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 1il1_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSVGEKVT MScKSSQSLL YSRNQMNYLS WYQQKPGQSP DATA SEQUENCE KLLIYWASTR ESGVPDRFTG SGSGTDFTLT ISSVKAEDLA VYYcQQYYHY DATA SEQUENCE RTFGGGTRLE IRRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.309 176.300 0.015 0.000 2.045 1 D CA 0.000 54.040 54.000 0.067 0.000 0.868 1 D CB 0.000 40.851 40.800 0.085 0.000 0.688 2 I N 3.091 123.695 120.570 0.056 0.000 2.365 2 I HA 0.412 4.582 4.170 0.000 0.000 0.291 2 I C 0.099 176.237 176.117 0.034 0.000 1.004 2 I CA -1.030 60.283 61.300 0.021 0.000 1.311 2 I CB 1.586 39.600 38.000 0.022 0.000 1.401 2 I HN 0.196 nan 8.210 nan 0.000 0.491 3 V N 7.209 127.136 119.914 0.022 0.000 2.472 3 V HA 0.418 4.538 4.120 0.000 0.000 0.290 3 V C 0.233 176.349 176.094 0.036 0.000 1.037 3 V CA -0.558 61.762 62.300 0.033 0.000 0.908 3 V CB 1.615 33.456 31.823 0.030 0.000 0.985 3 V HN 0.568 nan 8.190 nan 0.000 0.454 4 M N 4.155 123.784 119.600 0.047 0.000 2.383 4 M HA 0.563 5.043 4.480 0.000 0.000 0.325 4 M C -0.335 176.010 176.300 0.075 0.000 1.092 4 M CA -0.395 54.937 55.300 0.053 0.000 0.961 4 M CB 1.680 34.303 32.600 0.038 0.000 1.672 4 M HN 0.723 nan 8.290 nan 0.000 0.438 5 S N 2.706 118.456 115.700 0.083 0.000 2.538 5 S HA 0.778 5.248 4.470 0.000 0.000 0.288 5 S C -0.957 173.712 174.600 0.115 0.000 1.108 5 S CA -0.959 57.297 58.200 0.092 0.000 0.971 5 S CB 2.376 65.621 63.200 0.076 0.000 1.041 5 S HN 0.664 nan 8.310 nan 0.000 0.483 6 Q N 1.174 121.051 119.800 0.127 0.000 2.348 6 Q HA 0.807 5.147 4.340 0.000 0.000 0.271 6 Q C -1.013 175.066 176.000 0.132 0.000 1.067 6 Q CA -0.939 54.960 55.803 0.160 0.000 0.839 6 Q CB 2.323 31.177 28.738 0.193 0.000 1.354 6 Q HN 0.939 nan 8.270 nan 0.000 0.447 7 S N 0.083 115.867 115.700 0.140 0.000 2.536 7 S HA 0.685 5.155 4.470 0.000 0.000 0.271 7 S C -2.921 171.739 174.600 0.099 0.000 1.134 7 S CA -1.415 56.846 58.200 0.102 0.000 0.897 7 S CB 1.841 65.090 63.200 0.082 0.000 1.094 7 S HN 0.241 nan 8.310 nan 0.000 0.473 8 P HA 0.315 nan 4.420 nan 0.000 0.277 8 P C 0.950 178.291 177.300 0.067 0.000 1.271 8 P CA -0.599 62.537 63.100 0.060 0.000 0.795 8 P CB 0.489 32.216 31.700 0.045 0.000 1.101 9 S N -1.456 114.277 115.700 0.055 0.000 2.461 9 S HA 0.082 4.552 4.470 0.000 0.000 0.228 9 S C 0.492 175.120 174.600 0.047 0.000 1.005 9 S CA 0.761 58.992 58.200 0.052 0.000 0.942 9 S CB -0.770 62.456 63.200 0.042 0.000 0.776 9 S HN 0.652 nan 8.310 nan 0.000 0.514 10 S N 0.214 115.942 115.700 0.047 0.000 2.597 10 S HA 0.648 5.118 4.470 0.000 0.000 0.274 10 S C -1.241 173.387 174.600 0.047 0.000 1.132 10 S CA -0.877 57.353 58.200 0.050 0.000 0.835 10 S CB 0.960 64.186 63.200 0.044 0.000 1.092 10 S HN 1.112 nan 8.310 nan 0.000 0.457 11 L N -1.469 119.786 121.223 0.053 0.000 2.775 11 L HA 1.050 5.390 4.340 0.000 0.000 0.263 11 L C -1.189 175.717 176.870 0.061 0.000 1.017 11 L CA -1.275 53.593 54.840 0.047 0.000 0.891 11 L CB 1.225 43.304 42.059 0.032 0.000 1.482 11 L HN 1.249 nan 8.230 nan 0.000 0.410 12 A N 1.207 124.063 122.820 0.061 0.000 2.371 12 A HA 0.902 5.222 4.320 0.000 0.000 0.311 12 A C -1.278 176.337 177.584 0.052 0.000 1.068 12 A CA -0.650 51.434 52.037 0.078 0.000 0.744 12 A CB 2.085 21.155 19.000 0.117 0.000 1.239 12 A HN 0.965 nan 8.150 nan 0.000 0.435 13 V N 1.739 121.676 119.914 0.039 0.000 3.114 13 V HA 0.753 4.873 4.120 0.000 0.000 0.308 13 V C 0.020 176.115 176.094 0.001 0.000 1.168 13 V CA 0.027 62.335 62.300 0.013 0.000 1.015 13 V CB 2.694 34.512 31.823 -0.008 0.000 1.050 13 V HN 1.463 nan 8.190 nan 0.000 0.433 14 S N 3.298 118.991 115.700 -0.012 0.000 2.672 14 S HA 0.694 5.164 4.470 0.000 0.000 0.276 14 S C -0.197 174.381 174.600 -0.037 0.000 1.207 14 S CA -0.667 57.515 58.200 -0.030 0.000 1.002 14 S CB 1.509 64.692 63.200 -0.028 0.000 0.998 14 S HN 0.915 nan 8.310 nan 0.000 0.542 15 V N 2.132 122.019 119.914 -0.046 0.000 2.694 15 V HA 0.412 4.532 4.120 0.000 0.000 0.306 15 V C 1.740 177.806 176.094 -0.046 0.000 1.054 15 V CA 1.470 63.743 62.300 -0.046 0.000 1.161 15 V CB -0.345 31.450 31.823 -0.047 0.000 0.916 15 V HN 1.489 nan 8.190 nan 0.000 0.490 16 G N 3.161 111.929 108.800 -0.053 0.000 2.284 16 G HA2 -0.194 3.766 3.960 0.000 0.000 0.230 16 G HA3 -0.194 3.766 3.960 0.000 0.000 0.230 16 G C 0.119 174.984 174.900 -0.058 0.000 1.021 16 G CA 0.167 45.234 45.100 -0.054 0.000 0.619 16 G HN 0.678 nan 8.290 nan 0.000 0.510 17 E N 0.801 120.968 120.200 -0.055 0.000 2.371 17 E HA 0.478 4.828 4.350 0.000 0.000 0.257 17 E C 0.225 176.781 176.600 -0.074 0.000 1.134 17 E CA -0.300 56.067 56.400 -0.054 0.000 0.919 17 E CB 0.952 30.628 29.700 -0.041 0.000 1.025 17 E HN 0.312 nan 8.360 nan 0.000 0.438 18 K N 0.716 121.072 120.400 -0.072 0.000 2.098 18 K HA 0.400 4.720 4.320 0.000 0.000 0.261 18 K C -1.246 175.301 176.600 -0.089 0.000 0.987 18 K CA -0.453 55.780 56.287 -0.091 0.000 0.916 18 K CB 1.015 33.468 32.500 -0.079 0.000 1.039 18 K HN 0.182 nan 8.250 nan 0.000 0.455 19 V N 1.916 121.761 119.914 -0.116 0.000 2.841 19 V HA 0.387 4.507 4.120 0.000 0.000 0.310 19 V C -1.071 174.944 176.094 -0.131 0.000 1.090 19 V CA -0.748 61.484 62.300 -0.113 0.000 0.930 19 V CB 2.468 34.214 31.823 -0.129 0.000 1.014 19 V HN 0.892 nan 8.190 nan 0.000 0.425 20 T N 5.951 120.444 114.554 -0.103 0.000 2.921 20 T HA 0.670 5.020 4.350 0.000 0.000 0.297 20 T C -0.606 174.048 174.700 -0.076 0.000 1.013 20 T CA -0.488 61.551 62.100 -0.102 0.000 0.990 20 T CB 1.284 70.115 68.868 -0.062 0.000 1.023 20 T HN 0.727 nan 8.240 nan 0.000 0.447 21 M N 1.174 120.715 119.600 -0.099 0.000 2.530 21 M HA 0.829 5.309 4.480 0.000 0.000 0.307 21 M C -0.449 175.906 176.300 0.092 0.000 1.161 21 M CA -0.879 54.416 55.300 -0.008 0.000 0.903 21 M CB 2.257 34.845 32.600 -0.021 0.000 1.711 21 M HN 0.525 nan 8.290 nan 0.000 0.451 22 S N 1.223 117.043 115.700 0.200 0.000 2.704 22 S HA 0.840 5.310 4.470 0.000 0.000 0.305 22 S C -0.838 174.013 174.600 0.418 0.000 1.107 22 S CA -0.736 57.646 58.200 0.304 0.000 0.993 22 S CB 2.026 65.337 63.200 0.185 0.000 1.110 22 S HN 1.036 nan 8.310 nan 0.000 0.534 23 c N 1.606 120.466 118.600 0.433 0.000 2.608 23 c HA 0.785 5.355 4.570 0.000 0.000 0.325 23 c C -1.459 172.799 174.090 0.281 0.000 1.147 23 c CA -0.484 56.032 56.329 0.311 0.000 1.359 23 c CB 0.946 43.556 42.510 0.166 0.000 1.912 23 c HN 0.930 nan 8.230 nan 0.000 0.466 24 K N 3.290 123.803 120.400 0.188 0.000 2.378 24 K HA 0.601 4.921 4.320 0.000 0.000 0.252 24 K C -0.572 176.103 176.600 0.125 0.000 0.931 24 K CA -0.007 56.374 56.287 0.157 0.000 