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 1for_1_H DATA FIRST_RESID 1 DATA SEQUENCE QGQLQQSGAE LVRPGSSVKI ScKASGYAFS SFWVNWVKQR PGQGLEWIGQ DATA SEQUENCE IYPGDGDNKY NGKFKGKATL TADKSSTTAY MQLYSLTSED SAVYFcARSG DATA SEQUENCE NYPYAMDYWG QGTSVTVSSA KTTAPSVYPL APVCGGTTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSGL YTLSSSVTVT SSTWPSQTIT DATA SEQUENCE cNVAHPASST KVDKKIEPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.042 176.000 0.070 0.000 1.003 1 Q CA 0.000 55.852 55.803 0.082 0.000 1.022 1 Q CB 0.000 28.786 28.738 0.080 0.000 1.108 2 G N 2.747 111.570 108.800 0.039 0.000 2.952 2 G HA2 0.260 4.220 3.960 -0.001 0.000 0.431 2 G HA3 0.260 4.220 3.960 -0.001 0.000 0.431 2 G C -1.639 173.082 174.900 -0.299 0.000 1.325 2 G CA -0.247 44.808 45.100 -0.074 0.000 1.146 2 G HN 0.490 nan 8.290 nan 0.000 0.581 3 Q N 0.600 120.165 119.800 -0.393 0.000 2.960 3 Q HA 0.478 4.818 4.340 -0.001 0.000 0.206 3 Q C -1.831 174.039 176.000 -0.216 0.000 0.959 3 Q CA -0.532 55.045 55.803 -0.378 0.000 1.181 3 Q CB 0.740 29.377 28.738 -0.168 0.000 1.778 3 Q HN 0.854 nan 8.270 nan 0.000 0.567 4 L N 3.082 124.174 121.223 -0.218 0.000 2.385 4 L HA 0.661 5.000 4.340 -0.001 0.000 0.273 4 L C -0.768 176.078 176.870 -0.041 0.000 0.990 4 L CA -1.099 53.695 54.840 -0.078 0.000 0.821 4 L CB 2.272 44.299 42.059 -0.052 0.000 1.279 4 L HN 0.593 nan 8.230 nan 0.000 0.412 5 Q N 2.657 122.448 119.800 -0.016 0.000 2.322 5 Q HA 0.475 4.815 4.340 -0.001 0.000 0.265 5 Q C -1.015 174.997 176.000 0.021 0.000 0.985 5 Q CA -0.284 55.520 55.803 0.002 0.000 0.849 5 Q CB 2.411 31.146 28.738 -0.005 0.000 1.274 5 Q HN 0.415 nan 8.270 nan 0.000 0.449 6 Q N 0.348 120.173 119.800 0.042 0.000 2.240 6 Q HA 0.646 4.985 4.340 -0.001 0.000 0.260 6 Q C -0.308 175.732 176.000 0.066 0.000 1.018 6 Q CA -0.845 54.999 55.803 0.069 0.000 0.898 6 Q CB 1.641 30.430 28.738 0.086 0.000 1.301 6 Q HN 0.618 nan 8.270 nan 0.000 0.469 7 S N -0.294 115.458 115.700 0.086 0.000 2.617 7 S HA 0.347 4.816 4.470 -0.001 0.000 0.259 7 S C 0.290 174.918 174.600 0.047 0.000 1.301 7 S CA -0.564 57.676 58.200 0.067 0.000 0.984 7 S CB 0.374 63.621 63.200 0.078 0.000 0.954 7 S HN 0.695 nan 8.310 nan 0.000 0.572 8 G N -0.497 108.322 108.800 0.032 0.000 2.580 8 G HA2 0.532 4.491 3.960 -0.001 0.000 0.278 8 G HA3 0.532 4.491 3.960 -0.001 0.000 0.278 8 G C -0.088 174.823 174.900 0.017 0.000 1.212 8 G CA -0.476 44.634 45.100 0.017 0.000 0.939 8 G HN 0.946 nan 8.290 nan 0.000 0.513 9 A N -0.255 122.567 122.820 0.004 0.000 2.520 9 A HA 0.471 4.791 4.320 -0.001 0.000 0.235 9 A C 0.330 177.919 177.584 0.010 0.000 1.065 9 A CA 0.245 52.285 52.037 0.005 0.000 0.764 9 A CB 0.191 19.183 19.000 -0.015 0.000 1.002 9 A HN 0.560 nan 8.150 nan 0.000 0.502 10 E N 0.008 120.222 120.200 0.022 0.000 2.312 10 E HA 0.548 4.897 4.350 -0.001 0.000 0.267 10 E C -1.660 174.966 176.600 0.043 0.000 0.894 10 E CA -0.783 55.634 56.400 0.027 0.000 0.773 10 E CB 2.187 31.901 29.700 0.024 0.000 1.241 10 E HN 0.469 nan 8.360 nan 0.000 0.432 11 L N 2.174 123.430 121.223 0.055 0.000 2.446 11 L HA 0.344 4.683 4.340 -0.001 0.000 0.268 11 L C -1.379 175.545 176.870 0.090 0.000 0.975 11 L CA -0.756 54.140 54.840 0.094 0.000 0.848 11 L CB 1.448 43.582 42.059 0.125 0.000 1.225 11 L HN 0.324 nan 8.230 nan 0.000 0.410 12 V N 2.205 122.172 119.914 0.088 0.000 2.680 12 V HA 0.687 4.806 4.120 -0.001 0.000 0.309 12 V C 0.156 176.297 176.094 0.078 0.000 1.052 12 V CA -0.976 61.365 62.300 0.068 0.000 0.908 12 V CB 1.627 33.474 31.823 0.041 0.000 1.001 12 V HN 0.727 nan 8.190 nan 0.000 0.431 13 R N 2.492 123.029 120.500 0.061 0.000 2.539 13 R HA 0.415 4.754 4.340 -0.001 0.000 0.275 13 R C -2.499 173.829 176.300 0.046 0.000 1.077 13 R CA -1.515 54.617 56.100 0.053 0.000 1.097 13 R CB 0.349 30.672 30.300 0.038 0.000 1.018 13 R HN 0.502 nan 8.270 nan 0.000 0.483 14 P HA -0.122 nan 4.420 nan 0.000 0.267 14 P C 0.706 178.026 177.300 0.034 0.000 1.195 14 P CA 1.124 64.248 63.100 0.040 0.000 0.773 14 P CB 0.497 32.217 31.700 0.032 0.000 0.837 15 G N 0.423 109.245 108.800 0.037 0.000 2.347 15 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.247 15 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.247 15 G C 0.957 175.882 174.900 0.043 0.000 1.037 15 G CA 0.558 45.679 45.100 0.035 0.000 0.622 15 G HN 0.754 nan 8.290 nan 0.000 0.521 16 S N -0.029 115.696 115.700 0.041 0.000 2.536 16 S HA 0.641 5.110 4.470 -0.001 0.000 0.248 16 S C 0.705 175.335 174.600 0.051 0.000 1.287 16 S CA 1.382 59.607 58.200 0.041 0.000 0.978 16 S CB 0.477 63.697 63.200 0.033 0.000 0.992 16 S HN 2.157 nan 8.310 nan 0.000 0.539 17 S N -0.852 114.867 115.700 0.032 0.000 2.552 17 S HA 0.608 5.078 4.470 -0.001 0.000 0.272 17 S C -1.062 173.511 174.600 -0.045 0.000 1.150 17 S CA -0.470 57.730 58.200 0.002 0.000 0.849 17 S CB 0.916 64.174 63.200 0.095 0.000 1.113 17 S HN 1.292 nan 8.310 nan 0.000 0.458 18 V N -1.037 118.804 119.914 -0.121 0.000 3.040 18 V HA 0.831 4.950 4.120 -0.001 0.000 0.312 18 V C -0.771 175.216 176.094 -0.180 0.000 1.115 18 V CA -0.895 61.332 62.300 -0.122 0.000 0.998 18 V CB 1.885 33.636 31.823 -0.118 0.000 1.042 18 V HN 1.164 nan 8.190 nan 0.000 0.433 19 K N 3.131 123.454 120.400 -0.127 0.000 2.502 19 K HA 0.669 4.989 4.320 -0.001 0.000 0.254 19 K C -1.284 175.287 176.600 -0.047 0.000 0.947 19 K CA -0.631 55.582 56.287 -0.123 0.000 0.834 19 K CB 1.663 34.098 32.500 -0.110 0.000 1.112 19 K HN 0.925 nan 8.250 nan 0.000 0.427 20 I N 0.826 121.368 120.570 -0.048 0.000 2.530 20 I HA 0.487 4.657 4.170 -0.001 0.000 0.297 20 I C -0.199 176.059 176.117 0.234 0.000 1.011 20 I CA -0.872 60.468 61.300 0.066 0.000 1.107 20 I CB 1.992 40.005 38.000 0.021 0.000 1.285 20 I HN 0.469 nan 8.210 nan 0.000 0.436 21 S N 3.933 119.797 115.700 0.272 0.000 2.578 21 S HA 0.668 5.137 4.470 -0.001 0.000 0.301 21 S C -0.738 173.963 174.600 0.169 0.000 1.091 21 S CA -0.727 57.595 58.200 0.203 0.000 1.032 21 S CB 1.834 65.131 63.200 0.163 0.000 1.064 21 S HN 0.878 nan 8.310 nan 0.000 0.508 22 c N 3.761 122.410 118.600 0.082 0.000 2.397 22 c HA 0.718 5.288 4.570 -0.001 0.000 0.325 22 c C -1.300 172.773 174.090 -0.027 0.000 1.201 22 c CA -0.695 55.653 56.329 0.030 0.000 1.377 22 c CB 0.426 42.906 42.510 -0.051 0.000 2.038 22 c HN 0.943 nan 8.230 nan 0.000 0.457 23 K N 5.026 125.409 120.400 -0.029 0.000 2.265 23 K HA 0.601 4.921 4.320 -0.001 0.000 0.267 23 K C -0.219 176.378 176.600 -0.005 0.000 0.994 23 K CA -0.200 56.050 56.287 -0.061 0.000 0.860 23 K CB 1.309 33.766 32.500 -0.072 0.000 1.099 23 K HN 0.780 nan 8.250 nan 0.000 0.448 24 A N 2.240 125.065 122.820 0.008 0.000 2.444 24 A HA 0.253 4.572 4.320 -0.001 0.000 0.273 24 A C -0.015 177.582 177.584 0.021 0.000 1.136 24 A CA -0.354 51.759 52.037 0.126 0.000 0.799 24 A CB -0.176 18.960 19.000 0.228 0.000 1.081 24 A HN 0.626 nan 8.150 nan 0.000 0.509 25 S N 1.850 117.592 115.700 0.070 0.000 2.449 25 S HA 0.527 4.996 4.470 -0.001 0.000 0.237 25 S C 0.570 175.208 174.600 0.062 0.000 1.214 25 S CA 0.168 58.382 58.200 0.025 0.000 1.226 25 S CB 0.201 63.395 63.200 -0.010 0.000 0.904 25 S HN 1.870 nan 8.310 nan 0.000 0.490 26 G N 1.749 110.614 108.800 0.110 0.000 2.519 26 G HA2 0.206 4.165 3.960 -0.001 0.000 0.229 26 G HA3 0.206 4.165 3.960 -0.001 0.000 0.229 26 G C -0.671 174.393 174.900 0.274 0.000 1.333 26 G CA -0.355 44.829 45.100 0.139 0.000 0.939 26 G HN 0.629 nan 8.290 nan 0.000 0.501 27 Y N -3.135 117.222 120.300 0.095 0.000 2.851 27 Y HA 0.685 5.234 4.550 -0.001 0.000 0.359 27 Y C -0.187 175.837 175.900 0.208 0.000 1.231 27 Y CA -1.094 57.092 58.100 0.143 0.000 1.106 27 Y CB 0.574 39.112 38.460 0.129 