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 2wwh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTDDKKKGKF IVFEGLDRSG KSTQSKLLVE YLKNNNVEVK HLYFPNRETG DATA SEQUENCE IGQIISKYLK MENSMSNETI HLLFSANRWE HMNEIKSLLL KGIWVVCDRY DATA SEQUENCE AYSGVAYSSG ALNLNKTWCM NPDQGLIKPD VVFYLNVPPN YAQNRSDYGE DATA SEQUENCE EIYEKVETQK KIYETYKHFA HEDYWINIDA TRKIEDIHND IVKEVTKIKV DATA SEQUENCE EPEEFNFLWS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 T N 1.747 116.313 114.554 0.019 0.000 3.145 2 T HA 0.290 4.640 4.350 0.001 0.000 0.348 2 T C -1.209 173.509 174.700 0.029 0.000 1.299 2 T CA 0.032 62.147 62.100 0.023 0.000 1.037 2 T CB 0.258 69.139 68.868 0.022 0.000 1.122 2 T HN 0.123 nan 8.240 nan 0.000 0.600 3 D N 2.353 122.773 120.400 0.033 0.000 2.193 3 D HA 0.334 4.975 4.640 0.001 0.000 0.244 3 D C 0.128 176.464 176.300 0.060 0.000 1.064 3 D CA -0.663 53.359 54.000 0.037 0.000 0.845 3 D CB 1.177 41.994 40.800 0.027 0.000 1.148 3 D HN 0.496 nan 8.370 nan 0.000 0.464 4 D N 1.336 121.781 120.400 0.076 0.000 2.593 4 D HA 0.129 4.769 4.640 0.001 0.000 0.241 4 D C -0.402 175.997 176.300 0.164 0.000 1.257 4 D CA -0.434 53.647 54.000 0.134 0.000 0.828 4 D CB 0.086 40.968 40.800 0.136 0.000 1.049 4 D HN 0.045 nan 8.370 nan 0.000 0.490 5 K N 1.014 121.449 120.400 0.059 0.000 2.183 5 K HA 0.208 4.529 4.320 0.001 0.000 0.274 5 K C 0.022 176.489 176.600 -0.221 0.000 1.009 5 K CA -0.914 55.330 56.287 -0.071 0.000 0.888 5 K CB 2.074 34.526 32.500 -0.080 0.000 1.078 5 K HN 0.017 nan 8.250 nan 0.000 0.459 6 K N 3.086 123.074 120.400 -0.688 0.000 2.436 6 K HA -0.059 4.262 4.320 0.001 0.000 0.282 6 K C -0.070 176.262 176.600 -0.446 0.000 1.044 6 K CA 0.735 56.449 56.287 -0.955 0.000 1.028 6 K CB 0.451 31.948 32.500 -1.673 0.000 0.919 6 K HN 0.502 nan 8.250 nan 0.000 0.474 7 K N 2.574 122.808 120.400 -0.277 0.000 2.474 7 K HA 0.136 4.457 4.320 0.001 0.000 0.204 7 K C 0.736 177.258 176.600 -0.129 0.000 1.220 7 K CA -0.017 56.178 56.287 -0.153 0.000 0.966 7 K CB 1.043 33.507 32.500 -0.061 0.000 1.049 7 K HN 0.720 nan 8.250 nan 0.000 0.554 8 G N 1.313 110.013 108.800 -0.166 0.000 2.528 8 G HA2 0.271 4.232 3.960 0.001 0.000 0.289 8 G HA3 0.271 4.232 3.960 0.001 0.000 0.289 8 G C -0.572 173.932 174.900 -0.658 0.000 1.192 8 G CA -0.372 44.570 45.100 -0.263 0.000 0.921 8 G HN -0.166 nan 8.290 nan 0.000 0.512 9 K N -0.428 119.097 120.400 -1.459 0.000 2.123 9 K HA 0.448 4.768 4.320 0.001 0.000 0.259 9 K C -1.438 174.829 176.600 -0.554 0.000 0.960 9 K CA -0.865 54.687 56.287 -1.224 0.000 0.872 9 K CB 1.874 33.153 32.500 -2.035 0.000 1.079 9 K HN 0.266 nan 8.250 nan 0.000 0.440 10 F N 3.663 123.317 119.950 -0.493 0.000 2.403 10 F HA 0.470 4.997 4.527 0.001 0.000 0.355 10 F C -0.758 174.867 175.800 -0.293 0.000 1.119 10 F CA -1.718 56.099 58.000 -0.305 0.000 1.007 10 F CB 0.273 39.105 39.000 -0.281 0.000 1.194 10 F HN 0.316 nan 8.300 nan 0.000 0.443 11 I N 6.623 127.188 120.570 -0.008 0.000 2.389 11 I HA 0.395 4.565 4.170 0.001 0.000 0.288 11 I C -0.918 175.006 176.117 -0.321 0.000 0.999 11 I CA -0.870 60.281 61.300 -0.248 0.000 1.129 11 I CB 1.913 39.895 38.000 -0.029 0.000 1.288 11 I HN 0.174 nan 8.210 nan 0.000 0.444 12 V N 6.729 126.316 119.914 -0.544 0.000 2.459 12 V HA 0.399 4.519 4.120 0.001 0.000 0.295 12 V C -0.437 175.434 176.094 -0.371 0.000 1.029 12 V CA -0.582 61.491 62.300 -0.378 0.000 0.874 12 V CB 1.578 33.142 31.823 -0.432 0.000 0.985 12 V HN 0.346 nan 8.190 nan 0.000 0.438 13 F N 3.205 123.179 119.950 0.039 0.000 2.404 13 F HA 0.535 5.063 4.527 0.001 0.000 0.345 13 F C 0.704 176.560 175.800 0.093 0.000 1.110 13 F CA -0.103 57.934 58.000 0.062 0.000 1.130 13 F CB 1.066 40.126 39.000 0.100 0.000 1.129 13 F HN 0.395 nan 8.300 nan 0.000 0.500 14 E N 1.265 121.584 120.200 0.197 0.000 2.320 14 E HA 0.824 5.174 4.350 0.001 0.000 0.264 14 E C -0.155 176.590 176.600 0.241 0.000 0.923 14 E CA -0.813 55.770 56.400 0.305 0.000 0.796 14 E CB 2.240 32.119 29.700 0.300 0.000 1.262 14 E HN 0.776 nan 8.360 nan 0.000 0.428 15 G N 0.230 109.198 108.800 0.280 0.000 2.328 15 G HA2 0.199 4.159 3.960 0.001 0.000 0.299 15 G HA3 0.199 4.159 3.960 0.001 0.000 0.299 15 G C -1.145 173.981 174.900 0.378 0.000 1.435 15 G CA -0.923 44.214 45.100 0.062 0.000 0.865 15 G HN 0.283 nan 8.290 nan 0.000 0.601 16 L N -0.159 121.263 121.223 0.330 0.000 2.482 16 L HA 0.320 4.661 4.340 0.001 0.000 0.242 16 L C 0.550 177.679 176.870 0.431 0.000 1.210 16 L CA -0.507 54.635 54.840 0.502 0.000 0.819 16 L CB 0.375 42.696 42.059 0.436 0.000 1.203 16 L HN 0.570 nan 8.230 nan 0.000 0.495 17 D N -0.234 120.451 120.400 0.474 0.000 2.455 17 D HA 0.150 4.790 4.640 0.001 0.000 0.241 17 D C 0.229 176.720 176.300 0.319 0.000 1.138 17 D CA 0.373 54.614 54.000 0.401 0.000 0.877 17 D CB 0.352 41.407 40.800 0.425 0.000 1.187 17 D HN 0.325 nan 8.370 nan 0.000 0.451 18 R N 0.549 121.193 120.500 0.240 0.000 3.951 18 R HA -0.198 4.142 4.340 0.001 0.000 0.352 18 R C 0.955 177.330 176.300 0.126 0.000 1.178 18 R CA 0.977 57.181 56.100 0.173 0.000 0.949 18 R CB -2.258 28.165 30.300 0.205 0.000 1.452 18 R HN 0.488 nan 8.270 nan 0.000 0.540 19 S N -1.763 114.019 115.700 0.136 0.000 2.607 19 S HA 0.302 4.772 4.470 0.001 0.000 0.224 19 S C 1.436 176.060 174.600 0.041 0.000 0.969 19 S CA 0.437 58.699 58.200 0.102 0.000 0.927 19 S CB 0.952 64.207 63.200 0.092 0.000 0.772 19 S HN 1.028 nan 8.310 nan 0.000 0.533 20 G N 1.347 110.154 108.800 0.012 0.000 2.154 20 G HA2 -0.224 3.737 3.960 0.001 0.000 0.186 20 G HA3 -0.224 3.737 3.960 0.001 0.000 0.186 20 G C 0.707 175.521 174.900 -0.143 0.000 1.000 20 G CA 0.150 45.219 45.100 -0.051 0.000 0.664 20 G HN 0.463 nan 8.290 nan 0.000 0.513 21 K N 0.682 121.014 120.400 -0.113 0.000 2.032 21 K HA -0.063 4.257 4.320 0.001 0.000 0.209 21 K C 2.610 179.064 176.600 -0.243 0.000 1.048 21 K CA 1.775 57.933 56.287 -0.215 0.000 0.927 21 K CB -0.266 32.243 32.500 0.015 0.000 0.712 21 K HN 0.346 nan 8.250 nan 0.000 0.441 22 S N 0.612 116.257 115.700 -0.092 0.000 2.368 22 S HA -0.117 4.353 4.470 0.001 0.000 0.225 22 S C 2.062 176.593 174.600 -0.115 0.000 1.030 22 S CA 1.671 59.839 58.200 -0.053 0.000 0.999 22 S CB -0.390 62.795 63.200 -0.025 0.000 0.844 22 S HN 0.335 nan 8.310 nan 0.000 0.459 23 T N 2.122 116.594 114.554 -0.137 0.000 2.746 23 T HA -0.092 4.259 4.350 0.001 0.000 0.267 23 T C 1.956 176.529 174.700 -0.212 0.000 1.039 23 T CA 1.096 63.110 62.100 -0.143 0.000 1.142 23 T CB -0.209 68.589 68.868 -0.116 0.000 0.866 23 T HN 0.258 nan 8.240 nan 0.000 0.444 24 Q N 0.858 120.460 119.800 -0.330 0.000 2.062 24 Q HA -0.006 4.335 4.340 0.001 0.000 0.196 24 Q C 2.881 178.642 176.000 -0.398 0.000 0.967 24 Q CA 1.606 57.166 55.803 -0.406 0.000 0.832 24 Q CB -0.655 27.711 28.738 -0.619 0.000 0.899 24 Q HN 0.683 nan 8.270 nan 0.000 0.442 25 S N 0.690 116.052 115.700 -0.564 0.000 2.368 25 S HA -0.110 4.360 4.470 0.001 0.000 0.224 25 S C 1.863 176.328 174.600 -0.225 0.000 1.029 25 S CA 0.939 58.956 58.200 -0.306 0.000 0.988 25 S CB -0.183 62.843 63.200 -0.289 0.000 0.838 25 S HN 0.211 nan 8.310 nan 0.000 0.462 26 K N 1.296 121.586 120.400 -0.184 0.000 2.015 26 K HA -0.080 4.240 4.320 0.001 0.000 0.216 26 K C 2.165 178.716 176.600 -0.081 0.000 1.052 26 K CA 1.970 58.205 56.287 -0.086 0.000 0.937 26 K CB -0.683 31.790 32.500 -0.045 0.000 0.719 26 K