0.794 24 K CB 2.263 34.824 32.500 0.101 0.000 1.181 24 K HN 0.932 nan 8.250 nan 0.000 0.425 25 S N -0.284 115.495 115.700 0.131 0.000 2.503 25 S HA 0.198 4.668 4.470 0.000 0.000 0.301 25 S C 0.981 175.604 174.600 0.038 0.000 1.087 25 S CA -0.555 57.691 58.200 0.077 0.000 1.042 25 S CB 1.550 64.799 63.200 0.081 0.000 1.043 25 S HN 0.518 nan 8.310 nan 0.000 0.489 26 S N 0.939 116.648 115.700 0.015 0.000 2.507 26 S HA -0.027 4.443 4.470 0.000 0.000 0.235 26 S C 0.520 175.104 174.600 -0.027 0.000 0.988 26 S CA 0.388 58.587 58.200 -0.002 0.000 0.944 26 S CB -0.490 62.708 63.200 -0.004 0.000 0.762 26 S HN 0.880 nan 8.310 nan 0.000 0.526 27 Q N 0.388 120.160 119.800 -0.047 0.000 2.416 27 Q HA 0.483 4.823 4.340 0.000 0.000 0.281 27 Q C -1.175 174.751 176.000 -0.123 0.000 1.067 27 Q CA -0.607 55.138 55.803 -0.096 0.000 0.809 27 Q CB 2.108 30.763 28.738 -0.138 0.000 1.418 27 Q HN 0.212 nan 8.270 nan 0.000 0.411 28 S N 1.981 117.589 115.700 -0.153 0.000 2.549 28 S HA 0.193 4.663 4.470 0.000 0.000 0.283 28 S C 0.533 174.928 174.600 -0.342 0.000 1.320 28 S CA -0.184 57.929 58.200 -0.144 0.000 1.058 28 S CB 0.120 63.262 63.200 -0.098 0.000 0.882 28 S HN 0.584 nan 8.310 nan 0.000 0.498 29 L N 4.197 125.339 121.223 -0.135 0.000 2.700 29 L HA 0.362 4.702 4.340 0.000 0.000 0.234 29 L C -0.063 176.901 176.870 0.157 0.000 1.156 29 L CA -0.281 54.455 54.840 -0.174 0.000 0.946 29 L CB -0.029 42.046 42.059 0.027 0.000 1.216 29 L HN 0.465 nan 8.230 nan 0.000 0.493 30 L N 0.310 121.623 121.223 0.149 0.000 2.255 30 L HA 0.237 4.577 4.340 0.000 0.000 0.289 30 L C -0.463 176.640 176.870 0.389 0.000 1.046 30 L CA -0.234 54.784 54.840 0.298 0.000 0.816 30 L CB 0.251 42.428 42.059 0.197 0.000 1.197 30 L HN -0.004 nan 8.230 nan 0.000 0.427 31 Y N 4.257 124.791 120.300 0.390 0.000 2.436 31 Y HA 0.047 4.597 4.550 0.000 0.000 0.336 31 Y C 1.633 177.640 175.900 0.178 0.000 1.049 31 Y CA -0.017 58.273 58.100 0.316 0.000 1.294 31 Y CB 1.227 39.865 38.460 0.297 0.000 1.179 31 Y HN 0.983 nan 8.280 nan 0.000 0.520 32 S N 5.946 121.845 115.700 0.332 0.000 2.378 32 S HA -0.275 4.195 4.470 0.000 0.000 0.221 32 S C 0.985 175.508 174.600 -0.129 0.000 1.037 32 S CA 1.208 59.452 58.200 0.074 0.000 1.069 32 S CB -0.441 62.814 63.200 0.093 0.000 1.006 32 S HN 0.814 nan 8.310 nan 0.000 0.423 33 R N 2.400 122.699 120.500 -0.335 0.000 4.164 33 R HA 0.429 4.769 4.340 0.000 0.000 0.195 33 R C 0.321 176.305 176.300 -0.527 0.000 1.712 33 R CA 0.477 56.360 56.100 -0.362 0.000 1.457 33 R CB -0.987 29.140 30.300 -0.288 0.000 1.387 33 R HN 0.776 nan 8.270 nan 0.000 0.785 34 N N 0.051 118.556 118.700 -0.326 0.000 2.476 34 N HA -0.161 4.579 4.740 0.000 0.000 0.316 34 N C -0.497 174.953 175.510 -0.100 0.000 0.663 34 N CA -0.041 52.879 53.050 -0.217 0.000 0.597 34 N CB 0.428 38.799 38.487 -0.193 0.000 2.414 34 N HN 0.293 nan 8.380 nan 0.000 1.255 35 Q N 0.393 120.176 119.800 -0.028 0.000 2.493 35 Q HA -0.127 4.213 4.340 0.000 0.000 0.260 35 Q C -0.974 175.036 176.000 0.018 0.000 0.905 35 Q CA 1.069 56.877 55.803 0.009 0.000 1.140 35 Q CB -1.440 27.278 28.738 -0.034 0.000 1.435 35 Q HN 0.506 nan 8.270 nan 0.000 0.581 36 M N 0.460 120.103 119.600 0.073 0.000 2.404 36 M HA 0.387 4.867 4.480 0.000 0.000 0.338 36 M C 0.418 176.895 176.300 0.296 0.000 1.150 36 M CA -0.351 54.947 55.300 -0.003 0.000 1.016 36 M CB 1.261 33.606 32.600 -0.425 0.000 1.672 36 M HN -0.111 nan 8.290 nan 0.000 0.448 37 N N 2.164 121.041 118.700 0.295 0.000 2.426 37 N HA 0.217 4.957 4.740 0.000 0.000 0.257 37 N C -1.227 174.465 175.510 0.302 0.000 1.002 37 N CA -0.188 53.088 53.050 0.377 0.000 0.942 37 N CB 0.886 39.608 38.487 0.392 0.000 1.112 37 N HN 0.454 nan 8.380 nan 0.000 0.499 38 Y N 2.520 122.858 120.300 0.063 0.000 2.724 38 Y HA 0.261 4.811 4.550 -0.000 0.000 0.354 38 Y C 0.300 175.692 175.900 -0.847 0.000 1.270 38 Y CA -0.168 57.612 58.100 -0.533 0.000 1.902 38 Y CB -0.101 38.081 38.460 -0.463 0.000 1.981 38 Y HN 0.367 nan 8.280 nan 0.000 0.428 39 L N 0.081 121.058 121.223 -0.410 0.000 2.388 39 L HA 0.803 5.143 4.340 0.000 0.000 0.264 39 L C -0.580 176.285 176.870 -0.009 0.000 0.998 39 L CA -0.214 54.425 54.840 -0.336 0.000 0.817 39 L CB 1.952 43.526 42.059 -0.809 0.000 1.338 39 L HN 0.052 nan 8.230 nan 0.000 0.414 40 S N 1.328 117.003 115.700 -0.041 0.000 2.595 40 S HA 0.627 5.097 4.470 0.000 0.000 0.281 40 S C -2.012 172.488 174.600 -0.167 0.000 1.117 40 S CA -0.419 57.778 58.200 -0.004 0.000 0.873 40 S CB 1.505 64.718 63.200 0.022 0.000 1.108 40 S HN 0.563 nan 8.310 nan 0.000 0.477 41 W N 1.214 122.523 121.300 0.015 0.000 2.656 41 W HA 0.665 5.325 4.660 0.000 0.000 0.327 41 W C -1.268 175.246 176.519 -0.009 0.000 1.041 41 W CA -0.402 57.014 57.345 0.118 0.000 1.229 41 W CB 1.001 30.528 29.460 0.111 0.000 1.397 41 W HN 0.546 nan 8.180 nan 0.000 0.479 42 Y N 1.351 121.918 120.300 0.444 0.000 2.524 42 Y HA 0.406 4.956 4.550 -0.000 0.000 0.344 42 Y C -0.074 175.971 175.900 0.241 0.000 1.012 42 Y CA -1.281 56.995 58.100 0.293 0.000 1.068 42 Y CB 2.305 40.930 38.460 0.276 0.000 1.249 42 Y HN 0.299 nan 8.280 nan 0.000 0.468 43 Q N 2.529 122.443 119.800 0.190 0.000 2.353 43 Q HA 0.412 4.752 4.340 0.000 0.000 0.268 43 Q C -1.692 174.267 176.000 -0.069 0.000 1.045 43 Q CA -0.903 54.803 55.803 -0.162 0.000 0.811 43 Q CB 2.081 30.641 28.738 -0.297 0.000 1.305 43 Q HN 0.814 nan 8.270 nan 0.000 0.447 44 Q N 3.837 123.559 119.800 -0.129 0.000 2.337 44 Q HA 0.334 4.674 4.340 0.000 0.000 0.264 44 Q C -1.352 174.604 176.000 -0.073 0.000 1.007 44 Q CA -0.484 55.301 55.803 -0.030 0.000 0.727 44 Q CB 1.308 30.102 28.738 0.094 0.000 1.256 44 Q HN 0.524 nan 8.270 nan 0.000 0.467 45 K N 3.741 124.106 120.400 -0.059 0.000 2.202 45 K HA 0.328 4.648 4.320 0.000 0.000 0.264 45 K C -2.267 174.323 176.600 -0.015 0.000 1.010 45 K CA -1.688 54.576 56.287 -0.038 0.000 0.940 45 K CB 0.452 32.939 32.500 -0.022 0.000 0.983 45 K HN 0.470 nan 8.250 nan 0.000 0.475 46 P HA -0.099 nan 4.420 nan 0.000 0.263 46 P C 0.545 177.846 177.300 0.002 0.000 1.195 46 P CA 0.767 63.871 63.100 0.007 0.000 0.762 46 P CB 0.536 32.245 31.700 0.016 0.000 0.799 47 G N 2.288 111.090 108.800 0.002 0.000 2.234 47 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 47 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 47 G C 0.169 175.063 174.900 -0.010 0.000 0.987 47 G CA -0.041 45.057 45.100 -0.003 0.000 0.625 47 G HN 0.603 nan 8.290 nan 0.000 0.532 48 Q N 0.332 120.125 119.800 -0.012 0.000 2.195 48 Q HA 0.624 4.964 4.340 0.000 0.000 0.250 48 Q C 0.609 176.596 176.000 -0.022 0.000 0.988 48 Q