0.000 1.409 27 Y HN 1.050 nan 8.280 nan 0.000 0.454 28 A N 2.288 125.253 122.820 0.241 0.000 2.981 28 A HA 0.227 4.546 4.320 -0.001 0.000 0.280 28 A C 0.813 178.396 177.584 -0.001 0.000 1.797 28 A CA 0.010 52.117 52.037 0.117 0.000 1.456 28 A CB -1.738 17.384 19.000 0.203 0.000 1.057 28 A HN 0.905 nan 8.150 nan 0.000 0.602 29 F N 2.473 122.137 119.950 -0.476 0.000 2.082 29 F HA -0.288 4.238 4.527 -0.001 0.000 0.298 29 F C 2.093 177.864 175.800 -0.048 0.000 1.091 29 F CA 2.723 60.497 58.000 -0.377 0.000 1.230 29 F CB -0.000 38.809 39.000 -0.318 0.000 0.983 29 F HN 0.388 nan 8.300 nan 0.000 0.485 30 S N -0.812 114.852 115.700 -0.060 0.000 2.710 30 S HA 0.044 4.513 4.470 -0.001 0.000 0.224 30 S C 1.479 175.932 174.600 -0.245 0.000 0.948 30 S CA 0.582 58.626 58.200 -0.260 0.000 0.949 30 S CB -0.197 62.882 63.200 -0.201 0.000 0.778 30 S HN 0.347 nan 8.310 nan 0.000 0.498 31 S N 0.608 116.265 115.700 -0.072 0.000 2.511 31 S HA 0.376 4.845 4.470 -0.001 0.000 0.214 31 S C -0.092 174.233 174.600 -0.458 0.000 0.997 31 S CA -0.034 58.020 58.200 -0.243 0.000 0.908 31 S CB 0.265 63.131 63.200 -0.558 0.000 0.803 31 S HN 0.417 nan 8.310 nan 0.000 0.504 32 F N -0.644 119.562 119.950 0.426 0.000 2.613 32 F HA 0.549 5.076 4.527 -0.001 0.000 0.314 32 F C -0.961 174.988 175.800 0.249 0.000 1.075 32 F CA -1.763 56.405 58.000 0.281 0.000 0.945 32 F CB 0.722 39.850 39.000 0.214 0.000 1.310 32 F HN 0.012 nan 8.300 nan 0.000 0.467 33 W N 1.215 122.590 121.300 0.126 0.000 2.202 33 W HA 0.612 5.271 4.660 -0.001 0.000 0.332 33 W C -0.705 175.838 176.519 0.041 0.000 1.263 33 W CA -0.748 56.640 57.345 0.071 0.000 1.223 33 W CB 0.380 29.821 29.460 -0.032 0.000 1.128 33 W HN 0.074 nan 8.180 nan 0.000 0.573 34 V N 3.900 123.952 119.914 0.231 0.000 2.459 34 V HA 0.345 4.464 4.120 -0.001 0.000 0.295 34 V C -0.072 176.067 176.094 0.075 0.000 1.029 34 V CA -1.198 61.143 62.300 0.067 0.000 0.874 34 V CB 0.982 32.817 31.823 0.020 0.000 0.985 34 V HN 0.499 nan 8.190 nan 0.000 0.438 35 N N 2.927 121.576 118.700 -0.085 0.000 2.370 35 N HA 0.483 5.222 4.740 -0.001 0.000 0.303 35 N C -1.624 173.732 175.510 -0.256 0.000 1.103 35 N CA -0.509 52.523 53.050 -0.029 0.000 0.848 35 N CB 2.393 40.945 38.487 0.108 0.000 1.235 35 N HN 0.577 nan 8.380 nan 0.000 0.496 36 W N 1.346 122.568 121.300 -0.130 0.000 2.475 36 W HA 0.487 5.146 4.660 -0.001 0.000 0.320 36 W C -0.261 176.210 176.519 -0.080 0.000 1.022 36 W CA -0.630 56.673 57.345 -0.070 0.000 1.240 36 W CB 1.307 30.710 29.460 -0.095 0.000 1.328 36 W HN 0.034 nan 8.180 nan 0.000 0.439 37 V N 4.667 124.762 119.914 0.301 0.000 2.715 37 V HA 0.591 4.711 4.120 -0.001 0.000 0.310 37 V C -0.749 175.534 176.094 0.315 0.000 1.054 37 V CA -1.149 61.336 62.300 0.309 0.000 0.928 37 V CB 1.791 33.883 31.823 0.450 0.000 1.007 37 V HN 0.466 nan 8.190 nan 0.000 0.437 38 K N 4.754 125.248 120.400 0.157 0.000 2.207 38 K HA 0.582 4.902 4.320 -0.001 0.000 0.255 38 K C -1.113 175.516 176.600 0.048 0.000 0.941 38 K CA -0.614 55.654 56.287 -0.032 0.000 0.825 38 K CB 1.649 34.098 32.500 -0.085 0.000 1.119 38 K HN 0.807 nan 8.250 nan 0.000 0.430 39 Q N 4.154 123.934 119.800 -0.034 0.000 2.295 39 Q HA 0.261 4.601 4.340 -0.001 0.000 0.259 39 Q C -1.341 174.646 176.000 -0.022 0.000 0.966 39 Q CA -0.694 55.136 55.803 0.045 0.000 0.763 39 Q CB 1.441 30.278 28.738 0.166 0.000 1.283 39 Q HN 0.591 nan 8.270 nan 0.000 0.445 40 R N 3.473 123.979 120.500 0.010 0.000 2.490 40 R HA 0.359 4.698 4.340 -0.001 0.000 0.278 40 R C -2.331 173.985 176.300 0.026 0.000 1.069 40 R CA -1.731 54.375 56.100 0.010 0.000 1.080 40 R CB 0.332 30.654 30.300 0.036 0.000 1.030 40 R HN 0.431 nan 8.270 nan 0.000 0.491 41 P HA -0.158 nan 4.420 nan 0.000 0.257 41 P C 0.390 177.714 177.300 0.039 0.000 1.153 41 P CA 1.432 64.554 63.100 0.036 0.000 0.762 41 P CB 0.248 31.976 31.700 0.046 0.000 0.743 42 G N 1.746 110.568 108.800 0.037 0.000 2.233 42 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.270 42 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.270 42 G C 0.168 175.087 174.900 0.032 0.000 1.011 42 G CA 0.084 45.204 45.100 0.033 0.000 0.762 42 G HN 0.575 nan 8.290 nan 0.000 0.511 43 Q N -1.186 118.636 119.800 0.037 0.000 2.962 43 Q HA 0.650 4.989 4.340 -0.001 0.000 0.282 43 Q C 0.821 176.847 176.000 0.044 0.000 1.058 43 Q CA -0.439 55.388 55.803 0.040 0.000 0.854 43 Q CB 1.225 29.991 28.738 0.046 0.000 1.441 43 Q HN 0.362 nan 8.270 nan 0.000 0.497 44 G N -0.007 108.823 108.800 0.051 0.000 2.543 44 G HA2 0.533 4.492 3.960 -0.001 0.000 0.290 44 G HA3 0.533 4.492 3.960 -0.001 0.000 0.290 44 G C -0.587 174.363 174.900 0.083 0.000 1.310 44 G CA -0.607 44.527 45.100 0.056 0.000 1.025 44 G HN 0.300 nan 8.290 nan 0.000 0.502 45 L N -0.335 120.943 121.223 0.092 0.000 2.334 45 L HA 0.533 4.872 4.340 -0.001 0.000 0.277 45 L C 0.171 177.147 176.870 0.177 0.000 1.075 45 L CA -0.331 54.592 54.840 0.139 0.000 0.804 45 L CB 1.570 43.705 42.059 0.127 0.000 1.174 45 L HN 0.566 nan 8.230 nan 0.000 0.438 46 E N 1.410 121.740 120.200 0.217 0.000 2.275 46 E HA 0.184 4.534 4.350 -0.001 0.000 0.270 46 E C -1.845 174.928 176.600 0.288 0.000 0.882 46 E CA -0.756 55.802 56.400 0.263 0.000 0.758 46 E CB 1.552 31.422 29.700 0.283 0.000 1.195 46 E HN 0.459 nan 8.360 nan 0.000 0.419 47 W N 6.885 128.269 121.300 0.139 0.000 2.345 47 W HA 0.301 4.960 4.660 -0.001 0.000 0.308 47 W C -0.051 176.509 176.519 0.069 0.000 1.273 47 W CA -0.240 57.169 57.345 0.107 0.000 1.243 47 W CB 0.466 29.985 29.460 0.098 0.000 1.260 47 W HN 0.661 nan 8.180 nan 0.000 0.509 48 I N 4.172 124.397 120.570 -0.575 0.000 2.405 48 I HA 0.310 4.480 4.170 -0.001 0.000 0.236 48 I C 1.434 177.035 176.117 -0.859 0.000 1.071 48 I CA 0.987 61.888 61.300 -0.666 0.000 1.398 48 I CB -0.534 37.141 38.000 -0.543 0.000 1.162 48 I HN 0.508 nan 8.210 nan 0.000 0.432 49 G N -0.140 107.999 108.800 -1.103 0.000 2.488 49 G HA2 0.533 4.492 3.960 -0.001 0.000 0.301 49 G HA3 0.533 4.492 3.960 -0.001 0.000 0.301 49 G C -1.980 172.614 174.900 -0.511 0.000 1.339 49 G CA -0.512 43.969 45.100 -1.031 0.000 0.803 49 G HN 0.280 nan 8.290 nan 0.000 0.482 50 Q N -1.563 118.159 119.800 -0.129 0.000 2.456 50 Q HA 0.762 5.102 4.340 -0.001 0.000 0.284 50 Q C -1.358 174.766 176.000 0.207 0.000 1.061 50 Q CA -1.079 54.864 55.803 0.234 0.000 0.799 50 Q CB 2.653 31.724 28.738 0.555 0.000 1.445 50 Q HN 1.138 nan 8.270 nan 0.000 0.411 51 I N -2.273 118.431 120.570 0.223 0.000 2.722 51 I HA 0.486 4.656 4.170 -0.001 0.000 0.295 51 I C -1.678 174.390 176.117 -0.081 0.000 1.161 51 I CA -1.106 60.217 61.300 0.039 0.000 1.032 51 I CB 1.938 39.961 38.000 0.037 0.000 1.244 51 I HN 0.645 nan 8.210 nan 0.000 0.421 52 Y N 8.278 128.210 120.300 -0.614 0.000 2.434 52 Y HA 0.546 5.095 4.550 -0.001 0.000 0.341 52 Y C -1.958 173.685 175.900 -0.428 0.000 0.965 52 Y CA -2.850 54.765 58.100 -0.808 0.000 1.205 52 Y CB 1.167 38.822 38.460 -1.341 0.000 1.121 52 Y HN 0.541 nan 8.280 nan 0.000 0.507 53 P HA -0.220 nan 4.420 nan 0.000 0.215 53 P C 1.578 178.646 177.300 -0.387 0.000 1.163 53 P CA 2.480 65.406 63.100 -0.290 0.000 0.894 53 P CB 0.033 31.550 31.700 -0.306 0.000 0.791 54 G N 1.606 109.972 108.800 -0.722 0.000 2.703 54 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.222 54 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.222 54 G C 1.073 175.738 174.900 -0.392 0.000 1.183 54 G CA 1.818 46.553 45.100 -0.608 0.000 0.775 54 G HN 0.490 nan 8.290 nan 0.000 0.615 55 D N -0.514 119.633 120.400 -0.423 0.000 2.440 55 D HA 0.235 4.874 4.640 -0.001 0.000 0.216 55 D C 1.506 177.714 176.300 -0.154 0.000 1.150 55 D CA 0.523 54.396 54.000 -0.211 0.000 0.832 