HN 0.339 nan 8.250 nan 0.000 0.446 27 L N 0.570 121.712 121.223 -0.136 0.000 2.012 27 L HA -0.225 4.115 4.340 0.001 0.000 0.210 27 L C 2.468 179.342 176.870 0.007 0.000 1.073 27 L CA 0.602 55.324 54.840 -0.197 0.000 0.748 27 L CB -0.482 41.270 42.059 -0.512 0.000 0.891 27 L HN 0.219 nan 8.230 nan 0.000 0.431 28 L N -0.361 120.930 121.223 0.114 0.000 1.970 28 L HA -0.191 4.149 4.340 0.001 0.000 0.212 28 L C 2.457 179.465 176.870 0.230 0.000 1.071 28 L CA 1.758 56.759 54.840 0.270 0.000 0.751 28 L CB -0.639 41.592 42.059 0.286 0.000 0.889 28 L HN -0.070 nan 8.230 nan 0.000 0.432 29 V N 0.276 120.256 119.914 0.110 0.000 2.278 29 V HA -0.368 3.753 4.120 0.001 0.000 0.251 29 V C 2.705 178.830 176.094 0.051 0.000 1.062 29 V CA 2.244 64.582 62.300 0.062 0.000 1.038 29 V CB -0.806 31.019 31.823 0.002 0.000 0.646 29 V HN 0.682 nan 8.190 nan 0.000 0.447 30 E N -0.730 119.500 120.200 0.051 0.000 2.077 30 E HA -0.285 4.066 4.350 0.001 0.000 0.193 30 E C 2.222 178.859 176.600 0.062 0.000 0.989 30 E CA 1.832 58.252 56.400 0.033 0.000 0.800 30 E CB -0.270 29.436 29.700 0.009 0.000 0.746 30 E HN 0.761 nan 8.360 nan 0.000 0.452 31 Y N 1.066 121.376 120.300 0.018 0.000 2.293 31 Y HA -0.108 4.443 4.550 0.001 0.000 0.291 31 Y C 1.959 177.838 175.900 -0.034 0.000 1.137 31 Y CA 1.245 59.365 58.100 0.032 0.000 1.202 31 Y CB -0.120 38.417 38.460 0.129 0.000 0.990 31 Y HN 0.010 nan 8.280 nan 0.000 0.537 32 L N 0.105 121.281 121.223 -0.078 0.000 2.156 32 L HA -0.165 4.176 4.340 0.001 0.000 0.208 32 L C 2.251 178.946 176.870 -0.291 0.000 1.095 32 L CA 1.366 56.043 54.840 -0.272 0.000 0.770 32 L CB -0.395 41.561 42.059 -0.171 0.000 0.914 32 L HN 0.160 nan 8.230 nan 0.000 0.439 33 K N -0.064 120.231 120.400 -0.176 0.000 2.288 33 K HA -0.029 4.292 4.320 0.001 0.000 0.201 33 K C 0.824 177.331 176.600 -0.155 0.000 1.048 33 K CA 0.548 56.752 56.287 -0.139 0.000 0.956 33 K CB 0.109 32.566 32.500 -0.071 0.000 0.746 33 K HN 0.297 nan 8.250 nan 0.000 0.461 34 N N 1.151 119.733 118.700 -0.197 0.000 2.327 34 N HA 0.030 4.771 4.740 0.001 0.000 0.231 34 N C -0.468 174.899 175.510 -0.238 0.000 1.130 34 N CA 0.310 53.254 53.050 -0.177 0.000 0.845 34 N CB 0.383 38.788 38.487 -0.137 0.000 1.073 34 N HN 0.180 nan 8.380 nan 0.000 0.496 35 N N 0.696 119.228 118.700 -0.280 0.000 2.545 35 N HA 0.031 4.772 4.740 0.001 0.000 0.283 35 N C -0.421 174.952 175.510 -0.228 0.000 1.596 35 N CA -0.170 52.710 53.050 -0.284 0.000 0.862 35 N CB 0.472 38.699 38.487 -0.432 0.000 1.422 35 N HN -0.079 nan 8.380 nan 0.000 0.489 36 N N 0.218 118.814 118.700 -0.173 0.000 2.650 36 N HA -0.170 4.570 4.740 0.001 0.000 0.249 36 N C -0.864 174.544 175.510 -0.171 0.000 1.155 36 N CA 0.622 53.588 53.050 -0.139 0.000 0.747 36 N CB -0.689 37.735 38.487 -0.104 0.000 1.132 36 N HN 0.132 nan 8.380 nan 0.000 0.564 37 V N 0.727 120.487 119.914 -0.256 0.000 2.439 37 V HA 0.225 4.346 4.120 0.001 0.000 0.282 37 V C 0.515 176.447 176.094 -0.270 0.000 1.039 37 V CA -0.517 61.567 62.300 -0.361 0.000 0.913 37 V CB 1.610 33.033 31.823 -0.667 0.000 0.983 37 V HN 0.097 nan 8.190 nan 0.000 0.460 38 E N 3.052 123.142 120.200 -0.183 0.000 2.266 38 E HA 0.627 4.978 4.350 0.001 0.000 0.277 38 E C -1.088 175.503 176.600 -0.016 0.000 1.018 38 E CA -0.267 56.091 56.400 -0.069 0.000 0.840 38 E CB 2.312 32.010 29.700 -0.003 0.000 1.082 38 E HN 0.411 nan 8.360 nan 0.000 0.395 39 V N 2.682 122.614 119.914 0.030 0.000 2.924 39 V HA 0.349 4.469 4.120 0.001 0.000 0.300 39 V C -1.762 174.399 176.094 0.111 0.000 1.227 39 V CA -0.731 61.636 62.300 0.111 0.000 0.954 39 V CB 2.222 34.105 31.823 0.101 0.000 1.055 39 V HN 0.525 nan 8.190 nan 0.000 0.429 40 K N 3.530 124.014 120.400 0.140 0.000 2.182 40 K HA 0.509 4.829 4.320 0.001 0.000 0.262 40 K C -0.694 176.030 176.600 0.207 0.000 0.957 40 K CA -0.459 55.912 56.287 0.139 0.000 0.842 40 K CB 1.063 33.622 32.500 0.098 0.000 1.099 40 K HN 0.906 nan 8.250 nan 0.000 0.438 41 H N 5.150 124.280 119.070 0.101 0.000 2.652 41 H HA 0.320 4.877 4.556 0.001 0.000 0.298 41 H C -0.658 174.746 175.328 0.126 0.000 1.076 41 H CA -0.619 55.507 56.048 0.130 0.000 1.360 41 H CB 0.490 30.329 29.762 0.128 0.000 1.421 41 H HN 0.333 nan 8.280 nan 0.000 0.464 42 L N 5.168 126.628 121.223 0.394 0.000 2.298 42 L HA 0.468 4.808 4.340 0.001 0.000 0.268 42 L C -1.236 175.683 176.870 0.082 0.000 1.010 42 L CA -1.291 53.549 54.840 -0.000 0.000 0.812 42 L CB 1.752 43.704 42.059 -0.177 0.000 1.331 42 L HN 0.705 nan 8.230 nan 0.000 0.450 43 Y N -1.477 118.556 120.300 -0.445 0.000 2.521 43 Y HA 0.626 5.176 4.550 0.001 0.000 0.328 43 Y C -1.723 173.756 175.900 -0.702 0.000 1.151 43 Y CA -1.563 56.327 58.100 -0.350 0.000 1.054 43 Y CB 0.691 39.034 38.460 -0.195 0.000 1.338 43 Y HN 0.164 nan 8.280 nan 0.000 0.453 44 F N 3.153 123.249 119.950 0.243 0.000 2.532 44 F HA 0.769 5.296 4.527 0.001 0.000 0.321 44 F C -2.385 173.582 175.800 0.278 0.000 1.089 44 F CA -2.513 55.609 58.000 0.203 0.000 0.926 44 F CB 2.094 41.207 39.000 0.189 0.000 1.168 44 F HN 0.288 nan 8.300 nan 0.000 0.459 45 P HA 0.078 nan 4.420 nan 0.000 0.278 45 P C -0.859 176.623 177.300 0.304 0.000 1.238 45 P CA -0.389 63.004 63.100 0.488 0.000 0.794 45 P CB 0.897 32.868 31.700 0.453 0.000 0.955 46 N N 2.277 121.082 118.700 0.175 0.000 2.415 46 N HA 0.055 4.795 4.740 0.001 0.000 0.246 46 N C 0.711 176.313 175.510 0.154 0.000 1.078 46 N CA -0.124 52.929 53.050 0.005 0.000 0.942 46 N CB 0.056 38.426 38.487 -0.196 0.000 1.140 46 N HN 0.210 nan 8.380 nan 0.000 0.501 47 R N 1.903 122.515 120.500 0.187 0.000 2.320 47 R HA 0.086 4.426 4.340 0.001 0.000 0.211 47 R C 0.222 176.590 176.300 0.114 0.000 0.931 47 R CA 0.165 56.353 56.100 0.146 0.000 1.071 47 R CB 0.473 30.862 30.300 0.148 0.000 1.025 47 R HN 0.492 nan 8.270 nan 0.000 0.495 48 E N 0.629 120.898 120.200 0.115 0.000 2.216 48 E HA -0.034 4.316 4.350 0.001 0.000 0.192 48 E C 1.224 177.867 176.600 0.072 0.000 0.973 48 E CA 0.793 57.247 56.400 0.089 0.000 0.851 48 E CB -0.162 29.591 29.700 0.089 0.000 0.804 48 E HN 0.277 nan 8.360 nan 0.000 0.477 49 T N -1.705 112.899 114.554 0.085 0.000 2.748 49 T HA 0.225 4.576 4.350 0.001 0.000 0.304 49 T C 1.564 176.291 174.700 0.044 0.000 1.041 49 T CA 0.043 62.178 62.100 0.060 0.000 1.033 49 T CB 1.170 70.076 68.868 0.064 0.000 0.995 49 T HN 0.042 nan 8.240 nan 0.000 0.536 50 G N 0.370 109.185 108.800 0.025 0.000 2.480 50 G HA2 -0.148 3.812 3.960 0.001 0.000 0.216 50 G HA3 -0.148 3.812 3.960 0.001 0.000 0.216 50 G C 1.509 176.419 174.900 0.016 0.000 1.200 50 G CA 0.980 46.090 45.100 0.017 0.000 0.782 50 G HN 0.803 nan 8.290 nan 0.000 0.554 51 I N 1.444 122.022 120.570 0.014 0.000 2.194 51 I HA -0.168 4.002 4.170 0.001 0.000 0.246 51 I C 3.032 179.153 176.117 0.006 0.000 1.093 51 I CA 1.145 62.447 61.300 0.005 0.000 1.355 51 I CB -0.433 37.576 38.000 0.016 0.000 1.046 51 I HN 0.278 nan 8.210 nan 0.000 0.413 52 G N -0.358 108.469 108.800 0.045 0.000 2.408 52 G HA2 -0.230 3.730 3.960 0.001 0.000 0.217 52 G HA3 -0.230 3.730 3.960 0.001 0.000 0.217 52 G C 1.566 176.494 174.900 0.048 0.000 1.150 52 G CA 0.297 45.436 45.100 0.065 0.000 0.776 52 G HN 0.385 nan 8.290 nan 0.000 0.542 53 Q N -0.325 119.500 119.800 0.041 0.000 2.170 53 Q HA -0.009 4.332 4.340 0.001 0.000 0.203 53 Q C 2.501 178.518 176.000 0.028 0.000 0.976 53 Q CA 0.999 56.824 