0.753 144 E CB 2.263 31.986 29.700 0.038 0.000 1.216 144 E HN 0.476 nan 8.360 nan 0.000 0.434 145 D N 0.713 121.165 120.400 0.086 0.000 2.760 145 D HA -0.118 4.522 4.640 -0.000 0.000 0.244 145 D C -1.047 175.480 176.300 0.377 0.000 1.123 145 D CA 0.579 54.667 54.000 0.146 0.000 0.719 145 D CB -0.738 40.057 40.800 -0.009 0.000 1.045 145 D HN 0.345 nan 8.370 nan 0.000 0.426 146 V N 1.113 121.204 119.914 0.295 0.000 2.850 146 V HA 0.331 4.451 4.120 -0.000 0.000 0.315 146 V C 1.404 177.399 176.094 -0.165 0.000 1.064 146 V CA -1.012 61.343 62.300 0.091 0.000 0.979 146 V CB 2.095 33.926 31.823 0.015 0.000 1.039 146 V HN 0.173 nan 8.190 nan 0.000 0.452 147 L N 2.692 123.691 121.223 -0.374 0.000 2.477 147 L HA 0.228 4.568 4.340 -0.000 0.000 0.220 147 L C 1.405 178.050 176.870 -0.374 0.000 1.106 147 L CA 0.810 55.299 54.840 -0.584 0.000 0.851 147 L CB -0.164 41.577 42.059 -0.531 0.000 0.994 147 L HN 0.733 nan 8.230 nan 0.000 0.462 148 I N 0.908 121.278 120.570 -0.334 0.000 5.273 148 I HA -0.301 3.869 4.170 -0.000 0.000 0.127 148 I C 0.967 176.863 176.117 -0.369 0.000 1.438 148 I CA 0.689 61.720 61.300 -0.449 0.000 2.623 148 I CB -2.397 35.317 38.000 -0.476 0.000 2.553 148 I HN 0.290 nan 8.210 nan 0.000 0.319 149 I N 1.460 121.862 120.570 -0.280 0.000 2.818 149 I HA -0.052 4.118 4.170 -0.000 0.000 0.285 149 I C 1.311 177.322 176.117 -0.176 0.000 1.160 149 I CA 0.666 61.842 61.300 -0.207 0.000 1.370 149 I CB 0.567 38.468 38.000 -0.165 0.000 1.440 149 I HN 0.361 nan 8.210 nan 0.000 0.555 150 T N 4.187 118.646 114.554 -0.159 0.000 3.051 150 T HA 0.375 4.725 4.350 -0.000 0.000 0.356 150 T C 1.036 175.697 174.700 -0.064 0.000 1.204 150 T CA 0.298 62.336 62.100 -0.102 0.000 0.990 150 T CB 0.971 69.797 68.868 -0.070 0.000 1.628 150 T HN 0.762 nan 8.240 nan 0.000 0.550 151 G N -1.006 107.773 108.800 -0.035 0.000 3.104 151 G HA2 0.266 4.226 3.960 -0.000 0.000 0.237 151 G HA3 0.266 4.226 3.960 -0.000 0.000 0.237 151 G C 0.893 175.781 174.900 -0.021 0.000 1.035 151 G CA 0.136 45.221 45.100 -0.024 0.000 0.844 151 G HN 0.566 nan 8.290 nan 0.000 0.531 152 E N -0.816 119.371 120.200 -0.022 0.000 2.646 152 E HA 0.269 4.619 4.350 -0.000 0.000 0.207 152 E C 0.399 176.982 176.600 -0.029 0.000 0.922 152 E CA -0.434 55.955 56.400 -0.019 0.000 1.482 152 E CB 0.569 30.267 29.700 -0.003 0.000 1.509 152 E HN 0.294 nan 8.360 nan 0.000 0.831 153 L N 1.206 122.407 121.223 -0.036 0.000 0.585 153 L HA -0.216 4.124 4.340 -0.000 0.000 0.356 153 L C -2.003 174.865 176.870 -0.003 0.000 0.973 153 L CA 1.242 56.051 54.840 -0.051 0.000 1.223 153 L CB -0.029 41.958 42.059 -0.120 0.000 0.012 153 L HN 0.322 nan 8.230 nan 0.000 0.091 154 D N -0.074 120.343 120.400 0.030 