CA -0.046 55.748 55.803 -0.015 0.000 0.911 48 Q CB 1.438 30.168 28.738 -0.012 0.000 1.258 48 Q HN 0.565 nan 8.270 nan 0.000 0.475 49 S N 0.719 116.405 115.700 -0.023 0.000 2.601 49 S HA 0.472 4.942 4.470 0.000 0.000 0.271 49 S C -2.207 172.381 174.600 -0.020 0.000 1.305 49 S CA -1.228 56.952 58.200 -0.033 0.000 1.022 49 S CB 0.573 63.756 63.200 -0.029 0.000 0.940 49 S HN 0.355 nan 8.310 nan 0.000 0.525 50 P HA 0.237 nan 4.420 nan 0.000 0.271 50 P C -0.992 176.372 177.300 0.107 0.000 1.233 50 P CA -0.394 62.722 63.100 0.026 0.000 0.789 50 P CB 0.438 32.097 31.700 -0.068 0.000 0.951 51 K N 1.136 121.643 120.400 0.178 0.000 2.468 51 K HA 0.372 4.692 4.320 0.000 0.000 0.252 51 K C -1.165 175.502 176.600 0.112 0.000 0.932 51 K CA -1.031 55.334 56.287 0.130 0.000 0.794 51 K CB 1.508 34.024 32.500 0.028 0.000 1.241 51 K HN 0.261 nan 8.250 nan 0.000 0.428 52 L N 5.662 126.868 121.223 -0.029 0.000 2.360 52 L HA 0.197 4.537 4.340 0.000 0.000 0.276 52 L C -0.085 176.676 176.870 -0.183 0.000 1.121 52 L CA 0.491 55.122 54.840 -0.348 0.000 0.845 52 L CB 0.483 42.346 42.059 -0.325 0.000 1.143 52 L HN 0.866 nan 8.230 nan 0.000 0.452 53 L N 5.225 126.342 121.223 -0.176 0.000 2.445 53 L HA 0.380 4.720 4.340 0.000 0.000 0.207 53 L C 0.099 176.974 176.870 0.008 0.000 1.053 53 L CA 0.161 54.948 54.840 -0.089 0.000 0.841 53 L CB 0.180 42.158 42.059 -0.135 0.000 1.074 53 L HN 0.456 nan 8.230 nan 0.000 0.479 54 I N -0.742 119.866 120.570 0.064 0.000 2.722 54 I HA 0.294 4.464 4.170 0.000 0.000 0.295 54 I C -1.426 174.791 176.117 0.167 0.000 1.161 54 I CA -0.884 60.493 61.300 0.127 0.000 1.032 54 I CB 2.449 40.577 38.000 0.212 0.000 1.244 54 I HN -0.068 nan 8.210 nan 0.000 0.421 55 Y N 0.973 121.267 120.300 -0.010 0.000 2.609 55 Y HA 0.585 5.135 4.550 0.000 0.000 0.342 55 Y C -0.497 175.453 175.900 0.084 0.000 1.058 55 Y CA -2.224 55.816 58.100 -0.100 0.000 1.055 55 Y CB 0.547 38.779 38.460 -0.380 0.000 1.292 55 Y HN 0.721 nan 8.280 nan 0.000 0.476 56 W N 1.189 122.640 121.300 0.252 0.000 4.141 56 W HA -0.196 4.464 4.660 -0.000 0.000 0.336 56 W C 1.264 177.807 176.519 0.039 0.000 1.258 56 W CA 1.236 58.625 57.345 0.073 0.000 0.747 56 W CB -1.467 27.992 29.460 -0.001 0.000 2.338 56 W HN 1.367 nan 8.180 nan 0.000 1.410 57 A N -3.037 119.931 122.820 0.247 0.000 3.292 57 A HA -0.447 3.873 4.320 0.000 0.000 0.241 57 A C 1.462 179.208 177.584 0.271 0.000 0.569 57 A CA 2.570 54.755 52.037 0.248 0.000 1.149 57 A CB -1.911 17.285 19.000 0.327 0.000 1.321 57 A HN 0.745 nan 8.150 nan 0.000 0.679 58 S N -1.485 114.330 115.700 0.191 0.000 2.649 58 S HA 0.247 4.717 4.470 0.000 0.000 0.246 58 S C 0.473 175.082 174.600 0.016 0.000 1.057 58 S CA 0.594 58.864 58.200 0.117 0.000 1.051 58 S CB 0.702 63.968 63.200 0.110 0.000 1.018 58 S HN 0.721 nan 8.310 nan 0.000 0.569 59 T N 3.448 117.950 114.554 -0.086 0.000 2.752 59 T HA 0.241 4.591 4.350 0.000 0.000 0.295 59 T C 0.043 174.550 174.700 -0.322 0.000 0.923 59 T CA 0.008 61.945 62.100 -0.273 0.000 1.112 59 T CB 0.509 69.044 68.868 -0.556 0.000 0.884 59 T HN 0.183 nan 8.240 nan 0.000 0.525 60 R N 2.402 122.824 120.500 -0.131 0.000 2.438 60 R HA 0.196 4.536 4.340 0.000 0.000 0.287 60 R C 0.284 176.587 176.300 0.006 0.000 1.077 60 R CA -0.585 55.495 56.100 -0.034 0.000 1.034 60 R CB 0.533 30.847 30.300 0.024 0.000 0.993 60 R HN 0.517 nan 8.270 nan 0.000 0.459 61 E N 2.059 122.311 120.200 0.088 0.000 2.383 61 E HA 0.027 4.377 4.350 0.000 0.000 0.264 61 E C -0.798 175.861 176.600 0.099 0.000 1.050 61 E CA -0.068 56.436 56.400 0.174 0.000 0.896 61 E CB 0.829 30.609 29.700 0.134 0.000 0.982 61 E HN 0.568 nan 8.360 nan 0.000 0.424 62 S N 2.656 118.416 115.700 0.100 0.000 2.549 62 S HA 0.399 4.869 4.470 0.000 0.000 0.286 62 S C 1.087 175.719 174.600 0.052 0.000 1.314 62 S CA -0.042 58.198 58.200 0.068 0.000 1.062 62 S CB 0.695 63.932 63.200 0.061 0.000 0.865 62 S HN 1.284 nan 8.310 nan 0.000 0.498 63 G N 0.912 109.742 108.800 0.050 0.000 2.141 63 G HA2 -0.196 3.764 3.960 0.000 0.000 0.242 63 G HA3 -0.196 3.764 3.960 0.000 0.000 0.242 63 G C -0.117 174.816 174.900 0.055 0.000 0.982 63 G CA -0.082 45.046 45.100 0.046 0.000 0.662 63 G HN 1.216 nan 8.290 nan 0.000 0.527 64 V N 1.879 121.834 119.914 0.068 0.000 2.357 64 V HA 0.445 4.565 4.120 0.000 0.000 0.284 64 V C -1.465 174.729 176.094 0.166 0.000 1.018 64 V CA -1.654 60.703 62.300 0.095 0.000 0.841 64 V CB 1.591 33.443 31.823 0.049 0.000 0.991 64 V HN 0.138 nan 8.190 nan 0.000 0.437 65 P HA -0.045 nan 4.420 nan 0.000 0.267 65 P C 0.324 177.729 177.300 0.174 0.000 1.175 65 P CA 0.239 63.455 63.100 0.192 0.000 0.763 65 P CB 0.492 32.322 31.700 0.217 0.000 0.795 66 D N 2.299 122.742 120.400 0.072 0.000 2.392 66 D HA -0.089 4.551 4.640 0.000 0.000 0.228 66 D C 1.507 177.797 176.300 -0.017 0.000 1.003 66 D CA 0.700 54.723 54.000 0.039 0.000 0.917 66 D CB -0.093 40.714 40.800 0.012 0.000 0.890 66 D HN 0.427 nan 8.370 nan 0.000 0.532 67 R N -0.075 120.368 120.500 -0.095 0.000 2.152 67 R HA -0.033 4.307 4.340 0.000 0.000 0.232 67 R C 0.328 176.387 176.300 -0.402 0.000 1.117 67 R CA 0.492 56.413 56.100 -0.299 0.000 0.981 67 R CB -0.117 29.902 30.300 -0.469 0.000 0.870 67 R HN 0.124 nan 8.270 nan 0.000 0.451 68 F N 0.465 120.387 119.950 -0.048 0.000 2.411 68 F HA 0.245 4.772 4.527 0.000 0.000 0.350 68 F C 0.337 176.089 175.800 -0.079 0.000 1.114 68 F CA -0.166 57.787 58.000 -0.079 0.000 1.135 68 F CB 1.730 40.702 39.000 -0.047 0.000 1.120 68 F HN -0.299 nan 8.300 nan 0.000 0.495 69 T N 2.145 116.724 114.554 0.041 0.000 2.881 69 T HA 0.604 4.954 4.350 0.000 0.000 0.290 69 T C -0.091 174.587 174.700 -0.037 0.000 1.000 69 T CA -0.912 61.191 62.100 0.004 0.000 0.978 69 T CB 1.602 70.457 68.868 -0.021 0.000 0.997 69 T HN 0.812 nan 8.240 nan 0.000 0.443 70 G N 1.664 110.472 108.800 0.014 0.000 2.372 70 G HA2 0.631 4.591 3.960 0.000 0.000 0.323 70 G HA3 0.631 4.591 3.960 0.000 0.000 0.323 70 G C -0.714 174.271 174.900 0.142 0.000 1.152 70 G CA -0.421 44.718 45.100 0.064 0.000 0.906 70 G HN 0.686 nan 8.290 nan 0.000 0.460 71 S N -0.711 115.106 115.700 0.195 0.000 2.697 71 S HA 0.976 5.446 4.470 0.000 0.000 0.289 71 S C 0.121 174.898 174.600 0.295 0.000 1.149 71 S CA 0.032 58.348 58.200 0.193 0.000 0.850 71 S CB 1.948 65.206 63.200 0.097 0.000 1.151 71 S HN 2.103 nan 8.310 nan 0.000 0.491 72 G N 0.343 109.247 108.800 0.174 0.000 2.515 72 G HA2 0.348 4.308 3.960 0.000 0.000 0.686 72 G HA3 0.348 4.308 3.960 0.000 0.000 0.686 72 G C -0.873 174.007 174.900 -0.033 0.000 1.274 72 G CA -0.143 44.951 45.100 -0.010 0.000 0.874 72 G HN 