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 1q5q_1_M DATA FIRST_RESID 1 DATA SEQUENCE TTIVALTYKG GVLLAGDRRA TQGNLIASRD VEKVYVTDEY SAAGIAGTAG DATA SEQUENCE IAIELVRLFA VELEHYEKIE GVPLTFDGKA NRLASMVRGN LGAAMQGLAV DATA SEQUENCE VPLLVGYDLD ADDESRAGRI VSYDVVGGRY EERAGYHAVG SGSLFAKSAL DATA SEQUENCE KKIYSPDSDE ETALRAAIES LYDAADDDSA TGGPDLTRGI YPTAVTITQA DATA SEQUENCE GAVHVSEETT SELARRIVAE RTEQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.729 174.700 0.049 0.000 1.109 1 T CA 0.000 62.124 62.100 0.040 0.000 1.349 1 T CB 0.000 68.894 68.868 0.043 0.000 0.612 2 T N 2.493 117.077 114.554 0.051 0.000 3.071 2 T HA 0.663 5.013 4.350 0.000 0.000 0.311 2 T C -1.009 173.728 174.700 0.062 0.000 1.042 2 T CA -0.480 61.654 62.100 0.058 0.000 1.028 2 T CB 0.843 69.749 68.868 0.064 0.000 1.068 2 T HN 0.489 nan 8.240 nan 0.000 0.451 3 I N 2.632 123.242 120.570 0.067 0.000 2.498 3 I HA 0.676 4.846 4.170 0.000 0.000 0.290 3 I C -0.672 175.496 176.117 0.084 0.000 1.032 3 I CA -1.085 60.264 61.300 0.082 0.000 1.073 3 I CB 2.122 40.180 38.000 0.096 0.000 1.251 3 I HN 0.327 nan 8.210 nan 0.000 0.426 4 V N 5.690 125.662 119.914 0.096 0.000 2.769 4 V HA 0.922 5.042 4.120 0.000 0.000 0.312 4 V C -0.859 175.318 176.094 0.138 0.000 1.061 4 V CA -0.291 62.073 62.300 0.108 0.000 0.931 4 V CB 1.956 33.834 31.823 0.092 0.000 1.010 4 V HN 0.803 nan 8.190 nan 0.000 0.433 5 A N 5.984 128.904 122.820 0.167 0.000 2.374 5 A HA 0.910 5.230 4.320 0.000 0.000 0.305 5 A C -1.691 176.008 177.584 0.192 0.000 1.053 5 A CA -0.488 51.657 52.037 0.180 0.000 0.726 5 A CB 1.440 20.553 19.000 0.189 0.000 1.229 5 A HN 0.772 nan 8.150 nan 0.000 0.431 6 L N 0.956 122.307 121.223 0.213 0.000 2.408 6 L HA 0.616 4.956 4.340 0.000 0.000 0.268 6 L C 0.342 177.411 176.870 0.331 0.000 0.986 6 L CA 0.014 55.014 54.840 0.266 0.000 0.820 6 L CB 2.524 44.776 42.059 0.322 0.000 1.303 6 L HN 0.697 nan 8.230 nan 0.000 0.411 7 T N 2.138 116.889 114.554 0.329 0.000 2.875 7 T HA 0.694 5.044 4.350 0.000 0.000 0.284 7 T C -1.190 173.776 174.700 0.443 0.000 0.995 7 T CA -0.057 62.207 62.100 0.274 0.000 1.060 7 T CB 0.551 69.516 68.868 0.163 0.000 0.967 7 T HN 0.479 nan 8.240 nan 0.000 0.476 8 Y N 0.612 121.008 120.300 0.160 0.000 2.705 8 Y HA 0.616 5.166 4.550 0.000 0.000 0.332 8 Y C 0.913 176.864 175.900 0.085 0.000 1.221 8 Y CA -1.427 56.742 58.100 0.116 0.000 1.059 8 Y CB 0.525 39.042 38.460 0.096 0.000 1.298 8 Y HN 0.361 nan 8.280 nan 0.000 0.459 9 K N 1.127 121.656 120.400 0.215 0.000 2.013 9 K HA -0.161 4.159 4.320 0.000 0.000 0.225 9 K C 1.965 178.576 176.600 0.019 0.000 1.056 9 K CA 2.927 59.280 56.287 0.110 0.000 0.971 9 K CB -1.164 31.425 32.500 0.148 0.000 0.731 9 K HN 1.051 nan 8.250 nan 0.000 0.450 10 G N -1.730 107.112 108.800 0.070 0.000 2.545 10 G HA2 0.006 3.966 3.960 0.000 0.000 0.217 10 G HA3 0.006 3.966 3.960 0.000 0.000 0.217 10 G C 0.995 175.802 174.900 -0.154 0.000 1.218 10 G CA 1.400 46.500 45.100 -0.001 0.000 0.787 10 G HN 0.689 nan 8.290 nan 0.000 0.571 11 G N -1.711 106.639 108.800 -0.750 0.000 3.319 11 G HA2 0.521 4.481 3.960 0.000 0.000 0.158 11 G HA3 0.521 4.481 3.960 0.000 0.000 0.158 11 G C -1.095 173.396 174.900 -0.680 0.000 1.205 11 G CA 0.547 45.380 45.100 -0.444 0.000 1.252 11 G HN 1.088 nan 8.290 nan 0.000 0.668 12 V N -0.937 118.809 119.914 -0.281 0.000 3.159 12 V HA 0.912 5.032 4.120 0.000 0.000 0.308 12 V C -0.736 175.518 176.094 0.267 0.000 1.190 12 V CA -0.823 61.490 62.300 0.022 0.000 1.037 12 V CB 1.241 33.086 31.823 0.037 0.000 1.060 12 V HN 1.525 nan 8.190 nan 0.000 0.437 13 L N 0.063 121.474 121.223 0.313 0.000 2.403 13 L HA 0.933 5.273 4.340 0.000 0.000 0.253 13 L C -1.357 175.625 176.870 0.185 0.000 1.045 13 L CA -0.797 54.195 54.840 0.253 0.000 0.845 13 L CB 2.132 44.348 42.059 0.263 0.000 1.447 13 L HN 0.702 nan 8.230 nan 0.000 0.411 14 L N 0.990 122.301 121.223 0.147 0.000 2.431 14 L HA 0.967 5.307 4.340 0.000 0.000 0.266 14 L C -0.887 176.048 176.870 0.108 0.000 0.978 14 L CA -0.668 54.252 54.840 0.133 0.000 0.822 14 L CB 2.128 44.267 42.059 0.134 0.000 1.310 14 L HN 1.086 nan 8.230 nan 0.000 0.409 15 A N 1.878 124.760 122.820 0.103 0.000 2.486 15 A HA 0.942 5.262 4.320 0.000 0.000 0.300 15 A C -0.771 176.862 177.584 0.082 0.000 1.048 15 A CA -0.217 51.871 52.037 0.086 0.000 0.696 15 A CB 2.050 21.099 19.000 0.081 0.000 1.278 15 A HN 0.751 nan 8.150 nan 0.000 0.405 16 G N 0.885 109.728 108.800 0.071 0.000 2.690 16 G HA2 0.592 4.552 3.960 0.000 0.000 0.293 16 G HA3 0.592 4.552 3.960 0.000 0.000 0.293 16 G C -1.040 173.894 174.900 0.056 0.000 1.399 16 G CA -0.248 44.892 45.100 0.065 0.000 0.890 16 G HN 0.905 nan 8.290 nan 0.000 0.485 17 D N -0.511 119.919 120.400 0.050 0.000 2.414 17 D HA 0.206 4.846 4.640 0.000 0.000 0.251 17 D C 0.083 176.399 176.300 0.028 0.000 1.252 17 D CA -0.488 53.534 54.000 0.038 0.000 0.999 17 D CB 1.368 42.184 40.800 0.026 0.000 1.093 17 D HN 0.240 nan 8.370 nan 0.000 0.515 18 R N -0.694 119.814 120.500 0.014 0.000 2.476 18 R HA 0.143 4.483 4.340 0.000 0.000 0.276 18 R C 0.718 177.018 176.300 0.000 0.000 0.941 18 R CA -0.412 55.690 56.100 0.005 0.000 1.088 18 R CB -0.111 30.183 30.300 -0.009 0.000 1.216 18 R HN 0.484 nan 8.270 nan 0.000 0.533 19 R N 1.029 121.529 120.500 -0.000 0.000 2.490 19 R HA 0.522 4.862 4.340 0.000 0.000 0.278 19 R C -1.079 175.225 176.300 0.006 0.000 1.069 19 R CA -0.028 56.070 56.100 -0.004 0.000 1.080 19 R CB 0.947 31.240 30.300 -0.013 0.000 1.030 19 R HN 0.044 nan 8.270 nan 0.000 0.491 20 A N 2.307 125.130 122.820 0.004 0.000 2.381 20 A HA 0.469 4.789 4.320 0.000 0.000 0.299 20 A C -0.981 176.605 177.584 0.003 0.000 1.049 20 A CA -0.693 51.349 52.037 0.009 0.000 0.715 20 A CB 1.646 20.654 19.000 0.013 0.000 1.222 20 A HN 0.814 nan 8.150 nan 0.000 0.428 21 T N -0.480 114.077 114.554 0.005 0.000 2.907 21 T HA 0.673 5.023 4.350 0.000 0.000 0.292 21 T C -0.541 174.161 174.700 0.004 0.000 1.043 21 T CA -0.599 61.501 62.100 0.001 0.000 1.003 21 T CB 1.814 70.681 68.868 -0.001 0.000 1.084 21 T HN 0.633 nan 8.240 nan 0.000 0.483 22 Q N 1.254 121.055 119.800 0.002 0.000 2.607 22 Q HA 0.487 4.827 4.340 0.000 0.000 0.247 22 Q C 0.811 176.812 176.000 0.001 0.000 1.033 22 Q CA 0.243 56.048 55.803 0.003 0.000 0.769 22 Q CB -0.140 28.599 28.738 0.002 0.000 1.169 22 Q HN 1.313 nan 8.270 nan 0.000 0.508 23 G N 3.393 112.194 108.800 0.003 0.000 2.536 23 G HA2 -0.395 3.565 3.960 0.000 0.000 0.277 23 G HA3 -0.395 3.565 3.960 0.000 0.000 0.277 23 G C 0.488 175.387 174.900 -0.000 0.000 1.155 23 G CA 0.357 45.458 45.100 0.002 0.000 0.960 23 G HN 0.707 nan 8.290 nan 0.000 0.544 24 N N 1.002 119.701 118.700 -0.002 0.000 2.409 24 N HA 0.115 4.855 4.740 0.000 0.000 0.174 24 N C 1.335 176.841 175.510 -0.007 0.000 1.037 24 N CA 0.470 53.517 53.050 -0.005 0.000 0.898 24 N CB -0.032 38.452 38.487 -0.006 0.000 1.010 24 N HN 0.653 nan 8.380 nan 0.000 0.445 25 L N 1.597 122.817 121.223 -0.006 0.000 2.456 25 L HA 0.219 4.559 4.340 0.000 0.000 0.272 25 L C 0.475 177.341 176.870 -0.007 0.000 1.189 25 L CA -0.215 54.621 54.840 -0.007 0.000 0.846 25 L CB 0.764 42.820 42.059 -0.005 0.000 1.111 25 L HN -0.013 nan 8.230 nan 0.000 0.475 26 I N 2.296 122.860 120.570 -0.010 0.000 2.352 26 I HA 0.133 4.303 4.170 0.000 0.000 0.290 26 I C 0.887 176.999 176.117 -0.008 0.000 1.036 26 I CA 0.204 61.498 61.300 -0.011 0.000 1.336 26 I CB 1.640 39.630 38.000 -0.016 0.000 1.407 26 I HN 0.797 nan 8.210 nan 0.000 0.497 27 A N 4.190 127.007 122.820 -0.005 0.000 2.197 27 A HA 0.286 4.606 4.320 0.000 0.000 0.210 27 A C 0.752 178.335 177.584 -0.002 0.000 1.180 27 A CA 0.209 52.245 52.037 -0.002 0.000 0.846 27 A CB 0.405 19.405 19.000 0.002 0.000 0.884 27 A HN 0.586 nan 8.150 nan 0.000 0.487 28 S N -1.640 114.058 115.700 -0.004 0.000 2.537 28 S HA 0.549 5.019 4.470 0.000 0.000 0.271 28 S C -0.227 174.366 174.600 -0.011 0.000 1.148 