55 D CB -0.268 40.446 40.800 -0.143 0.000 0.992 55 D HN 0.616 nan 8.370 nan 0.000 0.502 56 G N 1.645 110.337 108.800 -0.180 0.000 2.269 56 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.277 56 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.277 56 G C 0.007 174.858 174.900 -0.082 0.000 1.008 56 G CA 0.657 45.697 45.100 -0.101 0.000 0.774 56 G HN 0.546 nan 8.290 nan 0.000 0.511 57 D N 0.476 120.799 120.400 -0.129 0.000 2.360 57 D HA 0.516 5.156 4.640 -0.001 0.000 0.242 57 D C 0.601 176.838 176.300 -0.104 0.000 1.184 57 D CA 0.302 54.248 54.000 -0.091 0.000 0.930 57 D CB 0.458 41.199 40.800 -0.099 0.000 1.161 57 D HN 0.731 nan 8.370 nan 0.000 0.447 58 N N -0.222 118.466 118.700 -0.020 0.000 2.745 58 N HA 0.381 5.120 4.740 -0.001 0.000 0.256 58 N C -1.612 173.879 175.510 -0.031 0.000 1.268 58 N CA -1.034 51.981 53.050 -0.059 0.000 0.887 58 N CB 1.467 39.840 38.487 -0.191 0.000 1.575 58 N HN 0.029 nan 8.380 nan 0.000 0.496 59 K N 0.977 121.330 120.400 -0.078 0.000 2.427 59 K HA 0.464 4.783 4.320 -0.001 0.000 0.252 59 K C -1.837 174.628 176.600 -0.225 0.000 0.931 59 K CA -0.543 55.757 56.287 0.021 0.000 0.793 59 K CB 1.203 33.861 32.500 0.263 0.000 1.211 59 K HN 0.693 nan 8.250 nan 0.000 0.426 60 Y N 1.057 121.449 120.300 0.154 0.000 2.409 60 Y HA 0.260 4.809 4.550 -0.001 0.000 0.343 60 Y C 0.597 176.588 175.900 0.152 0.000 0.973 60 Y CA -1.071 57.075 58.100 0.077 0.000 1.064 60 Y CB 1.521 40.029 38.460 0.080 0.000 1.207 60 Y HN 0.503 nan 8.280 nan 0.000 0.452 61 N N 1.423 120.302 118.700 0.297 0.000 2.468 61 N HA 0.026 4.765 4.740 -0.001 0.000 0.265 61 N C 1.210 176.927 175.510 0.346 0.000 1.199 61 N CA 0.914 54.195 53.050 0.385 0.000 0.928 61 N CB 1.527 40.279 38.487 0.441 0.000 1.059 61 N HN 0.947 nan 8.380 nan 0.000 0.467 62 G N 4.155 113.113 108.800 0.263 0.000 2.574 62 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.220 62 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.220 62 G C 1.327 176.292 174.900 0.109 0.000 1.173 62 G CA 0.756 45.958 45.100 0.170 0.000 0.772 62 G HN 0.680 nan 8.290 nan 0.000 0.585 63 K N 0.221 120.663 120.400 0.070 0.000 2.173 63 K HA -0.114 4.206 4.320 -0.001 0.000 0.207 63 K C 1.091 177.497 176.600 -0.324 0.000 1.046 63 K CA 0.941 57.128 56.287 -0.167 0.000 0.929 63 K CB -0.361 31.961 32.500 -0.297 0.000 0.720 63 K HN 0.411 nan 8.250 nan 0.000 0.453 64 F N 0.780 120.765 119.950 0.059 0.000 2.925 64 F HA 0.220 4.746 4.527 -0.001 0.000 0.302 64 F C 1.507 177.281 175.800 -0.044 0.000 1.189 64 F CA -0.415 57.598 58.000 0.021 0.000 1.346 64 F CB 0.570 39.591 39.000 0.034 0.000 0.954 64 F HN -0.223 nan 8.300 nan 0.000 0.506 65 K N 0.521 120.960 120.400 0.064 0.000 1.984 65 K HA -0.036 4.283 4.320 -0.001 0.000 0.209 65 K C 2.276 178.825 176.600 -0.084 0.000 1.046 65 K CA 1.412 57.676 56.287 -0.038 0.000 0.934 65 K CB -0.734 31.766 32.500 -0.000 0.000 0.717 65 K HN 0.468 nan 8.250 nan 0.000 0.438 66 G N 0.830 109.616 108.800 -0.024 0.000 2.494 66 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.216 66 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.216 66 G C 1.662 176.610 174.900 0.079 0.000 1.140 66 G CA 0.514 45.614 45.100 -0.001 0.000 0.801 66 G HN 0.225 nan 8.290 nan 0.000 0.536 67 K N 0.689 121.136 120.400 0.078 0.000 2.103 67 K HA 0.291 4.611 4.320 -0.001 0.000 0.204 67 K C 1.127 177.737 176.600 0.017 0.000 1.052 67 K CA 0.896 57.248 56.287 0.108 0.000 0.945 67 K CB -0.141 32.440 32.500 0.136 0.000 0.722 67 K HN 0.244 nan 8.250 nan 0.000 0.443 68 A N -0.490 122.312 122.820 -0.029 0.000 2.320 68 A HA 0.650 4.970 4.320 -0.001 0.000 0.334 68 A C -0.963 176.485 177.584 -0.226 0.000 1.147 68 A CA -0.492 51.453 52.037 -0.153 0.000 0.820 68 A CB 1.508 20.456 19.000 -0.087 0.000 1.218 68 A HN 0.163 nan 8.150 nan 0.000 0.482 69 T N 1.835 116.298 114.554 -0.152 0.000 3.237 69 T HA 0.457 4.807 4.350 -0.001 0.000 0.319 69 T C -0.960 173.756 174.700 0.027 0.000 1.037 69 T CA -0.229 61.859 62.100 -0.019 0.000 1.048 69 T CB 0.532 69.448 68.868 0.080 0.000 1.081 69 T HN 0.512 nan 8.240 nan 0.000 0.455 70 L N 2.482 123.826 121.223 0.202 0.000 2.325 70 L HA 0.877 5.216 4.340 -0.001 0.000 0.278 70 L C 0.268 177.217 176.870 0.132 0.000 1.023 70 L CA -0.605 54.294 54.840 0.098 0.000 0.811 70 L CB 2.025 44.144 42.059 0.101 0.000 1.249 70 L HN 0.577 nan 8.230 nan 0.000 0.431 71 T N 0.967 115.615 114.554 0.158 0.000 2.821 71 T HA 0.806 5.155 4.350 -0.001 0.000 0.306 71 T C -1.460 173.421 174.700 0.302 0.000 1.313 71 T CA -0.674 61.550 62.100 0.206 0.000 1.012 71 T CB 2.275 71.252 68.868 0.182 0.000 1.298 71 T HN 0.720 nan 8.240 nan 0.000 0.502 72 A N 1.351 124.340 122.820 0.283 0.000 2.517 72 A HA 0.617 4.937 4.320 -0.001 0.000 0.297 72 A C -1.575 176.142 177.584 0.221 0.000 1.050 72 A CA -0.645 51.562 52.037 0.283 0.000 0.694 72 A CB 1.457 20.680 19.000 0.371 0.000 1.277 72 A HN 0.706 nan 8.150 nan 0.000 0.400 73 D N 2.385 122.869 120.400 0.139 0.000 2.441 73 D HA 0.199 4.839 4.640 -0.001 0.000 0.221 73 D C 0.861 177.097 176.300 -0.107 0.000 1.156 73 D CA -0.074 53.964 54.000 0.063 0.000 0.896 73 D CB 0.704 41.576 40.800 0.119 0.000 1.028 73 D HN 0.539 nan 8.370 nan 0.000 0.509 74 K N 1.020 121.406 120.400 -0.024 0.000 2.103 74 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 74 K C 1.939 178.459 176.600 -0.132 0.000 1.048 74 K CA 1.129 57.386 56.287 -0.049 0.000 0.930 74 K CB 0.161 32.677 32.500 0.027 0.000 0.716 74 K HN 0.279 nan 8.250 nan 0.000 0.444 75 S N 0.740 116.384 115.700 -0.093 0.000 2.383 75 S HA -0.120 4.350 4.470 -0.001 0.000 0.229 75 S C 1.855 176.374 174.600 -0.134 0.000 1.030 75 S CA 1.710 59.857 58.200 -0.088 0.000 1.002 75 S CB -0.112 63.056 63.200 -0.053 0.000 0.829 75 S HN 0.411 nan 8.310 nan 0.000 0.467 76 S N 0.185 115.775 115.700 -0.183 0.000 2.578 76 S HA 0.205 4.674 4.470 -0.001 0.000 0.231 76 S C 0.530 174.885 174.600 -0.408 0.000 0.994 76 S CA 0.305 58.375 58.200 -0.217 0.000 0.956 76 S CB -0.359 62.763 63.200 -0.130 0.000 0.870 76 S HN 0.630 nan 8.310 nan 0.000 0.494 77 T N 0.267 114.409 114.554 -0.686 0.000 3.626 77 T HA -0.186 4.163 4.350 -0.001 0.000 0.393 77 T C -0.021 173.830 174.700 -1.415 0.000 0.765 77 T CA 0.875 62.023 62.100 -1.587 0.000 2.006 77 T CB -3.055 65.228 68.868 -0.975 0.000 1.739 77 T HN 1.075 nan 8.240 nan 0.000 0.720 78 T N -1.482 112.485 114.554 -0.977 0.000 2.893 78 T HA 0.832 5.182 4.350 -0.001 0.000 0.293 78 T C -0.039 174.476 174.700 -0.308 0.000 1.027 78 T CA -0.559 61.232 62.100 -0.514 0.000 0.988 78 T CB 2.106 70.675 68.868 -0.498 0.000 1.043 78 T HN 1.368 nan 8.240 nan 0.000 0.461 79 A N 1.995 124.751 122.820 -0.108 0.000 2.282 79 A HA 0.843 5.162 4.320 -0.001 0.000 0.319 79 A C -1.456 176.045 177.584 -0.140 0.000 1.121 79 A CA -0.799 51.301 52.037 0.105 0.000 0.836 79 A CB 0.506 19.733 19.000 0.377 0.000 1.146 79 A HN 0.821 nan 8.150 nan 0.000 0.494 80 Y N -0.537 119.932 120.300 0.282 0.000 2.504 80 Y HA 0.624 5.173 4.550 -0.001 0.000 0.344 80 Y C -0.235 175.541 175.900 -0.207 0.000 1.023 80 Y CA -0.586 57.554 58.100 0.067 0.000 1.020 80 Y CB 2.351 40.821 38.460 0.016 0.000 1.282 80 Y HN 0.748 nan 8.280 nan 0.000 0.454 81 M N 3.189 122.577 119.600 -0.353 0.000 2.326 81 M HA 0.466 4.945 4.480 -0.001 0.000 0.292 81 M C -1.893 174.107 176.300 -0.500 0.000 1.081 81 M CA -0.434 54.452 55.300 -0.691 0.000 0.919 81 M CB 2.263 33.919 32.600 -1.573 0.000 1.634 81 M HN 0.858 nan 8.290 nan 0.000 0.451 82 Q N 3.955 123.484 119.800 -0.451 0.000 2.353 82 Q HA 0.717 5.056 4.340 -0.001 0.000 0.268 82 Q C -2.080 173.470 176.000 -0.750 0.000 1.045 82 Q CA -0.729 54.760 55.803 -0.523 0.000 0.811 82 