1.094 nan 8.290 nan 0.000 0.631 73 S N -0.780 114.676 115.700 -0.407 0.000 2.547 73 S HA 0.856 5.326 4.470 0.000 0.000 0.270 73 S C 1.042 175.443 174.600 -0.333 0.000 1.150 73 S CA 1.352 59.462 58.200 -0.151 0.000 0.850 73 S CB 1.062 64.260 63.200 -0.002 0.000 1.118 73 S HN 2.980 nan 8.310 nan 0.000 0.461 74 G N 2.615 111.410 108.800 -0.008 0.000 2.889 74 G HA2 -0.344 3.616 3.960 0.000 0.000 0.308 74 G HA3 -0.344 3.616 3.960 0.000 0.000 0.308 74 G C 0.914 175.815 174.900 0.002 0.000 1.248 74 G CA 1.542 46.638 45.100 -0.007 0.000 0.982 74 G HN 1.963 nan 8.290 nan 0.000 0.571 75 T N -1.980 112.485 114.554 -0.148 0.000 3.040 75 T HA 0.431 4.781 4.350 0.000 0.000 0.266 75 T C 0.027 174.647 174.700 -0.133 0.000 1.005 75 T CA 1.002 63.081 62.100 -0.034 0.000 0.906 75 T CB 0.581 69.437 68.868 -0.021 0.000 1.082 75 T HN 0.527 nan 8.240 nan 0.000 0.531 76 D N 0.835 120.934 120.400 -0.502 0.000 2.502 76 D HA 0.556 5.196 4.640 0.000 0.000 0.249 76 D C -1.376 174.490 176.300 -0.723 0.000 1.092 76 D CA -0.275 53.504 54.000 -0.369 0.000 0.839 76 D CB 1.813 42.493 40.800 -0.200 0.000 1.264 76 D HN 0.203 nan 8.370 nan 0.000 0.511 77 F N 0.185 120.231 119.950 0.160 0.000 2.599 77 F HA 0.448 4.975 4.527 0.000 0.000 0.311 77 F C 0.410 176.416 175.800 0.343 0.000 1.076 77 F CA -0.713 57.441 58.000 0.257 0.000 0.937 77 F CB 2.380 41.558 39.000 0.298 0.000 1.282 77 F HN 0.086 nan 8.300 nan 0.000 0.460 78 T N 0.114 114.969 114.554 0.502 0.000 2.909 78 T HA 0.738 5.088 4.350 0.000 0.000 0.299 78 T C -1.852 172.832 174.700 -0.026 0.000 1.073 78 T CA -0.748 61.508 62.100 0.260 0.000 0.999 78 T CB 1.885 70.813 68.868 0.100 0.000 1.098 78 T HN 0.603 nan 8.240 nan 0.000 0.477 79 L N 1.800 122.750 121.223 -0.455 0.000 2.341 79 L HA 0.796 5.136 4.340 0.000 0.000 0.278 79 L C -0.668 175.957 176.870 -0.409 0.000 1.005 79 L CA 0.064 54.421 54.840 -0.806 0.000 0.818 79 L CB 2.005 43.068 42.059 -1.662 0.000 1.259 79 L HN 0.995 nan 8.230 nan 0.000 0.418 80 T N 6.162 120.556 114.554 -0.266 0.000 2.861 80 T HA 0.632 4.982 4.350 0.000 0.000 0.287 80 T C -0.462 174.121 174.700 -0.195 0.000 1.003 80 T CA -0.172 61.813 62.100 -0.192 0.000 0.977 80 T CB 1.201 69.993 68.868 -0.127 0.000 0.996 80 T HN 0.435 nan 8.240 nan 0.000 0.448 81 I N 2.482 122.907 120.570 -0.242 0.000 2.411 81 I HA 0.220 4.390 4.170 0.000 0.000 0.284 81 I C 1.242 177.198 176.117 -0.268 0.000 1.012 81 I CA -0.470 60.612 61.300 -0.362 0.000 1.119 81 I CB 1.782 39.528 38.000 -0.424 0.000 1.261 81 I HN 0.624 nan 8.210 nan 0.000 0.448 82 S N 2.863 118.414 115.700 -0.248 0.000 2.359 82 S HA -0.155 4.315 4.470 0.000 0.000 0.222 82 S C 0.958 175.466 174.600 -0.153 0.000 1.038 82 S CA 1.367 59.466 58.200 -0.169 0.000 1.051 82 S CB -0.034 63.080 63.200 -0.143 0.000 0.944 82 S HN 0.655 nan 8.310 nan 0.000 0.433 83 S N 1.191 116.785 115.700 -0.177 0.000 2.745 83 S HA 0.448 4.918 4.470 0.000 0.000 0.283 83 S C -0.588 173.918 174.600 -0.156 0.000 1.170 83 S CA -0.642 57.476 58.200 -0.137 0.000 1.119 83 S CB 0.726 63.863 63.200 -0.105 0.000 1.035 83 S HN 0.100 nan 8.310 nan 0.000 0.483 84 V N 5.371 125.204 119.914 -0.134 0.000 2.599 84 V HA 0.209 4.329 4.120 0.000 0.000 0.300 84 V C 0.232 176.282 176.094 -0.072 0.000 1.034 84 V CA 0.264 62.497 62.300 -0.112 0.000 1.115 84 V CB 0.498 32.275 31.823 -0.076 0.000 0.934 84 V HN 0.667 nan 8.190 nan 0.000 0.485 85 K N 3.154 123.525 120.400 -0.049 0.000 2.156 85 K HA 0.678 4.998 4.320 0.000 0.000 0.250 85 K C 0.893 177.494 176.600 0.001 0.000 0.955 85 K CA -0.032 56.241 56.287 -0.023 0.000 0.855 85 K CB 1.408 33.904 32.500 -0.008 0.000 1.101 85 K HN 0.567 nan 8.250 nan 0.000 0.434 86 A N 1.651 124.465 122.820 -0.010 0.000 2.070 86 A HA -0.183 4.137 4.320 0.000 0.000 0.220 86 A C 1.365 178.956 177.584 0.010 0.000 1.159 86 A CA 1.835 53.864 52.037 -0.013 0.000 0.656 86 A CB -0.665 18.313 19.000 -0.037 0.000 0.800 86 A HN 0.837 nan 8.150 nan 0.000 0.453 87 E N -0.602 119.615 120.200 0.029 0.000 2.482 87 E HA -0.102 4.248 4.350 0.000 0.000 0.196 87 E C 0.233 176.895 176.600 0.102 0.000 1.047 87 E CA 0.732 57.162 56.400 0.050 0.000 0.869 87 E CB -0.196 29.535 29.700 0.052 0.000 0.836 87 E HN 0.404 nan 8.360 nan 0.000 0.520 88 D N 1.102 121.583 120.400 0.135 0.000 2.363 88 D HA -0.010 4.630 4.640 0.000 0.000 0.220 88 D C 0.588 177.041 176.300 0.256 0.000 0.994 88 D CA 0.107 54.260 54.000 0.256 0.000 0.890 88 D CB -0.107 40.841 40.800 0.247 0.000 0.906 88 D HN 0.203 nan 8.370 nan 0.000 0.530 89 L N 0.817 122.125 121.223 0.142 0.000 2.640 89 L HA 0.246 4.586 4.340 0.000 0.000 0.280 89 L C -0.014 176.906 176.870 0.084 0.000 1.229 89 L CA 0.280 55.188 54.840 0.113 0.000 0.919 89 L CB -0.270 41.816 42.059 0.045 0.000 1.168 89 L HN 0.107 nan 8.230 nan 0.000 0.496 90 A N 3.269 126.138 122.820 0.081 0.000 2.330 90 A HA 0.537 4.857 4.320 0.000 0.000 0.294 90 A C -1.568 175.963 177.584 -0.088 0.000 1.004 90 A CA -0.243 51.758 52.037 -0.060 0.000 0.569 90 A CB -0.057 18.808 19.000 -0.224 0.000 1.464 90 A HN 0.619 nan 8.150 nan 0.000 0.565 91 V N 0.657 120.442 119.914 -0.215 0.000 2.435 91 V HA 0.596 4.716 4.120 0.000 0.000 0.290 91 V C -1.205 174.612 176.094 -0.462 0.000 1.030 91 V CA -0.296 61.858 62.300 -0.243 0.000 0.881 91 V CB 1.101 32.775 31.823 -0.248 0.000 0.983 91 V HN 0.684 nan 8.190 nan 0.000 0.445 92 Y N 3.902 124.095 120.300 -0.179 0.000 2.360 92 Y HA 0.692 5.242 4.550 0.000 0.000 0.337 92 Y C -0.413 175.463 175.900 -0.039 0.000 1.039 92 Y CA -0.626 57.491 58.100 0.029 0.000 1.109 92 Y CB 1.462 40.021 38.460 0.166 0.000 1.201 92 Y HN 0.533 nan 8.280 nan 0.000 0.458 93 Y N 0.974 121.562 120.300 0.480 0.000 2.536 93 Y HA 0.621 5.171 4.550 0.000 0.000 0.347 93 Y C -0.228 175.842 175.900 0.284 0.000 1.000 93 Y CA -1.436 56.886 58.100 0.369 0.000 1.051 93 Y CB 1.625 40.256 38.460 0.284 0.000 1.259 93 Y HN 0.712 nan 8.280 nan 0.000 0.468 94 c N 0.738 119.398 118.600 0.099 0.000 2.493 94 c HA 0.823 5.393 4.570 0.000 0.000 0.326 94 c C -0.790 173.234 174.090 -0.110 0.000 1.200 94 c CA -0.750 55.303 56.329 -0.460 0.000 1.739 94 c CB 1.227 43.059 42.510 -1.129 0.000 2.300 94 c HN 0.908 nan 8.230 nan 0.000 0.500 95 Q N 1.554 121.251 119.800 -0.172 0.000 2.347 95 Q HA 0.562 4.902 4.340 0.000 0.000 0.271 95 Q C -1.294 174.608 176.000 -0.163 0.000 1.064 95 Q CA -0.151 55.495 55.803 -0.262 0.000 0.800 95 Q CB 2.161 30.598 28.738 -0.502 0.000 1.304 95 Q HN 0.923 nan 8.270 nan 0.000 0.438 96 Q N 1.858 121.569 119.800 -0.148 0.000 2.256 96 Q HA 0.329 4.669 4.340 0.000 0.000 0.257 96 Q C -1.280 174.750 176.000 0.051 0.000 