28 S CA -0.641 57.557 58.200 -0.004 0.000 0.868 28 S CB 1.064 64.267 63.200 0.005 0.000 1.115 28 S HN 0.326 nan 8.310 nan 0.000 0.461 29 R N 0.892 121.382 120.500 -0.017 0.000 2.446 29 R HA 0.230 4.570 4.340 0.000 0.000 0.254 29 R C -0.600 175.681 176.300 -0.031 0.000 0.918 29 R CA 0.231 56.313 56.100 -0.029 0.000 1.069 29 R CB 0.323 30.600 30.300 -0.039 0.000 1.194 29 R HN 0.631 nan 8.270 nan 0.000 0.534 30 D N -0.276 120.113 120.400 -0.018 0.000 2.819 30 D HA 0.059 4.699 4.640 0.000 0.000 0.326 30 D C -0.210 176.089 176.300 -0.003 0.000 1.408 30 D CA -0.382 53.609 54.000 -0.016 0.000 0.811 30 D CB 0.056 40.845 40.800 -0.018 0.000 1.148 30 D HN -0.248 nan 8.370 nan 0.000 0.457 31 V N 0.896 120.814 119.914 0.006 0.000 2.655 31 V HA 0.077 4.197 4.120 0.000 0.000 0.300 31 V C 0.778 176.880 176.094 0.013 0.000 1.044 31 V CA 0.060 62.374 62.300 0.024 0.000 1.095 31 V CB 0.933 32.778 31.823 0.037 0.000 0.952 31 V HN 0.178 nan 8.190 nan 0.000 0.485 32 E N 4.541 124.748 120.200 0.012 0.000 2.115 32 E HA 0.276 4.626 4.350 0.000 0.000 0.282 32 E C 0.091 176.660 176.600 -0.051 0.000 0.987 32 E CA -0.283 56.062 56.400 -0.090 0.000 0.797 32 E CB 1.396 30.980 29.700 -0.193 0.000 1.086 32 E HN 0.578 nan 8.360 nan 0.000 0.397 33 K N 0.565 120.940 120.400 -0.041 0.000 2.374 33 K HA 0.132 4.452 4.320 0.000 0.000 0.202 33 K C 0.483 177.145 176.600 0.103 0.000 1.040 33 K CA 0.068 56.418 56.287 0.106 0.000 1.085 33 K CB 0.949 33.508 32.500 0.098 0.000 0.873 33 K HN 0.247 nan 8.250 nan 0.000 0.539 34 V N -0.971 118.869 119.914 -0.124 0.000 2.487 34 V HA 0.545 4.665 4.120 0.000 0.000 0.298 34 V C -1.270 174.699 176.094 -0.207 0.000 1.028 34 V CA -0.951 61.338 62.300 -0.017 0.000 0.860 34 V CB 0.395 32.234 31.823 0.027 0.000 0.991 34 V HN -0.005 nan 8.190 nan 0.000 0.427 35 Y N 2.241 122.626 120.300 0.142 0.000 2.462 35 Y HA 0.665 5.215 4.550 -0.000 0.000 0.346 35 Y C 0.145 176.123 175.900 0.131 0.000 0.976 35 Y CA -1.161 57.037 58.100 0.162 0.000 1.044 35 Y CB 2.323 40.867 38.460 0.140 0.000 1.230 35 Y HN 0.561 nan 8.280 nan 0.000 0.455 36 V N 2.587 122.642 119.914 0.234 0.000 2.470 36 V HA 0.050 4.170 4.120 0.000 0.000 0.276 36 V C 0.798 176.995 176.094 0.172 0.000 1.040 36 V CA 0.539 62.903 62.300 0.106 0.000 1.008 36 V CB 0.768 32.578 31.823 -0.023 0.000 0.990 36 V HN 1.078 nan 8.190 nan 0.000 0.477 37 T N 0.154 114.811 114.554 0.172 0.000 3.057 37 T HA 0.151 4.501 4.350 0.000 0.000 0.254 37 T C 0.258 174.973 174.700 0.024 0.000 1.094 37 T CA 0.512 62.694 62.100 0.136 0.000 1.088 37 T CB -0.005 69.019 68.868 0.260 0.000 0.934 37 T HN 0.823 nan 8.240 nan 0.000 0.497 38 D N -1.119 119.312 120.400 0.051 0.000 2.913 38 D HA 0.041 4.681 4.640 0.000 0.000 0.293 38 D C 0.386 176.705 176.300 0.031 0.000 1.238 38 D CA -0.608 53.414 54.000 0.037 0.000 0.738 38 D CB 0.280 41.099 40.800 0.032 0.000 1.254 38 D HN -0.216 nan 8.370 nan 0.000 0.429 39 E N -0.509 119.702 120.200 0.018 0.000 2.172 39 E HA -0.223 4.127 4.350 0.000 0.000 0.213 39 E C 0.283 176.650 176.600 -0.388 0.000 1.051 39 E CA 1.939 58.250 56.400 -0.149 0.000 0.860 39 E CB -0.261 29.438 29.700 -0.002 0.000 0.755 39 E HN 0.540 nan 8.360 nan 0.000 0.462 40 Y N -0.790 119.554 120.300 0.073 0.000 2.713 40 Y HA 0.217 4.767 4.550 0.000 0.000 0.269 40 Y C 0.104 176.094 175.900 0.150 0.000 1.106 40 Y CA -0.297 57.865 58.100 0.104 0.000 1.174 40 Y CB 0.650 39.193 38.460 0.139 0.000 1.186 40 Y HN -0.109 nan 8.280 nan 0.000 0.555 41 S N -0.231 115.602 115.700 0.223 0.000 2.547 41 S HA 0.950 5.420 4.470 0.000 0.000 0.270 41 S C -0.985 173.743 174.600 0.214 0.000 1.150 41 S CA -0.484 57.880 58.200 0.274 0.000 0.850 41 S CB 1.984 65.417 63.200 0.390 0.000 1.118 41 S HN 0.282 nan 8.310 nan 0.000 0.461 42 A N 0.606 123.574 122.820 0.246 0.000 2.594 42 A HA 1.040 5.360 4.320 0.000 0.000 0.291 42 A C -0.763 176.976 177.584 0.259 0.000 1.105 42 A CA -0.556 51.612 52.037 0.219 0.000 0.694 42 A CB 1.181 20.265 19.000 0.140 0.000 1.291 42 A HN 2.271 nan 8.150 nan 0.000 0.410 43 A N -0.280 122.693 122.820 0.256 0.000 2.520 43 A HA 0.851 5.171 4.320 0.000 0.000 0.298 43 A C -0.137 177.581 177.584 0.223 0.000 1.051 43 A CA 0.020 52.187 52.037 0.216 0.000 0.690 43 A CB 1.512 20.609 19.000 0.161 0.000 1.281 43 A HN 2.182 nan 8.150 nan 0.000 0.402 44 G N 0.196 109.102 108.800 0.176 0.000 2.448 44 G HA2 0.714 4.674 3.960 0.000 0.000 0.324 44 G HA3 0.714 4.674 3.960 0.000 0.000 0.324 44 G C -0.917 174.062 174.900 0.131 0.000 1.203 44 G CA -0.530 44.675 45.100 0.175 0.000 0.954 44 G HN 1.194 nan 8.290 nan 0.000 0.480 45 I N -0.660 119.992 120.570 0.136 0.000 2.582 45 I HA 0.828 4.998 4.170 0.000 0.000 0.292 45 I C 0.006 176.169 176.117 0.076 0.000 1.066 45 I CA -1.943 59.404 61.300 0.079 0.000 1.053 45 I CB 1.831 39.858 38.000 0.046 0.000 1.241 45 I HN 0.655 nan 8.210 nan 0.000 0.421 46 A N 3.306 126.159 122.820 0.055 0.000 2.374 46 A HA 1.063 5.383 4.320 0.000 0.000 0.317 46 A C 0.148 177.752 177.584 0.034 0.000 1.094 46 A CA -0.080 51.987 52.037 0.050 0.000 0.765 46 A CB 0.988 20.019 19.000 0.052 0.000 1.268 46 A HN 2.157 nan 8.150 nan 0.000 0.438 47 G N -0.345 108.474 108.800 0.030 0.000 2.384 47 G HA2 0.287 4.247 3.960 0.000 0.000 0.668 47 G HA3 0.287 4.247 3.960 0.000 0.000 0.668 47 G C -0.187 174.724 174.900 0.018 0.000 1.280 47 G CA -0.356 44.756 45.100 0.021 0.000 0.992 47 G HN 1.534 nan 8.290 nan 0.000 0.512 48 T N 1.429 115.989 114.554 0.011 0.000 2.393 48 T HA 0.268 4.618 4.350 0.000 0.000 0.225 48 T C 1.971 176.676 174.700 0.009 0.000 1.123 48 T CA 1.401 63.507 62.100 0.009 0.000 1.701 48 T CB 0.043 68.913 68.868 0.002 0.000 1.100 48 T HN 1.944 nan 8.240 nan 0.000 0.472 49 A N 4.186 127.017 122.820 0.018 0.000 1.958 49 A HA -0.068 4.252 4.320 0.000 0.000 0.221 49 A C 2.538 180.129 177.584 0.012 0.000 1.178 49 A CA 2.033 54.084 52.037 0.024 0.000 0.642 49 A CB -1.232 17.788 19.000 0.034 0.000 0.816 49 A HN 0.858 nan 8.150 nan 0.000 0.453 50 G N 0.162 108.966 108.800 0.007 0.000 2.553 50 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 50 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 50 G C 1.528 176.422 174.900 -0.010 0.000 1.195 50 G CA 1.355 46.455 45.100 0.000 0.000 0.779 50 G HN 0.519 nan 8.290 nan 0.000 0.577 51 I N 1.274 121.836 120.570 -0.013 0.000 2.233 51 I HA -0.087 4.083 4.170 0.000 0.000 0.243 51 I C 3.355 179.449 176.117 -0.038 0.000 1.093 51 I CA 0.854 62.140 61.300 -0.024 0.000 1.380 51 I CB -0.444 37.543 38.000 -0.022 0.000 1.067 51 I HN 0.259 nan 8.210 nan 0.000 0.413 52 A N 1.612 124.413 122.820 -0.032 0.000 1.873 52 A HA -0.226 4.094 4.320 0.000 0.000 0.218 52 A C 2.313 179.848 177.584 -0.081 0.000 1.193 52 A CA 1.866 53.877 52.037 -0.044 0.000 0.629 52 A CB -1.008 17.985 19.000 -0.011 0.000 0.826 52 A HN 0.394 nan 8.150 nan 0.000 0.447 53 I N -0.667 119.860 120.570 -0.071 0.000 2.226 53 I HA -0.203 3.967 4.170 0.000 0.000 0.245 53 I C 2.344 178.347 176.117 -0.190 0.000 1.100 53 I CA 1.339 62.545 61.300 -0.158 0.000 1.374 53 I CB -0.400 37.571 38.000 -0.049 0.000 1.057 53 I HN 0.300 nan 8.210 nan 0.000 0.413 54 E N 0.432 120.571 120.200 -0.102 0.000 2.274 54 E HA -0.145 4.205 4.350 0.000 0.000 0.194 54 E C 2.018 178.572 176.600 -0.077 0.000 0.996 54 E CA 0.726 57.076 56.400 -0.082 0.000 0.840 54 E CB -0.109 29.564 29.700 -0.046 0.000 0.772 54 E HN 0.326 nan 8.360 nan 0.000 0.491 55 L N 0.424 121.598 121.223 -0.083 0.000 2.044 55 L HA -0.055 4.285 4.340 0.000 0.000 0.205 55 L C 2.271 179.107 176.870 -0.058 0.000 1.075 55 L CA 1.310 56.108 54.840 -0.070 0.000 0.747 55 L CB -0.777 41.229 42.059 -0.088 0.000 0.903 55 L HN -0.040 nan 8.230 nan 0.000 0.435 56 V N -0.021 119.826 119.914 -0.112 0.000 2.626 56 V HA -0.229 3.891 4.120 0.000 0.000 0.252 56 V C 2.822 178.901 176.094 -0.025 0.000 1.067 56 V CA 1.909 64.167 62.300 -0.070 0.000 1.081 56 V CB -0.469 31.241 31.823 -0.188 0.000 0.686 56 V HN 0.650 nan 8.190 nan 0.000 0.468 57 R N -0.748 119.682 120.500 -0.117 0.000 2.073 57 R HA -0.101 4.239 4.340 0.000 0.000 0.229 57 R C 2.192 178.492 176.300 -0.000 0.000 1.120 57 R CA 1.928 57.983 56.100 -0.074 0.000 0.967 57 R CB -0.357 29.885 30.300 -0.097 0.000 0.862 57 R HN 0.497 nan 8.270 nan 0.000 0.436 58 L N 0.432 121.661 121.223 0.010 0.000 2.083 58 L HA -0.110 4.230 4.340 0.000 0.000 0.209 58 L C 1.924 178.843 176.870 0.082 0.000 1.083 58 L CA 1.553 56.410 54.840 0.028 0.000 0.752 58 L CB -0.770 41.299 42.059 0.016 0.000 0.899 58 L HN 0.184 nan 8.230 nan 0.000 0.433 59 F N 0.516 120.432 119.950 -0.057 0.000 2.095 59 F HA -0.251 4.276 4.527 0.000 0.000 0.298 59 F C 2.327 178.121 175.800 -0.009 0.000 1.104 59 F CA 1.614 59.587 58.000 -0.044 0.000 1.232 59 F CB -0.957 38.005 39.000 -0.063 0.000 0.987 59 F HN 0.155 nan 8.300 nan 0.000 0.475 60 A N -0.097 122.691 122.820 -0.054 0.000 1.883 60 A HA -0.159 4.161 4.320 0.000 0.000 0.217 60 A C 2.396 179.920 177.584 -0.100 0.000 1.186 60 A CA 2.210 54.166 52.037 -0.134 0.000 0.624 60 A CB -1.460 17.541 19.000 0.002 0.000 0.822 60 A HN 0.287 nan 8.150 nan 0.000 0.444 61 V N -0.066 119.829 119.914 -0.033 0.000 2.287 61 V HA -0.300 3.820 4.120 0.000 0.000 0.248 61 V C 2.540 178.640 176.094 0.010 0.000 1.053 61 V CA 2.433 64.733 62.300 -0.000 0.000 1.027 61 V CB -0.732 31.095 31.823 0.005 0.000 0.646 61 V HN 0.760 nan 8.190 nan 0.000 0.447 62 E N -0.251 119.935 120.200 -0.024 0.000 2.118 62 E HA -0.225 4.125 4.350 0.000 0.000 0.195 62 E C 2.234 178.843 176.600 0.015 0.000 0.992 62 E CA 1.345 57.748 56.400 0.004 0.000 0.804 62 E CB -0.109 29.593 29.700 0.004 0.000 0.741 62 E HN 0.558 nan 8.360 nan 0.000 0.458 63 L N 0.371 121.506 121.223 -0.147 0.000 2.056 63 L HA -0.164 4.176 4.340 0.000 0.000 0.207 63 L C 2.633 179.516 176.870 0.022 0.000 1.078 63 L CA 1.312 56.069 54.840 -0.139 0.000 0.749 63 L CB -0.362 41.500 42.059 -0.328 0.000 0.901 63 L HN 0.225 nan 8.230 nan 0.000 0.433 64 E N -0.982 119.230 120.200 0.019 0.000 2.152 64 E HA -0.244 4.106 4.350 0.000 0.000 0.192 64 E C 2.166 178.818 176.600 0.085 0.000 0.983 64 E CA 0.520 56.952 56.400 0.053 0.000 0.818 64 E CB 0.069 29.792 29.700 0.037 0.000 0.758 64 E HN 0.457 nan 8.360 nan 0.000 0.467 65 H N -0.546 118.541 119.070 0.029 0.000 2.357 65 H HA -0.179 4.377 4.556 -0.000 0.000 0.301 65 H C 1.851 177.206 175.328 0.044 0.000 1.082 65 H CA 1.691 57.755 56.048 0.028 0.000 1.342 65 H CB -0.190 29.588 29.762 0.027 0.000 1.389 65 H HN 0.277 nan 8.280 nan 0.000 0.511 66 Y N 1.744 122.077 120.300 0.055 0.000 2.128 66 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 66 Y C 2.867 178.737 175.900 -0.051 0.000 1.154 66 Y CA 2.292 60.397 58.100 0.008 0.000 1.149 66 Y CB -0.280 38.193 38.460 0.022 0.000 0.976 66 Y HN 0.314 nan 8.280 nan 0.000 0.505 67 E N 0.135 120.413 120.200 0.130 0.000 2.077 67 E HA -0.244 4.106 4.350 0.000 0.000 0.193 67 E C 2.024 178.580 176.600 -0.073 0.000 0.989 67 E CA 1.548 57.976 56.400 0.048 0.000 0.800 67 E CB -0.082 29.670 29.700 0.086 0.000 0.746 67 E HN 0.502 nan 8.360 nan 0.000 0.452 68 K N 0.076 120.414 120.400 -0.104 0.000 2.148 68 K HA -0.098 4.222 4.320 0.000 0.000 0.204 68 K C 2.136 178.616 176.600 -0.200 0.000 1.050 68 K CA 0.836 57.042 56.287 -0.135 0.000 0.942 68 K CB 0.075 32.496 32.500 -0.131 0.000 0.724 68 K HN 0.233 nan 8.250 nan 0.000 0.446 69 I N 1.368 121.754 120.570 -0.308 0.000 2.277 69 I HA -0.150 4.020 4.170 0.000 0.000 0.243 69 I C 1.878 177.830 176.117 -0.274 0.000 1.094 69 I CA 1.394 62.507 61.300 -0.311 0.000 1.393 69 I CB -0.588 37.179 38.000 -0.387 0.000 1.078 69 I HN 0.153 nan 8.210 nan 0.000 0.417 70 E N 0.327 120.307 120.200 -0.368 0.000 2.442 70 E HA 0.080 4.430 4.350 0.000 0.000 0.195 70 E C 1.644 178.144 176.600 -0.166 0.000 1.030 70 E CA 0.773 56.982 56.400 -0.319 0.000 0.869 70 E CB 0.168 29.538 29.700 -0.549 0.000 0.857 70 E HN 0.535 nan 8.360 nan 0.000 0.505 71 G N 0.974 109.697 108.800 -0.130 0.000 2.184 71 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 71 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 71 G C 0.249 175.136 174.900 -0.022 0.000 0.975 71 G CA 0.599 45.661 45.100 -0.063 0.000 0.642 71 G HN 0.185 nan 8.290 nan 0.000 0.536 72 V N 1.965 121.876 119.914 -0.006 0.000 2.808 72 V HA 0.603 4.723 4.120 0.000 0.000 0.308 72 V C -1.974 174.214 176.094 0.157 0.000 1.099 72 V CA -1.266 61.071 62.300 0.061 0.000 0.920 72 V CB 2.810 34.672 31.823 0.064 0.000 1.014 72 V HN 0.148 nan 8.190 nan 0.000 0.425 73 P HA 0.297 nan 4.420 nan 0.000 0.274 73 P C -0.484 176.912 177.300 0.162 0.000 1.246 73 P CA -0.307 62.897 63.100 0.174 0.000 0.795 73 P CB 1.256 33.025 31.700 0.114 0.000 1.006 74 L N 0.443 121.691 121.223 0.043 0.000 2.466 74 L HA 0.173 4.513 4.340 0.000 0.000 0.257 74 L C 1.357 178.206 176.870 -0.035 0.000 1.189 74 L CA -0.095 54.661 54.840 -0.140 0.000 0.813 74 L CB 0.085 41.919 42.059 -0.375 0.000 1.118 74 L HN 0.390 nan 8.230 nan 0.000 0.471 75 T N 0.506 115.033 114.554 -0.044 0.000 2.860 75 T HA -0.025 4.325 4.350 0.000 0.000 0.299 75 T C 0.754 175.482 174.700 0.048 0.000 1.045 75 T CA -0.183 61.927 62.100 0.017 0.000 1.071 75 T CB 0.502 69.371 68.868 0.002 0.000 0.985 75 T HN 0.424 nan 8.240 nan 0.000 0.537 76 F N 1.563 121.506 119.950 -0.011 0.000 2.102 76 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 76 F C 1.800 177.613 175.800 0.021 0.000 1.105 76 F CA 1.752 59.764 58.000 0.020 0.000 1.239 76 F CB -0.552 38.457 39.000 0.014 0.000 0.991 76 F HN 0.661 nan 8.300 nan 0.000 0.474 77 D N -0.222 120.128 120.400 -0.083 0.000 2.149 77 D HA -0.124 4.516 4.640 0.000 0.000 0.198 77 D C 2.466 178.651 176.300 -0.192 0.000 0.990 77 D CA 1.518 55.413 54.000 -0.175 0.000 0.839 77 D CB -0.688 40.083 40.800 -0.048 0.000 0.948 77 D HN 0.461 nan 8.370 nan 0.000 0.460 78 G N 0.566 109.280 108.800 -0.144 0.000 2.408 78 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 78 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 78 G C 1.432 176.242 174.900 -0.149 0.000 1.150 78 G CA 0.483 45.494 45.100 -0.148 0.000 0.776 78 G HN 0.215 nan 8.290 nan 0.000 0.542 79 K N 0.639 120.940 120.400 -0.165 0.000 2.097 79 K HA 0.105 4.425 4.320 0.000 0.000 0.205 79 K C 2.892 179.510 176.600 0.031 0.000 1.050 79 K CA 0.939 57.200 56.287 -0.044 0.000 0.938 79 K CB -0.172 32.314 32.500 -0.024 0.000 0.718 79 K HN 0.256 nan 8.250 nan 0.000 0.442 80 A N 1.789 124.472 122.820 -0.228 0.000 1.930 80 A HA -0.188 4.132 4.320 0.000 0.000 0.217 80 A C 1.969 179.547 177.584 -0.010 0.000 1.175 80 A CA 1.648 53.603 52.037 -0.137 0.000 0.627 80 A CB -0.526 18.271 19.000 -0.339 0.000 0.815 80 A HN 0.213 nan 8.150 nan 0.000 0.443 81 N N -0.406 118.254 118.700 -0.066 0.000 2.166 81 N HA -0.112 4.628 4.740 0.000 0.000 0.186 81 N C 1.839 177.349 175.510 -0.001 0.000 1.019 81 N CA 0.927 53.954 53.050 -0.038 0.000 0.856 81 N CB -0.269 38.180 38.487 -0.063 0.000 0.993 81 N HN 0.251 nan 8.380 nan 0.000 0.426 82 R N 0.362 120.878 120.500 0.028 0.000 2.092 82 R HA -0.011 4.329 4.340 0.000 0.000 0.231 82 R C 2.115 178.440 176.300 0.042 0.000 1.119 82 R CA 0.375 56.522 56.100 0.079 0.000 0.970 82 R CB -0.973 29.430 30.300 0.170 0.000 0.864 82 R HN 0.353 nan 8.270 nan 0.000 0.440 83 L N 0.265 121.442 121.223 -0.077 0.000 2.056 83 L HA -0.125 4.215 4.340 0.000 0.000 0.207 83 L C 2.302 178.978 176.870 -0.323 0.000 1.078 83 L CA 1.307 55.850 54.840 -0.496 0.000 0.749 83 L CB -0.446 41.053 42.059 -0.932 0.000 0.901 83 L HN 0.141 nan 8.230 nan 0.000 0.433 84 A N -1.022 121.770 122.820 -0.046 0.000 1.883 84 A HA -0.287 4.033 4.320 0.000 0.000 0.217 84 A C 2.483 180.056 177.584 -0.018 0.000 1.186 84 A CA 2.177 54.260 52.037 0.077 0.000 0.624 84 A CB -0.895 18.179 19.000 0.123 0.000 0.822 84 A HN 0.483 nan 8.150 nan 0.000 0.444 85 S N -0.865 114.820 115.700 -0.025 