Q CB 2.236 30.712 28.738 -0.436 0.000 1.305 82 Q HN 0.809 nan 8.270 nan 0.000 0.447 83 L N 3.100 123.891 121.223 -0.721 0.000 2.334 83 L HA 0.583 4.922 4.340 -0.001 0.000 0.273 83 L C -1.251 175.219 176.870 -0.667 0.000 1.013 83 L CA -0.745 53.730 54.840 -0.608 0.000 0.816 83 L CB 1.214 43.052 42.059 -0.368 0.000 1.278 83 L HN 0.613 nan 8.230 nan 0.000 0.431 84 Y N -0.649 119.621 120.300 -0.050 0.000 2.570 84 Y HA 0.345 4.894 4.550 -0.001 0.000 0.345 84 Y C 0.697 176.588 175.900 -0.016 0.000 1.014 84 Y CA -1.694 56.384 58.100 -0.038 0.000 1.063 84 Y CB 1.994 40.427 38.460 -0.045 0.000 1.272 84 Y HN 0.559 nan 8.280 nan 0.000 0.477 85 S N 0.940 116.743 115.700 0.171 0.000 3.477 85 S HA -0.179 4.290 4.470 -0.001 0.000 0.371 85 S C -0.193 174.448 174.600 0.069 0.000 0.965 85 S CA 0.084 58.339 58.200 0.091 0.000 1.239 85 S CB -1.682 61.560 63.200 0.071 0.000 0.918 85 S HN 0.477 nan 8.310 nan 0.000 0.498 86 L N 1.296 122.556 121.223 0.060 0.000 2.514 86 L HA 0.200 4.539 4.340 -0.001 0.000 0.280 86 L C 1.277 178.182 176.870 0.057 0.000 1.223 86 L CA 0.596 55.469 54.840 0.055 0.000 0.864 86 L CB 0.067 42.151 42.059 0.043 0.000 1.118 86 L HN 0.619 nan 8.230 nan 0.000 0.494 87 T N -2.672 111.922 114.554 0.066 0.000 2.716 87 T HA 0.235 4.584 4.350 -0.001 0.000 0.286 87 T C 0.900 175.644 174.700 0.073 0.000 1.052 87 T CA -0.111 62.025 62.100 0.061 0.000 1.024 87 T CB 1.330 70.228 68.868 0.050 0.000 1.349 87 T HN 0.539 nan 8.240 nan 0.000 0.525 88 S N 0.028 115.767 115.700 0.065 0.000 2.419 88 S HA -0.110 4.359 4.470 -0.001 0.000 0.233 88 S C 1.365 176.013 174.600 0.079 0.000 1.016 88 S CA 0.817 59.060 58.200 0.072 0.000 0.974 88 S CB -0.653 62.581 63.200 0.057 0.000 0.786 88 S HN 0.688 nan 8.310 nan 0.000 0.492 89 E N 1.679 121.925 120.200 0.076 0.000 2.358 89 E HA -0.000 4.349 4.350 -0.001 0.000 0.195 89 E C 0.793 177.467 176.600 0.124 0.000 1.010 89 E CA 0.581 57.032 56.400 0.085 0.000 0.856 89 E CB -0.368 29.372 29.700 0.067 0.000 0.795 89 E HN 0.656 nan 8.360 nan 0.000 0.504 90 D N 0.741 121.227 120.400 0.142 0.000 2.340 90 D HA 0.021 4.661 4.640 -0.001 0.000 0.220 90 D C -0.139 176.297 176.300 0.227 0.000 1.039 90 D CA 0.183 54.311 54.000 0.213 0.000 0.866 90 D CB 0.275 41.188 40.800 0.187 0.000 0.913 90 D HN -0.116 nan 8.370 nan 0.000 0.523 91 S N 0.821 116.613 115.700 0.152 0.000 2.455 91 S HA 0.522 4.992 4.470 -0.001 0.000 0.278 91 S C 0.265 174.909 174.600 0.074 0.000 1.216 91 S CA -0.428 57.852 58.200 0.133 0.000 1.055 91 S CB 1.307 64.576 63.200 0.114 0.000 0.939 91 S HN 0.332 nan 8.310 nan 0.000 0.494 92 A N 3.164 126.002 122.820 0.030 0.000 2.483 92 A HA 0.652 4.972 4.320 -0.001 0.000 0.294 92 A C -1.438 176.009 177.584 -0.228 0.000 1.077 92 A CA -0.702 51.252 52.037 -0.139 0.000 0.633 92 A CB 0.563 19.399 19.000 -0.273 0.000 1.318 92 A HN 0.494 nan 8.150 nan 0.000 0.455 93 V N 0.897 120.629 119.914 -0.304 0.000 2.427 93 V HA 0.509 4.628 4.120 -0.001 0.000 0.286 93 V C -1.137 174.629 176.094 -0.546 0.000 1.034 93 V CA -0.118 61.987 62.300 -0.325 0.000 0.893 93 V CB 0.769 32.412 31.823 -0.299 0.000 0.982 93 V HN 0.658 nan 8.190 nan 0.000 0.452 94 Y N 4.151 124.316 120.300 -0.226 0.000 2.387 94 Y HA 0.703 5.252 4.550 -0.001 0.000 0.336 94 Y C -0.303 175.466 175.900 -0.217 0.000 1.067 94 Y CA -0.604 57.456 58.100 -0.066 0.000 1.114 94 Y CB 1.582 40.122 38.460 0.134 0.000 1.208 94 Y HN 0.485 nan 8.280 nan 0.000 0.458 95 F N 1.176 121.322 119.950 0.327 0.000 2.563 95 F HA 0.611 5.138 4.527 -0.001 0.000 0.316 95 F C -0.451 175.274 175.800 -0.126 0.000 1.076 95 F CA -1.337 56.773 58.000 0.184 0.000 0.921 95 F CB 1.435 40.652 39.000 0.360 0.000 1.209 95 F HN 0.523 nan 8.300 nan 0.000 0.462 96 c N 1.098 119.580 118.600 -0.196 0.000 2.382 96 c HA 0.992 5.561 4.570 -0.001 0.000 0.327 96 c C -0.328 173.486 174.090 -0.459 0.000 1.250 96 c CA -0.858 55.016 56.329 -0.758 0.000 1.707 96 c CB 0.227 42.119 42.510 -1.030 0.000 2.272 96 c HN 1.054 nan 8.230 nan 0.000 0.506 97 A N 3.289 125.747 122.820 -0.603 0.000 2.427 97 A HA 0.779 5.099 4.320 -0.001 0.000 0.298 97 A C -0.459 176.839 177.584 -0.477 0.000 1.036 97 A CA -0.564 51.013 52.037 -0.767 0.000 0.701 97 A CB 0.926 19.002 19.000 -1.540 0.000 1.250 97 A HN 1.039 nan 8.150 nan 0.000 0.412 98 R N 2.258 122.527 120.500 -0.385 0.000 2.298 98 R HA 0.518 4.857 4.340 -0.001 0.000 0.310 98 R C -0.477 175.679 176.300 -0.240 0.000 1.068 98 R CA 0.032 55.980 56.100 -0.254 0.000 0.957 98 R CB 0.558 30.658 30.300 -0.333 0.000 1.003 98 R HN 0.677 nan 8.270 nan 0.000 0.454 99 S N 1.574 117.222 115.700 -0.087 0.000 2.672 99 S HA 0.617 5.086 4.470 -0.001 0.000 0.276 99 S C 0.110 174.706 174.600 -0.007 0.000 1.207 99 S CA -0.448 57.729 58.200 -0.039 0.000 1.002 99 S CB 1.793 65.004 63.200 0.018 0.000 0.998 99 S HN 0.820 nan 8.310 nan 0.000 0.542 100 G N 0.566 109.397 108.800 0.052 0.000 3.175 100 G HA2 0.443 4.402 3.960 -0.001 0.000 0.255 100 G HA3 0.443 4.402 3.960 -0.001 0.000 0.255 100 G C -0.595 174.505 174.900 0.333 0.000 1.352 100 G CA -0.762 44.409 45.100 0.118 0.000 1.037 100 G HN 0.569 nan 8.290 nan 0.000 0.556 101 N N -1.280 117.600 118.700 0.300 0.000 2.285 101 N HA 0.057 4.796 4.740 -0.001 0.000 0.262 101 N C 1.083 176.567 175.510 -0.043 0.000 1.299 101 N CA -0.294 52.916 53.050 0.266 0.000 0.930 101 N CB 0.112 38.731 38.487 0.220 0.000 1.157 101 N HN 0.516 nan 8.380 nan 0.000 0.532 102 Y N 1.461 121.531 120.300 -0.382 0.000 2.176 102 Y HA -0.348 4.201 4.550 -0.001 0.000 0.157 102 Y C -1.028 174.095 175.900 -1.295 0.000 1.161 102 Y CA 3.092 60.628 58.100 -0.939 0.000 0.814 102 Y CB -2.237 35.976 38.460 -0.412 0.000 0.570 102 Y HN 0.528 nan 8.280 nan 0.000 0.643 103 P HA -0.199 nan 4.420 nan 0.000 0.217 103 P C -0.187 176.712 177.300 -0.668 0.000 1.151 103 P CA 2.818 65.354 63.100 -0.939 0.000 0.849 103 P CB -0.256 31.175 31.700 -0.449 0.000 0.787 104 Y N -4.060 116.088 120.300 -0.255 0.000 3.380 104 Y HA -0.142 4.407 4.550 -0.001 0.000 0.211 104 Y C 0.491 176.274 175.900 -0.195 0.000 1.394 104 Y CA -0.534 57.439 58.100 -0.212 0.000 1.479 104 Y CB -2.818 35.483 38.460 -0.265 0.000 1.483 104 Y HN -0.004 nan 8.280 nan 0.000 0.566 105 A N 0.654 123.435 122.820 -0.065 0.000 2.289 105 A HA 0.668 4.987 4.320 -0.001 0.000 0.298 105 A C 0.549 178.089 177.584 -0.073 0.000 1.208 105 A CA -0.670 51.325 52.037 -0.069 0.000 0.845 105 A CB 0.373 19.322 19.000 -0.086 0.000 1.125 105 A HN 0.355 nan 8.150 nan 0.000 0.517 106 M N 3.525 123.088 119.600 -0.061 0.000 2.538 106 M HA 0.041 4.520 4.480 -0.001 0.000 0.327 106 M C 0.042 176.305 176.300 -0.062 0.000 1.545 106 M CA -0.203 54.997 55.300 -0.167 0.000 1.380 106 M CB -0.045 32.351 32.600 -0.340 0.000 1.657 106 M HN 0.873 nan 8.290 nan 0.000 0.459 107 D N 1.852 122.177 120.400 -0.125 0.000 2.077 107 D HA -0.139 4.501 4.640 -0.001 0.000 0.197 107 D C -0.104 176.176 176.300 -0.033 0.000 0.983 107 D CA 1.472 55.419 54.000 -0.088 0.000 0.841 107 D CB -0.120 40.589 40.800 -0.153 0.000 0.992 107 D HN 0.377 nan 8.370 nan 0.000 0.450 108 Y N -0.550 119.680 120.300 -0.117 0.000 2.361 108 Y HA 0.406 4.955 4.550 -0.001 0.000 0.332 108 Y C -0.873 174.977 175.900 -0.082 0.000 1.101 108 Y CA -1.514 56.575 58.100 -0.018 0.000 1.137 108 Y CB 0.866 39.274 38.460 -0.087 0.000 1.207 108 Y HN -0.050 nan 8.280 nan 0.000 0.463 109 W N 1.750 123.229 121.300 0.299 0.000 2.736 109 W HA 0.676 5.335 4.660 -0.001 0.000 0.355 109 W C 0.203 176.832 176.519 0.184 0.000 1.102 109 W CA -1.111 56.308 57.345 0.124 0.000 1.164 109 W CB 1.069 30.503 29.460 -0.043 0.000 1.422 109 W HN 0.740 nan 8.180 nan 0.000 0.572 110 G N 0.914 109.924 108.800 0.349 0.000 