0.936 96 Q CA -0.346 55.408 55.803 -0.081 0.000 0.903 96 Q CB 0.764 29.462 28.738 -0.067 0.000 1.263 96 Q HN 0.673 nan 8.270 nan 0.000 0.440 97 Y N 0.513 120.830 120.300 0.028 0.000 2.672 97 Y HA 0.364 4.914 4.550 0.000 0.000 0.272 97 Y C -0.164 175.813 175.900 0.127 0.000 1.055 97 Y CA -1.230 56.893 58.100 0.038 0.000 1.151 97 Y CB -0.463 37.986 38.460 -0.018 0.000 1.190 97 Y HN 0.746 nan 8.280 nan 0.000 0.574 98 Y N 0.793 121.024 120.300 -0.114 0.000 2.201 98 Y HA 0.117 4.667 4.550 0.000 0.000 0.292 98 Y C 0.740 176.517 175.900 -0.204 0.000 1.119 98 Y CA 1.381 59.310 58.100 -0.285 0.000 1.127 98 Y CB 0.298 38.620 38.460 -0.230 0.000 1.019 98 Y HN 0.335 nan 8.280 nan 0.000 0.514 99 H N 0.349 119.421 119.070 0.003 0.000 2.887 99 H HA 0.199 4.755 4.556 0.000 0.000 0.300 99 H C -1.100 174.223 175.328 -0.008 0.000 1.038 99 H CA -0.498 55.484 56.048 -0.110 0.000 1.352 99 H CB -0.212 29.566 29.762 0.028 0.000 1.473 99 H HN 0.336 nan 8.280 nan 0.000 0.503 100 Y N 1.522 121.692 120.300 -0.216 0.000 2.920 100 Y HA -0.364 4.186 4.550 0.000 0.000 0.465 100 Y C 0.161 176.033 175.900 -0.046 0.000 1.213 100 Y CA 0.555 58.569 58.100 -0.144 0.000 2.445 100 Y CB -0.454 37.924 38.460 -0.137 0.000 1.249 100 Y HN 0.675 nan 8.280 nan 0.000 0.635 101 R N 0.013 120.606 120.500 0.154 0.000 2.564 101 R HA 0.650 4.990 4.340 0.000 0.000 0.284 101 R C -1.250 175.007 176.300 -0.072 0.000 1.031 101 R CA -0.246 55.852 56.100 -0.003 0.000 0.904 101 R CB 2.354 32.602 30.300 -0.088 0.000 1.199 101 R HN 0.669 nan 8.270 nan 0.000 0.443 102 T N -0.630 113.840 114.554 -0.139 0.000 2.912 102 T HA 0.608 4.958 4.350 0.000 0.000 0.299 102 T C -0.605 173.965 174.700 -0.217 0.000 1.052 102 T CA -0.678 61.362 62.100 -0.099 0.000 0.996 102 T CB 1.140 70.016 68.868 0.013 0.000 1.070 102 T HN 0.223 nan 8.240 nan 0.000 0.465 103 F N 0.954 120.883 119.950 -0.034 0.000 2.425 103 F HA 0.680 5.207 4.527 0.000 0.000 0.331 103 F C 1.367 177.184 175.800 0.029 0.000 1.085 103 F CA -0.350 57.629 58.000 -0.036 0.000 1.028 103 F CB 1.542 40.458 39.000 -0.141 0.000 1.177 103 F HN 1.004 nan 8.300 nan 0.000 0.487 104 G N 0.328 109.298 108.800 0.283 0.000 2.621 104 G HA2 0.362 4.322 3.960 0.000 0.000 0.271 104 G HA3 0.362 4.322 3.960 0.000 0.000 0.271 104 G C 1.006 176.086 174.900 0.300 0.000 1.236 104 G CA -0.286 44.946 45.100 0.219 0.000 0.958 104 G HN 0.913 nan 8.290 nan 0.000 0.512 105 G N -1.404 107.527 108.800 0.218 0.000 2.679 105 G HA2 0.447 4.407 3.960 0.000 0.000 0.212 105 G HA3 0.447 4.407 3.960 0.000 0.000 0.212 105 G C 1.044 176.073 174.900 0.215 0.000 1.137 105 G CA 0.998 46.223 45.100 0.208 0.000 0.787 105 G HN 1.982 nan 8.290 nan 0.000 0.534 106 G N -1.798 107.108 108.800 0.177 0.000 2.733 106 G HA2 0.069 4.029 3.960 0.000 0.000 0.686 106 G HA3 0.069 4.029 3.960 0.000 0.000 0.686 106 G C -0.511 174.355 174.900 -0.057 0.000 1.373 106 G CA -0.293 44.706 45.100 -0.169 0.000 0.838 106 G HN 0.601 nan 8.290 nan 0.000 0.588 107 T N 1.106 115.635 114.554 -0.041 0.000 2.809 107 T HA 0.566 4.916 4.350 0.000 0.000 0.284 107 T C 0.463 175.205 174.700 0.071 0.000 0.992 107 T CA -0.550 61.590 62.100 0.067 0.000 0.957 107 T CB 1.267 70.226 68.868 0.152 0.000 0.942 107 T HN 0.767 nan 8.240 nan 0.000 0.439 108 R N 3.496 124.029 120.500 0.055 0.000 2.221 108 R HA 0.539 4.879 4.340 0.000 0.000 0.327 108 R C -0.935 175.436 176.300 0.117 0.000 1.033 108 R CA -0.681 55.462 56.100 0.072 0.000 0.887 108 R CB 0.280 30.608 30.300 0.047 0.000 1.057 108 R HN 0.410 nan 8.270 nan 0.000 0.455 109 L N 4.096 125.423 121.223 0.173 0.000 2.265 109 L HA 0.382 4.722 4.340 0.000 0.000 0.289 109 L C -0.894 176.059 176.870 0.138 0.000 1.033 109 L CA 0.143 55.081 54.840 0.163 0.000 0.814 109 L CB 1.402 43.604 42.059 0.239 0.000 1.203 109 L HN 0.728 nan 8.230 nan 0.000 0.423 110 E N 4.915 125.187 120.200 0.119 0.000 2.232 110 E HA 0.513 4.863 4.350 0.000 0.000 0.264 110 E C -1.024 175.639 176.600 0.106 0.000 0.973 110 E CA -0.950 55.530 56.400 0.135 0.000 0.849 110 E CB 2.123 31.932 29.700 0.181 0.000 1.198 110 E HN 0.392 nan 8.360 nan 0.000 0.407 111 I N 1.958 122.582 120.570 0.090 0.000 2.378 111 I HA 0.284 4.454 4.170 0.000 0.000 0.291 111 I C 0.041 176.162 176.117 0.007 0.000 0.992 111 I CA -0.546 60.767 61.300 0.023 0.000 1.154 111 I CB 1.229 39.206 38.000 -0.039 0.000 1.315 111 I HN 0.373 nan 8.210 nan 0.000 0.448 112 R N 6.385 126.880 120.500 -0.008 0.000 2.297 112 R HA 0.631 4.971 4.340 0.000 0.000 0.308 112 R C -0.150 176.020 176.300 -0.217 0.000 1.029 112 R CA -0.595 55.489 56.100 -0.026 0.000 0.929 112 R CB 1.451 31.786 30.300 0.057 0.000 1.046 112 R HN 0.695 nan 8.270 nan 0.000 0.461 113 R N 0.675 120.876 120.500 -0.499 0.000 2.846 113 R HA 0.671 5.011 4.340 0.000 0.000 0.263 113 R C -1.167 174.977 176.300 -0.261 0.000 1.080 113 R CA -1.030 54.825 56.100 -0.409 0.000 0.961 113 R CB 0.782 30.776 30.300 -0.510 0.000 1.231 113 R HN 0.500 nan 8.270 nan 0.000 0.465 114 A N 0.940 123.693 122.820 -0.112 0.000 2.445 114 A HA 0.192 4.512 4.320 0.000 0.000 0.242 114 A C -0.518 177.151 177.584 0.142 0.000 1.075 114 A CA -0.243 51.810 52.037 0.027 0.000 0.777 114 A CB -0.117 18.897 19.000 0.023 0.000 1.013 114 A HN 0.656 nan 8.150 nan 0.000 0.493 115 D N 0.416 120.955 120.400 0.231 0.000 2.449 115 D HA 0.414 5.054 4.640 0.000 0.000 0.236 115 D C 0.100 176.572 176.300 0.287 0.000 1.149 115 D CA 1.434 55.634 54.000 0.333 0.000 0.878 115 D CB 0.932 41.865 40.800 0.222 0.000 1.198 115 D HN 0.734 nan 8.370 nan 0.000 0.446 116 A N 0.995 124.045 122.820 0.382 0.000 2.408 116 A HA 0.637 4.957 4.320 0.000 0.000 0.295 116 A C -0.350 177.429 177.584 0.325 0.000 1.040 116 A CA -0.693 51.522 52.037 0.297 0.000 0.707 116 A CB 1.389 20.540 19.000 0.252 0.000 1.235 116 A HN 0.544 nan 8.150 nan 0.000 0.418 117 A N 4.011 126.970 122.820 0.231 0.000 2.407 117 A HA 0.709 5.029 4.320 0.000 0.000 0.248 117 A C -2.229 175.422 177.584 0.113 0.000 1.082 117 A CA -1.129 51.011 52.037 0.173 0.000 0.785 117 A CB -0.259 18.818 19.000 0.128 0.000 1.020 117 A HN 0.597 nan 8.150 nan 0.000 0.489 118 P HA 0.254 nan 4.420 nan 0.000 0.282 118 P C -0.601 176.722 177.300 0.039 0.000 1.249 118 P CA -0.120 63.007 63.100 0.046 0.000 0.806 118 P CB 1.025 32.609 31.700 -0.193 0.000 0.984 119 T N 1.870 116.474 114.554 0.082 0.000 2.733 119 T HA 0.295 4.645 4.350 0.000 0.000 0.294 119 T C 0.134 174.877 174.700 0.071 0.000 0.956 119 T CA -0.234 61.906 62.100 0.066 0.000 0.987 119 T CB 0.205 69.119 68.868 0.077 0.000 0.920 119 T HN 0.089 nan 8.240 nan 0.000 0.470 120 V N 3.595 123.532 119.914 