0.000 2.370 85 S HA -0.182 4.288 4.470 0.000 0.000 0.226 85 S C 2.092 176.669 174.600 -0.039 0.000 1.033 85 S CA 1.870 60.057 58.200 -0.022 0.000 1.011 85 S CB -0.449 62.747 63.200 -0.007 0.000 0.852 85 S HN 0.545 nan 8.310 nan 0.000 0.457 86 M N 0.338 119.896 119.600 -0.070 0.000 2.175 86 M HA -0.038 4.442 4.480 0.000 0.000 0.264 86 M C 2.098 178.339 176.300 -0.098 0.000 1.063 86 M CA 1.034 56.285 55.300 -0.082 0.000 1.119 86 M CB -0.403 32.133 32.600 -0.106 0.000 1.377 86 M HN 0.215 nan 8.290 nan 0.000 0.415 87 V N 0.160 119.994 119.914 -0.132 0.000 2.358 87 V HA -0.237 3.883 4.120 0.000 0.000 0.246 87 V C 2.380 178.447 176.094 -0.045 0.000 1.047 87 V CA 1.734 63.971 62.300 -0.105 0.000 1.035 87 V CB -0.768 30.986 31.823 -0.116 0.000 0.658 87 V HN 0.459 nan 8.190 nan 0.000 0.452 88 R N 0.424 120.907 120.500 -0.029 0.000 2.096 88 R HA -0.129 4.211 4.340 0.000 0.000 0.235 88 R C 2.134 178.425 176.300 -0.016 0.000 1.127 88 R CA 1.533 57.626 56.100 -0.012 0.000 0.968 88 R CB -0.590 29.706 30.300 -0.008 0.000 0.861 88 R HN 0.556 nan 8.270 nan 0.000 0.440 89 G N -0.593 108.192 108.800 -0.024 0.000 2.776 89 G HA2 -0.200 3.760 3.960 0.000 0.000 0.209 89 G HA3 -0.200 3.760 3.960 0.000 0.000 0.209 89 G C 0.875 175.762 174.900 -0.021 0.000 1.145 89 G CA 0.273 45.361 45.100 -0.020 0.000 0.791 89 G HN 0.341 nan 8.290 nan 0.000 0.530 90 N N -0.369 118.317 118.700 -0.024 0.000 2.184 90 N HA 0.183 4.923 4.740 0.000 0.000 0.206 90 N C 1.779 177.282 175.510 -0.013 0.000 1.151 90 N CA -0.338 52.699 53.050 -0.022 0.000 0.878 90 N CB -0.051 38.417 38.487 -0.033 0.000 1.014 90 N HN 0.146 nan 8.380 nan 0.000 0.512 91 L N -0.222 120.997 121.223 -0.008 0.000 2.043 91 L HA -0.141 4.199 4.340 0.000 0.000 0.212 91 L C 1.942 178.811 176.870 -0.001 0.000 1.075 91 L CA 1.902 56.741 54.840 -0.001 0.000 0.752 91 L CB -0.824 41.236 42.059 0.002 0.000 0.891 91 L HN 0.375 nan 8.230 nan 0.000 0.432 92 G N -0.917 107.881 108.800 -0.003 0.000 2.480 92 G HA2 -0.343 3.617 3.960 0.000 0.000 0.216 92 G HA3 -0.343 3.617 3.960 0.000 0.000 0.216 92 G C 1.658 176.556 174.900 -0.003 0.000 1.200 92 G CA 0.974 46.072 45.100 -0.003 0.000 0.782 92 G HN 0.569 nan 8.290 nan 0.000 0.554 93 A N 1.149 123.966 122.820 -0.005 0.000 1.908 93 A HA 0.186 4.506 4.320 0.000 0.000 0.218 93 A C 2.847 180.429 177.584 -0.003 0.000 1.181 93 A CA 2.538 54.572 52.037 -0.005 0.000 0.627 93 A CB -0.911 18.084 19.000 -0.008 0.000 0.818 93 A HN 0.970 nan 8.150 nan 0.000 0.445 94 A N -0.478 122.341 122.820 -0.002 0.000 1.940 94 A HA -0.162 4.158 4.320 0.000 0.000 0.219 94 A C 2.157 179.743 177.584 0.003 0.000 1.176 94 A CA 1.847 53.885 52.037 0.001 0.000 0.631 94 A CB -0.587 18.415 19.000 0.004 0.000 0.814 94 A HN 0.555 nan 8.150 nan 0.000 0.446 95 M N -0.836 118.766 119.600 0.003 0.000 2.630 95 M HA -0.084 4.396 4.480 0.000 0.000 0.254 95 M C 1.185 177.486 176.300 0.002 0.000 1.092 95 M CA 0.857 56.159 55.300 0.003 0.000 1.087 95 M CB -0.068 32.534 32.600 0.003 0.000 1.453 95 M HN 0.472 nan 8.290 nan 0.000 0.509 96 Q N -0.631 119.170 119.800 0.001 0.000 2.179 96 Q HA 0.250 4.590 4.340 0.000 0.000 0.213 96 Q C 1.045 177.046 176.000 0.002 0.000 0.833 96 Q CA 0.272 56.076 55.803 0.001 0.000 0.990 96 Q CB 1.112 29.850 28.738 0.000 0.000 1.132 96 Q HN 0.644 nan 8.270 nan 0.000 0.493 97 G N 0.594 109.395 108.800 0.003 0.000 2.194 97 G HA2 -0.192 3.768 3.960 0.000 0.000 0.236 97 G HA3 -0.192 3.768 3.960 0.000 0.000 0.236 97 G C 0.183 175.085 174.900 0.003 0.000 0.987 97 G CA -0.395 44.707 45.100 0.003 0.000 0.635 97 G HN 0.240 nan 8.290 nan 0.000 0.520 98 L N 1.740 122.964 121.223 0.001 0.000 2.990 98 L HA 0.692 5.032 4.340 0.000 0.000 0.231 98 L C 1.328 178.197 176.870 -0.002 0.000 1.341 98 L CA -0.098 54.742 54.840 -0.000 0.000 1.208 98 L CB -0.844 41.213 42.059 -0.003 0.000 1.571 98 L HN 0.529 nan 8.230 nan 0.000 0.453 99 A N 0.944 123.765 122.820 0.002 0.000 2.351 99 A HA 0.643 4.963 4.320 0.000 0.000 0.257 99 A C 0.135 177.719 177.584 0.000 0.000 1.087 99 A CA -0.239 51.799 52.037 0.002 0.000 0.798 99 A CB 0.989 19.994 19.000 0.008 0.000 1.033 99 A HN 0.284 nan 8.150 nan 0.000 0.488 100 V N -0.534 119.376 119.914 -0.006 0.000 2.808 100 V HA 0.794 4.914 4.120 0.000 0.000 0.308 100 V C -0.901 175.185 176.094 -0.013 0.000 1.099 100 V CA -0.700 61.593 62.300 -0.011 0.000 0.920 100 V CB 1.330 33.135 31.823 -0.031 0.000 1.014 100 V HN 0.753 nan 8.190 nan 0.000 0.425 101 V N 5.456 125.370 119.914 0.001 0.000 2.569 101 V HA 0.633 4.753 4.120 0.000 0.000 0.301 101 V C -2.385 173.717 176.094 0.013 0.000 1.044 101 V CA -1.068 61.243 62.300 0.019 0.000 0.874 101 V CB 2.352 34.216 31.823 0.067 0.000 1.002 101 V HN 0.960 nan 8.190 nan 0.000 0.424 102 P HA 0.548 nan 4.420 nan 0.000 0.285 102 P C -1.365 175.995 177.300 0.101 0.000 1.285 102 P CA -0.717 62.348 63.100 -0.059 0.000 0.854 102 P CB 2.692 34.217 31.700 -0.292 0.000 1.180 103 L N 1.681 122.986 121.223 0.137 0.000 2.406 103 L HA 0.430 4.770 4.340 0.000 0.000 0.272 103 L C -1.099 175.904 176.870 0.222 0.000 0.980 103 L CA -1.132 53.852 54.840 0.241 0.000 0.831 103 L CB 1.762 43.953 42.059 0.220 0.000 1.253 103 L HN 0.258 nan 8.230 nan 0.000 0.406 104 L N 6.510 127.916 121.223 0.304 0.000 2.317 104 L HA 0.750 5.090 4.340 0.000 0.000 0.281 104 L C -0.723 176.359 176.870 0.352 0.000 1.024 104 L CA -0.288 54.740 54.840 0.313 0.000 0.810 104 L CB 1.878 44.148 42.059 0.352 0.000 1.240 104 L HN 0.368 nan 8.230 nan 0.000 0.427 105 V N 1.496 121.614 119.914 0.340 0.000 3.040 105 V HA 1.118 5.238 4.120 0.000 0.000 0.312 105 V C -0.303 175.949 176.094 0.263 0.000 1.115 105 V CA 0.068 62.523 62.300 0.257 0.000 0.998 105 V CB 1.350 33.275 31.823 0.170 0.000 1.042 105 V HN 1.083 nan 8.190 nan 0.000 0.433 106 G N 0.637 109.416 108.800 -0.035 0.000 2.579 106 G HA2 0.478 4.438 3.960 0.000 0.000 0.292 106 G HA3 0.478 4.438 3.960 0.000 0.000 0.292 106 G C -2.447 172.305 174.900 -0.247 0.000 1.484 106 G CA -0.680 44.363 45.100 -0.095 0.000 0.813 106 G HN 1.319 nan 8.290 nan 0.000 0.515 107 Y N 1.686 121.922 120.300 -0.107 0.000 2.454 107 Y HA 0.455 5.005 4.550 0.000 0.000 0.345 107 Y C -0.016 175.809 175.900 -0.126 0.000 0.970 107 Y CA -0.763 57.285 58.100 -0.087 0.000 1.204 107 Y CB 1.306 39.831 38.460 0.109 0.000 1.122 107 Y HN 0.427 nan 8.280 nan 0.000 0.514 108 D N 6.425 126.536 120.400 -0.482 0.000 2.348 108 D HA 0.016 4.656 4.640 0.000 0.000 0.259 108 D C 0.898 177.047 176.300 -0.252 0.000 1.296 108 D CA 0.460 54.275 54.000 -0.308 0.000 0.931 108 D CB 0.608 41.223 40.800 -0.309 0.000 1.067 108 D HN 0.829 nan 8.370 nan 0.000 0.503 109 L N 2.496 123.652 121.223 -0.113 0.000 2.191 109 L HA -0.107 4.233 4.340 0.000 0.000 0.212 109 L C 1.224 178.046 176.870 -0.080 0.000 1.103 109 L CA 0.862 55.642 54.840 -0.100 0.000 0.769 109 L CB -0.058 41.882 42.059 -0.199 0.000 0.908 109 L HN 0.341 nan 8.230 nan 0.000 0.438 110 D N 0.469 120.827 120.400 -0.070 0.000 2.325 110 D HA 0.169 4.809 4.640 0.000 0.000 0.225 110 D C 0.754 177.016 176.300 -0.065 0.000 1.096 110 D CA 0.137 54.108 54.000 -0.048 0.000 0.844 110 D CB 0.397 41.186 40.800 -0.019 0.000 0.925 110 D HN 0.182 nan 8.370 nan 0.000 0.513 111 A N 0.931 123.682 122.820 -0.114 0.000 2.388 111 A HA 0.109 4.429 4.320 0.000 0.000 0.257 111 A C 1.076 178.602 177.584 -0.097 0.000 1.095 111 A CA -0.347 51.611 52.037 -0.131 0.000 0.791 111 A CB 0.945 19.806 19.000 -0.232 0.000 1.029 111 A HN -0.063 nan 8.150 nan 0.000 0.489 112 D N 0.695 121.050 120.400 -0.074 0.000 2.084 112 D HA -0.102 4.538 4.640 0.000 0.000 0.199 112 D C 0.030 176.298 176.300 -0.052 0.000 0.981 112 D CA 1.016 54.986 54.000 -0.051 0.000 0.841 112 D CB -0.097 40.680 40.800 -0.039 0.000 0.997 112 D HN 0.649 nan 8.370 nan 0.000 0.454 113 D N 1.578 121.941 120.400 -0.061 0.000 2.367 113 D HA -0.020 4.620 4.640 0.000 0.000 0.255 113 D C 0.624 176.877 