2.537 110 G HA2 0.234 4.193 3.960 -0.001 0.000 0.273 110 G HA3 0.234 4.193 3.960 -0.001 0.000 0.273 110 G C 0.702 175.828 174.900 0.376 0.000 1.189 110 G CA -0.414 44.838 45.100 0.253 0.000 0.881 110 G HN 0.524 nan 8.290 nan 0.000 0.535 111 Q N 0.138 120.086 119.800 0.247 0.000 2.291 111 Q HA 0.138 4.477 4.340 -0.001 0.000 0.206 111 Q C 0.882 177.051 176.000 0.283 0.000 0.976 111 Q CA 1.251 57.201 55.803 0.244 0.000 0.875 111 Q CB -0.483 28.336 28.738 0.134 0.000 0.927 111 Q HN 1.874 nan 8.270 nan 0.000 0.450 112 G N -0.242 108.668 108.800 0.183 0.000 2.784 112 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.686 112 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.686 112 G C -0.980 173.861 174.900 -0.099 0.000 1.156 112 G CA -0.277 44.712 45.100 -0.186 0.000 0.757 112 G HN 0.198 nan 8.290 nan 0.000 0.642 113 T N 1.261 115.752 114.554 -0.105 0.000 2.881 113 T HA 0.629 4.979 4.350 -0.001 0.000 0.291 113 T C 0.162 174.886 174.700 0.041 0.000 0.990 113 T CA 0.053 62.163 62.100 0.016 0.000 0.976 113 T CB 1.659 70.587 68.868 0.100 0.000 0.970 113 T HN 0.982 nan 8.240 nan 0.000 0.438 114 S N 2.512 118.225 115.700 0.022 0.000 2.513 114 S HA 0.627 5.096 4.470 -0.001 0.000 0.276 114 S C -0.299 174.353 174.600 0.086 0.000 1.254 114 S CA -0.498 57.724 58.200 0.036 0.000 1.053 114 S CB 0.250 63.449 63.200 -0.002 0.000 0.958 114 S HN 0.492 nan 8.310 nan 0.000 0.491 115 V N 4.636 124.634 119.914 0.140 0.000 2.588 115 V HA 0.518 4.638 4.120 -0.001 0.000 0.304 115 V C -0.335 175.836 176.094 0.129 0.000 1.042 115 V CA -0.747 61.641 62.300 0.146 0.000 0.877 115 V CB 2.108 34.065 31.823 0.223 0.000 0.996 115 V HN 0.903 nan 8.190 nan 0.000 0.425 116 T N 3.651 118.269 114.554 0.106 0.000 2.815 116 T HA 0.463 4.812 4.350 -0.001 0.000 0.289 116 T C -0.386 174.398 174.700 0.139 0.000 1.000 116 T CA -0.424 61.750 62.100 0.123 0.000 0.958 116 T CB 1.488 70.419 68.868 0.105 0.000 0.944 116 T HN 0.353 nan 8.240 nan 0.000 0.442 117 V N 3.248 123.245 119.914 0.139 0.000 2.320 117 V HA 0.668 4.788 4.120 -0.001 0.000 0.265 117 V C 0.294 176.471 176.094 0.139 0.000 1.048 117 V CA -0.328 62.045 62.300 0.122 0.000 0.865 117 V CB 0.484 32.367 31.823 0.100 0.000 1.043 117 V HN 0.911 nan 8.190 nan 0.000 0.474 118 S N 2.809 118.604 115.700 0.159 0.000 2.638 118 S HA 0.545 5.014 4.470 -0.001 0.000 0.274 118 S C 0.744 175.384 174.600 0.067 0.000 1.157 118 S CA 0.152 58.438 58.200 0.142 0.000 0.826 118 S CB 2.335 65.712 63.200 0.296 0.000 1.139 118 S HN 0.739 nan 8.310 nan 0.000 0.474 119 S N 0.976 116.662 115.700 -0.023 0.000 2.523 119 S HA 0.496 4.965 4.470 -0.001 0.000 0.217 119 S C 0.758 175.268 174.600 -0.150 0.000 0.996 119 S CA 0.126 58.291 58.200 -0.058 0.000 0.921 119 S CB -0.027 63.142 63.200 -0.051 0.000 0.829 119 S HN 1.012 nan 8.310 nan 0.000 0.495 120 A N 2.571 125.183 122.820 -0.348 0.000 2.406 120 A HA 0.488 4.808 4.320 -0.001 0.000 0.243 120 A C 0.333 177.711 177.584 -0.344 0.000 1.082 120 A CA -0.205 51.483 52.037 -0.581 0.000 0.786 120 A CB 0.312 18.446 19.000 -1.444 0.000 1.029 120 A HN 0.238 nan 8.150 nan 0.000 0.495 121 K N 0.864 121.144 120.400 -0.200 0.000 2.118 121 K HA 0.378 4.697 4.320 -0.001 0.000 0.254 121 K C 0.225 176.913 176.600 0.146 0.000 0.961 121 K CA -0.276 56.013 56.287 0.004 0.000 0.876 121 K CB 1.227 33.730 32.500 0.004 0.000 1.077 121 K HN 0.826 nan 8.250 nan 0.000 0.440 122 T N -0.368 114.323 114.554 0.229 0.000 2.799 122 T HA 0.176 4.525 4.350 -0.001 0.000 0.296 122 T C -0.120 174.728 174.700 0.246 0.000 0.947 122 T CA -0.059 62.231 62.100 0.316 0.000 1.141 122 T CB -0.112 68.904 68.868 0.247 0.000 0.891 122 T HN 0.410 nan 8.240 nan 0.000 0.533 123 T N 3.485 118.216 114.554 0.295 0.000 2.912 123 T HA 0.734 5.083 4.350 -0.001 0.000 0.288 123 T C 0.187 175.007 174.700 0.200 0.000 1.030 123 T CA -0.691 61.529 62.100 0.200 0.000 1.020 123 T CB 1.626 70.589 68.868 0.158 0.000 1.056 123 T HN 1.023 nan 8.240 nan 0.000 0.480 124 A N 3.103 126.002 122.820 0.132 0.000 2.264 124 A HA 0.849 5.168 4.320 -0.001 0.000 0.304 124 A C -2.282 175.312 177.584 0.017 0.000 1.100 124 A CA -1.567 50.523 52.037 0.088 0.000 0.839 124 A CB 0.055 19.106 19.000 0.085 0.000 1.121 124 A HN 0.609 nan 8.150 nan 0.000 0.496 125 P HA 0.440 nan 4.420 nan 0.000 0.301 125 P C -0.695 176.563 177.300 -0.069 0.000 1.309 125 P CA -0.449 62.641 63.100 -0.017 0.000 0.782 125 P CB 1.408 33.068 31.700 -0.067 0.000 1.282 126 S N -0.674 114.946 115.700 -0.134 0.000 2.561 126 S HA 0.396 4.866 4.470 -0.001 0.000 0.303 126 S C -0.627 173.648 174.600 -0.542 0.000 1.110 126 S CA -0.518 57.470 58.200 -0.353 0.000 1.034 126 S CB 0.879 63.852 63.200 -0.378 0.000 1.010 126 S HN 0.157 nan 8.310 nan 0.000 0.482 127 V N 5.017 124.622 119.914 -0.514 0.000 2.328 127 V HA 0.429 4.548 4.120 -0.001 0.000 0.278 127 V C -1.396 174.475 176.094 -0.372 0.000 1.021 127 V CA -0.597 61.480 62.300 -0.372 0.000 0.838 127 V CB 0.105 31.813 31.823 -0.193 0.000 0.999 127 V HN 0.786 nan 8.190 nan 0.000 0.447 128 Y N 6.385 126.701 120.300 0.026 0.000 2.341 128 Y HA 0.535 5.084 4.550 -0.001 0.000 0.337 128 Y C -2.086 173.841 175.900 0.044 0.000 1.014 128 Y CA -3.387 54.733 58.100 0.034 0.000 1.111 128 Y CB 1.553 40.034 38.460 0.036 0.000 1.194 128 Y HN 0.414 nan 8.280 nan 0.000 0.462 129 P HA 0.196 nan 4.420 nan 0.000 0.282 129 P C -0.880 176.509 177.300 0.147 0.000 1.262 129 P CA -0.083 63.111 63.100 0.157 0.000 0.773 129 P CB 1.236 33.023 31.700 0.146 0.000 0.879 130 L N 3.141 124.442 121.223 0.131 0.000 2.287 130 L HA 0.484 4.823 4.340 -0.001 0.000 0.280 130 L C 0.834 177.724 176.870 0.034 0.000 1.055 130 L CA -0.720 54.172 54.840 0.087 0.000 0.863 130 L CB 0.871 42.981 42.059 0.085 0.000 1.245 130 L HN 0.370 nan 8.230 nan 0.000 0.432 131 A N 6.120 128.970 122.820 0.050 0.000 2.316 131 A HA 0.748 5.067 4.320 -0.001 0.000 0.284 131 A C -2.132 175.465 177.584 0.021 0.000 1.115 131 A CA -1.209 50.848 52.037 0.033 0.000 0.812 131 A CB 0.215 19.324 19.000 0.182 0.000 1.064 131 A HN 0.437 nan 8.150 nan 0.000 0.489 132 P HA 0.195 nan 4.420 nan 0.000 0.274 132 P C -0.672 176.674 177.300 0.077 0.000 1.246 132 P CA -0.170 62.937 63.100 0.012 0.000 0.795 132 P CB 1.189 32.875 31.700 -0.022 0.000 1.006 133 V N 3.546 123.493 119.914 0.055 0.000 2.257 133 V HA 0.124 4.243 4.120 -0.001 0.000 0.269 133 V C 0.220 176.349 176.094 0.057 0.000 1.040 133 V CA -0.808 61.527 62.300 0.058 0.000 0.813 133 V CB -1.076 30.769 31.823 0.038 0.000 1.065 133 V HN 0.973 nan 8.190 nan 0.000 0.457 134 C N 4.628 123.974 119.300 0.077 0.000 0.666 134 C HA 0.236 4.695 4.460 -0.001 0.000 0.543 134 C C 1.729 176.746 174.990 0.046 0.000 1.195 134 C CA 0.484 59.543 59.018 0.069 0.000 2.021 134 C CB -2.438 25.338 27.740 0.060 0.000 3.550 134 C HN 2.267 nan 8.230 nan 0.000 0.559 135 G N 2.757 111.583 108.800 0.043 0.000 2.284 135 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.216 135 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.216 135 G C 1.149 176.063 174.900 0.023 0.000 1.009 135 G CA 0.622 45.740 45.100 0.030 0.000 0.625 135 G HN 1.957 nan 8.290 nan 0.000 0.501 136 G N 0.277 109.090 108.800 0.023 0.000 2.615 136 G HA2 0.280 4.239 3.960 -0.001 0.000 0.213 136 G HA3 0.280 4.239 3.960 -0.001 0.000 0.213 136 G C 0.623 175.528 174.900 0.009 0.000 1.135 136 G CA 1.924 47.032 45.100 0.014 0.000 0.772 136 G HN 0.853 nan 8.290 nan 0.000 0.542 137 T N -0.315 114.245 114.554 0.011 0.000 2.885 137 T HA 0.515 4.864 4.350 -0.001 0.000 0.285 137 T C 0.543 175.248 174.700 0.009 0.000 1.019 137 T CA -0.539 61.564 62.100 0.005 0.000 1.010 137 T CB 2.157 71.023 68.868 -0.003 0.000 1.022 137 T