0.037 0.000 2.472 120 V HA 0.601 4.721 4.120 0.000 0.000 0.290 120 V C 0.144 176.266 176.094 0.046 0.000 1.037 120 V CA -0.651 61.668 62.300 0.031 0.000 0.908 120 V CB 1.774 33.574 31.823 -0.038 0.000 0.985 120 V HN 0.893 nan 8.190 nan 0.000 0.454 121 S N 4.498 120.259 115.700 0.102 0.000 2.538 121 S HA 0.683 5.153 4.470 0.000 0.000 0.288 121 S C -0.706 173.896 174.600 0.004 0.000 1.108 121 S CA -0.398 57.835 58.200 0.055 0.000 0.971 121 S CB 1.858 65.213 63.200 0.258 0.000 1.041 121 S HN 0.680 nan 8.310 nan 0.000 0.483 122 I N 2.773 123.230 120.570 -0.188 0.000 2.530 122 I HA 0.641 4.811 4.170 0.000 0.000 0.297 122 I C -1.868 174.030 176.117 -0.365 0.000 1.011 122 I CA -1.013 60.243 61.300 -0.074 0.000 1.107 122 I CB 0.939 38.986 38.000 0.078 0.000 1.285 122 I HN 0.536 nan 8.210 nan 0.000 0.436 123 F N 7.097 127.010 119.950 -0.062 0.000 2.507 123 F HA 0.543 5.070 4.527 0.000 0.000 0.328 123 F C -2.268 173.355 175.800 -0.296 0.000 1.136 123 F CA -2.166 55.719 58.000 -0.191 0.000 0.930 123 F CB 1.296 40.186 39.000 -0.183 0.000 1.166 123 F HN 0.257 nan 8.300 nan 0.000 0.436 124 P HA 0.222 nan 4.420 nan 0.000 0.273 124 P C -2.548 174.598 177.300 -0.256 0.000 1.250 124 P CA -1.076 61.681 63.100 -0.573 0.000 0.793 124 P CB 0.072 31.316 31.700 -0.760 0.000 1.011 125 P HA 0.055 nan 4.420 nan 0.000 0.270 125 P C -0.138 177.050 177.300 -0.186 0.000 1.223 125 P CA 0.045 62.961 63.100 -0.307 0.000 0.785 125 P CB 0.293 31.664 31.700 -0.549 0.000 0.923 126 S N 0.442 116.057 115.700 -0.141 0.000 2.580 126 S HA 0.098 4.568 4.470 0.000 0.000 0.274 126 S C 1.563 176.119 174.600 -0.074 0.000 1.329 126 S CA 0.129 58.277 58.200 -0.088 0.000 1.036 126 S CB -0.031 63.124 63.200 -0.074 0.000 0.919 126 S HN 0.506 nan 8.310 nan 0.000 0.515 127 S N 3.406 119.079 115.700 -0.044 0.000 2.419 127 S HA -0.134 4.336 4.470 0.000 0.000 0.233 127 S C 1.276 175.860 174.600 -0.027 0.000 1.016 127 S CA 1.269 59.454 58.200 -0.025 0.000 0.974 127 S CB -0.584 62.610 63.200 -0.011 0.000 0.786 127 S HN 0.861 nan 8.310 nan 0.000 0.492 128 E N 1.155 121.336 120.200 -0.032 0.000 2.072 128 E HA -0.176 4.174 4.350 0.000 0.000 0.190 128 E C 2.324 178.901 176.600 -0.038 0.000 0.982 128 E CA 1.125 57.507 56.400 -0.029 0.000 0.803 128 E CB -0.261 29.422 29.700 -0.029 0.000 0.755 128 E HN 0.745 nan 8.360 nan 0.000 0.453 129 Q N 1.002 120.768 119.800 -0.056 0.000 2.119 129 Q HA -0.129 4.211 4.340 0.000 0.000 0.201 129 Q C 2.207 178.170 176.000 -0.062 0.000 0.972 129 Q CA 0.795 56.559 55.803 -0.066 0.000 0.847 129 Q CB 0.059 28.740 28.738 -0.095 0.000 0.903 129 Q HN 0.285 nan 8.270 nan 0.000 0.433 130 L N -0.150 121.036 121.223 -0.062 0.000 2.141 130 L HA -0.128 4.212 4.340 0.000 0.000 0.209 130 L C 2.501 179.364 176.870 -0.012 0.000 1.094 130 L CA 1.355 56.172 54.840 -0.037 0.000 0.763 130 L CB -0.429 41.620 42.059 -0.017 0.000 0.908 130 L HN 0.232 nan 8.230 nan 0.000 0.437 131 T N -1.674 112.872 114.554 -0.013 0.000 3.098 131 T HA -0.064 4.286 4.350 0.000 0.000 0.266 131 T C 1.518 176.214 174.700 -0.008 0.000 1.145 131 T CA 1.037 63.134 62.100 -0.005 0.000 1.092 131 T CB -0.025 68.840 68.868 -0.006 0.000 0.908 131 T HN 0.225 nan 8.240 nan 0.000 0.526 132 S N -0.628 115.063 115.700 -0.015 0.000 2.578 132 S HA 0.436 4.906 4.470 0.000 0.000 0.231 132 S C 1.440 176.032 174.600 -0.013 0.000 0.994 132 S CA 0.227 58.417 58.200 -0.015 0.000 0.956 132 S CB 0.691 63.878 63.200 -0.022 0.000 0.870 132 S HN 0.670 nan 8.310 nan 0.000 0.494 133 G N 1.223 110.017 108.800 -0.009 0.000 2.179 133 G HA2 -0.174 3.786 3.960 0.000 0.000 0.260 133 G HA3 -0.174 3.786 3.960 0.000 0.000 0.260 133 G C 0.275 175.168 174.900 -0.012 0.000 0.977 133 G CA -0.165 44.934 45.100 -0.002 0.000 0.641 133 G HN 0.820 nan 8.290 nan 0.000 0.533 134 G N -0.943 107.836 108.800 -0.034 0.000 2.471 134 G HA2 0.875 4.835 3.960 0.000 0.000 0.332 134 G HA3 0.875 4.835 3.960 0.000 0.000 0.332 134 G C -0.340 174.497 174.900 -0.104 0.000 1.176 134 G CA -0.097 44.969 45.100 -0.057 0.000 0.949 134 G HN 1.700 nan 8.290 nan 0.000 0.488 135 A N 0.475 123.208 122.820 -0.144 0.000 2.611 135 A HA 0.662 4.982 4.320 0.000 0.000 0.282 135 A C -0.430 176.987 177.584 -0.279 0.000 1.114 135 A CA -0.432 51.435 52.037 -0.283 0.000 0.800 135 A CB 1.007 19.790 19.000 -0.363 0.000 1.325 135 A HN 0.721 nan 8.150 nan 0.000 0.411 136 S N 0.988 116.526 115.700 -0.269 0.000 2.449 136 S HA 0.608 5.078 4.470 0.000 0.000 0.310 136 S C -0.108 174.345 174.600 -0.246 0.000 1.096 136 S CA -0.504 57.556 58.200 -0.233 0.000 1.095 136 S CB 1.502 64.600 63.200 -0.170 0.000 1.007 136 S HN 0.678 nan 8.310 nan 0.000 0.474 137 V N 3.945 123.708 119.914 -0.251 0.000 2.394 137 V HA 0.529 4.649 4.120 0.000 0.000 0.282 137 V C -0.157 175.926 176.094 -0.019 0.000 1.031 137 V CA -0.614 61.614 62.300 -0.120 0.000 0.881 137 V CB 1.350 33.106 31.823 -0.112 0.000 0.982 137 V HN 0.652 nan 8.190 nan 0.000 0.451 138 V N 3.456 123.447 119.914 0.129 0.000 2.715 138 V HA 0.551 4.671 4.120 0.000 0.000 0.310 138 V C -0.376 175.833 176.094 0.190 0.000 1.054 138 V CA -0.523 61.823 62.300 0.078 0.000 0.928 138 V CB 1.999 33.651 31.823 -0.285 0.000 1.007 138 V HN 1.012 nan 8.190 nan 0.000 0.437 139 c N 5.232 123.889 118.600 0.095 0.000 2.481 139 c HA 0.756 5.326 4.570 0.000 0.000 0.324 139 c C -1.081 172.979 174.090 -0.050 0.000 1.170 139 c CA -0.595 55.734 56.329 0.001 0.000 1.361 139 c CB 0.105 42.531 42.510 -0.139 0.000 1.977 139 c HN 0.662 nan 8.230 nan 0.000 0.459 140 F N 5.451 125.495 119.950 0.158 0.000 2.422 140 F HA 0.749 5.276 4.527 0.000 0.000 0.333 140 F C -0.078 175.751 175.800 0.049 0.000 1.095 140 F CA -1.109 56.949 58.000 0.097 0.000 1.038 140 F CB 1.513 40.597 39.000 0.140 0.000 1.156 140 F HN 0.274 nan 8.300 nan 0.000 0.483 141 L N 3.694 125.065 121.223 0.245 0.000 2.454 141 L HA 0.357 4.697 4.340 0.000 0.000 0.258 141 L C -0.554 176.490 176.870 0.291 0.000 1.025 141 L CA -0.249 54.672 54.840 0.135 0.000 0.901 141 L CB 0.867 42.886 42.059 -0.066 0.000 1.210 141 L HN 0.526 nan 8.230 nan 0.000 0.457 142 N N 1.814 120.657 118.700 0.239 0.000 2.472 142 N HA 0.401 5.141 4.740 0.000 0.000 0.289 142 N C -0.486 175.160 175.510 0.227 0.000 1.156 142 N CA -0.945 52.228 53.050 0.205 0.000 0.940 142 N CB 0.771 39.308 38.487 0.083 0.000 1.200 142 N HN 0.515 nan 8.380 nan 0.000 0.511 143 N N 0.355 119.127 118.700 0.120 0.000 2.667 143 N HA -0.216 4.524 4.740 0.000 0.000 0.263 143 N C -1.471 174.148 175.510 0.182 0.000 1.038 143 N CA 0.241 53.338 53.050 0.079 0.000 0.749 143 N CB -1.335 37.192 38.487 0.066 0.000 