55.803 0.038 0.000 0.858 53 Q CB -0.163 28.594 28.738 0.032 0.000 0.907 53 Q HN 0.586 nan 8.270 nan 0.000 0.433 54 I N -0.218 120.358 120.570 0.010 0.000 2.333 54 I HA -0.229 3.941 4.170 0.001 0.000 0.246 54 I C 2.013 178.127 176.117 -0.006 0.000 1.106 54 I CA 0.776 62.078 61.300 0.002 0.000 1.411 54 I CB -0.258 37.731 38.000 -0.018 0.000 1.082 54 I HN 0.168 nan 8.210 nan 0.000 0.420 55 I N 0.439 120.967 120.570 -0.070 0.000 2.091 55 I HA -0.383 3.788 4.170 0.001 0.000 0.239 55 I C 2.869 179.014 176.117 0.047 0.000 1.061 55 I CA 1.818 63.038 61.300 -0.134 0.000 1.317 55 I CB -0.495 37.331 38.000 -0.289 0.000 1.031 55 I HN 0.234 nan 8.210 nan 0.000 0.401 56 S N 0.548 116.285 115.700 0.061 0.000 2.368 56 S HA -0.306 4.164 4.470 0.001 0.000 0.226 56 S C 2.121 176.767 174.600 0.077 0.000 1.044 56 S CA 1.973 60.225 58.200 0.087 0.000 1.062 56 S CB -0.243 63.001 63.200 0.074 0.000 0.931 56 S HN 0.299 nan 8.310 nan 0.000 0.440 57 K N -0.931 119.509 120.400 0.067 0.000 2.063 57 K HA -0.149 4.171 4.320 0.001 0.000 0.208 57 K C 2.053 178.693 176.600 0.066 0.000 1.048 57 K CA 1.763 58.082 56.287 0.053 0.000 0.928 57 K CB -0.427 32.102 32.500 0.049 0.000 0.713 57 K HN 0.616 nan 8.250 nan 0.000 0.442 58 Y N 1.454 121.740 120.300 -0.023 0.000 2.128 58 Y HA -0.238 4.312 4.550 0.001 0.000 0.284 58 Y C 1.686 177.567 175.900 -0.031 0.000 1.154 58 Y CA 1.536 59.621 58.100 -0.025 0.000 1.149 58 Y CB -0.276 38.165 38.460 -0.032 0.000 0.976 58 Y HN -0.030 nan 8.280 nan 0.000 0.505 59 L N 0.088 121.321 121.223 0.016 0.000 2.083 59 L HA -0.228 4.113 4.340 0.001 0.000 0.209 59 L C 2.051 178.832 176.870 -0.148 0.000 1.083 59 L CA 1.733 56.522 54.840 -0.086 0.000 0.752 59 L CB -0.450 41.683 42.059 0.123 0.000 0.899 59 L HN 0.143 nan 8.230 nan 0.000 0.433 60 K N -0.345 120.007 120.400 -0.079 0.000 2.487 60 K HA 0.111 4.432 4.320 0.001 0.000 0.192 60 K C 0.483 177.025 176.600 -0.096 0.000 1.027 60 K CA -0.046 56.200 56.287 -0.068 0.000 1.054 60 K CB 0.191 32.678 32.500 -0.022 0.000 0.824 60 K HN 0.107 nan 8.250 nan 0.000 0.510 61 M N -0.038 119.467 119.600 -0.158 0.000 2.576 61 M HA -0.298 4.182 4.480 0.001 0.000 0.200 61 M C 0.052 176.310 176.300 -0.071 0.000 0.487 61 M CA 0.886 56.098 55.300 -0.146 0.000 0.553 61 M CB -1.373 31.142 32.600 -0.141 0.000 2.042 61 M HN 0.195 nan 8.290 nan 0.000 0.758 62 E N 0.110 120.285 120.200 -0.042 0.000 2.447 62 E HA 0.025 4.376 4.350 0.001 0.000 0.195 62 E C 0.683 177.284 176.600 0.002 0.000 1.028 62 E CA 0.680 57.072 56.400 -0.014 0.000 0.876 62 E CB 0.261 29.959 29.700 -0.003 0.000 0.885 62 E HN 0.791 nan 8.360 nan 0.000 0.500 63 N N -0.926 117.780 118.700 0.011 0.000 2.831 63 N HA 0.255 4.995 4.740 0.001 0.000 0.276 63 N C -1.162 174.378 175.510 0.050 0.000 1.416 63 N CA -0.772 52.300 53.050 0.037 0.000 0.799 63 N CB 1.632 40.154 38.487 0.059 0.000 1.554 63 N HN -0.283 nan 8.380 nan 0.000 0.541 64 S N -0.664 115.085 115.700 0.082 0.000 2.568 64 S HA 0.789 5.259 4.470 0.001 0.000 0.293 64 S C -0.716 173.988 174.600 0.175 0.000 1.089 64 S CA -0.765 57.514 58.200 0.132 0.000 0.945 64 S CB 0.996 64.243 63.200 0.079 0.000 1.077 64 S HN 0.620 nan 8.310 nan 0.000 0.485 65 M N 1.327 121.080 119.600 0.256 0.000 2.618 65 M HA 0.457 4.938 4.480 0.001 0.000 0.281 65 M C -0.348 176.033 176.300 0.134 0.000 1.267 65 M CA -0.870 54.517 55.300 0.145 0.000 0.845 65 M CB 2.101 34.733 32.600 0.054 0.000 1.732 65 M HN 0.675 nan 8.290 nan 0.000 0.461 66 S N -0.191 115.555 115.700 0.076 0.000 2.592 66 S HA 0.251 4.722 4.470 0.001 0.000 0.271 66 S C 0.336 174.979 174.600 0.073 0.000 1.326 66 S CA -0.308 57.934 58.200 0.070 0.000 1.024 66 S CB 0.536 63.760 63.200 0.040 0.000 0.921 66 S HN 0.847 nan 8.310 nan 0.000 0.527 67 N N 1.547 120.295 118.700 0.081 0.000 2.037 67 N HA -0.215 4.525 4.740 0.001 0.000 0.196 67 N C 1.432 177.014 175.510 0.120 0.000 1.034 67 N CA 2.016 55.126 53.050 0.100 0.000 0.861 67 N CB -0.281 38.228 38.487 0.036 0.000 1.039 67 N HN 0.737 nan 8.380 nan 0.000 0.427 68 E N -0.250 119.981 120.200 0.052 0.000 2.208 68 E HA -0.053 4.298 4.350 0.001 0.000 0.193 68 E C 1.936 178.706 176.600 0.284 0.000 0.988 68 E CA 0.940 57.445 56.400 0.175 0.000 0.828 68 E CB -0.050 29.645 29.700 -0.008 0.000 0.763 68 E HN 0.308 nan 8.360 nan 0.000 0.478 69 T N 0.744 115.384 114.554 0.143 0.000 2.737 69 T HA -0.114 4.236 4.350 0.001 0.000 0.265 69 T C 1.808 176.539 174.700 0.052 0.000 1.038 69 T CA 0.911 63.067 62.100 0.093 0.000 1.144 69 T CB -0.211 68.681 68.868 0.039 0.000 0.866 69 T HN 0.075 nan 8.240 nan 0.000 0.434 70 I N 0.770 121.332 120.570 -0.014 0.000 2.546 70 I HA -0.066 4.105 4.170 0.001 0.000 0.255 70 I C 2.120 178.299 176.117 0.105 0.000 1.163 70 I CA 1.208 62.406 61.300 -0.171 0.000 1.457 70 I CB -0.436 37.216 38.000 -0.580 0.000 1.092 70 I HN 0.296 nan 8.210 nan 0.000 0.434 71 H N 0.031 119.235 119.070 0.224 0.000 2.357 71 H HA -0.052 4.504 4.556 0.001 0.000 0.301 71 H C 2.002 177.502 175.328 0.287 0.000 1.082 71 H CA 2.039 58.308 56.048 0.368 0.000 1.342 71 H CB -0.092 29.927 29.762 0.428 0.000 1.389 71 H HN 0.355 nan 8.280 nan 0.000 0.511 72 L N -0.236 121.124 121.223 0.228 0.000 2.156 72 L HA -0.088 4.253 4.340 0.001 0.000 0.208 72 L C 2.369 179.257 176.870 0.030 0.000 1.095 72 L CA 0.489 55.390 54.840 0.103 0.000 0.770 72 L CB -0.300 41.843 42.059 0.139 0.000 0.914 72 L HN 0.311 nan 8.230 nan 0.000 0.439 73 L N -1.066 120.152 121.223 -0.008 0.000 2.012 73 L HA -0.250 4.090 4.340 0.001 0.000 0.210 73 L C 2.597 179.427 176.870 -0.067 0.000 1.073 73 L CA 1.485 56.277 54.840 -0.080 0.000 0.748 73 L CB -0.637 41.307 42.059 -0.192 0.000 0.891 73 L HN 0.134 nan 8.230 nan 0.000 0.431 74 F N -0.223 119.695 119.950 -0.053 0.000 2.202 74 F HA -0.264 4.264 4.527 0.001 0.000 0.301 74 F C 2.970 178.693 175.800 -0.128 0.000 1.082 74 F CA 1.777 59.739 58.000 -0.065 0.000 1.313 74 F CB -0.625 38.318 39.000 -0.095 0.000 1.024 74 F HN 0.046 nan 8.300 nan 0.000 0.495 75 S N -0.659 115.066 115.700 0.041 0.000 2.395 75 S HA 0.009 4.479 4.470 0.001 0.000 0.225 75 S C 2.247 176.940 174.600 0.154 0.000 1.027 75 S CA 0.803 59.003 58.200 -0.001 0.000 0.965 75 S CB -0.392 62.810 63.200 0.004 0.000 0.812 75 S HN 0.251 nan 8.310 nan 0.000 0.482 76 A N 1.866 124.772 122.820 0.143 0.000 1.929 76 A HA -0.048 4.273 4.320 0.001 0.000 0.216 76 A C 2.024 179.705 177.584 0.161 0.000 1.176 76 A CA 1.433 53.576 52.037 0.176 0.000 0.628 76 A CB -1.113 17.925 19.000 0.063 0.000 0.816 76 A HN 0.743 nan 8.150 nan 0.000 0.444 77 N N -0.594 118.176 118.700 0.117 0.000 2.192 77 N HA -0.207 4.534 4.740 0.001 0.000 0.188 77 N C 1.959 177.612 175.510 0.239 0.000 1.013 77 N CA 1.261 54.430 53.050 0.198 0.000 0.863 77 N CB -0.076 38.539 38.487 0.213 0.000 0.990 77 N HN 0.503 nan 8.380 nan 0.000 0.430 78 R N -0.855 119.560 120.500 -0.142 0.000 2.093 78 R HA -0.066 4.274 4.340 0.001 0.000 0.224 78 R C 1.860 178.066 176.300 -0.156 0.000 1.101 78 R CA 1.224 57.015 56.100 -0.516 0.000 0.979 78 R CB -0.182 29.561 30.300 -0.928 0.000 0.877 78 R HN 0.352 nan 8.270 nan 0.000 0.441 79 W N 1.872 123.121 121.300 -0.085 0.000 2.418 79 W HA -0.119 4.541 4.660 0.001 0.000 0.292 79 W C 1.954 178.453 176.519 -0.032 0.000 1.213 79 W CA 1.038 58.351 57.345 -0.054 0.000 1.283 79 W CB -0.192 29.221 29.460 -0.079 0.000 1.119 79 W HN 0.218 