HN 0.005 nan 8.240 nan 0.000 0.466 138 T N 0.987 115.545 114.554 0.007 0.000 4.510 138 T HA 0.458 4.807 4.350 -0.001 0.000 0.300 138 T C 1.413 176.118 174.700 0.008 0.000 1.079 138 T CA -0.102 62.003 62.100 0.008 0.000 1.123 138 T CB -0.517 68.355 68.868 0.008 0.000 2.102 138 T HN 0.714 nan 8.240 nan 0.000 0.438 139 G N -0.179 108.626 108.800 0.008 0.000 2.466 139 G HA2 0.279 4.238 3.960 -0.001 0.000 0.279 139 G HA3 0.279 4.238 3.960 -0.001 0.000 0.279 139 G C 0.225 175.127 174.900 0.004 0.000 1.410 139 G CA 0.190 45.294 45.100 0.007 0.000 1.065 139 G HN 0.840 nan 8.290 nan 0.000 0.547 140 S N -1.578 114.123 115.700 0.002 0.000 3.533 140 S HA -0.250 4.220 4.470 -0.001 0.000 0.347 140 S C 1.458 176.053 174.600 -0.008 0.000 1.101 140 S CA 1.331 59.528 58.200 -0.005 0.000 1.009 140 S CB -1.695 61.501 63.200 -0.007 0.000 0.916 140 S HN 1.680 nan 8.310 nan 0.000 0.496 141 S N -2.298 113.403 115.700 0.002 0.000 4.158 141 S HA -0.284 4.186 4.470 -0.001 0.000 0.542 141 S C 0.449 175.055 174.600 0.010 0.000 1.865 141 S CA 1.338 59.544 58.200 0.011 0.000 4.248 141 S CB -0.578 62.630 63.200 0.013 0.000 0.232 141 S HN 1.218 nan 8.310 nan 0.000 0.455 142 V N 1.953 121.864 119.914 -0.005 0.000 2.876 142 V HA 0.719 4.838 4.120 -0.001 0.000 0.312 142 V C -0.404 175.629 176.094 -0.102 0.000 1.085 142 V CA -0.488 61.795 62.300 -0.028 0.000 0.945 142 V CB 2.134 33.971 31.823 0.024 0.000 1.017 142 V HN 0.690 nan 8.190 nan 0.000 0.428 143 T N 4.812 119.288 114.554 -0.131 0.000 2.848 143 T HA 0.730 5.079 4.350 -0.001 0.000 0.285 143 T C -0.652 173.906 174.700 -0.237 0.000 0.995 143 T CA -0.341 61.660 62.100 -0.165 0.000 0.970 143 T CB 1.164 69.984 68.868 -0.080 0.000 0.976 143 T HN 0.407 nan 8.240 nan 0.000 0.441 144 L N 1.503 122.536 121.223 -0.317 0.000 2.286 144 L HA 0.982 5.322 4.340 -0.001 0.000 0.265 144 L C 0.620 177.408 176.870 -0.136 0.000 1.012 144 L CA -1.070 53.575 54.840 -0.326 0.000 0.818 144 L CB 1.939 43.689 42.059 -0.516 0.000 1.337 144 L HN 0.786 nan 8.230 nan 0.000 0.438 145 G N -0.992 107.826 108.800 0.030 0.000 2.725 145 G HA2 0.568 4.527 3.960 -0.001 0.000 0.288 145 G HA3 0.568 4.527 3.960 -0.001 0.000 0.288 145 G C -2.159 172.940 174.900 0.332 0.000 1.399 145 G CA -0.423 44.804 45.100 0.211 0.000 0.859 145 G HN 0.654 nan 8.290 nan 0.000 0.479 146 c N 0.943 119.733 118.600 0.316 0.000 2.705 146 c HA 0.633 5.203 4.570 -0.001 0.000 0.369 146 c C -1.062 173.116 174.090 0.146 0.000 1.069 146 c CA -0.753 55.687 56.329 0.185 0.000 1.260 146 c CB -0.053 42.468 42.510 0.019 0.000 1.764 146 c HN 0.842 nan 8.230 nan 0.000 0.469 147 L N 6.901 128.213 121.223 0.148 0.000 2.289 147 L HA 0.785 5.124 4.340 -0.001 0.000 0.285 147 L C -0.591 176.346 176.870 0.111 0.000 1.049 147 L CA 0.148 55.084 54.840 0.160 0.000 0.804 147 L CB 1.654 43.845 42.059 0.220 0.000 1.195 147 L HN 0.526 nan 8.230 nan 0.000 0.428 148 V N 5.756 125.735 119.914 0.107 0.000 2.326 148 V HA 0.460 4.579 4.120 -0.001 0.000 0.281 148 V C -0.058 176.126 176.094 0.150 0.000 1.015 148 V CA -0.747 61.600 62.300 0.079 0.000 0.823 148 V CB 0.852 32.733 31.823 0.097 0.000 1.009 148 V HN 0.687 nan 8.190 nan 0.000 0.436 149 K N 2.654 123.109 120.400 0.092 0.000 2.207 149 K HA 0.649 4.968 4.320 -0.001 0.000 0.255 149 K C 0.736 177.389 176.600 0.089 0.000 0.941 149 K CA -0.275 56.082 56.287 0.117 0.000 0.825 149 K CB 1.946 34.569 32.500 0.205 0.000 1.119 149 K HN 0.946 nan 8.250 nan 0.000 0.430 150 G N 2.872 111.691 108.800 0.032 0.000 2.370 150 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.295 150 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.295 150 G C -0.794 174.142 174.900 0.059 0.000 1.045 150 G CA 0.546 45.652 45.100 0.011 0.000 1.199 150 G HN 0.597 nan 8.290 nan 0.000 0.513 151 Y N -1.688 118.629 120.300 0.028 0.000 2.499 151 Y HA 0.792 5.342 4.550 -0.001 0.000 0.347 151 Y C 0.493 176.519 175.900 0.209 0.000 0.987 151 Y CA -2.467 55.606 58.100 -0.044 0.000 1.044 151 Y CB 1.187 39.403 38.460 -0.406 0.000 1.245 151 Y HN 0.107 nan 8.280 nan 0.000 0.461 152 F N 2.603 122.727 119.950 0.290 0.000 2.243 152 F HA 0.515 5.042 4.527 -0.000 0.000 0.287 152 F C -2.142 173.983 175.800 0.542 0.000 1.067 152 F CA -1.050 57.146 58.000 0.326 0.000 1.304 152 F CB -0.643 38.464 39.000 0.178 0.000 1.087 152 F HN 0.368 nan 8.300 nan 0.000 0.513 153 P HA 0.072 nan 4.420 nan 0.000 0.282 153 P C 0.465 177.851 177.300 0.144 0.000 1.274 153 P CA 0.325 63.368 63.100 -0.095 0.000 0.770 153 P CB 0.765 32.471 31.700 0.010 0.000 0.867 154 E N 3.808 123.925 120.200 -0.139 0.000 2.208 154 E HA -0.175 4.175 4.350 -0.001 0.000 0.202 154 E C -1.108 175.436 176.600 -0.093 0.000 1.014 154 E CA 0.863 57.090 56.400 -0.289 0.000 0.819 154 E CB -1.081 28.318 29.700 -0.501 0.000 0.735 154 E HN 0.486 nan 8.360 nan 0.000 0.469 155 P HA 0.046 nan 4.420 nan 0.000 0.271 155 P C -1.325 175.902 177.300 -0.121 0.000 1.233 155 P CA 0.265 63.307 63.100 -0.097 0.000 0.764 155 P CB 1.280 32.922 31.700 -0.097 0.000 0.825 156 V N 3.585 123.395 119.914 -0.173 0.000 2.808 156 V HA 0.346 4.465 4.120 -0.001 0.000 0.308 156 V C -0.257 175.748 176.094 -0.149 0.000 1.099 156 V CA -0.434 61.730 62.300 -0.227 0.000 0.920 156 V CB 2.679 34.221 31.823 -0.468 0.000 1.014 156 V HN 0.396 nan 8.190 nan 0.000 0.425 157 T N 6.363 120.839 114.554 -0.131 0.000 2.771 157 T HA 0.576 4.926 4.350 -0.001 0.000 0.281 157 T C -0.847 173.775 174.700 -0.129 0.000 0.982 157 T CA -0.341 61.694 62.100 -0.107 0.000 0.978 157 T CB 1.186 70.001 68.868 -0.088 0.000 0.930 157 T HN 0.339 nan 8.240 nan 0.000 0.447 158 L N 4.832 125.977 121.223 -0.129 0.000 2.362 158 L HA 0.771 5.111 4.340 -0.001 0.000 0.275 158 L C -0.270 176.479 176.870 -0.202 0.000 0.998 158 L CA -0.255 54.470 54.840 -0.192 0.000 0.820 158 L CB 1.373 43.329 42.059 -0.172 0.000 1.270 158 L HN 0.937 nan 8.230 nan 0.000 0.415 159 T N 0.227 114.602 114.554 -0.298 0.000 2.843 159 T HA 0.582 4.931 4.350 -0.001 0.000 0.302 159 T C -1.414 173.058 174.700 -0.381 0.000 1.232 159 T CA -0.645 61.321 62.100 -0.223 0.000 1.009 159 T CB 1.320 70.137 68.868 -0.085 0.000 1.254 159 T HN 0.505 nan 8.240 nan 0.000 0.504 160 W N 1.199 122.489 121.300 -0.016 0.000 2.471 160 W HA 0.580 5.239 4.660 -0.001 0.000 0.318 160 W C 0.048 176.564 176.519 -0.004 0.000 1.034 160 W CA -0.330 57.008 57.345 -0.011 0.000 1.224 160 W CB 0.831 30.279 29.460 -0.020 0.000 1.335 160 W HN 0.834 nan 8.180 nan 0.000 0.452 161 N N 1.967 120.785 118.700 0.196 0.000 2.740 161 N HA -0.245 4.495 4.740 -0.001 0.000 0.248 161 N C 0.373 175.929 175.510 0.076 0.000 1.062 161 N CA 1.565 54.693 53.050 0.129 0.000 0.704 161 N CB -1.698 36.874 38.487 0.141 0.000 0.968 161 N HN 0.534 nan 8.380 nan 0.000 0.547 162 S N -3.595 112.129 115.700 0.041 0.000 3.270 162 S HA -0.200 4.270 4.470 -0.001 0.000 0.293 162 S C 1.422 176.037 174.600 0.025 0.000 1.278 162 S CA 2.027 60.238 58.200 0.018 0.000 1.038 162 S CB -1.433 61.777 63.200 0.017 0.000 1.218 162 S HN 1.712 nan 8.310 nan 0.000 0.659 163 G N -0.752 108.078 108.800 0.049 0.000 2.316 163 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.203 163 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.203 163 G C 0.745 175.678 174.900 0.056 0.000 0.999 163 G CA 0.496 45.626 45.100 0.049 0.000 0.649 163 G HN 0.920 nan 8.290 nan 0.000 0.489 164 S N -0.445 115.289 115.700 0.057 0.000 2.440 164 S HA 0.085 4.554 4.470 -0.001 0.000 0.238 164 S C 0.775 175.406 174.600 0.052 0.000 1.010 164 S CA 1.318 59.547 58.200 0.048 0.000 0.972 164 S CB 0.100 63.329 63.200 0.048 0.000 0.774 164 S HN 0.795 nan 8.310 nan 0.000 0.501 165 L N 1.856 123.129 121.223 0.083 0.000 2.337 