0.892 143 N HN 0.365 nan 8.380 nan 0.000 0.546 144 F N -1.321 118.694 119.950 0.109 0.000 2.593 144 F HA 0.840 5.367 4.527 0.000 0.000 0.320 144 F C -0.628 175.357 175.800 0.308 0.000 1.060 144 F CA -1.402 56.660 58.000 0.102 0.000 0.940 144 F CB 1.323 40.233 39.000 -0.150 0.000 1.268 144 F HN 0.012 nan 8.300 nan 0.000 0.475 145 Y N 2.344 122.919 120.300 0.459 0.000 2.480 145 Y HA 0.481 5.031 4.550 0.000 0.000 0.329 145 Y C -2.921 173.309 175.900 0.550 0.000 1.127 145 Y CA -2.145 56.225 58.100 0.450 0.000 1.037 145 Y CB 2.470 41.083 38.460 0.255 0.000 1.320 145 Y HN 0.556 nan 8.280 nan 0.000 0.446 146 P HA 0.076 nan 4.420 nan 0.000 0.274 146 P C -0.085 177.195 177.300 -0.033 0.000 1.260 146 P CA -0.072 62.587 63.100 -0.736 0.000 0.793 146 P CB 1.289 32.690 31.700 -0.499 0.000 1.048 147 K N -0.354 119.847 120.400 -0.333 0.000 2.147 147 K HA -0.103 4.217 4.320 0.000 0.000 0.205 147 K C 0.094 176.789 176.600 0.159 0.000 1.049 147 K CA 0.928 57.032 56.287 -0.306 0.000 0.936 147 K CB -0.414 31.466 32.500 -1.033 0.000 0.722 147 K HN 0.371 nan 8.250 nan 0.000 0.446 148 D N 1.156 121.581 120.400 0.041 0.000 2.472 148 D HA 0.051 4.691 4.640 0.000 0.000 0.248 148 D C -0.443 176.009 176.300 0.254 0.000 1.174 148 D CA 0.792 54.839 54.000 0.078 0.000 0.883 148 D CB 0.471 41.258 40.800 -0.022 0.000 1.149 148 D HN 0.238 nan 8.370 nan 0.000 0.488 149 I N 2.080 122.795 120.570 0.242 0.000 2.842 149 I HA 0.199 4.369 4.170 0.000 0.000 0.297 149 I C -1.457 174.748 176.117 0.147 0.000 1.380 149 I CA -0.718 60.686 61.300 0.174 0.000 1.018 149 I CB 1.997 39.953 38.000 -0.073 0.000 1.311 149 I HN 0.165 nan 8.210 nan 0.000 0.439 150 N N 5.887 124.625 118.700 0.063 0.000 2.372 150 N HA 0.645 5.385 4.740 0.000 0.000 0.285 150 N C -1.918 173.589 175.510 -0.005 0.000 1.008 150 N CA -0.425 52.659 53.050 0.056 0.000 0.880 150 N CB 1.979 40.488 38.487 0.037 0.000 1.239 150 N HN 0.286 nan 8.380 nan 0.000 0.484 151 V N 3.357 123.274 119.914 0.005 0.000 2.604 151 V HA 0.472 4.592 4.120 0.000 0.000 0.305 151 V C -0.538 175.539 176.094 -0.028 0.000 1.043 151 V CA -0.740 61.518 62.300 -0.070 0.000 0.888 151 V CB 1.644 33.404 31.823 -0.105 0.000 0.995 151 V HN 0.704 nan 8.190 nan 0.000 0.429 152 K N 2.434 122.779 120.400 -0.092 0.000 2.469 152 K HA 0.648 4.968 4.320 0.000 0.000 0.254 152 K C -1.937 174.616 176.600 -0.077 0.000 0.939 152 K CA -0.854 55.430 56.287 -0.005 0.000 0.812 152 K CB 2.184 34.688 32.500 0.007 0.000 1.301 152 K HN 0.460 nan 8.250 nan 0.000 0.433 153 W N 1.633 122.930 121.300 -0.006 0.000 2.512 153 W HA 0.467 5.127 4.660 0.000 0.000 0.335 153 W C -0.368 176.132 176.519 -0.032 0.000 1.088 153 W CA -0.392 56.949 57.345 -0.007 0.000 1.236 153 W CB 1.908 31.375 29.460 0.012 0.000 1.307 153 W HN 0.396 nan 8.180 nan 0.000 0.567 154 K N 3.076 123.596 120.400 0.201 0.000 2.468 154 K HA 0.595 4.915 4.320 0.000 0.000 0.252 154 K C -1.236 175.348 176.600 -0.026 0.000 0.932 154 K CA -0.784 55.533 56.287 0.050 0.000 0.794 154 K CB 2.251 34.742 32.500 -0.014 0.000 1.241 154 K HN 0.328 nan 8.250 nan 0.000 0.428 155 I N 2.762 123.242 120.570 -0.150 0.000 2.439 155 I HA 0.124 4.294 4.170 0.000 0.000 0.283 155 I C -0.605 175.328 176.117 -0.306 0.000 1.023 155 I CA -0.428 60.639 61.300 -0.388 0.000 1.100 155 I CB 1.667 39.344 38.000 -0.538 0.000 1.238 155 I HN 0.708 nan 8.210 nan 0.000 0.445 156 D N 5.322 125.554 120.400 -0.279 0.000 2.811 156 D HA -0.204 4.436 4.640 0.000 0.000 0.231 156 D C 1.145 177.388 176.300 -0.094 0.000 1.157 156 D CA 1.707 55.619 54.000 -0.145 0.000 0.716 156 D CB -0.755 40.015 40.800 -0.050 0.000 1.077 156 D HN 1.149 nan 8.370 nan 0.000 0.428 157 G N -1.001 107.741 108.800 -0.098 0.000 2.268 157 G HA2 -0.298 3.662 3.960 0.000 0.000 0.240 157 G HA3 -0.298 3.662 3.960 0.000 0.000 0.240 157 G C 0.355 175.224 174.900 -0.052 0.000 1.010 157 G CA 0.627 45.689 45.100 -0.063 0.000 0.618 157 G HN 0.869 nan 8.290 nan 0.000 0.516 158 S N 1.190 116.850 115.700 -0.066 0.000 2.489 158 S HA 0.544 5.014 4.470 0.000 0.000 0.277 158 S C 0.334 174.909 174.600 -0.042 0.000 1.230 158 S CA -0.175 57.995 58.200 -0.050 0.000 1.053 158 S CB 0.745 63.912 63.200 -0.055 0.000 0.955 158 S HN 0.399 nan 8.310 nan 0.000 0.488 159 E N 3.067 123.260 120.200 -0.012 0.000 2.366 159 E HA 0.267 4.617 4.350 0.000 0.000 0.266 159 E C -0.180 176.434 176.600 0.024 0.000 1.051 159 E CA -0.115 56.297 56.400 0.020 0.000 0.884 159 E CB 0.704 30.419 29.700 0.026 0.000 1.006 159 E HN 0.475 nan 8.360 nan 0.000 0.417 160 R N 1.719 122.257 120.500 0.064 0.000 2.439 160 R HA 0.116 4.456 4.340 0.000 0.000 0.310 160 R C -0.029 176.315 176.300 0.073 0.000 0.955 160 R CA -0.255 55.870 56.100 0.041 0.000 0.853 160 R CB 1.304 31.609 30.300 0.009 0.000 1.171 160 R HN 0.632 nan 8.270 nan 0.000 0.449 161 Q N 1.368 121.196 119.800 0.046 0.000 2.135 161 Q HA 0.171 4.511 4.340 0.000 0.000 0.222 161 Q C -0.574 175.447 176.000 0.035 0.000 0.808 161 Q CA -0.481 55.357 55.803 0.058 0.000 1.049 161 Q CB 0.508 29.277 28.738 0.053 0.000 1.168 161 Q HN 0.410 nan 8.270 nan 0.000 0.483 162 N N 0.054 118.760 118.700 0.011 0.000 2.295 162 N HA 0.416 5.156 4.740 0.000 0.000 0.293 162 N C 0.275 175.767 175.510 -0.031 0.000 1.040 162 N CA -0.203 52.846 53.050 -0.002 0.000 0.840 162 N CB 1.720 40.206 38.487 -0.002 0.000 1.468 162 N HN 0.223 nan 8.380 nan 0.000 0.478 163 G N -0.089 108.692 108.800 -0.031 0.000 2.132 163 G HA2 -0.209 3.751 3.960 0.000 0.000 0.228 163 G HA3 -0.209 3.751 3.960 0.000 0.000 0.228 163 G C -0.770 174.071 174.900 -0.099 0.000 1.000 163 G CA 0.126 45.190 45.100 -0.059 0.000 0.693 163 G HN 0.555 nan 8.290 nan 0.000 0.515 164 V N 1.449 121.325 119.914 -0.063 0.000 2.398 164 V HA 0.630 4.750 4.120 0.000 0.000 0.286 164 V C 0.599 176.697 176.094 0.007 0.000 1.026 164 V CA -0.701 61.561 62.300 -0.064 0.000 0.868 164 V CB 1.676 33.509 31.823 0.015 0.000 0.982 164 V HN 0.312 nan 8.190 nan 0.000 0.443 165 L N 5.508 126.732 121.223 0.002 0.000 2.296 165 L HA 0.616 4.956 4.340 0.000 0.000 0.286 165 L C -0.346 176.559 176.870 0.057 0.000 1.023 165 L CA -0.457 54.404 54.840 0.035 0.000 0.812 165 L CB 1.404 43.471 42.059 0.013 0.000 1.223 165 L HN 0.570 nan 8.230 nan 0.000 0.421 166 N N 1.536 120.281 118.700 0.075 0.000 2.269 166 N HA 0.517 5.258 4.740 0.000 0.000 0.304 166 N C -1.167 174.368 175.510 0.043 0.000 1.072 166 N CA -0.405 52.648 53.050 0.005 0.000 0.802 166 N CB 2.399 40.876 38.487 -0.017 0.000 1.348 166 N HN 0.447 nan 8.380 nan 0.000 0.484 167 S N 0.860 116.514 115.700 -0.078 0.000 2.546 167 S HA 0.542 5.012 4.470 0.000 