176.300 -0.079 0.000 1.300 113 D CA 0.146 54.113 54.000 -0.055 0.000 0.959 113 D CB 0.554 41.323 40.800 -0.052 0.000 1.064 113 D HN 0.117 nan 8.370 nan 0.000 0.509 114 E N 0.986 121.158 120.200 -0.047 0.000 2.401 114 E HA -0.141 4.209 4.350 0.000 0.000 0.199 114 E C 1.604 178.200 176.600 -0.007 0.000 1.023 114 E CA 0.564 56.947 56.400 -0.028 0.000 0.859 114 E CB 0.226 29.956 29.700 0.050 0.000 0.780 114 E HN 0.424 nan 8.360 nan 0.000 0.523 115 S N -0.100 115.589 115.700 -0.019 0.000 2.524 115 S HA 0.097 4.567 4.470 0.000 0.000 0.216 115 S C 1.365 175.936 174.600 -0.048 0.000 0.987 115 S CA -0.242 57.956 58.200 -0.004 0.000 0.909 115 S CB 0.313 63.518 63.200 0.009 0.000 0.781 115 S HN 0.080 nan 8.310 nan 0.000 0.521 116 R N 0.259 120.702 120.500 -0.095 0.000 2.690 116 R HA 0.465 4.805 4.340 0.000 0.000 0.419 116 R C 1.014 177.186 176.300 -0.214 0.000 1.090 116 R CA 0.402 56.431 56.100 -0.120 0.000 1.064 116 R CB 0.458 30.713 30.300 -0.074 0.000 1.391 116 R HN 0.398 nan 8.270 nan 0.000 0.586 117 A N 0.655 123.261 122.820 -0.357 0.000 2.169 117 A HA 0.136 4.456 4.320 0.000 0.000 0.212 117 A C 1.214 178.447 177.584 -0.584 0.000 1.153 117 A CA 0.416 52.096 52.037 -0.597 0.000 0.756 117 A CB 0.087 18.390 19.000 -1.162 0.000 0.813 117 A HN 0.311 nan 8.150 nan 0.000 0.471 118 G N 0.182 108.749 108.800 -0.388 0.000 2.378 118 G HA2 0.482 4.442 3.960 0.000 0.000 0.255 118 G HA3 0.482 4.442 3.960 0.000 0.000 0.255 118 G C -0.098 174.653 174.900 -0.248 0.000 1.270 118 G CA -0.424 44.512 45.100 -0.273 0.000 0.876 118 G HN 0.472 nan 8.290 nan 0.000 0.521 119 R N 1.129 121.450 120.500 -0.300 0.000 2.795 119 R HA 0.578 4.918 4.340 0.000 0.000 0.275 119 R C -0.941 175.302 176.300 -0.094 0.000 0.981 119 R CA -0.843 55.112 56.100 -0.242 0.000 0.917 119 R CB 2.502 32.556 30.300 -0.409 0.000 1.202 119 R HN 0.424 nan 8.270 nan 0.000 0.469 120 I N 1.792 122.366 120.570 0.006 0.000 2.466 120 I HA 0.393 4.563 4.170 0.000 0.000 0.289 120 I C -0.932 175.229 176.117 0.073 0.000 1.026 120 I CA -1.021 60.323 61.300 0.073 0.000 1.078 120 I CB 2.306 40.328 38.000 0.037 0.000 1.249 120 I HN 0.180 nan 8.210 nan 0.000 0.429 121 V N 4.788 124.783 119.914 0.134 0.000 2.531 121 V HA 0.449 4.569 4.120 0.000 0.000 0.301 121 V C -0.015 176.067 176.094 -0.019 0.000 1.034 121 V CA -0.503 61.800 62.300 0.006 0.000 0.865 121 V CB 1.990 33.817 31.823 0.007 0.000 0.995 121 V HN 0.862 nan 8.190 nan 0.000 0.424 122 S N 4.363 119.976 115.700 -0.145 0.000 2.638 122 S HA 0.859 5.329 4.470 0.000 0.000 0.298 122 S C -1.176 173.367 174.600 -0.095 0.000 1.111 122 S CA -0.581 57.628 58.200 0.015 0.000 1.027 122 S CB 1.661 64.820 63.200 -0.069 0.000 1.064 122 S HN 0.436 nan 8.310 nan 0.000 0.525 123 Y N -0.367 120.020 120.300 0.146 0.000 2.598 123 Y HA 0.604 5.154 4.550 0.000 0.000 0.340 123 Y C 0.177 176.191 175.900 0.190 0.000 1.038 123 Y CA -1.009 57.173 58.100 0.138 0.000 1.100 123 Y CB 1.214 39.684 38.460 0.016 0.000 1.281 123 Y HN 0.635 nan 8.280 nan 0.000 0.488 124 D N -0.757 119.860 120.400 0.361 0.000 2.385 124 D HA 0.338 4.978 4.640 0.000 0.000 0.254 124 D C 0.642 177.040 176.300 0.164 0.000 1.053 124 D CA -0.249 53.904 54.000 0.254 0.000 0.992 124 D CB 2.138 43.092 40.800 0.255 0.000 1.145 124 D HN 0.293 nan 8.370 nan 0.000 0.523 125 V N 0.554 120.532 119.914 0.107 0.000 3.129 125 V HA -0.080 4.040 4.120 0.000 0.000 0.259 125 V C 1.883 178.009 176.094 0.054 0.000 1.116 125 V CA 0.900 63.239 62.300 0.065 0.000 1.127 125 V CB -0.208 31.642 31.823 0.045 0.000 0.742 125 V HN 0.546 nan 8.190 nan 0.000 0.474 126 V N -1.445 118.509 119.914 0.067 0.000 3.649 126 V HA 0.610 4.730 4.120 0.000 0.000 0.275 126 V C 1.426 177.547 176.094 0.045 0.000 1.281 126 V CA 0.987 63.316 62.300 0.048 0.000 1.143 126 V CB -0.340 31.511 31.823 0.047 0.000 0.892 126 V HN 0.619 nan 8.190 nan 0.000 0.441 127 G N -0.649 108.193 108.800 0.069 0.000 2.179 127 G HA2 -0.126 3.834 3.960 0.000 0.000 0.220 127 G HA3 -0.126 3.834 3.960 0.000 0.000 0.220 127 G C 0.683 175.612 174.900 0.049 0.000 0.990 127 G CA -0.065 45.075 45.100 0.067 0.000 0.646 127 G HN 1.450 nan 8.290 nan 0.000 0.517 128 G N 0.249 109.060 108.800 0.018 0.000 2.554 128 G HA2 0.547 4.507 3.960 0.000 0.000 0.238 128 G HA3 0.547 4.507 3.960 0.000 0.000 0.238 128 G C 0.289 174.897 174.900 -0.486 0.000 1.259 128 G CA 0.432 45.407 45.100 -0.208 0.000 0.843 128 G HN 1.189 nan 8.290 nan 0.000 0.582 129 R N 0.170 120.089 120.500 -0.969 0.000 2.686 129 R HA 0.631 4.971 4.340 0.000 0.000 0.286 129 R C -1.893 173.643 176.300 -1.273 0.000 0.969 129 R CA -1.013 54.423 56.100 -1.108 0.000 0.898 129 R CB 1.560 31.372 30.300 -0.812 0.000 1.183 129 R HN 0.463 nan 8.270 nan 0.000 0.456 130 Y N 0.151 120.202 120.300 -0.414 0.000 2.421 130 Y HA 0.277 4.827 4.550 -0.000 0.000 0.339 130 Y C -0.177 175.575 175.900 -0.246 0.000 0.996 130 Y CA -1.253 56.687 58.100 -0.267 0.000 1.046 130 Y CB 2.059 40.386 38.460 -0.222 0.000 1.226 130 Y HN 0.468 nan 8.280 nan 0.000 0.445 131 E N 2.754 122.924 120.200 -0.050 0.000 2.324 131 E HA 0.052 4.402 4.350 0.000 0.000 0.271 131 E C 0.184 176.735 176.600 -0.082 0.000 1.028 131 E CA 0.185 56.553 56.400 -0.053 0.000 0.890 131 E CB 1.117 30.797 29.700 -0.034 0.000 1.004 131 E HN 0.735 nan 8.360 nan 0.000 0.431 132 E N 2.689 122.817 120.200 -0.120 0.000 2.024 132 E HA -0.081 4.269 4.350 0.000 0.000 0.190 132 E C 0.181 176.701 176.600 -0.133 0.000 0.974 132 E CA 0.568 56.859 56.400 -0.181 0.000 0.810 132 E CB -0.127 29.426 29.700 -0.246 0.000 0.775 132 E HN 0.618 nan 8.360 nan 0.000 0.453 133 R N -0.359 120.079 120.500 -0.103 0.000 3.188 133 R HA -0.206 4.134 4.340 0.000 0.000 0.247 133 R C 0.173 176.411 176.300 -0.104 0.000 0.918 133 R CA 0.755 56.806 56.100 -0.082 0.000 0.629 133 R CB -2.529 27.738 30.300 -0.056 0.000 1.087 133 R HN 0.172 nan 8.270 nan 0.000 0.462 134 A N -0.501 122.215 122.820 -0.173 0.000 2.548 134 A HA 0.555 4.875 4.320 0.000 0.000 0.236 134 A C 1.509 178.920 177.584 -0.288 0.000 1.246 134 A CA 0.833 52.725 52.037 -0.242 0.000 0.993 134 A CB 0.893 19.655 19.000 -0.396 0.000 1.209 134 A HN 1.504 nan 8.150 nan 0.000 0.570 135 G N -1.282 107.383 108.800 -0.224 0.000 2.284 135 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 135 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 135 G C 0.102 174.817 174.900 -0.308 0.000 1.009 135 G CA 0.513 45.513 45.100 -0.166 0.000 0.625 135 G HN 1.751 nan 8.290 nan 0.000 0.501 136 Y N -1.641 118.448 120.300 -0.351 0.000 2.705 136 Y HA 0.890 5.440 4.550 0.000 0.000 0.332 136 Y C -0.689 175.212 175.900 0.002 0.000 1.221 136 Y CA -1.059 56.910 58.100 -0.218 0.000 1.059 136 Y CB 0.920 39.151 38.460 -0.383 0.000 1.298 136 Y HN 0.650 nan 8.280 nan 0.000 0.459 137 H N 0.271 119.400 119.070 0.097 0.000 2.950 137 H HA 0.830 5.386 4.556 0.000 0.000 0.307 137 H C -1.906 173.497 175.328 0.126 0.000 1.403 137 H CA -0.093 55.988 56.048 0.055 0.000 1.145 137 H CB 1.840 31.594 29.762 -0.014 0.000 1.844 137 H HN 1.247 nan 8.280 nan 0.000 0.515 138 A N 1.231 123.799 122.820 -0.420 0.000 2.606 138 A HA 0.711 5.031 4.320 0.000 0.000 0.293 138 A C -1.345 176.117 177.584 -0.204 0.000 1.082 138 A CA -0.047 51.893 52.037 -0.162 0.000 0.685 138 A CB 1.022 19.981 19.000 -0.067 0.000 1.284 138 A HN 1.222 nan 8.150 nan 0.000 0.408 139 V N -1.681 118.217 119.914 -0.026 0.000 3.078 139 V HA 1.030 5.150 4.120 0.000 0.000 0.311 139 V C 0.177 176.287 176.094 0.028 0.000 1.138 139 V CA 0.066 62.373 62.300 0.011 0.000 1.007 139 V CB 0.989 32.863 31.823 0.084 0.000 1.045 139 V HN 2.949 nan 8.190 nan 0.000 0.432 140 G N 2.037 110.854 108.800 0.028 0.000 2.479 140 G HA2 0.155 4.115 3.960 0.000 0.000 0.686 140 G HA3 0.155 4.115 3.960 0.000 0.000 0.686 140 G C 0.521 175.441 174.900 0.033 0.000 1.295 140 G CA 0.319 45.441 45.100 0.036 0.000 0.922 140 G HN 2.298 nan 8.290 nan 0.000 0.582 141 S N -1.188 114.540 115.700 0.046 0.000 2.400 141 S HA 0.060 4.530 4.470 0.000 0.000 0.232 141 S C 2.229 176.895 174.600 0.110 0.000 1.025 141 S CA 2.182 60.419 58.200 0.061 0.000 0.993 141 S CB -0.208 63.030 63.200 0.063 0.000 0.808 141 S HN 2.170 nan 8.310 nan 0.000 0.478 142 G N 1.020 109.899 108.800 0.131 0.000 3.088 142 G HA2 0.193 4.153 3.960 0.000 0.000 0.217 142 G HA3 0.193 4.153 3.960 0.000 0.000 0.217 142 G C 1.364 176.374 174.900 0.183 0.000 1.159 142 G CA 0.429 45.683 45.100 0.257 0.000 0.760 142 G HN 0.675 nan 8.290 nan 0.000 0.550 143 S N 0.586 116.316 115.700 0.051 0.000 2.387 143 S HA -0.129 4.341 4.470 0.000 0.000 0.230 143 S C 2.210 176.767 174.600 -0.072 0.000 1.035 143 S CA 0.734 58.924 58.200 -0.016 0.000 1.014 143 S CB -0.344 62.816 63.200 -0.066 0.000 0.836 143 S HN 0.128 nan 8.310 nan 0.000 0.466 144 L N 0.521 121.638 121.223 -0.177 0.000 2.013 144 L HA -0.054 4.286 4.340 0.000 0.000 0.212 144 L C 2.352 179.034 176.870 -0.313 0.000 1.073 144 L CA 2.025 56.670 54.840 -0.325 0.000 0.753 144 L CB -1.335 40.384 42.059 -0.567 0.000 0.890 144 L HN 0.383 nan 8.230 nan 0.000 0.432 145 F N -0.280 119.664 119.950 -0.011 0.000 2.163 145 F HA -0.082 4.445 4.527 0.000 0.000 0.297 145 F C 2.601 178.395 175.800 -0.010 0.000 1.094 145 F CA 0.936 58.931 58.000 -0.008 0.000 1.290 145 F CB -0.913 38.080 39.000 -0.013 0.000 1.017 145 F HN 0.116 nan 8.300 nan 0.000 0.483 146 A N 0.511 123.434 122.820 0.171 0.000 1.902 146 A HA -0.194 4.126 4.320 0.000 0.000 0.217 146 A C 2.217 179.814 177.584 0.022 0.000 1.181 146 A CA 1.632 53.720 52.037 0.085 0.000 0.623 146 A CB -0.617 18.425 19.000 0.070 0.000 0.818 146 A HN 0.304 nan 8.150 nan 0.000 0.443 147 K N -0.142 120.273 120.400 0.025 0.000 2.097 147 K HA -0.068 4.252 4.320 0.000 0.000 0.206 147 K C 2.264 178.889 176.600 0.042 0.000 1.049 147 K CA 1.470 57.799 56.287 0.071 0.000 0.933 147 K CB -0.196 32.358 32.500 0.089 0.000 0.717 147 K HN 0.428 nan 8.250 nan 0.000 0.442 148 S N 0.798 116.514 115.700 0.026 0.000 2.402 148 S HA -0.078 4.392 4.470 0.000 0.000 0.229 148 S C 2.019 176.631 174.600 0.020 0.000 1.021 148 S CA 1.016 59.235 58.200 0.032 0.000 0.974 148 S CB -0.031 63.188 63.200 0.031 0.000 0.800 148 S HN 0.400 nan 8.310 nan 0.000 0.484 149 A N 1.514 124.343 122.820 0.015 0.000 1.872 149 A HA 0.051 4.371 4.320 0.000 0.000 0.214 149 A C 1.935 179.475 177.584 -0.073 0.000 1.187 149 A CA 0.953 52.992 52.037 0.003 0.000 0.614 149 A CB -0.598 18.422 19.000 0.034 0.000 0.826 149 A HN 0.363 nan 8.150 nan 0.000 0.442 150 L N 0.216 121.318 121.223 -0.200 0.000 2.083 150 L HA -0.126 4.214 4.340 0.000 0.000 0.209 150 L C 2.274 178.891 176.870 -0.422 0.000 1.083 150 L CA 2.091 56.657 54.840 -0.456 0.000 0.752 150 L CB -1.038 40.390 42.059 -1.052 0.000 0.899 150 L HN 0.508 nan 8.230 nan 0.000 0.433 151 K N -0.838 119.426 120.400 -0.227 0.000 2.281 151 K HA -0.187 4.133 4.320 0.000 0.000 0.203 151 K C 1.782 178.417 176.600 0.059 0.000 1.046 151 K CA 1.067 57.384 56.287 0.050 0.000 0.938 151 K CB 0.262 32.834 32.500 0.120 0.000 0.737 151 K HN 0.160 nan 8.250 nan 0.000 0.458 152 K N 0.083 120.491 120.400 0.014 0.000 2.262 152 K HA 0.066 4.386 4.320 0.000 0.000 0.200 152 K C 1.948 178.563 176.600 0.025 0.000 1.058 152 K CA 0.768 57.073 56.287 0.030 0.000 0.974 152 K CB 0.243 32.757 32.500 0.024 0.000 0.910 152 K HN 0.331 nan 8.250 nan 0.000 0.484 153 I N -2.171 118.404 120.570 0.008 0.000 3.883 153 I HA 0.150 4.320 4.170 0.000 0.000 0.326 153 I C 0.403 176.537 176.117 0.028 0.000 1.283 153 I CA -0.462 60.843 61.300 0.008 0.000 1.161 153 I CB -0.119 37.880 38.000 -0.002 0.000 1.012 153 I HN -0.172 nan 8.210 nan 0.000 0.421 154 Y N 2.377 122.622 120.300 -0.090 0.000 2.319 154 Y HA 0.469 5.019 4.550 -0.000 0.000 0.328 154 Y C -0.303 175.610 175.900 0.022 0.000 1.133 154 Y CA -0.328 57.740 58.100 -0.054 0.000 1.265 154 Y CB 1.036 39.423 38.460 -0.120 0.000 1.218 154 Y HN 0.036 nan 8.280 nan 0.000 0.508 155 S N 8.502 123.732 115.700 -0.783 0.000 2.552 155 S HA 0.367 4.837 4.470 0.000 0.000 0.314 155 S C -2.791 171.305 174.600 -0.839 0.000 1.099 155 S CA -1.377 56.478 58.200 -0.575 0.000 1.070 155 S CB 1.353 64.386 63.200 -0.279 0.000 0.998 155 S HN 0.524 nan 8.310 nan 0.000 0.474 156 P HA 0.095 nan 4.420 nan 0.000 0.269 156 P C -0.339 176.916 177.300 -0.075 0.000 1.209 156 P CA 0.312 63.323 63.100 -0.148 0.000 0.776 156 P CB 0.261 32.013 31.700 0.087 0.000 0.876 157 D N -1.068 119.348 120.400 0.028 0.000 2.911 157 D HA -0.135 4.505 4.640 0.000 0.000 0.227 157 D C 0.488 176.811 176.300 0.038 0.000 1.164 157 D CA 1.087 55.119 54.000 0.053 0.000 0.782 157 D CB -1.281 39.541 40.800 0.037 0.000 1.094 157 D HN 0.605 nan 8.370 nan 0.000 0.425 158 S N 0.509 116.210 115.700 0.002 0.000 2.626 158 S HA 0.276 4.746 4.470 0.000 0.000 0.257 158 S C 0.405 175.044 174.600 0.065 0.000 1.288 158 S CA -0.638 57.552 58.200 -0.016 0.000 0.980 158 S CB 1.962 65.100 63.200 -0.102 0.000 0.975 158 S HN 0.268 nan 8.310 nan 0.000 0.577 159 D N -1.000 119.406 120.400 0.010 0.000 2.423 159 D HA 0.170 4.810 4.640 0.000 0.000 0.255 159 D C 0.797 177.007 176.300 -0.151 0.000 1.174 159 D CA -0.639 53.375 54.000 0.023 0.000 1.008 159 D CB 0.714 41.513 40.800 -0.002 0.000 1.101 159 D HN 0.749 nan 8.370 nan 0.000 0.516 160 E N -0.361 119.695 120.200 -0.241 0.000 2.058 160 E HA -0.287 4.063 4.350 0.000 0.000 0.194 160 E C 1.614 177.990 176.600 -0.372 0.000 0.997 160 E CA 1.440 57.466 56.400 -0.623 0.000 0.801 160 E CB 0.048 29.564 29.700 -0.306 0.000 0.746 160 E HN 0.518 nan 8.360 nan 0.000 0.450 161 E N -0.105 119.981 120.200 -0.190 0.000 2.097 161 E HA -0.175 4.175 4.350 0.000 0.000 0.196 161 E C 1.912 178.437 176.600 -0.124 0.000 1.000 161 E CA 2.154 58.476 56.400 -0.129 0.000 0.804 161 E CB -0.416 29.235 29.700 -0.083 0.000 0.740 161 E HN 0.176 nan 8.360 nan 0.000 0.454 162 T N -0.043 114.437 114.554 -0.124 0.000 2.777 162 T HA -0.052 4.298 4.350 0.000 0.000 0.266 162 T C 1.784 176.425 174.700 -0.099 0.000 1.040 162 T CA 1.426 63.467 62.100 -0.099 0.000 1.141 162 T CB -0.491 68.323 68.868 -0.090 0.000 0.868 162 T HN 0.362 nan 8.240 nan 0.000 0.444 163 A N 1.134 123.864 122.820 -0.150 0.000 1.902 163 A HA 0.030 4.350 4.320 0.000 0.000 0.217 163 A C 2.305 179.849 177.584 -0.067 0.000 1.181 163 A CA 1.154 53.136 52.037 -0.091 0.000 0.623 163 A CB -0.912 17.965 19.000 -0.205 0.000 0.818 163 A HN 0.453 nan 8.150 nan 0.000 0.443 164 L N -1.214 119.929 121.223 -0.133 0.000 2.079 164 L HA -0.197 4.143 4.340 0.000 0.000 0.210 164 L C 2.842 179.690 176.870 -0.036 0.000 1.081 164 L CA 1.753 56.549 54.840 -0.073 0.000 0.752 164 L CB -0.314 41.690 42.059 -0.092 0.000 0.896 164 L HN 0.466 nan 8.230 nan 0.000 0.433 165 R N -0.307 120.164 120.500 -0.048 0.000 2.075 165 R HA -0.148 4.192 4.340 0.000 0.000 0.232 165 R C 2.309 178.602 176.300 -0.013 0.000 1.126 165 R CA 1.318 57.397 56.100 -0.035 0.000 0.963 165 R CB -0.223 30.047 30.300 -0.049 0.000 0.858 165 R HN 0.347 nan 8.270 nan 0.000 0.435 166 A N 0.611 123.430 122.820 -0.002 0.000 1.933 166 A HA -0.105 4.215 4.320 0.000 0.000 0.218 166 A C 2.289 179.896 177.584 0.038 0.000 1.175 166 A CA 1.642 53.693 52.037 0.022 0.000 0.628 166 A CB -0.693 18.340 19.000 0.056 0.000 0.814 166 A HN 0.532 nan 8.150 nan 0.000 0.444 167 A N -0.114 122.735 122.820 0.049 0.000 1.845 167 A HA -0.066 4.254 4.320 0.000 0.000 0.215 167 A C 1.943 179.564 177.584 0.061 0.000 1.195 167 A CA 1.731 53.805 52.037 0.061 0.000 0.616 167 A CB -0.621 18.421 19.000 0.069 0.000 0.832 167 A HN 0.387 nan 8.150 nan 0.000 0.443 168 I N 0.091 120.693 120.570 0.053 0.000 2.361 168 I HA -0.209 3.961 4.170 0.000 0.000 0.251 168 I C 2.329 178.506 176.117 0.100 0.000 1.133 168 I CA 1.760 63.104 61.300 0.073 0.000 1.413 168 I CB -0.426 37.604 38.000 0.050 0.000 1.073 168 I HN 0.572 nan 8.210 nan 0.000 0.424 169 E N 0.134 