165 L HA 0.456 4.795 4.340 -0.001 0.000 0.269 165 L C 0.358 177.272 176.870 0.075 0.000 1.018 165 L CA -0.102 54.778 54.840 0.067 0.000 0.876 165 L CB 0.774 42.888 42.059 0.092 0.000 1.236 165 L HN 0.022 nan 8.230 nan 0.000 0.436 166 S N -0.088 115.626 115.700 0.024 0.000 2.589 166 S HA 0.163 4.632 4.470 -0.001 0.000 0.235 166 S C 0.509 175.083 174.600 -0.042 0.000 1.051 166 S CA 0.129 58.339 58.200 0.017 0.000 0.978 166 S CB -0.004 63.207 63.200 0.019 0.000 0.929 166 S HN 0.600 nan 8.310 nan 0.000 0.523 167 S N 1.573 117.235 115.700 -0.063 0.000 2.499 167 S HA 0.605 5.075 4.470 -0.001 0.000 0.275 167 S C 1.067 175.576 174.600 -0.152 0.000 1.257 167 S CA 0.024 58.169 58.200 -0.092 0.000 1.050 167 S CB 0.656 63.816 63.200 -0.066 0.000 0.937 167 S HN 1.275 nan 8.310 nan 0.000 0.490 168 G N 1.343 110.026 108.800 -0.195 0.000 2.132 168 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.228 168 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.228 168 G C -0.115 174.554 174.900 -0.384 0.000 1.000 168 G CA -0.082 44.857 45.100 -0.269 0.000 0.693 168 G HN 0.950 nan 8.290 nan 0.000 0.515 169 V N -0.441 119.248 119.914 -0.375 0.000 2.834 169 V HA 0.771 4.890 4.120 -0.001 0.000 0.313 169 V C 0.213 176.050 176.094 -0.429 0.000 1.060 169 V CA -0.653 61.460 62.300 -0.312 0.000 0.989 169 V CB 1.806 33.581 31.823 -0.080 0.000 1.041 169 V HN 0.417 nan 8.190 nan 0.000 0.459 170 H N 0.096 119.126 119.070 -0.067 0.000 3.277 170 H HA 0.395 4.950 4.556 -0.001 0.000 0.329 170 H C -0.854 174.269 175.328 -0.342 0.000 1.034 170 H CA -0.419 55.471 56.048 -0.264 0.000 1.530 170 H CB 1.511 31.065 29.762 -0.348 0.000 1.837 170 H HN 0.650 nan 8.280 nan 0.000 0.493 171 T N 4.129 118.570 114.554 -0.188 0.000 2.767 171 T HA 0.304 4.653 4.350 -0.001 0.000 0.284 171 T C -0.289 174.247 174.700 -0.273 0.000 0.973 171 T CA -0.571 61.473 62.100 -0.094 0.000 0.996 171 T CB 0.328 69.208 68.868 0.020 0.000 0.927 171 T HN 0.175 nan 8.240 nan 0.000 0.456 172 F N 3.066 123.075 119.950 0.098 0.000 2.385 172 F HA 0.435 4.962 4.527 -0.001 0.000 0.336 172 F C -1.742 174.095 175.800 0.061 0.000 1.100 172 F CA -2.677 55.364 58.000 0.068 0.000 1.116 172 F CB -0.138 38.898 39.000 0.059 0.000 1.166 172 F HN 0.330 nan 8.300 nan 0.000 0.511 173 P HA 0.083 nan 4.420 nan 0.000 0.266 173 P C -0.857 176.533 177.300 0.150 0.000 1.186 173 P CA -0.087 63.090 63.100 0.130 0.000 0.767 173 P CB 0.411 32.176 31.700 0.109 0.000 0.820 174 A N 2.532 125.419 122.820 0.112 0.000 2.340 174 A HA 0.491 4.810 4.320 -0.001 0.000 0.268 174 A C -0.226 177.461 177.584 0.172 0.000 1.100 174 A CA -0.223 51.892 52.037 0.131 0.000 0.803 174 A CB 0.270 19.306 19.000 0.059 0.000 1.043 174 A HN 0.361 nan 8.150 nan 0.000 0.488 175 V N 1.855 121.886 119.914 0.196 0.000 2.960 175 V HA 0.412 4.531 4.120 -0.001 0.000 0.315 175 V C -0.566 175.630 176.094 0.169 0.000 1.087 175 V CA -0.689 61.716 62.300 0.174 0.000 0.982 175 V CB 1.763 33.639 31.823 0.088 0.000 1.039 175 V HN 0.801 nan 8.190 nan 0.000 0.437 176 L N 3.461 124.704 121.223 0.033 0.000 2.259 176 L HA 0.432 4.772 4.340 -0.001 0.000 0.288 176 L C 0.461 177.244 176.870 -0.145 0.000 1.051 176 L CA -0.014 54.696 54.840 -0.218 0.000 0.824 176 L CB 1.070 42.961 42.059 -0.279 0.000 1.206 176 L HN 0.841 nan 8.230 nan 0.000 0.429 177 Q N 2.860 122.572 119.800 -0.146 0.000 2.844 177 Q HA 0.402 4.741 4.340 -0.001 0.000 0.235 177 Q C -0.125 175.815 176.000 -0.100 0.000 1.336 177 Q CA -0.127 55.621 55.803 -0.091 0.000 1.026 177 Q CB 0.039 28.739 28.738 -0.062 0.000 1.513 177 Q HN 0.573 nan 8.270 nan 0.000 0.577 178 S N 1.954 117.596 115.700 -0.097 0.000 3.312 178 S HA -0.107 4.363 4.470 -0.001 0.000 0.423 178 S C 1.131 175.662 174.600 -0.115 0.000 0.840 178 S CA 0.694 58.840 58.200 -0.090 0.000 1.357 178 S CB -1.549 61.613 63.200 -0.064 0.000 0.969 178 S HN 1.585 nan 8.310 nan 0.000 0.641 179 G N 0.733 109.447 108.800 -0.143 0.000 2.267 179 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.257 179 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.257 179 G C 0.042 174.864 174.900 -0.130 0.000 0.998 179 G CA 0.528 45.522 45.100 -0.175 0.000 0.620 179 G HN 0.780 nan 8.290 nan 0.000 0.529 180 L N -1.351 119.775 121.223 -0.162 0.000 2.283 180 L HA 0.807 5.146 4.340 -0.001 0.000 0.259 180 L C -0.258 176.383 176.870 -0.382 0.000 1.027 180 L CA -1.529 53.218 54.840 -0.154 0.000 0.828 180 L CB 1.580 43.592 42.059 -0.078 0.000 1.380 180 L HN 0.041 nan 8.230 nan 0.000 0.425 181 Y N -0.958 119.123 120.300 -0.365 0.000 2.549 181 Y HA 0.627 5.177 4.550 -0.000 0.000 0.339 181 Y C -0.123 175.409 175.900 -0.613 0.000 1.053 181 Y CA -0.619 57.133 58.100 -0.581 0.000 1.105 181 Y CB 2.483 40.343 38.460 -0.999 0.000 1.258 181 Y HN 0.369 nan 8.280 nan 0.000 0.478 182 T N 3.129 117.610 114.554 -0.121 0.000 2.933 182 T HA 0.681 5.031 4.350 -0.001 0.000 0.305 182 T C -1.576 173.196 174.700 0.120 0.000 1.092 182 T CA -0.685 61.419 62.100 0.007 0.000 1.008 182 T CB 1.806 70.695 68.868 0.034 0.000 1.102 182 T HN 0.603 nan 8.240 nan 0.000 0.469 183 L N 1.581 122.924 121.223 0.199 0.000 2.479 183 L HA 0.890 5.230 4.340 -0.001 0.000 0.255 183 L C -1.343 175.643 176.870 0.194 0.000 1.026 183 L CA -0.442 54.527 54.840 0.216 0.000 0.842 183 L CB 2.177 44.392 42.059 0.261 0.000 1.444 183 L HN 0.913 nan 8.230 nan 0.000 0.409 184 S N 0.895 116.739 115.700 0.240 0.000 2.550 184 S HA 0.788 5.257 4.470 -0.001 0.000 0.270 184 S C -1.122 173.735 174.600 0.429 0.000 1.145 184 S CA -0.669 57.687 58.200 0.260 0.000 0.852 184 S CB 1.671 64.969 63.200 0.164 0.000 1.119 184 S HN 0.745 nan 8.310 nan 0.000 0.465 185 S N 0.650 116.589 115.700 0.398 0.000 2.569 185 S HA 0.883 5.352 4.470 -0.001 0.000 0.280 185 S C -0.977 173.941 174.600 0.530 0.000 1.111 185 S CA -0.268 58.221 58.200 0.480 0.000 0.887 185 S CB 1.523 64.973 63.200 0.417 0.000 1.095 185 S HN 1.569 nan 8.310 nan 0.000 0.476 186 S N 1.512 117.469 115.700 0.428 0.000 2.570 186 S HA 0.846 5.315 4.470 -0.001 0.000 0.286 186 S C -1.282 173.238 174.600 -0.133 0.000 1.099 186 S CA -0.756 57.558 58.200 0.190 0.000 0.913 186 S CB 1.577 64.918 63.200 0.236 0.000 1.085 186 S HN 1.026 nan 8.310 nan 0.000 0.480 187 V N 1.757 121.409 119.914 -0.437 0.000 2.569 187 V HA 0.606 4.726 4.120 -0.001 0.000 0.301 187 V C -0.980 174.868 176.094 -0.410 0.000 1.044 187 V CA -0.116 61.811 62.300 -0.623 0.000 0.874 187 V CB 1.958 33.030 31.823 -1.252 0.000 1.002 187 V HN 1.109 nan 8.190 nan 0.000 0.424 188 T N 6.936 121.321 114.554 -0.281 0.000 2.781 188 T HA 0.540 4.890 4.350 -0.001 0.000 0.305 188 T C -0.146 174.453 174.700 -0.168 0.000 1.001 188 T CA -0.142 61.847 62.100 -0.185 0.000 0.950 188 T CB 0.894 69.698 68.868 -0.106 0.000 0.955 188 T HN 0.894 nan 8.240 nan 0.000 0.471 189 V N 1.599 121.422 119.914 -0.152 0.000 3.093 189 V HA 0.810 4.929 4.120 -0.001 0.000 0.320 189 V C 0.499 176.570 176.094 -0.038 0.000 1.093 189 V CA -1.194 61.048 62.300 -0.095 0.000 1.016 189 V CB 1.168 32.940 31.823 -0.084 0.000 1.096 189 V HN 0.783 nan 8.190 nan 0.000 0.452 190 T N -0.286 114.261 114.554 -0.011 0.000 2.868 190 T HA 0.257 4.606 4.350 -0.001 0.000 0.292 190 T C 1.255 175.980 174.700 0.041 0.000 1.028 190 T CA 0.250 62.355 62.100 0.009 0.000 1.059 190 T CB 0.958 69.830 68.868 0.008 0.000 0.991 190 T HN 0.786 nan 8.240 nan 0.000 0.531 191 S N 1.606 117.332 115.700 0.043 0.000 2.365 191 S HA -0.141 4.328 4.470 -0.001 0.000 0.225 191 S C 2.063 176.705 174.600 0.070 0.000 1.039 191 S CA 1.631 59.869 58.200 0.064 0.000 1.033 191 S CB -0.600 62.627 63.200 0.045 0.000 0.887 191 S HN 0.826 nan 8.310 nan 0.000 0.447 192 S N 0.824 116.551 