nan 8.180 nan 0.000 0.542 80 E N -0.495 119.802 120.200 0.161 0.000 2.501 80 E HA -0.225 4.125 4.350 0.001 0.000 0.203 80 E C 0.659 177.122 176.600 -0.228 0.000 1.072 80 E CA 1.470 57.845 56.400 -0.042 0.000 0.885 80 E CB -0.624 29.011 29.700 -0.108 0.000 0.813 80 E HN 0.475 nan 8.360 nan 0.000 0.556 81 H N -1.174 117.980 119.070 0.139 0.000 2.755 81 H HA 0.253 4.810 4.556 0.001 0.000 0.273 81 H C 1.335 176.717 175.328 0.089 0.000 1.055 81 H CA -0.175 55.960 56.048 0.145 0.000 1.191 81 H CB 0.525 30.476 29.762 0.314 0.000 1.536 81 H HN 0.072 nan 8.280 nan 0.000 0.529 82 M N 0.330 120.011 119.600 0.136 0.000 2.229 82 M HA -0.107 4.373 4.480 0.001 0.000 0.264 82 M C 1.314 177.626 176.300 0.019 0.000 1.063 82 M CA 1.170 56.507 55.300 0.062 0.000 1.114 82 M CB -0.427 32.212 32.600 0.065 0.000 1.387 82 M HN 0.444 nan 8.290 nan 0.000 0.420 83 N N -0.275 118.442 118.700 0.029 0.000 2.109 83 N HA -0.144 4.596 4.740 0.001 0.000 0.188 83 N C 1.656 177.168 175.510 0.003 0.000 1.034 83 N CA 0.869 53.920 53.050 0.001 0.000 0.846 83 N CB -0.187 38.302 38.487 0.004 0.000 1.010 83 N HN 0.436 nan 8.380 nan 0.000 0.425 84 E N 1.356 121.573 120.200 0.029 0.000 2.045 84 E HA -0.218 4.133 4.350 0.001 0.000 0.212 84 E C 2.130 178.739 176.600 0.015 0.000 1.039 84 E CA 1.340 57.764 56.400 0.040 0.000 0.860 84 E CB -0.166 29.591 29.700 0.096 0.000 0.776 84 E HN 0.238 nan 8.360 nan 0.000 0.467 85 I N 0.772 121.345 120.570 0.005 0.000 2.118 85 I HA -0.341 3.830 4.170 0.001 0.000 0.241 85 I C 2.670 178.728 176.117 -0.098 0.000 1.070 85 I CA 1.824 63.070 61.300 -0.091 0.000 1.327 85 I CB -0.348 37.555 38.000 -0.161 0.000 1.034 85 I HN 0.123 nan 8.210 nan 0.000 0.405 86 K N 1.033 121.371 120.400 -0.104 0.000 2.020 86 K HA -0.209 4.111 4.320 0.001 0.000 0.212 86 K C 2.084 178.689 176.600 0.008 0.000 1.050 86 K CA 2.377 58.581 56.287 -0.138 0.000 0.929 86 K CB -0.495 31.854 32.500 -0.252 0.000 0.714 86 K HN 0.121 nan 8.250 nan 0.000 0.443 87 S N 0.634 116.335 115.700 0.002 0.000 2.365 87 S HA -0.135 4.336 4.470 0.001 0.000 0.225 87 S C 1.817 176.445 174.600 0.047 0.000 1.039 87 S CA 1.686 59.905 58.200 0.032 0.000 1.033 87 S CB -0.406 62.806 63.200 0.021 0.000 0.887 87 S HN 0.307 nan 8.310 nan 0.000 0.447 88 L N 0.625 121.866 121.223 0.030 0.000 2.027 88 L HA -0.083 4.257 4.340 0.001 0.000 0.206 88 L C 2.173 179.071 176.870 0.048 0.000 1.074 88 L CA 1.087 55.948 54.840 0.034 0.000 0.745 88 L CB -0.484 41.584 42.059 0.015 0.000 0.898 88 L HN 0.283 nan 8.230 nan 0.000 0.433 89 L N -0.991 120.264 121.223 0.052 0.000 2.217 89 L HA -0.163 4.177 4.340 0.001 0.000 0.211 89 L C 2.436 179.346 176.870 0.066 0.000 1.107 89 L CA 0.599 55.464 54.840 0.043 0.000 0.783 89 L CB -0.353 41.734 42.059 0.046 0.000 0.919 89 L HN 0.243 nan 8.230 nan 0.000 0.442 90 L N 0.033 121.356 121.223 0.168 0.000 2.042 90 L HA -0.247 4.093 4.340 0.001 0.000 0.210 90 L C 2.415 179.321 176.870 0.060 0.000 1.076 90 L CA 1.624 56.543 54.840 0.131 0.000 0.749 90 L CB -0.341 41.812 42.059 0.157 0.000 0.893 90 L HN 0.280 nan 8.230 nan 0.000 0.432 91 K N -0.726 119.710 120.400 0.059 0.000 2.439 91 K HA 0.007 4.327 4.320 0.001 0.000 0.197 91 K C 1.232 177.863 176.600 0.052 0.000 1.041 91 K CA 0.660 56.976 56.287 0.049 0.000 0.970 91 K CB 0.120 32.649 32.500 0.048 0.000 0.773 91 K HN 0.504 nan 8.250 nan 0.000 0.479 92 G N 1.218 110.053 108.800 0.058 0.000 2.179 92 G HA2 -0.220 3.741 3.960 0.001 0.000 0.220 92 G HA3 -0.220 3.741 3.960 0.001 0.000 0.220 92 G C 0.124 175.134 174.900 0.184 0.000 0.990 92 G CA -0.464 44.690 45.100 0.090 0.000 0.646 92 G HN 0.172 nan 8.290 nan 0.000 0.517 93 I N 1.234 121.896 120.570 0.152 0.000 2.471 93 I HA 0.276 4.446 4.170 0.001 0.000 0.286 93 I C 0.808 177.091 176.117 0.276 0.000 1.079 93 I CA -0.660 60.759 61.300 0.197 0.000 1.398 93 I CB 0.282 38.351 38.000 0.114 0.000 1.403 93 I HN 0.066 nan 8.210 nan 0.000 0.530 94 W N 5.906 127.209 121.300 0.005 0.000 2.150 94 W HA 0.354 5.015 4.660 0.000 0.000 0.341 94 W C -0.179 176.355 176.519 0.025 0.000 1.276 94 W CA -0.319 57.037 57.345 0.019 0.000 1.238 94 W CB 0.234 29.718 29.460 0.039 0.000 1.128 94 W HN 0.039 nan 8.180 nan 0.000 0.581 95 V N 3.136 123.189 119.914 0.232 0.000 2.444 95 V HA 0.371 4.491 4.120 0.001 0.000 0.294 95 V C -0.660 175.629 176.094 0.325 0.000 1.022 95 V CA -1.130 61.273 62.300 0.172 0.000 0.850 95 V CB 1.530 33.283 31.823 -0.116 0.000 0.992 95 V HN 0.216 nan 8.190 nan 0.000 0.426 96 V N 4.398 124.491 119.914 0.300 0.000 2.357 96 V HA 0.401 4.522 4.120 0.001 0.000 0.284 96 V C -0.238 176.054 176.094 0.330 0.000 1.018 96 V CA -0.371 62.107 62.300 0.297 0.000 0.841 96 V CB 1.483 33.438 31.823 0.220 0.000 0.991 96 V HN 0.990 nan 8.190 nan 0.000 0.437 97 C N 5.031 124.545 119.300 0.356 0.000 2.340 97 C HA 0.520 4.981 4.460 0.001 0.000 0.323 97 C C -0.357 174.870 174.990 0.394 0.000 1.260 97 C CA -0.744 58.503 59.018 0.383 0.000 1.464 97 C CB 0.836 28.846 27.740 0.451 0.000 2.156 97 C HN 0.921 nan 8.230 nan 0.000 0.476 98 D N 5.783 126.448 120.400 0.442 0.000 2.365 98 D HA 0.383 5.024 4.640 0.001 0.000 0.237 98 D C 0.084 176.640 176.300 0.427 0.000 1.190 98 D CA 0.591 54.853 54.000 0.436 0.000 0.867 98 D CB 0.235 41.287 40.800 0.421 0.000 1.050 98 D HN 0.797 nan 8.370 nan 0.000 0.491 99 R N 1.156 121.928 120.500 0.454 0.000 1.344 99 R HA -0.228 4.112 4.340 0.001 0.000 0.438 99 R C -1.334 175.376 176.300 0.685 0.000 1.330 99 R CA 0.101 56.505 56.100 0.507 0.000 1.237 99 R CB -1.014 29.542 30.300 0.426 0.000 3.375 99 R HN 0.620 nan 8.270 nan 0.000 0.516 100 Y N -1.247 119.288 120.300 0.391 0.000 2.982 100 Y HA 0.422 4.972 4.550 0.001 0.000 0.312 100 Y C 0.485 176.414 175.900 0.049 0.000 1.601 100 Y CA 0.318 58.558 58.100 0.233 0.000 1.092 100 Y CB 0.154 38.779 38.460 0.275 0.000 1.918 100 Y HN 0.634 nan 8.280 nan 0.000 0.425 101 A N 0.064 122.539 122.820 -0.575 0.000 2.131 101 A HA -0.153 4.167 4.320 0.001 0.000 0.220 101 A C 1.334 178.801 177.584 -0.196 0.000 1.158 101 A CA 2.071 53.807 52.037 -0.502 0.000 0.665 101 A CB -1.125 17.425 19.000 -0.750 0.000 0.795 101 A HN 0.664 nan 8.150 nan 0.000 0.460 102 Y N -0.233 120.174 120.300 0.178 0.000 2.130 102 Y HA -0.130 4.421 4.550 0.001 0.000 0.287 102 Y C 2.956 179.023 175.900 0.278 0.000 1.124 102 Y CA 1.179 59.369 58.100 0.151 0.000 1.118 102 Y CB -1.012 37.604 38.460 0.260 0.000 0.994 102 Y HN 0.207 nan 8.280 nan 0.000 0.497 103 S N 0.244 116.233 115.700 0.481 0.000 2.393 103 S HA -0.310 4.161 4.470 0.001 0.000 0.234 103 S C 2.407 177.097 174.600 0.150 0.000 1.064 103 S CA 1.654 60.054 58.200 0.333 0.000 1.088 103 S CB -1.244 62.084 63.200 0.213 0.000 0.939 103 S HN 0.720 nan 8.310 nan 0.000 0.448 104 G N 0.698 109.523 108.800 0.041 0.000 2.446 104 G HA2 -0.192 3.768 3.960 0.001 0.000 0.217 104 G HA3 -0.192 3.768 3.960 0.001 0.000 0.217 104 G C 1.448 176.471 174.900 0.204 0.000 1.168 104 G CA 1.298 46.395 45.100 -0.006 0.000 0.771 104 G HN 0.471 nan 8.290 nan 0.000 0.551 105 V N 1.266 121.330 119.914 0.250 0.000 2.407 105 V HA 0.019 4.140 4.120 0.001 0.000 0.245 105 V C 3.266 179.404 176.094 0.073 0.000 1.041 105 V CA 1.751 64.188 62.300 0.228 0.000 1.040 105 V CB -0.714 31.291 31.823 0.303 0.000 0.671 105 V HN 0.487 nan 8.190 nan 0.000 0.455 106 A N -0.678 122.158 122.820 0.028 0.000 1.858 106 A HA -0.235 