120.374 120.200 0.066 0.000 2.072 169 E HA -0.199 4.151 4.350 0.000 0.000 0.190 169 E C 2.370 179.044 176.600 0.122 0.000 0.982 169 E CA 1.416 57.864 56.400 0.080 0.000 0.803 169 E CB -0.012 29.701 29.700 0.021 0.000 0.755 169 E HN 0.562 nan 8.360 nan 0.000 0.453 170 S N 0.689 116.435 115.700 0.077 0.000 2.382 170 S HA -0.152 4.318 4.470 0.000 0.000 0.228 170 S C 2.086 176.740 174.600 0.090 0.000 1.027 170 S CA 0.930 59.170 58.200 0.066 0.000 0.991 170 S CB -0.586 62.627 63.200 0.021 0.000 0.823 170 S HN 0.301 nan 8.310 nan 0.000 0.469 171 L N -0.630 120.651 121.223 0.097 0.000 2.141 171 L HA -0.034 4.306 4.340 0.000 0.000 0.209 171 L C 2.625 179.544 176.870 0.082 0.000 1.094 171 L CA 1.638 56.530 54.840 0.087 0.000 0.763 171 L CB -0.624 41.489 42.059 0.090 0.000 0.908 171 L HN 0.330 nan 8.230 nan 0.000 0.437 172 Y N 0.984 121.294 120.300 0.017 0.000 2.163 172 Y HA -0.268 4.282 4.550 -0.000 0.000 0.288 172 Y C 2.388 178.279 175.900 -0.014 0.000 1.136 172 Y CA 1.660 59.762 58.100 0.005 0.000 1.147 172 Y CB -0.076 38.388 38.460 0.007 0.000 0.987 172 Y HN 0.180 nan 8.280 nan 0.000 0.509 173 D N -0.094 120.374 120.400 0.113 0.000 2.178 173 D HA -0.162 4.478 4.640 0.000 0.000 0.201 173 D C 2.183 178.436 176.300 -0.079 0.000 0.980 173 D CA 1.250 55.269 54.000 0.031 0.000 0.842 173 D CB -0.265 40.594 40.800 0.098 0.000 0.948 173 D HN 0.501 nan 8.370 nan 0.000 0.472 174 A N 1.153 123.959 122.820 -0.023 0.000 1.873 174 A HA -0.019 4.301 4.320 0.000 0.000 0.215 174 A C 2.313 179.797 177.584 -0.167 0.000 1.186 174 A CA 1.945 53.971 52.037 -0.018 0.000 0.616 174 A CB -0.620 18.423 19.000 0.072 0.000 0.823 174 A HN 0.221 nan 8.150 nan 0.000 0.442 175 A N -0.580 122.131 122.820 -0.182 0.000 2.067 175 A HA -0.123 4.197 4.320 0.000 0.000 0.219 175 A C 1.750 179.149 177.584 -0.307 0.000 1.158 175 A CA 1.931 53.833 52.037 -0.225 0.000 0.661 175 A CB -0.522 18.341 19.000 -0.229 0.000 0.801 175 A HN 0.489 nan 8.150 nan 0.000 0.452 176 D N -0.246 119.930 120.400 -0.373 0.000 2.183 176 D HA -0.079 4.561 4.640 0.000 0.000 0.203 176 D C 0.811 176.906 176.300 -0.342 0.000 0.969 176 D CA 1.234 55.026 54.000 -0.347 0.000 0.842 176 D CB 0.020 40.639 40.800 -0.302 0.000 0.957 176 D HN 0.415 nan 8.370 nan 0.000 0.484 177 D N -0.868 119.222 120.400 -0.517 0.000 2.441 177 D HA 0.046 4.686 4.640 0.000 0.000 0.210 177 D C -0.378 175.531 176.300 -0.652 0.000 1.102 177 D CA 0.039 53.597 54.000 -0.737 0.000 0.840 177 D CB 0.705 40.640 40.800 -1.442 0.000 0.990 177 D HN 0.171 nan 8.370 nan 0.000 0.505 178 D N 0.243 120.386 120.400 -0.428 0.000 2.469 178 D HA 0.063 4.703 4.640 0.000 0.000 0.251 178 D C 1.098 177.332 176.300 -0.109 0.000 1.173 178 D CA -0.469 53.434 54.000 -0.162 0.000 0.882 178 D CB 1.372 42.172 40.800 0.001 0.000 1.129 178 D HN -0.202 nan 8.370 nan 0.000 0.549 179 S N 2.297 117.949 115.700 -0.080 0.000 2.500 179 S HA -0.097 4.373 4.470 0.000 0.000 0.239 179 S C 1.689 176.265 174.600 -0.041 0.000 0.989 179 S CA 0.586 58.747 58.200 -0.065 0.000 0.951 179 S CB -0.069 63.102 63.200 -0.049 0.000 0.759 179 S HN 0.446 nan 8.310 nan 0.000 0.523 180 A N 0.632 123.440 122.820 -0.021 0.000 2.251 180 A HA 0.291 4.611 4.320 0.000 0.000 0.209 180 A C 1.997 179.578 177.584 -0.005 0.000 1.187 180 A CA 0.753 52.788 52.037 -0.005 0.000 0.823 180 A CB -0.482 18.526 19.000 0.014 0.000 0.846 180 A HN 0.494 nan 8.150 nan 0.000 0.486 181 T N -0.679 113.863 114.554 -0.020 0.000 2.988 181 T HA 0.420 4.770 4.350 0.000 0.000 0.240 181 T C 0.998 175.677 174.700 -0.035 0.000 1.014 181 T CA 1.006 63.096 62.100 -0.017 0.000 1.155 181 T CB -0.189 68.671 68.868 -0.014 0.000 0.872 181 T HN 1.459 nan 8.240 nan 0.000 0.440 182 G N 1.134 109.894 108.800 -0.066 0.000 3.396 182 G HA2 0.193 4.153 3.960 0.000 0.000 0.682 182 G HA3 0.193 4.153 3.960 0.000 0.000 0.682 182 G C 0.112 174.970 174.900 -0.070 0.000 0.924 182 G CA -0.470 44.588 45.100 -0.071 0.000 0.770 182 G HN 0.635 nan 8.290 nan 0.000 0.484 183 G N 2.401 111.139 108.800 -0.104 0.000 2.510 183 G HA2 0.814 4.774 3.960 0.000 0.000 0.280 183 G HA3 0.814 4.774 3.960 0.000 0.000 0.280 183 G C -1.934 172.963 174.900 -0.005 0.000 1.386 183 G CA -0.802 44.252 45.100 -0.076 0.000 1.047 183 G HN 0.702 nan 8.290 nan 0.000 0.527 184 P HA 0.132 nan 4.420 nan 0.000 0.265 184 P C -0.905 176.384 177.300 -0.019 0.000 1.193 184 P CA 0.135 63.288 63.100 0.089 0.000 0.765 184 P CB 0.719 32.582 31.700 0.272 0.000 0.823 185 D N 3.199 123.488 120.400 -0.184 0.000 2.479 185 D HA 0.106 4.746 4.640 0.000 0.000 0.247 185 D C 0.967 177.144 176.300 -0.204 0.000 1.119 185 D CA -0.236 53.664 54.000 -0.166 0.000 0.922 185 D CB 0.246 40.938 40.800 -0.180 0.000 1.014 185 D HN 0.221 nan 8.370 nan 0.000 0.510 186 L N 1.737 122.928 121.223 -0.055 0.000 2.456 186 L HA -0.074 4.266 4.340 0.000 0.000 0.224 186 L C 1.969 178.834 176.870 -0.009 0.000 1.148 186 L CA 0.641 55.492 54.840 0.018 0.000 0.825 186 L CB -0.303 41.806 42.059 0.083 0.000 0.937 186 L HN 0.278 nan 8.230 nan 0.000 0.450 187 T N -0.293 114.237 114.554 -0.039 0.000 2.896 187 T HA -0.057 4.293 4.350 0.000 0.000 0.263 187 T C 1.879 176.553 174.700 -0.043 0.000 1.050 187 T CA 1.175 63.256 62.100 -0.030 0.000 1.140 187 T CB 0.042 68.892 68.868 -0.030 0.000 0.877 187 T HN 0.362 nan 8.240 nan 0.000 0.457 188 R N -0.178 120.271 120.500 -0.085 0.000 2.437 188 R HA 0.354 4.694 4.340 0.000 0.000 0.257 188 R C 1.109 177.341 176.300 -0.113 0.000 0.927 188 R CA 0.245 56.295 56.100 -0.083 0.000 1.078 188 R CB 0.803 31.050 30.300 -0.089 0.000 1.161 188 R HN 0.286 nan 8.270 nan 0.000 0.529 189 G N 2.262 110.950 108.800 -0.187 0.000 2.324 189 G HA2 -0.254 3.706 3.960 0.000 0.000 0.292 189 G HA3 -0.254 3.706 3.960 0.000 0.000 0.292 189 G C -0.177 174.437 174.900 -0.477 0.000 1.079 189 G CA -0.042 44.924 45.100 -0.224 0.000 1.026 189 G HN 0.240 nan 8.290 nan 0.000 0.506 190 I N 0.062 120.145 120.570 -0.811 0.000 2.418 190 I HA 0.590 4.760 4.170 0.000 0.000 0.287 190 I C -0.182 175.472 176.117 -0.771 0.000 1.008 190 I CA -1.149 59.824 61.300 -0.546 0.000 1.104 190 I CB 1.401 39.247 38.000 -0.256 0.000 1.264 190 I HN 0.132 nan 8.210 nan 0.000 0.438 191 Y N 5.052 125.357 120.300 0.009 0.000 2.605 191 Y HA 0.580 5.130 4.550 -0.000 0.000 0.343 191 Y C -2.451 173.459 175.900 0.016 0.000 1.036 191 Y CA -3.146 54.965 58.100 0.018 0.000 1.065 191 Y CB 0.242 38.714 38.460 0.020 0.000 1.288 191 Y HN 0.344 nan 8.280 nan 0.000 0.481 192 P HA 0.037 nan 4.420 nan 0.000 0.269 192 P C -0.262 177.100 177.300 0.104 0.000 1.211 192 P CA 0.125 63.292 63.100 0.112 0.000 0.781 192 P CB 0.393 32.158 31.700 0.109 0.000 0.877 193 T N -1.640 112.955 114.554 0.068 0.000 2.950 193 T HA 0.856 5.206 4.350 0.000 0.000 0.288 193 T C -0.707 174.032 174.700 0.064 0.000 1.035 193 T CA -0.784 61.351 62.100 0.058 0.000 1.028 193 T CB 1.751 70.632 68.868 0.022 0.000 1.109 193 T HN 0.486 nan 8.240 nan 0.000 0.514 194 A N 0.483 123.348 122.820 0.076 0.000 2.610 194 A HA 0.761 5.081 4.320 0.000 0.000 0.291 194 A C -1.473 176.161 177.584 0.082 0.000 1.086 194 A CA -0.794 51.288 52.037 0.076 0.000 0.677 194 A CB 1.643 20.680 19.000 0.062 0.000 1.278 194 A HN 1.024 nan 8.150 nan 0.000 0.414 195 V N 0.988 120.938 119.914 0.061 0.000 2.808 195 V HA 0.749 4.869 4.120 0.000 0.000 0.308 195 V C -0.238 175.887 176.094 0.052 0.000 1.099 195 V CA -0.014 62.291 62.300 0.009 0.000 0.920 195 V CB 2.338 34.132 31.823 -0.048 0.000 1.014 195 V HN 1.326 nan 8.190 nan 0.000 0.425 196 T N 2.512 117.091 114.554 0.042 0.000 2.863 196 T HA 0.860 5.210 4.350 0.000 0.000 0.285 196 T C -0.821 173.920 174.700 0.069 0.000 1.009 196 T CA -0.601 61.571 62.100 0.120 0.000 0.989 196 T CB 1.763 70.720 68.868 0.149 0.000 1.004 196 T HN 0.392 nan 8.240 nan 0.000 0.455 197 I N 1.800 122.431 120.570 0.101 0.000 2.498 197 I HA 0.624 4.794 4.170 0.000 0.000 0.290 197 I C 0.128 176.262 