115.700 0.045 0.000 2.720 192 S HA 0.068 4.537 4.470 -0.001 0.000 0.222 192 S C 1.338 175.965 174.600 0.045 0.000 0.958 192 S CA 0.416 58.637 58.200 0.035 0.000 0.943 192 S CB -0.243 62.969 63.200 0.020 0.000 0.779 192 S HN 0.513 nan 8.310 nan 0.000 0.526 193 T N 0.321 114.920 114.554 0.076 0.000 3.021 193 T HA 0.038 4.388 4.350 -0.001 0.000 0.245 193 T C 1.219 176.017 174.700 0.163 0.000 1.028 193 T CA 0.035 62.190 62.100 0.092 0.000 1.139 193 T CB -0.101 68.812 68.868 0.075 0.000 0.884 193 T HN 0.581 nan 8.240 nan 0.000 0.457 194 W N 3.191 124.483 121.300 -0.014 0.000 2.084 194 W HA -0.002 4.657 4.660 -0.001 0.000 0.305 194 W C -1.653 174.869 176.519 0.005 0.000 1.071 194 W CA 0.958 58.299 57.345 -0.007 0.000 1.106 194 W CB -1.743 27.710 29.460 -0.011 0.000 1.179 194 W HN 0.103 nan 8.180 nan 0.000 0.468 195 P HA -0.215 nan 4.420 nan 0.000 0.216 195 P C 2.060 179.189 177.300 -0.284 0.000 1.154 195 P CA 3.265 65.927 63.100 -0.729 0.000 0.865 195 P CB -0.311 31.002 31.700 -0.645 0.000 0.789 196 S N -1.204 114.405 115.700 -0.151 0.000 2.372 196 S HA -0.198 4.271 4.470 -0.001 0.000 0.227 196 S C 1.256 175.836 174.600 -0.033 0.000 1.044 196 S CA 1.334 59.492 58.200 -0.069 0.000 1.050 196 S CB -0.533 62.651 63.200 -0.028 0.000 0.901 196 S HN 0.322 nan 8.310 nan 0.000 0.447 197 Q N -0.661 119.144 119.800 0.009 0.000 2.665 197 Q HA 0.470 4.809 4.340 -0.001 0.000 0.176 197 Q C -0.734 175.322 176.000 0.093 0.000 1.025 197 Q CA -0.442 55.393 55.803 0.052 0.000 0.953 197 Q CB 0.754 29.537 28.738 0.074 0.000 2.143 197 Q HN 0.139 nan 8.270 nan 0.000 0.464 198 T N 0.427 115.062 114.554 0.134 0.000 2.893 198 T HA 0.644 4.993 4.350 -0.001 0.000 0.293 198 T C -1.146 173.684 174.700 0.215 0.000 1.027 198 T CA -0.493 61.716 62.100 0.181 0.000 0.988 198 T CB 1.025 69.967 68.868 0.124 0.000 1.043 198 T HN 0.222 nan 8.240 nan 0.000 0.461 199 I N 2.120 122.858 120.570 0.280 0.000 2.533 199 I HA 0.576 4.746 4.170 -0.001 0.000 0.290 199 I C -0.339 175.958 176.117 0.299 0.000 1.056 199 I CA -0.173 61.285 61.300 0.263 0.000 1.057 199 I CB 2.529 40.627 38.000 0.163 0.000 1.240 199 I HN 0.661 nan 8.210 nan 0.000 0.423 200 T N 3.881 118.625 114.554 0.316 0.000 2.971 200 T HA 0.381 4.731 4.350 -0.001 0.000 0.304 200 T C -0.711 174.045 174.700 0.094 0.000 1.038 200 T CA -0.634 61.588 62.100 0.202 0.000 1.007 200 T CB 1.077 70.012 68.868 0.112 0.000 1.055 200 T HN 0.704 nan 8.240 nan 0.000 0.451 201 c N 2.621 121.126 118.600 -0.159 0.000 2.369 201 c HA 0.750 5.319 4.570 -0.001 0.000 0.358 201 c C 0.085 173.960 174.090 -0.358 0.000 1.274 201 c CA -1.119 54.814 56.329 -0.660 0.000 1.935 201 c CB -1.177 40.703 42.510 -1.049 0.000 2.431 201 c HN 0.867 nan 8.230 nan 0.000 0.545 202 N N 1.423 119.909 118.700 -0.356 0.000 2.408 202 N HA 0.709 5.448 4.740 -0.001 0.000 0.280 202 N C -0.962 174.411 175.510 -0.229 0.000 1.002 202 N CA -0.432 52.491 53.050 -0.212 0.000 0.907 202 N CB 1.856 40.257 38.487 -0.142 0.000 1.161 202 N HN 0.685 nan 8.380 nan 0.000 0.488 203 V N 0.422 120.231 119.914 -0.174 0.000 2.789 203 V HA 0.923 5.042 4.120 -0.001 0.000 0.311 203 V C -0.714 175.310 176.094 -0.117 0.000 1.073 203 V CA -0.931 61.272 62.300 -0.162 0.000 0.921 203 V CB 1.718 33.440 31.823 -0.168 0.000 1.009 203 V HN 0.771 nan 8.190 nan 0.000 0.426 204 A N 1.852 124.607 122.820 -0.107 0.000 2.437 204 A HA 0.675 4.995 4.320 -0.001 0.000 0.293 204 A C -1.191 176.363 177.584 -0.050 0.000 1.038 204 A CA -0.489 51.506 52.037 -0.070 0.000 0.708 204 A CB 1.256 20.214 19.000 -0.070 0.000 1.251 204 A HN 1.006 nan 8.150 nan 0.000 0.409 205 H N 5.656 124.636 119.070 -0.149 0.000 2.595 205 H HA 0.307 4.863 4.556 -0.001 0.000 0.313 205 H C -1.842 173.422 175.328 -0.107 0.000 1.023 205 H CA -2.059 53.886 56.048 -0.173 0.000 1.218 205 H CB 1.919 31.578 29.762 -0.170 0.000 1.403 205 H HN 0.477 nan 8.280 nan 0.000 0.477 206 P HA -0.170 nan 4.420 nan 0.000 0.215 206 P C 1.112 178.207 177.300 -0.341 0.000 1.157 206 P CA 1.316 64.251 63.100 -0.276 0.000 0.868 206 P CB 0.114 31.688 31.700 -0.210 0.000 0.788 207 A N -0.034 122.429 122.820 -0.596 0.000 2.259 207 A HA 0.006 4.325 4.320 -0.001 0.000 0.212 207 A C 1.444 178.909 177.584 -0.199 0.000 1.178 207 A CA 1.391 53.207 52.037 -0.369 0.000 0.734 207 A CB -1.011 17.801 19.000 -0.313 0.000 0.774 207 A HN 0.427 nan 8.150 nan 0.000 0.481 208 S N -2.822 112.771 115.700 -0.180 0.000 3.022 208 S HA 0.236 4.706 4.470 -0.001 0.000 0.247 208 S C 0.243 174.846 174.600 0.004 0.000 0.845 208 S CA 0.446 58.649 58.200 0.005 0.000 1.104 208 S CB -0.929 62.369 63.200 0.164 0.000 1.228 208 S HN 0.575 nan 8.310 nan 0.000 0.532 209 S N 2.274 117.950 115.700 -0.040 0.000 3.311 209 S HA -0.154 4.316 4.470 -0.001 0.000 0.373 209 S C 0.502 175.098 174.600 -0.007 0.000 0.945 209 S CA 1.280 59.463 58.200 -0.027 0.000 1.238 209 S CB -2.079 61.110 63.200 -0.019 0.000 0.893 209 S HN 1.090 nan 8.310 nan 0.000 0.478 210 T N -0.522 114.036 114.554 0.007 0.000 2.824 210 T HA 0.661 5.010 4.350 -0.001 0.000 0.280 210 T C -0.495 174.200 174.700 -0.008 0.000 0.995 210 T CA -0.891 61.217 62.100 0.014 0.000 1.009 210 T CB 2.037 70.933 68.868 0.046 0.000 0.955 210 T HN 0.069 nan 8.240 nan 0.000 0.452 211 K N 3.291 123.679 120.400 -0.020 0.000 2.656 211 K HA 0.435 4.755 4.320 -0.001 0.000 0.241 211 K C -1.315 175.261 176.600 -0.039 0.000 0.967 211 K CA -0.475 55.791 56.287 -0.035 0.000 0.946 211 K CB 1.503 33.983 32.500 -0.032 0.000 1.164 211 K HN 0.636 nan 8.250 nan 0.000 0.459 212 V N 1.928 121.808 119.914 -0.056 0.000 2.834 212 V HA 0.523 4.643 4.120 -0.001 0.000 0.313 212 V C -0.359 175.693 176.094 -0.069 0.000 1.060 212 V CA -0.812 61.452 62.300 -0.060 0.000 0.989 212 V CB 1.867 33.643 31.823 -0.078 0.000 1.041 212 V HN 0.571 nan 8.190 nan 0.000 0.459 213 D N 1.495 121.862 120.400 -0.054 0.000 2.936 213 D HA 0.566 5.206 4.640 -0.001 0.000 0.238 213 D C -0.883 175.400 176.300 -0.028 0.000 1.248 213 D CA -0.556 53.414 54.000 -0.049 0.000 0.903 213 D CB 2.063 42.847 40.800 -0.027 0.000 1.544 213 D HN 0.359 nan 8.370 nan 0.000 0.543 214 K N 1.259 121.640 120.400 -0.032 0.000 2.535 214 K HA 0.300 4.619 4.320 -0.001 0.000 0.253 214 K C -0.660 175.976 176.600 0.059 0.000 0.953 214 K CA -0.647 55.647 56.287 0.012 0.000 0.863 214 K CB 1.494 33.995 32.500 0.002 0.000 1.111 214 K HN 0.112 nan 8.250 nan 0.000 0.431 215 K N 4.835 125.290 120.400 0.091 0.000 2.297 215 K HA 0.238 4.557 4.320 -0.001 0.000 0.286 215 K C -0.236 176.477 176.600 0.189 0.000 1.053 215 K CA -0.511 55.861 56.287 0.142 0.000 0.940 215 K CB 0.530 33.103 32.500 0.122 0.000 1.019 215 K HN 0.503 nan 8.250 nan 0.000 0.475 216 I N 5.353 126.077 120.570 0.257 0.000 2.372 216 I HA 0.068 4.237 4.170 -0.001 0.000 0.298 216 I C 0.257 176.661 176.117 0.478 0.000 1.137 216 I CA 0.199 61.677 61.300 0.297 0.000 1.314 216 I CB -0.103 38.003 38.000 0.176 0.000 1.444 216 I HN 0.532 nan 8.210 nan 0.000 0.541 217 E N 8.178 128.587 120.200 0.347 0.000 2.227 217 E HA 0.371 4.720 4.350 -0.001 0.000 0.282 217 E C -2.039 174.775 176.600 0.356 0.000 1.015 217 E CA -1.653 54.922 56.400 0.291 0.000 0.823 217 E CB 1.230 31.023 29.700 0.156 0.000 1.081 217 E HN 0.355 nan 8.360 nan 0.000 0.396 218 P HA 0.119 nan 4.420 nan 0.000 0.272 218 P C -0.140 177.245 177.300 0.142 0.000 1.230 218 P CA -0.090 63.145 63.100 0.224 0.000 0.788 218 P CB 1.165 32.725 31.700 -0.234 0.000 0.949 219 R N 0.000 120.594 120.500 0.157 0.000 2.786 219 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 219 R CA 0.000 56.158 56.100 0.097 0.000 0.921 219 R CB 0.000 30.358 30.300 0.097 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535