0.000 2.746 154 D HA 0.206 4.846 4.640 -0.000 0.000 0.211 154 D C -0.314 176.096 176.300 0.183 0.000 1.242 154 D CA -0.368 53.683 54.000 0.086 0.000 0.790 154 D CB 0.903 41.750 40.800 0.079 0.000 1.744 154 D HN 0.551 nan 8.370 nan 0.000 0.520 155 E N 0.848 121.174 120.200 0.210 0.000 2.501 155 E HA -0.162 4.188 4.350 -0.000 0.000 0.203 155 E C 0.569 177.268 176.600 0.166 0.000 1.072 155 E CA 0.526 57.094 56.400 0.279 0.000 0.885 155 E CB 0.094 29.906 29.700 0.186 0.000 0.813 155 E HN 0.446 nan 8.360 nan 0.000 0.556 156 N N 0.596 119.381 118.700 0.142 0.000 2.178 156 N HA -0.104 4.636 4.740 -0.000 0.000 0.189 156 N C 1.618 177.199 175.510 0.118 0.000 1.048 156 N CA 0.472 53.581 53.050 0.099 0.000 0.855 156 N CB -0.220 38.315 38.487 0.081 0.000 1.028 156 N HN 0.099 nan 8.380 nan 0.000 0.441 157 L N 0.263 121.576 121.223 0.150 0.000 2.201 157 L HA 0.104 4.444 4.340 -0.000 0.000 0.212 157 L C 1.846 178.846 176.870 0.217 0.000 1.105 157 L CA 1.362 56.305 54.840 0.172 0.000 0.775 157 L CB -0.949 41.225 42.059 0.192 0.000 0.913 157 L HN 0.354 nan 8.230 nan 0.000 0.440 158 F N -1.118 118.856 119.950 0.039 0.000 2.113 158 F HA -0.237 4.290 4.527 -0.000 0.000 0.297 158 F C 1.993 177.814 175.800 0.034 0.000 1.103 158 F CA 0.747 58.764 58.000 0.029 0.000 1.248 158 F CB 0.120 39.133 39.000 0.022 0.000 0.999 158 F HN 0.136 nan 8.300 nan 0.000 0.475 159 L N 0.870 122.057 121.223 -0.060 0.000 2.265 159 L HA -0.005 4.335 4.340 -0.000 0.000 0.215 159 L C 1.427 178.252 176.870 -0.074 0.000 1.117 159 L CA 1.072 55.804 54.840 -0.181 0.000 0.782 159 L CB -1.490 40.517 42.059 -0.087 0.000 0.914 159 L HN 0.166 nan 8.230 nan 0.000 0.441 160 A N -2.279 120.555 122.820 0.022 0.000 2.257 160 A HA 0.579 4.899 4.320 -0.000 0.000 0.289 160 A C 1.450 179.077 177.584 0.072 0.000 1.095 160 A CA 0.148 52.217 52.037 0.053 0.000 0.836 160 A CB 0.303 19.357 19.000 0.091 0.000 1.111 160 A HN 0.671 nan 8.150 nan 0.000 0.497 161 A N -0.942 121.926 122.820 0.080 0.000 3.420 161 A HA -0.235 4.085 4.320 -0.000 0.000 0.269 161 A C 1.881 179.517 177.584 0.086 0.000 1.122 161 A CA 1.937 54.032 52.037 0.097 0.000 1.023 161 A CB -1.843 17.230 19.000 0.121 0.000 1.099 161 A HN 0.842 nan 8.150 nan 0.000 0.860 162 R N -0.421 120.102 120.500 0.039 0.000 2.107 162 R HA -0.086 4.254 4.340 -0.000 0.000 0.223 162 R C 1.729 178.052 176.300 0.038 0.000 1.138 162 R CA 1.668 57.775 56.100 0.010 0.000 0.900 162 R CB -0.621 29.636 30.300 -0.071 0.000 0.814 162 R HN 0.815 nan 8.270 nan 0.000 0.437 163 N N 0.587 119.302 118.700 0.024 0.000 2.585 163 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 163 N C -0.048 175.499 175.510 0.062 0.000 1.102 163 N CA -0.071 52.999 53.050 