4.085 4.320 0.001 0.000 0.216 106 A C 2.100 179.510 177.584 -0.289 0.000 1.190 106 A CA 2.007 53.871 52.037 -0.287 0.000 0.617 106 A CB -0.884 17.571 19.000 -0.909 0.000 0.827 106 A HN 0.544 nan 8.150 nan 0.000 0.443 107 Y N 0.465 120.620 120.300 -0.242 0.000 2.145 107 Y HA -0.189 4.361 4.550 0.001 0.000 0.286 107 Y C 3.128 178.900 175.900 -0.214 0.000 1.145 107 Y CA 1.871 59.797 58.100 -0.291 0.000 1.148 107 Y CB -0.236 38.015 38.460 -0.349 0.000 0.981 107 Y HN 0.282 nan 8.280 nan 0.000 0.507 108 S N -0.767 114.982 115.700 0.081 0.000 2.387 108 S HA -0.158 4.312 4.470 0.001 0.000 0.226 108 S C 2.193 176.793 174.600 0.000 0.000 1.026 108 S CA 1.218 59.490 58.200 0.121 0.000 0.972 108 S CB -0.459 62.922 63.200 0.301 0.000 0.814 108 S HN 0.593 nan 8.310 nan 0.000 0.477 109 S N 1.344 117.007 115.700 -0.061 0.000 2.414 109 S HA 0.060 4.531 4.470 0.001 0.000 0.227 109 S C 2.010 176.538 174.600 -0.119 0.000 1.022 109 S CA 0.918 59.050 58.200 -0.114 0.000 0.958 109 S CB -0.809 62.282 63.200 -0.181 0.000 0.797 109 S HN 0.471 nan 8.310 nan 0.000 0.493 110 G N 1.240 109.950 108.800 -0.150 0.000 2.404 110 G HA2 0.287 4.247 3.960 0.001 0.000 0.213 110 G HA3 0.287 4.247 3.960 0.001 0.000 0.213 110 G C 1.586 176.421 174.900 -0.108 0.000 1.189 110 G CA 0.549 45.559 45.100 -0.150 0.000 0.796 110 G HN 0.731 nan 8.290 nan 0.000 0.532 111 A N -0.286 122.453 122.820 -0.135 0.000 1.984 111 A HA 0.450 4.770 4.320 0.001 0.000 0.214 111 A C 2.025 179.654 177.584 0.075 0.000 1.173 111 A CA 0.507 52.513 52.037 -0.052 0.000 0.673 111 A CB -0.024 18.842 19.000 -0.222 0.000 0.830 111 A HN 0.297 nan 8.150 nan 0.000 0.453 112 L N -1.323 119.939 121.223 0.067 0.000 2.766 112 L HA 0.239 4.579 4.340 0.001 0.000 0.242 112 L C 0.245 177.128 176.870 0.022 0.000 1.136 112 L CA -0.109 54.794 54.840 0.106 0.000 0.933 112 L CB -0.032 42.128 42.059 0.169 0.000 1.241 112 L HN 0.377 nan 8.230 nan 0.000 0.522 113 N N 0.989 119.678 118.700 -0.017 0.000 2.741 113 N HA -0.163 4.577 4.740 0.001 0.000 0.251 113 N C 0.050 175.508 175.510 -0.087 0.000 1.112 113 N CA 0.508 53.527 53.050 -0.052 0.000 0.750 113 N CB -0.934 37.530 38.487 -0.039 0.000 1.119 113 N HN 0.290 nan 8.380 nan 0.000 0.561 114 L N 0.824 121.989 121.223 -0.096 0.000 2.464 114 L HA 0.145 4.485 4.340 0.001 0.000 0.264 114 L C 1.379 178.175 176.870 -0.123 0.000 1.199 114 L CA -0.237 54.513 54.840 -0.149 0.000 0.818 114 L CB 0.325 42.279 42.059 -0.175 0.000 1.102 114 L HN 0.140 nan 8.230 nan 0.000 0.473 115 N N 1.456 120.088 118.700 -0.114 0.000 2.475 115 N HA -0.016 4.724 4.740 0.001 0.000 0.267 115 N C 0.571 176.058 175.510 -0.037 0.000 1.169 115 N CA 0.109 53.118 53.050 -0.069 0.000 0.947 115 N CB 1.059 39.525 38.487 -0.035 0.000 1.061 115 N HN 0.547 nan 8.380 nan 0.000 0.466 116 K N 1.859 122.174 120.400 -0.142 0.000 2.044 116 K HA -0.153 4.167 4.320 0.001 0.000 0.210 116 K C 1.645 178.163 176.600 -0.136 0.000 1.049 116 K CA 2.113 58.262 56.287 -0.231 0.000 0.927 116 K CB -0.044 32.154 32.500 -0.503 0.000 0.713 116 K HN 0.604 nan 8.250 nan 0.000 0.443 117 T N 0.047 114.556 114.554 -0.076 0.000 2.674 117 T HA -0.201 4.150 4.350 0.001 0.000 0.265 117 T C 1.290 176.005 174.700 0.025 0.000 1.039 117 T CA 1.398 63.474 62.100 -0.040 0.000 1.150 117 T CB -0.477 68.386 68.868 -0.009 0.000 0.864 117 T HN 0.444 nan 8.240 nan 0.000 0.427 118 W N 1.111 122.362 121.300 -0.082 0.000 2.304 118 W HA -0.290 4.370 4.660 0.000 0.000 0.315 118 W C 2.454 178.938 176.519 -0.057 0.000 1.233 118 W CA 1.060 58.368 57.345 -0.061 0.000 1.261 118 W CB -0.795 28.611 29.460 -0.089 0.000 1.150 118 W HN 0.231 nan 8.180 nan 0.000 0.494 119 C N -0.045 119.347 119.300 0.152 0.000 2.422 119 C HA -0.187 4.273 4.460 0.001 0.000 0.279 119 C C 2.706 177.814 174.990 0.196 0.000 1.305 119 C CA 1.477 60.503 59.018 0.014 0.000 1.757 119 C CB -1.341 26.385 27.740 -0.023 0.000 1.962 119 C HN 0.417 nan 8.230 nan 0.000 0.499 120 M N 0.673 120.308 119.600 0.059 0.000 2.193 120 M HA -0.087 4.393 4.480 0.001 0.000 0.265 120 M C 1.843 178.311 176.300 0.280 0.000 1.071 120 M CA 1.535 56.896 55.300 0.102 0.000 1.140 120 M CB -0.694 31.687 32.600 -0.365 0.000 1.369 120 M HN 0.472 nan 8.290 nan 0.000 0.423 121 N N 0.800 119.545 118.700 0.076 0.000 2.049 121 N HA -0.200 4.540 4.740 0.001 0.000 0.198 121 N C -1.101 174.476 175.510 0.113 0.000 1.030 121 N CA 1.751 54.843 53.050 0.069 0.000 0.870 121 N CB -1.422 37.005 38.487 -0.100 0.000 1.045 121 N HN 0.320 nan 8.380 nan 0.000 0.434 122 P HA -0.131 nan 4.420 nan 0.000 0.218 122 P C 0.156 177.668 177.300 0.354 0.000 1.148 122 P CA 1.519 64.677 63.100 0.097 0.000 0.822 122 P CB 0.061 31.771 31.700 0.017 0.000 0.784 123 D N -0.871 119.706 120.400 0.295 0.000 2.349 123 D HA -0.014 4.627 4.640 0.001 0.000 0.224 123 D C 1.007 177.293 176.300 -0.024 0.000 1.029 123 D CA 0.291 54.349 54.000 0.097 0.000 0.879 123 D CB -0.277 40.497 40.800 -0.043 0.000 0.906 123 D HN 0.315 nan 8.370 nan 0.000 0.528 124 Q N -0.072 119.873 119.800 0.242 0.000 2.271 124 Q HA 0.262 4.602 4.340 0.001 0.000 0.273 124 Q C 0.878 176.990 176.000 0.187 0.000 1.051 124 Q CA 0.721 56.598 55.803 0.124 0.000 0.901 124 Q CB 0.378 29.293 28.738 0.295 0.000 1.174 124 Q HN 0.330 nan 8.270 nan 0.000 0.385 125 G N 3.281 112.094 108.800 0.022 0.000 2.195 125 G HA2 -0.238 3.722 3.960 0.001 0.000 0.224 125 G HA3 -0.238 3.722 3.960 0.001 0.000 0.224 125 G C 0.167 175.083 174.900 0.027 0.000 0.990 125 G CA -0.069 45.104 45.100 0.122 0.000 0.639 125 G HN 0.574 nan 8.290 nan 0.000 0.514 126 L N 0.904 121.849 121.223 -0.462 0.000 2.492 126 L HA 0.242 4.582 4.340 0.001 0.000 0.280 126 L C 1.417 178.253 176.870 -0.056 0.000 1.240 126 L CA 0.007 54.489 54.840 -0.596 0.000 0.831 126 L CB 0.247 41.805 42.059 -0.835 0.000 1.100 126 L HN 0.145 nan 8.230 nan 0.000 0.505 127 I N 1.705 122.292 120.570 0.029 0.000 2.496 127 I HA 0.031 4.201 4.170 0.001 0.000 0.285 127 I C 0.510 176.657 176.117 0.050 0.000 1.080 127 I CA -0.001 61.293 61.300 -0.009 0.000 1.404 127 I CB 0.546 38.540 38.000 -0.011 0.000 1.403 127 I HN 0.470 nan 8.210 nan 0.000 0.539 128 K N 8.730 129.052 120.400 -0.131 0.000 2.379 128 K HA 0.247 4.568 4.320 0.001 0.000 0.284 128 K C -2.201 174.244 176.600 -0.259 0.000 1.044 128 K CA -1.281 54.879 56.287 -0.212 0.000 0.974 128 K CB 0.632 32.961 32.500 -0.285 0.000 0.962 128 K HN 0.255 nan 8.250 nan 0.000 0.474 129 P HA 0.018 nan 4.420 nan 0.000 0.273 129 P C -0.584 176.328 177.300 -0.646 0.000 1.250 129 P CA -0.105 62.508 63.100 -0.812 0.000 0.793 129 P CB 0.718 31.717 31.700 -1.169 0.000 1.011 130 D N -1.009 119.087 120.400 -0.508 0.000 2.271 130 D HA 0.052 4.692 4.640 0.001 0.000 0.206 130 D C 0.501 176.562 176.300 -0.398 0.000 0.967 130 D CA 0.980 54.730 54.000 -0.416 0.000 0.867 130 D CB 0.604 41.194 40.800 -0.349 0.000 0.960 130 D HN 0.166 nan 8.370 nan 0.000 0.509 131 V N -0.273 119.349 119.914 -0.486 0.000 3.120 131 V HA 0.432 4.552 4.120 0.001 0.000 0.303 131 V C -1.793 173.919 176.094 -0.635 0.000 1.238 131 V CA -0.699 61.292 62.300 -0.515 0.000 1.008 131 V CB 2.626 34.046 31.823 -0.673 0.000 1.064 131 V HN -0.249 nan 8.190 nan 0.000 0.434 132 V N 5.758 125.287 119.914 -0.642 0.000 2.444 132 V HA 0.553 4.674 4.120 0.001 0.000 0.294 132 V C -0.858 174.642 176.094 -0.990 0.000 1.022 132 V CA -0.316 61.491 62.300 -0.822 0.000 0.850 132 V CB 1.471 32.744 31.823 -0.917 0.000 0.992 132 V HN 0.737 nan 8.190 nan 0.000 0.426 133 F N 4.537 124.073 119.950 -0.689 0.000 2.375 133 F HA 0.349 4.876 4.527 0.000 0.000 0.362 133 F C -0.016 175.530 175.800 -0.423 0.000 1.129 133 F CA -0.751 56.924 58.000 -0.542 0.000 1.154 133 F CB 0.492 39.173 39.000 -0.532 0.000 1.205 133 F HN 0.532 nan 8.300 nan 0.000 0.513 134 Y N 5.344 125.320 120.300 -0.540 0.000 2.613 134 Y HA 0.345 4.895 4.550 0.000 0.000 0.354 134 Y C -0.107 175.732 175.900 -0.100 0.000 1.063 134 Y CA -1.126 56.724 58.100 -0.418 0.000 1.384 134 Y CB 0.015 38.182 38.460 -0.488 0.000 1.199 134 Y HN 0.384 nan 8.280 nan 0.000 0.517 135 L N 6.504 127.576 121.223 -0.252 0.000 2.562 135 L HA 0.015 4.355 4.340 0.001 0.000 0.271 135 L C 0.431 176.889 176.870 -0.688 0.000 1.167 135 L CA 0.334 55.007 54.840 -0.279 0.000 0.917 135 L CB -0.061 41.937 42.059 -0.103 0.000 1.187 135 L HN 0.632 nan 8.230 nan 0.000 0.482 136 N N 4.464 122.869 118.700 -0.492 0.000 2.457 136 N HA 0.398 5.138 4.740 0.001 0.000 0.250 136 N C -1.036 174.408 175.510 -0.111 0.000 0.982 136 N CA -0.342 52.467 53.050 -0.402 0.000 0.941 136 N CB 1.634 40.073 38.487 -0.081 0.000 1.120 136 N HN 0.361 nan 8.380 nan 0.000 0.505 137 V N 1.948 121.866 119.914 0.007 0.000 2.735 137 V HA 0.755 4.876 4.120 0.001 0.000 0.310 137 V C -2.700 173.499 176.094 0.175 0.000 1.061 137 V CA -2.336 60.001 62.300 0.062 0.000 0.913 137 V CB 1.701 33.660 31.823 0.226 0.000 1.005 137 V HN 0.402 nan 8.190 nan 0.000 0.428 138 P HA 0.373 nan 4.420 nan 0.000 0.275 138 P C -2.333 174.970 177.300 0.005 0.000 1.228 138 P CA -1.671 61.359 63.100 -0.117 0.000 0.786 138 P CB 0.322 31.933 31.700 -0.149 0.000 0.927 139 P HA -0.196 nan 4.420 nan 0.000 0.216 139 P C 0.923 178.233 177.300 0.017 0.000 1.150 139 P CA 1.573 64.703 63.100 0.049 0.000 0.843 139 P CB -0.296 31.425 31.700 0.035 0.000 0.787 140 N N -1.877 116.818 118.700 -0.008 0.000 2.467 140 N HA -0.143 4.597 4.740 0.001 0.000 0.184 140 N C 1.569 177.069 175.510 -0.016 0.000 1.106 140 N CA 0.527 53.560 53.050 -0.028 0.000 0.892 140 N CB -1.173 37.304 38.487 -0.017 0.000 0.969 140 N HN 0.214 nan 8.380 nan 0.000 0.454 141 Y N 1.659 121.901 120.300 -0.096 0.000 2.220 141 Y HA 0.153 4.704 4.550 0.001 0.000 0.291 141 Y C 2.572 178.404 175.900 -0.113 0.000 1.129 141 Y CA 1.230 59.280 58.100 -0.083 0.000 1.161 141 Y CB -0.389 38.041 38.460 -0.050 0.000 0.997 141 Y HN 0.143 nan 8.280 nan 0.000 0.522 142 A N 0.865 123.635 122.820 -0.082 0.000 1.877 142 A HA -0.288 4.032 4.320 0.001 0.000 0.216 142 A C 2.202 179.478 177.584 -0.513 0.000 1.186 142 A CA 1.994 53.923 52.037 -0.179 0.000 0.620 142 A CB -1.115 17.887 19.000 0.003 0.000 0.822 142 A HN 0.712 nan 8.150 nan 0.000 0.443 143 Q N -0.175 119.151 119.800 -0.789 0.000 2.197 143 Q HA -0.231 4.109 4.340 0.001 0.000 0.207 143 Q C 1.089 176.767 176.000 -0.537 0.000 0.984 143 Q CA 1.710 56.790 55.803 -1.205 0.000 0.869 143 Q CB -0.724 27.622 28.738 -0.653 0.000 0.906 143 Q HN 0.671 nan 8.270 nan 0.000 0.426 144 N N 0.506 118.991 118.700 -0.360 0.000 2.573 144 N HA -0.029 4.712 4.740 0.001 0.000 0.187 144 N C 0.098 175.503 175.510 -0.174 0.000 1.107 144 N CA 0.406 53.319 53.050 -0.228 0.000 0.918 144 N CB -0.069 38.266 38.487 -0.255 0.000 0.966 144 N HN 0.122 nan 8.380 nan 0.000 0.448 145 R N 0.870 121.264 120.500 -0.178 0.000 2.734 145 R HA 0.073 4.413 4.340 0.001 0.000 0.266 145 R C 1.502 177.817 176.300 0.024 0.000 1.044 145 R CA -0.093 55.972 56.100 -0.058 0.000 1.128 145 R CB -0.032 30.282 30.300 0.023 0.000 1.010 145 R HN -0.057 nan 8.270 nan 0.000 0.461 146 S N 0.634 116.348 115.700 0.023 0.000 2.370 146 S HA -0.131 4.339 4.470 0.001 0.000 0.226 146 S C 0.241 174.878 174.600 0.061 0.000 1.033 146 S CA 1.555 59.773 58.200 0.030 0.000 1.011 146 S CB 0.041 63.249 63.200 0.013 0.000 0.852 146 S HN 0.477 nan 8.310 nan 0.000 0.457 147 D N -0.124 120.328 120.400 0.086 0.000 2.755 147 D HA 0.221 4.862 4.640 0.001 0.000 0.257 147 D C -0.859 175.509 176.300 0.114 0.000 1.291 147 D CA -0.272 53.776 54.000 0.080 0.000 0.836 147 D CB -0.108 40.721 40.800 0.049 0.000 1.059 147 D HN 0.337 nan 8.370 nan 0.000 0.486 148 Y N 0.533 120.846 120.300 0.022 0.000 2.496 148 Y HA 0.367 4.917 4.550 0.001 0.000 0.334 148 Y C 1.578 177.501 175.900 0.038 0.000 1.080 148 Y CA 1.129 59.252 58.100 0.037 0.000 1.355 148 Y CB 0.649 39.127 38.460 0.031 0.000 1.193 148 Y HN 0.277 nan 8.280 nan 0.000 0.523 149 G N 3.831 112.389 108.800 -0.403 0.000 2.211 149 G HA2 -0.242 3.719 3.960 0.001 0.000 0.201 149 G HA3 -0.242 3.719 3.960 0.001 0.000 0.201 149 G C 0.938 175.757 174.900 -0.136 0.000 0.997 149 G CA 0.228 45.172 45.100 -0.259 0.000 0.652 149 G HN 0.614 nan 8.290 nan 0.000 0.500 150 E N 0.283 120.425 120.200 -0.097 0.000 2.285 150 E HA 0.088 4.438 4.350 0.001 0.000 0.194 150 E C 0.903 177.463 176.600 -0.067 0.000 0.997 150 E CA 0.717 57.084 56.400 -0.056 0.000 0.845 150 E CB 0.176 29.862 29.700 -0.023 0.000 0.782 150 E HN 0.684 nan 8.360 nan 0.000 0.491 151 E N -0.256 119.892 120.200 -0.086 0.000 2.378 151 E HA 0.201 4.551 4.350 0.001 0.000 0.265 151 E C 0.547 177.074 176.600 -0.121 0.000 0.932 151 E CA -0.426 55.924 56.400 -0.083 0.000 0.795 151 E CB 1.757 31.442 29.700 -0.023 0.000 1.296 151 E HN -0.067 nan 8.360 nan 0.000 0.438 152 I N 0.706 121.149 120.570 -0.212 0.000 2.248 152 I HA -0.310 3.861 4.170 0.001 0.000 0.248 152 I C 0.891 176.875 176.117 -0.222 0.000 1.107 152 I CA 1.681 62.774 61.300 -0.345 0.000 1.373 152 I CB 0.149 37.735 38.000 -0.690 0.000 1.055 152 I HN 0.533 nan 8.210 nan 0.000 0.418 153 Y N 0.751 121.090 120.300 0.064 0.000 2.478 153 Y HA 0.166 4.716 4.550 0.001 0.000 0.261 153 Y C 0.943 176.888 175.900 0.076 0.000 1.127 153 Y CA -0.304 57.878 58.100 0.136 0.000 1.288 153 Y CB -0.104 38.547 38.460 0.318 0.000 1.084 153 Y HN 0.177 nan 8.280 nan 0.000 0.530 154 E N 2.002 122.241 120.200 0.066 0.000 2.323 154 E HA 0.053 4.404 4.350 0.001 0.000 0.313 154 E C -0.365 176.002 176.600 -0.387 0.000 1.236 154 E CA 0.241 56.460 56.400 -0.301 0.000 1.333 154 E CB -0.395 28.923 29.700 -0.636 0.000 1.138 154 E HN 0.174 nan 8.360 nan 0.000 0.492 155 K N 1.085 121.493 120.400 0.014 0.000 2.443 155 K HA 0.165 4.486 4.320 0.001 0.000 0.252 155 K C 0.823 177.582 176.600 0.265 0.000 0.933 155 K CA -0.547 55.822 56.287 0.138 0.000 0.792 155 K CB 2.527 35.087 32.500 0.100 0.000 1.185 155 K HN -0.038 nan 8.250 nan 0.000 0.425 156 V N 2.757 122.860 119.914 0.315 0.000 2.233 156 V HA -0.353 3.768 4.120 0.001 0.000 0.252 156 V C 1.859 178.046 176.094 0.156 0.000 1.063 156 V CA 2.161 64.597 62.300 0.226 0.000 1.032 156 V CB -0.316 31.591 31.823 0.141 0.000 0.645 156 V HN 0.809 nan 8.190 nan 0.000 0.446 157 E N -1.050 119.224 120.200 0.123 0.000 2.209 157 E HA -0.204 4.146 4.350 0.001 0.000 0.196 157 E C 2.119 178.778 176.600 0.098 0.000 0.993 157 E CA 1.700 58.156 56.400 0.093 0.000 0.819 157 E CB -0.276 29.468 29.700 0.074 0.000 0.745 157 E HN 0.634 nan 8.360 nan 0.000 0.477 158 T N 0.825 115.455 114.554 0.126 0.000 2.781 158 T HA -0.098 4.253 4.350 0.001 0.000 0.252 158 T C 1.770 176.526 174.700 0.094 0.000 1.039 158 T CA 0.606 62.777 62.100 0.118 0.000 1.147 158 T CB -0.078 68.898 68.868 0.180 0.000 0.865 158 T HN 0.070 nan 8.240 nan 0.000 0.423 159 Q N 1.421 