176.117 0.029 0.000 1.032 197 I CA -0.647 60.674 61.300 0.035 0.000 1.073 197 I CB 2.346 40.393 38.000 0.079 0.000 1.251 197 I HN 0.830 nan 8.210 nan 0.000 0.426 198 T N 1.960 116.448 114.554 -0.110 0.000 2.647 198 T HA 0.152 4.503 4.350 0.000 0.000 0.295 198 T C 0.454 174.700 174.700 -0.757 0.000 1.126 198 T CA -0.144 61.788 62.100 -0.281 0.000 1.040 198 T CB 1.681 70.481 68.868 -0.114 0.000 1.472 198 T HN 0.611 nan 8.240 nan 0.000 0.500 199 Q N 0.519 119.786 119.800 -0.889 0.000 2.268 199 Q HA 0.002 4.342 4.340 0.000 0.000 0.210 199 Q C 1.742 177.608 176.000 -0.223 0.000 0.988 199 Q CA 2.616 57.998 55.803 -0.701 0.000 0.883 199 Q CB -0.594 27.982 28.738 -0.270 0.000 0.911 199 Q HN 0.658 nan 8.270 nan 0.000 0.430 200 A N -1.300 121.399 122.820 -0.202 0.000 2.218 200 A HA 0.513 4.833 4.320 0.000 0.000 0.209 200 A C 0.919 178.351 177.584 -0.253 0.000 1.168 200 A CA 0.755 52.711 52.037 -0.136 0.000 0.804 200 A CB -0.292 18.649 19.000 -0.098 0.000 0.834 200 A HN 0.578 nan 8.150 nan 0.000 0.482 201 G N -2.037 106.511 108.800 -0.419 0.000 2.434 201 G HA2 0.451 4.411 3.960 0.000 0.000 0.671 201 G HA3 0.451 4.411 3.960 0.000 0.000 0.671 201 G C -0.242 174.446 174.900 -0.354 0.000 1.280 201 G CA -0.382 44.317 45.100 -0.667 0.000 0.975 201 G HN 1.473 nan 8.290 nan 0.000 0.510 202 A N -0.709 121.922 122.820 -0.315 0.000 2.289 202 A HA 0.779 5.099 4.320 0.000 0.000 0.298 202 A C 0.134 177.611 177.584 -0.178 0.000 1.208 202 A CA -0.038 51.890 52.037 -0.181 0.000 0.845 202 A CB 1.037 19.953 19.000 -0.139 0.000 1.125 202 A HN 1.865 nan 8.150 nan 0.000 0.517 203 V N 3.376 123.203 119.914 -0.145 0.000 2.823 203 V HA 0.324 4.444 4.120 0.000 0.000 0.312 203 V C -0.401 175.606 176.094 -0.146 0.000 1.072 203 V CA -0.876 61.349 62.300 -0.124 0.000 0.937 203 V CB 1.852 33.645 31.823 -0.049 0.000 1.013 203 V HN 0.893 nan 8.190 nan 0.000 0.430 204 H N 2.028 121.099 119.070 0.000 0.000 2.668 204 H HA 0.324 4.880 4.556 0.000 0.000 0.303 204 H C -0.261 175.067 175.328 -0.000 0.000 1.074 204 H CA -0.164 55.885 56.048 0.001 0.000 1.406 204 H CB 1.692 31.451 29.762 -0.005 0.000 1.442 204 H HN 0.381 nan 8.280 nan 0.000 0.482 205 V N 4.128 124.110 119.914 0.113 0.000 2.585 205 V HA -0.081 4.039 4.120 0.000 0.000 0.296 205 V C 0.961 177.089 176.094 0.057 0.000 1.035 205 V CA -0.156 62.180 62.300 0.060 0.000 1.084 205 V CB 0.670 32.517 31.823 0.040 0.000 0.953 205 V HN 0.873 nan 8.190 nan 0.000 0.483 206 S N 3.223 118.940 115.700 0.028 0.000 2.573 206 S HA 0.053 4.523 4.470 0.000 0.000 0.277 206 S C 0.998 175.597 174.600 -0.001 0.000 1.346 206 S CA 0.121 58.330 58.200 0.014 0.000 1.034 206 S CB 0.509 63.708 63.200 -0.001 0.000 0.879 206 S HN 0.939 nan 8.310 nan 0.000 0.528 207 E N 0.697 120.899 120.200 0.003 0.000 2.478 207 E HA -0.111 4.239 4.350 0.000 0.000 0.198 207 E C 1.110 177.674 176.600 -0.060 0.000 1.046 207 E CA 0.876 57.280 56.400 0.005 0.000 0.870 207 E CB -0.229 29.504 29.700 0.055 0.000 0.818 207 E HN 0.866 nan 8.360 nan 0.000 0.527 208 E N 0.551 120.716 120.200 -0.058 0.000 2.170 208 E HA -0.042 4.308 4.350 0.000 0.000 0.191 208 E C 1.563 178.092 176.600 -0.120 0.000 0.981 208 E CA 1.296 57.643 56.400 -0.088 0.000 0.830 208 E CB 0.194 29.863 29.700 -0.050 0.000 0.775 208 E HN 0.255 nan 8.360 nan 0.000 0.470 209 T N 0.507 115.008 114.554 -0.090 0.000 2.896 209 T HA -0.119 4.231 4.350 0.000 0.000 0.263 209 T C 2.244 176.872 174.700 -0.120 0.000 1.050 209 T CA 1.633 63.680 62.100 -0.088 0.000 1.140 209 T CB -0.283 68.554 68.868 -0.053 0.000 0.877 209 T HN 0.350 nan 8.240 nan 0.000 0.457 210 T N 0.383 114.861 114.554 -0.126 0.000 2.812 210 T HA -0.077 4.273 4.350 0.000 0.000 0.264 210 T C 2.258 176.741 174.700 -0.362 0.000 1.042 210 T CA 1.482 63.501 62.100 -0.135 0.000 1.140 210 T CB -0.668 68.181 68.868 -0.032 0.000 0.870 210 T HN 0.293 nan 8.240 nan 0.000 0.445 211 S N 1.287 116.607 115.700 -0.633 0.000 2.359 211 S HA -0.228 4.242 4.470 0.000 0.000 0.224 211 S C 2.210 176.483 174.600 -0.545 0.000 1.035 211 S CA 1.834 59.338 58.200 -1.160 0.000 1.018 211 S CB -0.652 62.056 63.200 -0.820 0.000 0.876 211 S HN 0.706 nan 8.310 nan 0.000 0.448 212 E N 0.287 120.305 120.200 -0.305 0.000 2.051 212 E HA -0.138 4.212 4.350 0.000 0.000 0.192 212 E C 2.208 178.722 176.600 -0.144 0.000 0.991 212 E CA 1.404 57.699 56.400 -0.177 0.000 0.799 212 E CB -0.293 29.332 29.700 -0.124 0.000 0.748 212 E HN 0.600 nan 8.360 nan 0.000 0.449 213 L N 0.422 121.563 121.223 -0.137 0.000 2.083 213 L HA -0.174 4.166 4.340 0.000 0.000 0.209 213 L C 2.682 179.505 176.870 -0.079 0.000 1.083 213 L CA 1.039 55.823 54.840 -0.093 0.000 0.752 213 L CB -0.441 41.576 42.059 -0.070 0.000 0.899 213 L HN 0.218 nan 8.230 nan 0.000 0.433 214 A N -0.030 122.741 122.820 -0.082 0.000 1.855 214 A HA -0.213 4.107 4.320 0.000 0.000 0.215 214 A C 2.291 179.869 177.584 -0.010 0.000 1.191 214 A CA 1.424 53.470 52.037 0.015 0.000 0.613 214 A CB -0.433 18.670 19.000 0.171 0.000 0.829 214 A HN 0.198 nan 8.150 nan 0.000 0.442 215 R N -0.434 120.045 120.500 -0.035 0.000 2.117 215 R HA -0.131 4.209 4.340 0.000 0.000 0.243 215 R C 2.323 178.589 176.300 -0.057 0.000 1.143 215 R CA 1.871 57.957 56.100 -0.023 0.000 0.968 215 R CB -0.597 29.679 30.300 -0.039 0.000 0.863 215 R HN 0.674 nan 8.270 nan 0.000 0.444 216 R N 0.074 120.527 120.500 -0.078 0.000 2.061 216 R HA -0.071 4.269 4.340 0.000 0.000 0.230 216 R C 1.902 178.127 176.300 -0.125 0.000 1.140 216 R CA 1.548 57.596 56.100 -0.087 0.000 0.940 216 R CB -0.229 30.022 30.300 -0.081 0.000 0.839 216 R HN 0.087 nan 8.270 nan 0.000 0.429 217 I N 0.814 121.283 120.570 -0.168 0.000 2.208 217 I HA -0.228 3.942 4.170 0.000 0.000 0.245 217 I C 2.434 178.308 176.117 -0.405 0.000 1.097 217 I CA 1.136 62.260 61.300 -0.294 0.000 1.363 217 I CB -1.081 36.693 38.000 -0.376 0.000 1.051 217 I HN 0.110 nan 8.210 nan 0.000 0.413 218 V N 1.513 121.232 119.914 -0.326 0.000 2.287 218 V HA -0.280 3.840 4.120 0.000 0.000 0.248 218 V C 2.874 178.889 176.094 -0.131 0.000 1.053 218 V CA 1.963 64.126 62.300 -0.227 0.000 1.027 218 V CB -1.133 30.665 31.823 -0.041 0.000 0.646 218 V HN 0.478 nan 8.190 nan 0.000 0.447 219 A N -0.435 122.326 122.820 -0.098 0.000 1.902 219 A HA -0.249 4.071 4.320 0.000 0.000 0.217 219 A C 2.154 179.695 177.584 -0.072 0.000 1.181 219 A CA 1.892 53.891 52.037 -0.064 0.000 0.623 219 A CB -0.503 18.466 19.000 -0.052 0.000 0.818 219 A HN 0.634 nan 8.150 nan 0.000 0.443 220 E N -0.774 119.366 120.200 -0.100 0.000 2.110 220 E HA -0.180 4.170 4.350 0.000 0.000 0.193 220 E C 2.260 178.812 176.600 -0.079 0.000 0.988 220 E CA 0.939 57.287 56.400 -0.086 0.000 0.804 220 E CB -0.084 29.556 29.700 -0.100 0.000 0.745 220 E HN 0.333 nan 8.360 nan 0.000 0.458 221 R N -0.041 120.392 120.500 -0.111 0.000 2.080 221 R HA 0.030 4.370 4.340 0.000 0.000 0.222 221 R C 2.306 178.595 176.300 -0.019 0.000 1.107 221 R CA 0.985 57.048 56.100 -0.061 0.000 0.980 221 R CB -0.962 29.293 30.300 -0.074 0.000 0.879 221 R HN 0.133 nan 8.270 nan 0.000 0.439 222 T N 1.307 115.846 114.554 -0.024 0.000 2.881 222 T HA -0.134 4.216 4.350 0.000 0.000 0.270 222 T C 1.211 175.907 174.700 -0.007 0.000 1.068 222 T CA 0.906 63.004 62.100 -0.003 0.000 1.131 222 T CB -0.071 68.795 68.868 -0.004 0.000 0.871 222 T HN 0.326 nan 8.240 nan 0.000 0.479 223 E N 1.614 121.804 120.200 -0.017 0.000 2.322 223 E HA -0.022 4.328 4.350 0.000 0.000 0.195 223 E C -0.234 176.361 176.600 -0.009 0.000 1.198 223 E CA -0.231 56.160 56.400 -0.014 0.000 1.132 223 E CB -0.173 29.515 29.700 -0.021 0.000 1.213 223 E HN 0.283 nan 8.360 nan 0.000 0.450 224 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 224 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 224 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 224 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 224 Q HN 0.000 nan 8.270 nan 0.000 0.481