0.033 0.000 0.920 163 N CB 0.004 38.501 38.487 0.017 0.000 0.963 163 N HN 0.095 nan 8.380 nan 0.000 0.447 164 L N 1.032 122.301 121.223 0.078 0.000 2.325 164 L HA 0.026 4.366 4.340 -0.000 0.000 0.284 164 L C 1.418 178.377 176.870 0.148 0.000 1.089 164 L CA -0.377 54.525 54.840 0.103 0.000 0.836 164 L CB 0.797 42.911 42.059 0.093 0.000 1.184 164 L HN 0.163 nan 8.230 nan 0.000 0.444 165 H N 4.842 123.932 119.070 0.035 0.000 2.568 165 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 165 H C 0.453 175.797 175.328 0.027 0.000 1.033 165 H CA 1.414 57.475 56.048 0.021 0.000 1.148 165 H CB 0.386 30.146 29.762 -0.004 0.000 1.446 165 H HN 0.244 nan 8.280 nan 0.000 0.638 166 K N 1.251 121.504 120.400 -0.246 0.000 2.086 166 K HA 0.215 4.535 4.320 -0.000 0.000 0.215 166 K C -0.673 175.948 176.600 0.036 0.000 1.207 166 K CA 0.232 56.343 56.287 -0.293 0.000 1.206 166 K CB -1.144 31.233 32.500 -0.204 0.000 1.253 166 K HN 0.243 nan 8.250 nan 0.000 0.234 167 V N 0.697 120.740 119.914 0.215 0.000 2.811 167 V HA 0.188 4.308 4.120 -0.000 0.000 0.253 167 V C -2.367 173.882 176.094 0.259 0.000 1.801 167 V CA -0.953 61.540 62.300 0.323 0.000 0.886 167 V CB 2.173 34.091 31.823 0.159 0.000 1.362 167 V HN 0.669 nan 8.190 nan 0.000 0.455 168 D N 3.375 123.855 120.400 0.133 0.000 2.878 168 D HA 0.517 5.157 4.640 -0.000 0.000 0.211 168 D C -0.833 175.429 176.300 -0.062 0.000 1.271 168 D CA 0.390 54.437 54.000 0.079 0.000 0.845 168 D CB 2.311 43.194 40.800 0.137 0.000 1.679 168 D HN 1.384 nan 8.370 nan 0.000 0.536 169 V N 1.840 121.748 119.914 -0.010 0.000 2.607 169 V HA 0.816 4.936 4.120 -0.000 0.000 0.289 169 V C 0.034 176.040 176.094 -0.147 0.000 1.053 169 V CA -0.368 61.872 62.300 -0.099 0.000 0.996 169 V CB 1.310 33.108 31.823 -0.041 0.000 0.995 169 V HN 0.514 nan 8.190 nan 0.000 0.476 170 R N 1.992 122.386 120.500 -0.177 0.000 2.888 170 R HA 0.548 4.888 4.340 -0.000 0.000 0.264 170 R C -1.321 174.889 176.300 -0.151 0.000 1.045 170 R CA -0.772 55.225 56.100 -0.172 0.000 0.962 170 R CB 2.083 32.293 30.300 -0.151 0.000 1.210 170 R HN 0.948 nan 8.270 nan 0.000 0.479 171 D N -0.545 119.777 120.400 -0.130 0.000 2.440 171 D HA 0.403 5.043 4.640 -0.000 0.000 0.258 171 D C 0.971 177.230 176.300 -0.068 0.000 1.092 171 D CA -0.134 53.808 54.000 -0.097 0.000 1.016 171 D CB 1.570 42.315 40.800 -0.092 0.000 1.141 171 D HN 0.483 nan 8.370 nan 0.000 0.552 172 A N 0.201 122.993 122.820 -0.047 0.000 1.903 172 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 172 A C 2.038 179.609 177.584 -0.022 0.000 1.191 172 A CA 2.989 55.009 52.037 -0.029 0.000 0.638 172 A CB -1.533 17.457 19.000 -0.016 0.000 0.823 172 A HN 0.736 nan 8.150 nan 0.000 0.451 173 T N -3.292 111.251 114.554 -0.018 0.000 2.985 173 T HA 0.140 4.490 4.350 -0.000 0.000 0.266 173 T C 1.810 176.511 174.700 0.001 0.000 1.076 173 T CA 1.275 63.376 62.100 0.001 0.000 1.135 173 T CB -0.694 68.177 68.868 0.004 0.000 0.890 173 T HN 0.487 nan 8.240 nan 0.000 0.480 174 G N 1.456 110.239 108.800 -0.029 0.000 2.564 174 G HA2 0.004 3.964 3.960 -0.000 0.000 0.216 174 G HA3 0.004 3.964 3.960 -0.000 0.000 0.216 174 G C 0.626 175.509 174.900 -0.029 0.000 1.124 174 G CA -0.031 45.047 45.100 -0.036 0.000 0.764 174 G HN 0.747 nan 8.290 nan 0.000 0.550 175 I N 0.655 121.209 120.570 -0.028 0.000 2.996 175 I HA -0.048 4.122 4.170 -0.000 0.000 0.311 175 I C -0.703 175.401 176.117 -0.022 0.000 1.219 175 I CA 0.447 61.723 61.300 -0.040 0.000 1.452 175 I CB 0.552 38.530 38.000 -0.037 0.000 1.319 175 I HN -0.011 nan 8.210 nan 0.000 0.564 176 D N 8.406 128.758 120.400 -0.080 0.000 2.757 176 D HA 0.364 5.004 4.640 -0.000 0.000 0.249 176 D C -2.351 173.822 176.300 -0.210 0.000 1.168 176 D CA -1.922 51.987 54.000 -0.152 0.000 0.870 176 D CB 2.549 43.250 40.800 -0.166 0.000 1.411 176 D HN 0.175 nan 8.370 nan 0.000 0.525 177 P HA -0.135 nan 4.420 nan 0.000 0.212 177 P C 1.567 178.749 177.300 -0.197 0.000 1.180 177 P CA 0.546 63.532 63.100 -0.190 0.000 0.906 177 P CB 0.343 31.980 31.700 -0.106 0.000 0.782 178 V N -0.661 119.046 119.914 -0.346 0.000 2.720 178 V HA -0.197 3.923 4.120 -0.000 0.000 0.256 178 V C 1.966 178.022 176.094 -0.064 0.000 1.082 178 V CA 2.309 64.510 62.300 -0.165 0.000 1.101 178 V CB -1.072 30.664 31.823 -0.145 0.000 0.693 178 V HN 0.083 nan 8.190 nan 0.000 0.479 179 S N -0.329 115.310 115.700 -0.102 0.000 2.388 179 S HA 0.108 4.578 4.470 -0.000 0.000 0.223 179 S C 1.729 176.328 174.600 -0.002 0.000 1.034 179 S CA 0.939 59.145 58.200 0.009 0.000 0.963 179 S CB -0.132 63.032 63.200 -0.061 0.000 0.827 179 S HN 0.542 nan 8.310 nan 0.000 0.481 180 L N 1.137 122.325 121.223 -0.057 0.000 2.127 180 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 180 L C 2.212 179.089 176.870 0.011 0.000 1.089 180 L CA 1.294 56.108 54.840 -0.042 0.000 0.757 180 L CB -0.457 41.573 42.059 -0.048 0.000 0.899 180 L HN 0.355 nan 8.230 nan 0.000 0.434 181 I N -0.748 119.844 120.570 0.036 0.000 3.030 181 I HA 0.062 4.232 4.170 -0.000 0.000 0.270 181 I C 1.525 177.695 176.117 0.088 0.000 1.211 181 I CA -0.015 61.322 61.300 0.062 0.000 1.479 181 I CB 0.205 38.256 38.000 0.084 0.000 1.105 181 I HN 0.101 nan 8.210 nan 0.000 0.447 182 A N 0.337 123.238 122.820 0.136 0.000 2.296 182 A HA 0.480 4.800 4.320 -0.000 0.000 0.264 182 A C -0.137 177.679 177.584 0.387 0.000 1.097 182 A CA -0.231 51.933 52.037 0.213 0.000 0.811 182 A CB -0.044 19.124 19.000 