121.316 119.800 0.159 0.000 2.133 159 Q HA -0.169 4.171 4.340 0.001 0.000 0.208 159 Q C 2.270 178.375 176.000 0.175 0.000 0.991 159 Q CA 1.374 57.287 55.803 0.184 0.000 0.867 159 Q CB -0.367 28.540 28.738 0.281 0.000 0.911 159 Q HN 0.469 nan 8.270 nan 0.000 0.417 160 K N 0.813 121.295 120.400 0.137 0.000 2.074 160 K HA -0.167 4.153 4.320 0.001 0.000 0.209 160 K C 2.035 178.711 176.600 0.127 0.000 1.048 160 K CA 1.369 57.723 56.287 0.111 0.000 0.926 160 K CB 0.002 32.543 32.500 0.068 0.000 0.713 160 K HN 0.233 nan 8.250 nan 0.000 0.444 161 K N 0.083 120.531 120.400 0.080 0.000 2.116 161 K HA -0.003 4.318 4.320 0.001 0.000 0.203 161 K C 2.119 178.729 176.600 0.016 0.000 1.052 161 K CA 0.818 57.130 56.287 0.041 0.000 0.952 161 K CB -0.027 32.474 32.500 0.002 0.000 0.729 161 K HN 0.069 nan 8.250 nan 0.000 0.446 162 I N 0.396 120.952 120.570 -0.022 0.000 2.315 162 I HA -0.271 3.899 4.170 0.001 0.000 0.248 162 I C 2.328 178.512 176.117 0.111 0.000 1.117 162 I CA 1.109 62.325 61.300 -0.140 0.000 1.404 162 I CB -0.246 37.493 38.000 -0.436 0.000 1.071 162 I HN 0.099 nan 8.210 nan 0.000 0.419 163 Y N 1.976 122.364 120.300 0.148 0.000 2.193 163 Y HA -0.298 4.252 4.550 0.000 0.000 0.285 163 Y C 2.495 178.512 175.900 0.195 0.000 1.166 163 Y CA 1.709 59.969 58.100 0.267 0.000 1.181 163 Y CB 0.048 38.632 38.460 0.207 0.000 0.976 163 Y HN 0.152 nan 8.280 nan 0.000 0.520 164 E N -0.778 119.576 120.200 0.257 0.000 2.112 164 E HA -0.122 4.229 4.350 0.001 0.000 0.190 164 E C 2.198 178.800 176.600 0.002 0.000 0.979 164 E CA 1.676 58.155 56.400 0.131 0.000 0.814 164 E CB -0.636 29.134 29.700 0.116 0.000 0.762 164 E HN 0.645 nan 8.360 nan 0.000 0.460 165 T N -0.898 113.633 114.554 -0.039 0.000 2.915 165 T HA -0.135 4.216 4.350 0.001 0.000 0.269 165 T C 1.836 176.461 174.700 -0.125 0.000 1.071 165 T CA 0.587 62.608 62.100 -0.131 0.000 1.132 165 T CB -0.505 68.245 68.868 -0.197 0.000 0.878 165 T HN 0.024 nan 8.240 nan 0.000 0.479 166 Y N 2.391 122.616 120.300 -0.124 0.000 2.403 166 Y HA 0.043 4.593 4.550 0.001 0.000 0.291 166 Y C 2.247 177.929 175.900 -0.364 0.000 1.143 166 Y CA 0.442 58.451 58.100 -0.152 0.000 1.257 166 Y CB -0.370 37.977 38.460 -0.188 0.000 0.984 166 Y HN 0.274 nan 8.280 nan 0.000 0.550 167 K N -1.444 118.853 120.400 -0.171 0.000 2.439 167 K HA -0.165 4.155 4.320 0.001 0.000 0.197 167 K C 1.393 177.819 176.600 -0.290 0.000 1.041 167 K CA 0.834 56.969 56.287 -0.253 0.000 0.970 167 K CB -0.231 32.176 32.500 -0.155 0.000 0.773 167 K HN 0.308 nan 8.250 nan 0.000 0.479 168 H N -0.628 118.178 119.070 -0.440 0.000 2.560 168 H HA -0.091 4.465 4.556 0.001 0.000 0.283 168 H C 0.398 175.288 175.328 -0.731 0.000 1.028 168 H CA 1.157 56.837 56.048 -0.613 0.000 1.221 168 H CB 0.127 29.417 29.762 -0.787 0.000 1.363 168 H HN 0.106 nan 8.280 nan 0.000 0.594 169 F N -2.136 117.535 119.950 -0.465 0.000 2.767 169 F HA 0.388 4.915 4.527 0.000 0.000 0.323 169 F C 2.158 177.296 175.800 -1.104 0.000 1.091 169 F CA 0.385 57.930 58.000 -0.759 0.000 1.192 169 F CB -0.265 38.101 39.000 -1.056 0.000 1.056 169 F HN 0.186 nan 8.300 nan 0.000 0.571 170 A N 0.538 122.902 122.820 -0.760 0.000 1.986 170 A HA -0.249 4.071 4.320 0.001 0.000 0.220 170 A C 2.029 179.462 177.584 -0.252 0.000 1.171 170 A CA 2.211 53.902 52.037 -0.577 0.000 0.640 170 A CB -1.247 17.583 19.000 -0.285 0.000 0.811 170 A HN 0.586 nan 8.150 nan 0.000 0.451 171 H N -0.393 118.517 119.070 -0.267 0.000 2.563 171 H HA 0.134 4.690 4.556 0.000 0.000 0.272 171 H C -0.471 174.779 175.328 -0.130 0.000 1.005 171 H CA 0.601 56.553 56.048 -0.161 0.000 1.171 171 H CB -0.328 29.335 29.762 -0.165 0.000 1.351 171 H HN 0.355 nan 8.280 nan 0.000 0.602 172 E N 2.233 121.988 120.200 -0.742 0.000 2.354 172 E HA -0.022 4.329 4.350 0.001 0.000 0.269 172 E C 0.649 177.024 176.600 -0.374 0.000 1.036 172 E CA 0.167 56.176 56.400 -0.651 0.000 0.876 172 E CB 1.001 30.155 29.700 -0.910 0.000 1.009 172 E HN 0.544 nan 8.360 nan 0.000 0.416 173 D N 0.962 121.231 120.400 -0.218 0.000 2.264 173 D HA -0.217 4.424 4.640 0.001 0.000 0.208 173 D C 1.359 177.639 176.300 -0.033 0.000 0.966 173 D CA 1.119 55.083 54.000 -0.060 0.000 0.864 173 D CB -0.503 40.313 40.800 0.027 0.000 0.933 173 D HN 0.608 nan 8.370 nan 0.000 0.499 174 Y N -2.966 117.303 120.300 -0.052 0.000 2.466 174 Y HA 0.248 4.798 4.550 0.001 0.000 0.272 174 Y C 0.417 176.217 175.900 -0.167 0.000 1.169 174 Y CA -1.731 56.286 58.100 -0.138 0.000 1.285 174 Y CB -0.655 37.695 38.460 -0.184 0.000 1.078 174 Y HN -0.059 nan 8.280 nan 0.000 0.523 175 W N 3.801 124.807 121.300 -0.490 0.000 2.437 175 W HA 0.434 5.094 4.660 -0.000 0.000 0.312 175 W C -1.324 175.066 176.519 -0.215 0.000 1.242 175 W CA -0.724 56.392 57.345 -0.382 0.000 1.340 175 W CB 0.505 29.729 29.460 -0.393 0.000 1.327 175 W HN -0.061 nan 8.180 nan 0.000 0.476 176 I N 6.745 127.065 120.570 -0.417 0.000 2.390 176 I HA 0.036 4.206 4.170 0.001 0.000 0.283 176 I C 0.542 176.580 176.117 -0.131 0.000 1.016 176 I CA -0.608 60.580 61.300 -0.186 0.000 1.151 176 I CB 0.856 38.763 38.000 -0.156 0.000 1.293 176 I HN 0.301 nan 8.210 nan 0.000 0.458 177 N N 7.259 125.990 118.700 0.051 0.000 2.452 177 N HA 0.158 4.898 4.740 0.001 0.000 0.266 177 N C -0.889 174.680 175.510 0.097 0.000 1.209 177 N CA 0.197 53.339 53.050 0.154 0.000 0.929 177 N CB 0.911 39.539 38.487 0.235 0.000 1.063 177 N HN 0.396 nan 8.380 nan 0.000 0.472 178 I N 2.630 123.238 120.570 0.062 0.000 2.389 178 I HA 0.081 4.251 4.170 0.001 0.000 0.288 178 I C 0.035 176.140 176.117 -0.020 0.000 0.999 178 I CA -0.834 60.476 61.300 0.017 0.000 1.129 178 I CB 1.391 39.390 38.000 -0.002 0.000 1.288 178 I HN 0.439 nan 8.210 nan 0.000 0.444 179 D N 5.650 126.040 120.400 -0.017 0.000 2.342 179 D HA 0.249 4.890 4.640 0.001 0.000 0.260 179 D C 0.659 176.916 176.300 -0.072 0.000 1.278 179 D CA 0.104 54.079 54.000 -0.043 0.000 0.910 179 D CB 1.096 41.874 40.800 -0.036 0.000 1.079 179 D HN 0.627 nan 8.370 nan 0.000 0.496 180 A N 3.029 125.791 122.820 -0.097 0.000 2.387 180 A HA 0.097 4.418 4.320 0.001 0.000 0.234 180 A C 1.127 178.673 177.584 -0.063 0.000 1.253 180 A CA -0.005 51.988 52.037 -0.074 0.000 0.894 180 A CB -0.249 18.708 19.000 -0.070 0.000 0.963 180 A HN 0.538 nan 8.150 nan 0.000 0.508 181 T N -1.470 112.969 114.554 -0.192 0.000 3.843 181 T HA 0.489 4.840 4.350 0.001 0.000 0.227 181 T C 0.372 175.028 174.700 -0.074 0.000 1.043 181 T CA -0.353 61.550 62.100 -0.328 0.000 1.012 181 T CB -0.330 68.030 68.868 -0.847 0.000 1.279 181 T HN 0.417 nan 8.240 nan 0.000 0.730 182 R N -0.073 120.436 120.500 0.014 0.000 3.176 182 R HA 0.503 4.844 4.340 0.001 0.000 0.247 182 R C -0.483 175.834 176.300 0.028 0.000 1.382 182 R CA -1.205 54.901 56.100 0.010 0.000 1.040 182 R CB 1.044 31.331 30.300 -0.020 0.000 1.426 182 R HN 0.144 nan 8.270 nan 0.000 0.485 183 K N 1.616 122.022 120.400 0.009 0.000 2.339 183 K HA 0.130 4.450 4.320 0.001 0.000 0.286 183 K C 1.337 177.936 176.600 -0.003 0.000 1.050 183 K CA 0.073 56.363 56.287 0.005 0.000 0.956 183 K CB 0.769 33.270 32.500 -0.000 0.000 0.990 183 K HN 0.447 nan 8.250 nan 0.000 0.475 184 I N 2.555 123.119 120.570 -0.008 0.000 2.141 184 I HA -0.458 3.713 4.170 0.001 0.000 0.243 184 I C 1.998 178.109 176.117 -0.010 0.000 1.035 184 I CA 1.794 63.080 61.300 -0.024 0.000 1.302 184 I CB -0.204 37.769 38.000 -0.045 0.000 1.006 184 I HN 0.708 nan 8.210 nan 0.000 0.413 185 E N 0.406 120.604 120.200 -0.004 0.000 2.085 185 E HA -0.246 4.105 4.350 0.001 0.000 0.194 185 E C 1.833 178.451 176.600 0.030 0.000 0.994 185 E CA 1.550 57.965 56.400 0.026 0.000 0.801 185 E CB -0.208 29.498 29.700 0.011 0.000 0.743 185 E HN 0.553 nan 8.360 nan 0.000 0.453 186 D N 0.751 121.151 120.400 -0.001 0.000 2.092 186 D HA -0.163 4.477 4.640 0.001 0.000 0.193 186 D C 2.121 178.396 176.300 -0.041 0.000 0.994 186 D CA 1.003 54.989 54.000 -0.023 0.000 0.828 186 D CB -0.260 40.526 40.800 -0.023 0.000 0.963 186 D HN 0.185 nan 8.370 nan 0.000 0.450 187 I N 0.668 121.218 120.570 -0.033 0.000 2.151 187 I HA -0.327 3.844 4.170 0.001 0.000 0.243 187 I C 2.503 178.574 176.117 -0.076 0.000 1.080 187 I CA 1.243 62.508 61.300 -0.057 0.000 1.339 187 I CB -0.356 37.615 38.000 -0.048 0.000 1.039 187 I HN 0.058 nan 8.210 nan 0.000 0.409 188 H N 1.739 120.726 119.070 -0.139 0.000 2.319 188 H HA -0.198 4.358 4.556 0.001 0.000 0.297 188 H C 2.031 177.235 175.328 -0.206 0.000 1.097 188 H CA 2.151 58.098 56.048 -0.168 0.000 1.285 188 H CB -0.218 29.462 29.762 -0.137 0.000 1.368 188 H HN 0.279 nan 8.280 nan 0.000 0.495 189 N N 0.459 118.977 118.700 -0.303 0.000 2.120 189 N HA -0.136 4.605 4.740 0.001 0.000 0.188 189 N C 1.468 176.801 175.510 -0.295 0.000 1.024 189 N CA 1.326 54.169 53.050 -0.344 0.000 0.852 189 N CB -0.385 37.997 38.487 -0.177 0.000 1.003 189 N HN 0.469 nan 8.380 nan 0.000 0.424 190 D N 1.132 121.401 120.400 -0.218 0.000 2.133 190 D HA -0.097 4.543 4.640 0.001 0.000 0.195 190 D C 2.090 178.236 176.300 -0.258 0.000 0.997 190 D CA 0.618 54.509 54.000 -0.183 0.000 0.840 190 D CB -0.292 40.422 40.800 -0.142 0.000 0.947 190 D HN 0.272 nan 8.370 nan 0.000 0.452 191 I N -0.081 120.246 120.570 -0.406 0.000 2.202 191 I HA -0.224 3.947 4.170 0.001 0.000 0.242 191 I C 2.381 178.267 176.117 -0.384 0.000 1.091 191 I CA 0.520 61.446 61.300 -0.623 0.000 1.368 191 I CB -0.031 37.567 38.000 -0.670 0.000 1.058 191 I HN -0.099 nan 8.210 nan 0.000 0.410 192 V N 0.759 120.388 119.914 -0.474 0.000 2.295 192 V HA -0.312 3.808 4.120 0.001 0.000 0.246 192 V C 2.420 178.373 176.094 -0.236 0.000 1.049 192 V CA 1.850 63.853 62.300 -0.496 0.000 1.024 192 V CB -0.717 30.606 31.823 -0.833 0.000 0.648 192 V HN 0.370 nan 8.190 nan 0.000 0.447 193 K N -0.242 120.040 120.400 -0.195 0.000 2.059 193 K HA -0.292 4.029 4.320 0.001 0.000 0.212 193 K C 2.219 178.805 176.600 -0.024 0.000 1.050 193 K CA 2.127 58.360 56.287 -0.090 0.000 0.927 193 K CB -0.221 32.232 32.500 -0.079 0.000 0.714 193 K HN 0.350 nan 8.250 nan 0.000 0.447 194 E N 0.378 120.578 120.200 0.001 0.000 2.208 194 E HA -0.094 4.257 4.350 0.001 0.000 0.193 194 E C 1.711 178.404 176.600 0.156 0.000 0.988 194 E CA 0.564 57.030 56.400 0.110 0.000 0.828 194 E CB 0.219 30.073 29.700 0.258 0.000 0.763 194 E HN 0.032 nan 8.360 nan 0.000 0.478 195 V N 0.250 120.261 119.914 0.162 0.000 2.591 195 V HA -0.178 3.943 4.120 0.001 0.000 0.249 195 V C 2.363 178.581 176.094 0.207 0.000 1.053 195 V CA 1.941 64.379 62.300 0.230 0.000 1.068 195 V CB -0.781 31.213 31.823 0.285 0.000 0.689 195 V HN 0.502 nan 8.190 nan 0.000 0.462 196 T N -2.358 112.279 114.554 0.138 0.000 3.023 196 T HA -0.138 4.212 4.350 0.001 0.000 0.266 196 T C 1.787 176.542 174.700 0.092 0.000 1.093 196 T CA 1.055 63.230 62.100 0.125 0.000 1.129 196 T CB -0.195 68.731 68.868 0.096 0.000 0.899 196 T HN 0.326 nan 8.240 nan 0.000 0.491 197 K N 0.738 121.181 120.400 0.072 0.000 2.103 197 K HA 0.070 4.391 4.320 0.001 0.000 0.207 197 K C 0.520 177.150 176.600 0.050 0.000 1.048 197 K CA 0.708 57.025 56.287 0.050 0.000 0.930 197 K CB -0.641 31.882 32.500 0.038 0.000 0.716 197 K HN 0.491 nan 8.250 nan 0.000 0.444 198 I N 2.214 122.825 120.570 0.067 0.000 2.648 198 I HA -0.070 4.101 4.170 0.001 0.000 0.284 198 I C 0.100 176.257 176.117 0.067 0.000 1.153 198 I CA 0.259 61.586 61.300 0.046 0.000 1.426 198 I CB 0.729 38.748 38.000 0.032 0.000 1.381 198 I HN 0.028 nan 8.210 nan 0.000 0.571 199 K N 4.767 125.185 120.400 0.029 0.000 2.205 199 K HA 0.201 4.521 4.320 0.001 0.000 0.279 199 K C 0.840 177.458 176.600 0.031 0.000 1.027 199 K CA -0.474 55.833 56.287 0.033 0.000 0.932 199 K CB 1.691 34.194 32.500 0.005 0.000 1.032 199 K HN 0.579 nan 8.250 nan 0.000 0.466 200 V N -0.702 119.252 119.914 0.067 0.000 3.573 200 V HA 0.012 4.132 4.120 0.001 0.000 0.270 200 V C 0.452 176.565 176.094 0.032 0.000 1.221 200 V CA 0.443 62.804 62.300 0.101 0.000 1.163 200 V CB -0.817 31.098 31.823 0.152 0.000 0.847 200 V HN 0.618 nan 8.190 nan 0.000 0.468 201 E N 2.113 122.307 120.200 -0.009 0.000 2.392 201 E HA 0.232 4.583 4.350 0.001 0.000 0.264 201 E C -2.108 174.448 176.600 -0.074 0.000 1.024 201 E CA -1.630 54.751 56.400 -0.031 0.000 0.903 201 E CB 0.301 29.984 29.700 -0.029 0.000 0.963 201 E HN 0.345 nan 8.360 nan 0.000 0.432 202 P HA -0.105 nan 4.420 nan 0.000 0.266 202 P C -0.863 176.363 177.300 -0.123 0.000 1.186 202 P CA 0.718 63.754 63.100 -0.106 0.000 0.767 202 P CB 0.384 32.042 31.700 -0.070 0.000 0.820 203 E N -0.856 119.238 120.200 -0.176 0.000 2.409 203 E HA 0.417 4.767 4.350 0.001 0.000 0.280 203 E C -1.359 175.105 176.600 -0.226 0.000 1.079 203 E CA -1.067 55.228 56.400 -0.175 0.000 0.840 203 E CB 0.598 30.188 29.700 -0.184 0.000 1.309 203 E HN 0.070 nan 8.360 nan 0.000 0.447 204 E N 0.635 120.744 120.200 -0.151 0.000 2.373 204 E HA 0.274 4.624 4.350 0.001 0.000 0.267 204 E C -1.140 175.356 176.600 -0.175 0.000 1.032 204 E CA -0.254 56.082 56.400 -0.106 0.000 0.889 204 E CB 0.442 30.138 29.700 -0.007 0.000 0.984 204 E HN 0.298 nan 8.360 nan 0.000 0.425 205 F N 2.751 122.620 119.950 -0.136 0.000 2.563 205 F HA 0.086 4.614 4.527 0.001 0.000 0.363 205 F C 0.919 176.438 175.800 -0.469 0.000 1.123 205 F CA 0.568 58.370 58.000 -0.330 0.000 1.307 205 F CB 0.471 39.241 39.000 -0.384 0.000 1.115 205 F HN 0.348 nan 8.300 nan 0.000 0.592 206 N N 2.401 120.865 118.700 -0.393 0.000 2.362 206 N HA 0.525 5.265 4.740 0.001 0.000 0.299 206 N C -1.349 173.722 175.510 -0.733 0.000 1.170 206 N CA -0.511 52.288 53.050 -0.419 0.000 0.825 206 N CB 1.691 40.065 38.487 -0.189 0.000 1.299 206 N HN 0.251 nan 8.380 nan 0.000 0.502 207 F N 0.069 120.020 119.950 0.003 0.000 2.576 207 F HA 0.476 5.004 4.527 0.001 0.000 0.313 207 F C 0.348 176.083 175.800 -0.109 0.000 1.078 207 F CA -0.994 56.970 58.000 -0.060 0.000 0.921 207 F CB 1.252 40.229 39.000 -0.039 0.000 1.232 207 F HN 0.022 nan 8.300 nan 0.000 0.459 208 L N 1.079 122.238 121.223 -0.108 0.000 2.456 208 L HA -0.022 4.319 4.340 0.001 0.000 0.272 208 L C -0.090 176.674 176.870 -0.177 0.000 1.189 208 L CA 0.528 55.114 54.840 -0.422 0.000 0.846 208 L CB 0.667 41.925 42.059 -1.336 0.000 1.111 208 L HN 0.826 nan 8.230 nan 0.000 0.475 209 W N 0.136 121.529 121.300 0.155 0.000 2.866 209 W HA 0.046 4.706 4.660 0.000 0.000 0.258 209 W C 1.711 178.344 176.519 0.190 0.000 1.183 209 W CA 0.491 57.941 57.345 0.175 0.000 1.451 209 W CB -0.050 29.517 29.460 0.178 0.000 0.959 209 W HN 0.700 nan 8.180 nan 0.000 0.622 210 S N 0.000 115.916 115.700 0.361 0.000 2.498 210 S HA 0.000 4.470 4.470 0.001 0.000 0.327 210 S CA 0.000 58.352 58.200 0.254 0.000 1.107 210 S CB 0.000 63.316 63.200 0.193 0.000 0.593 210 S HN 0.000 nan 8.310 nan 0.000 0.517