0.281 0.000 1.072 182 A HN 0.370 nan 8.150 nan 0.000 0.495 183 F N -1.842 118.085 119.950 -0.038 0.000 2.183 183 F HA -0.205 4.322 4.527 -0.000 0.000 0.318 183 F C 0.863 176.642 175.800 -0.036 0.000 0.517 183 F CA 1.206 59.179 58.000 -0.045 0.000 0.912 183 F CB -0.694 38.276 39.000 -0.050 0.000 4.135 183 F HN 0.711 nan 8.300 nan 0.000 0.137 184 D N -0.015 120.491 120.400 0.177 0.000 2.369 184 D HA 0.135 4.775 4.640 -0.000 0.000 0.231 184 D C 0.282 176.626 176.300 0.073 0.000 0.967 184 D CA 1.122 55.173 54.000 0.084 0.000 0.905 184 D CB 0.216 41.046 40.800 0.051 0.000 1.044 184 D HN 0.315 nan 8.370 nan 0.000 0.487 185 K N -0.010 120.441 120.400 0.085 0.000 2.480 185 K HA 0.594 4.914 4.320 -0.000 0.000 0.258 185 K C -1.439 175.155 176.600 -0.009 0.000 0.990 185 K CA -0.779 55.528 56.287 0.033 0.000 0.857 185 K CB 3.658 36.173 32.500 0.025 0.000 1.384 185 K HN -0.186 nan 8.250 nan 0.000 0.446 186 V N 1.953 121.839 119.914 -0.047 0.000 2.876 186 V HA 0.285 4.405 4.120 -0.000 0.000 0.312 186 V C 0.108 176.145 176.094 -0.095 0.000 1.085 186 V CA -0.500 61.735 62.300 -0.108 0.000 0.945 186 V CB 1.956 33.711 31.823 -0.113 0.000 1.017 186 V HN 0.635 nan 8.190 nan 0.000 0.428 187 V N 5.038 124.865 119.914 -0.146 0.000 2.403 187 V HA 0.226 4.346 4.120 -0.000 0.000 0.228 187 V C 1.224 177.257 176.094 -0.101 0.000 1.082 187 V CA 1.096 63.316 62.300 -0.133 0.000 1.073 187 V CB -0.409 31.252 31.823 -0.271 0.000 0.696 187 V HN 1.115 nan 8.190 nan 0.000 0.485 188 M N 1.689 121.214 119.600 -0.125 0.000 3.968 188 M HA -0.139 4.341 4.480 -0.000 0.000 0.158 188 M C 0.261 176.528 176.300 -0.054 0.000 1.518 188 M CA 0.331 55.584 55.300 -0.080 0.000 1.072 188 M CB -0.883 31.688 32.600 -0.048 0.000 1.340 188 M HN 0.760 nan 8.290 nan 0.000 0.278 189 T N 1.488 116.018 114.554 -0.041 0.000 2.791 189 T HA 0.500 4.850 4.350 -0.000 0.000 0.323 189 T C 1.399 176.090 174.700 -0.016 0.000 1.082 189 T CA -0.036 62.062 62.100 -0.004 0.000 1.084 189 T CB 1.248 70.130 68.868 0.024 0.000 0.992 189 T HN 1.057 nan 8.240 nan 0.000 0.547 190 A N 0.642 123.456 122.820 -0.011 0.000 2.032 190 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 190 A C 2.149 179.723 177.584 -0.017 0.000 1.165 190 A CA 2.026 54.047 52.037 -0.025 0.000 0.645 190 A CB -1.026 17.963 19.000 -0.018 0.000 0.807 190 A HN 1.038 nan 8.150 nan 0.000 0.453 191 D N -0.182 120.215 120.400 -0.005 0.000 2.110 191 D HA -0.025 4.615 4.640 -0.000 0.000 0.202 191 D C 2.192 178.492 176.300 -0.000 0.000 0.975 191 D CA 1.329 55.328 54.000 -0.001 0.000 0.839 191 D CB -0.179 40.624 40.800 0.004 0.000 0.996 191 D HN 0.311 nan 8.370 nan 0.000 0.464 192 A N 0.863 123.680 122.820 -0.006 0.000 1.883 192 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 192 A C 2.613 180.209 177.584 0.021 0.000 1.186 192 A CA 1.867 53.902 52.037 -0.003 0.000 0.624 192 A CB -0.954 18.032 19.000 -0.023 0.000 0.822 192 A HN 0.245 nan 8.150 nan 0.000 0.444 193 V N 0.295 120.215 119.914 0.010 0.000 2.568 193 V HA -0.273 3.847 4.120 -0.000 0.000 0.253 193 V C 2.448 178.577 176.094 0.059 0.000 1.072 193 V CA 2.369 64.684 62.300 0.025 0.000 1.084 193 V CB -0.758 31.006 31.823 -0.098 0.000 0.676 193 V HN 0.703 nan 8.190 nan 0.000 0.469 194 K N -0.261 120.155 120.400 0.028 0.000 2.167 194 K HA -0.132 4.188 4.320 -0.000 0.000 0.203 194 K C 2.203 178.829 176.600 0.042 0.000 1.052 194 K CA 1.060 57.366 56.287 0.033 0.000 0.956 194 K CB 0.040 32.548 32.500 0.012 0.000 0.735 194 K HN 0.510 nan 8.250 nan 0.000 0.451 195 Q N 0.005 119.825 119.800 0.035 0.000 2.096 195 Q HA -0.050 4.290 4.340 -0.000 0.000 0.197 195 Q C 1.941 177.960 176.000 0.033 0.000 0.964 195 Q CA 1.143 56.961 55.803 0.026 0.000 0.838 195 Q CB 0.249 28.994 28.738 0.012 0.000 0.906 195 Q HN 0.078 nan 8.270 nan 0.000 0.444 196 V N 1.235 121.182 119.914 0.055 0.000 2.688 196 V HA -0.260 3.860 4.120 -0.000 0.000 0.256 196 V C 2.053 178.171 176.094 0.040 0.000 1.084 196 V CA 1.882 64.211 62.300 0.048 0.000 1.103 196 V CB -0.504 31.387 31.823 0.114 0.000 0.688 196 V HN 0.351 nan 8.190 nan 0.000 0.480 197 E N 0.902 121.158 120.200 0.093 0.000 2.051 197 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 197 E C 2.119 178.733 176.600 0.024 0.000 0.991 197 E CA 1.917 58.368 56.400 0.085 0.000 0.799 197 E CB -0.100 29.662 29.700 0.103 0.000 0.748 197 E HN 0.783 nan 8.360 nan 0.000 0.449 198 E N -0.174 120.038 120.200 0.019 0.000 2.033 198 E HA -0.158 4.192 4.350 -0.000 0.000 0.189 198 E C 2.141 178.737 176.600 -0.007 0.000 0.979 198 E CA 1.041 57.445 56.400 0.007 0.000 0.802 198 E CB -0.366 29.340 29.700 0.010 0.000 0.763 198 E HN 0.195 nan 8.360 nan 0.000 0.449 199 M N 0.885 120.480 119.600 -0.008 0.000 2.146 199 M HA -0.167 4.313 4.480 -0.000 0.000 0.251 199 M C 0.092 176.368 176.300 -0.040 0.000 1.083 199 M CA 1.455 56.745 55.300 -0.017 0.000 1.076 199 M CB -0.010 32.576 32.600 -0.024 0.000 1.332 199 M HN -0.064 nan 8.290 nan 0.000 0.400 200 L N -0.334 120.849 121.223 -0.067 0.000 2.334 200 L HA 0.678 5.018 4.340 -0.000 0.000 0.272 200 L C 0.724 177.554 176.870 -0.066 0.000 1.020 200 L CA 0.025 54.807 54.840 -0.097 0.000 0.812 200 L CB 0.086 42.044 42.059 -0.168 0.000 1.264 200 L HN 0.491 nan 8.230 nan 0.000 0.439 201 A N 0.000 122.783 122.820 -0.061 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.013 52.037 -0.039 0.000 0.836 201 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486