0.000 0.272 167 S C -1.711 172.884 174.600 -0.008 0.000 1.140 167 S CA -0.716 57.535 58.200 0.085 0.000 0.920 167 S CB 0.782 64.037 63.200 0.092 0.000 1.083 167 S HN 0.399 nan 8.310 nan 0.000 0.476 168 W N 3.377 124.748 121.300 0.118 0.000 2.606 168 W HA 0.374 5.034 4.660 -0.000 0.000 0.332 168 W C 0.575 177.161 176.519 0.113 0.000 1.052 168 W CA -0.624 56.801 57.345 0.133 0.000 1.223 168 W CB 1.921 31.450 29.460 0.115 0.000 1.383 168 W HN 0.791 nan 8.180 nan 0.000 0.524 169 T N -0.947 113.787 114.554 0.300 0.000 2.847 169 T HA 0.211 4.561 4.350 0.000 0.000 0.279 169 T C 0.033 174.880 174.700 0.245 0.000 0.984 169 T CA -0.707 61.508 62.100 0.193 0.000 0.988 169 T CB 1.540 70.461 68.868 0.089 0.000 1.040 169 T HN 0.177 nan 8.240 nan 0.000 0.528 170 D N 0.652 121.142 120.400 0.149 0.000 2.358 170 D HA 0.114 4.754 4.640 0.000 0.000 0.244 170 D C 0.382 176.695 176.300 0.023 0.000 1.163 170 D CA -0.183 53.900 54.000 0.139 0.000 0.945 170 D CB 0.619 41.464 40.800 0.075 0.000 1.152 170 D HN 0.686 nan 8.370 nan 0.000 0.451 171 Q N 0.930 120.677 119.800 -0.088 0.000 2.315 171 Q HA -0.074 4.266 4.340 0.000 0.000 0.289 171 Q C -0.249 175.599 176.000 -0.253 0.000 1.044 171 Q CA 0.169 55.676 55.803 -0.493 0.000 0.920 171 Q CB 0.589 29.053 28.738 -0.457 0.000 1.214 171 Q HN 0.285 nan 8.270 nan 0.000 0.392 172 D N 2.117 122.354 120.400 -0.273 0.000 2.383 172 D HA 0.004 4.644 4.640 0.000 0.000 0.252 172 D C 0.074 176.303 176.300 -0.118 0.000 1.166 172 D CA 0.146 54.054 54.000 -0.153 0.000 0.879 172 D CB 1.164 41.880 40.800 -0.139 0.000 1.164 172 D HN 0.651 nan 8.370 nan 0.000 0.462 173 S N 3.255 118.912 115.700 -0.073 0.000 2.419 173 S HA -0.165 4.305 4.470 0.000 0.000 0.233 173 S C 1.412 175.984 174.600 -0.047 0.000 1.016 173 S CA 1.052 59.224 58.200 -0.048 0.000 0.974 173 S CB 0.226 63.411 63.200 -0.025 0.000 0.786 173 S HN 0.460 nan 8.310 nan 0.000 0.492 174 K N 1.694 122.062 120.400 -0.054 0.000 2.054 174 K HA 0.032 4.352 4.320 0.000 0.000 0.207 174 K C 1.559 178.123 176.600 -0.059 0.000 1.031 174 K CA 1.446 57.705 56.287 -0.047 0.000 0.952 174 K CB -0.437 32.039 32.500 -0.039 0.000 0.775 174 K HN 0.398 nan 8.250 nan 0.000 0.447 175 D N -0.946 119.412 120.400 -0.070 0.000 2.350 175 D HA 0.097 4.737 4.640 0.000 0.000 0.213 175 D C -0.341 175.888 176.300 -0.118 0.000 1.031 175 D CA 0.111 54.064 54.000 -0.077 0.000 0.861 175 D CB 0.314 41.080 40.800 -0.056 0.000 0.926 175 D HN -0.022 nan 8.370 nan 0.000 0.520 176 S N -1.088 114.524 115.700 -0.146 0.000 3.490 176 S HA -0.188 4.282 4.470 0.000 0.000 0.301 176 S C 0.525 174.974 174.600 -0.251 0.000 1.233 176 S CA 1.000 59.075 58.200 -0.208 0.000 0.914 176 S CB -2.572 60.500 63.200 -0.213 0.000 1.047 176 S HN 0.836 nan 8.310 nan 0.000 0.602 177 T N -1.338 113.089 114.554 -0.212 0.000 2.897 177 T HA 0.754 5.104 4.350 0.000 0.000 0.278 177 T C -0.268 174.189 174.700 -0.405 0.000 0.981 177 T CA -0.612 61.395 62.100 -0.155 0.000 0.973 177 T CB 1.002 69.839 68.868 -0.053 0.000 1.092 177 T HN 0.169 nan 8.240 nan 0.000 0.543 178 Y N -0.692 119.430 120.300 -0.297 0.000 2.549 178 Y HA 0.661 5.211 4.550 0.000 0.000 0.339 178 Y C 0.572 176.066 175.900 -0.677 0.000 1.053 178 Y CA -0.760 57.069 58.100 -0.451 0.000 1.105 178 Y CB 2.569 40.709 38.460 -0.534 0.000 1.258 178 Y HN 0.759 nan 8.280 nan 0.000 0.478 179 S N 2.540 118.155 115.700 -0.143 0.000 2.595 179 S HA 0.782 5.252 4.470 0.000 0.000 0.281 179 S C -1.206 173.467 174.600 0.122 0.000 1.117 179 S CA -0.936 57.275 58.200 0.018 0.000 0.873 179 S CB 1.874 65.076 63.200 0.003 0.000 1.108 179 S HN 0.641 nan 8.310 nan 0.000 0.477 180 M N 0.811 120.512 119.600 0.168 0.000 2.470 180 M HA 0.728 5.208 4.480 0.000 0.000 0.285 180 M C -1.512 174.803 176.300 0.024 0.000 1.213 180 M CA -0.393 54.852 55.300 -0.092 0.000 0.901 180 M CB 2.107 34.407 32.600 -0.499 0.000 1.718 180 M HN 0.515 nan 8.290 nan 0.000 0.469 181 S N 1.475 117.171 115.700 -0.007 0.000 2.503 181 S HA 0.771 5.242 4.470 0.000 0.000 0.301 181 S C -1.388 173.228 174.600 0.026 0.000 1.087 181 S CA -0.429 57.871 58.200 0.168 0.000 1.042 181 S CB 1.807 65.164 63.200 0.263 0.000 1.043 181 S HN 0.815 nan 8.310 nan 0.000 0.489 182 S N 3.017 118.769 115.700 0.087 0.000 2.733 182 S HA 0.617 5.087 4.470 0.000 0.000 0.294 182 S C -1.129 173.629 174.600 0.264 0.000 1.149 182 S CA -0.432 57.871 58.200 0.173 0.000 1.034 182 S CB 1.087 64.435 63.200 0.247 0.000 1.015 182 S HN 0.736 nan 8.310 nan 0.000 0.486 183 T N 5.030 119.651 114.554 0.112 0.000 2.797 183 T HA 0.525 4.875 4.350 0.000 0.000 0.279 183 T C -0.967 173.593 174.700 -0.232 0.000 0.991 183 T CA -0.422 61.657 62.100 -0.036 0.000 0.979 183 T CB 1.159 69.992 68.868 -0.058 0.000 0.943 183 T HN 0.557 nan 8.240 nan 0.000 0.444 184 L N 3.926 124.836 121.223 -0.523 0.000 2.294 184 L HA 0.564 4.904 4.340 0.000 0.000 0.283 184 L C -0.326 176.307 176.870 -0.395 0.000 1.015 184 L CA 0.029 54.465 54.840 -0.673 0.000 0.831 184 L CB 1.090 42.328 42.059 -1.367 0.000 1.217 184 L HN 0.578 nan 8.230 nan 0.000 0.420 185 T N 6.266 120.670 114.554 -0.250 0.000 2.795 185 T HA 0.697 5.047 4.350 0.000 0.000 0.282 185 T C -0.147 174.480 174.700 -0.121 0.000 0.980 185 T CA -0.331 61.667 62.100 -0.170 0.000 1.012 185 T CB 0.969 69.766 68.868 -0.119 0.000 0.936 185 T HN 0.477 nan 8.240 nan 0.000 0.457 186 L N 1.521 122.689 121.223 -0.091 0.000 2.301 186 L HA 0.666 5.006 4.340 0.000 0.000 0.249 186 L C 0.559 177.426 176.870 -0.004 0.000 1.069 186 L CA -1.401 53.427 54.840 -0.020 0.000 0.865 186 L CB 2.069 44.161 42.059 0.055 0.000 1.467 186 L HN 0.648 nan 8.230 nan 0.000 0.419 187 T N -3.414 111.164 114.554 0.040 0.000 2.922 187 T HA 0.204 4.554 4.350 0.000 0.000 0.285 187 T C 0.702 175.455 174.700 0.088 0.000 1.005 187 T CA -0.677 61.448 62.100 0.041 0.000 1.061 187 T CB 1.889 70.783 68.868 0.044 0.000 1.007 187 T HN 0.700 nan 8.240 nan 0.000 0.502 188 K N 0.652 121.096 120.400 0.073 0.000 2.074 188 K HA -0.212 4.108 4.320 0.000 0.000 0.209 188 K C 1.283 177.986 176.600 0.172 0.000 1.048 188 K CA 1.970 58.333 56.287 0.127 0.000 0.926 188 K CB -0.302 32.246 32.500 0.079 0.000 0.713 188 K HN 0.635 nan 8.250 nan 0.000 0.444 189 D N 0.604 121.071 120.400 0.111 0.000 2.092 189 D HA -0.199 4.441 4.640 0.000 0.000 0.193 189 D C 1.798 178.170 176.300 0.121 0.000 0.994 189 D CA 1.264 55.320 54.000 0.094 0.000 0.828 189 D CB -0.208 40.628 40.800 0.060 0.000 0.963 189 D HN 0.425 nan 8.370 nan 0.000 0.450 190 E N -0.818 119.469 120.200 0.145 0.000 2.110 190 E HA -0.226 4.124 4.350 0.000 0.000 0.193 190 E C 2.044 178.829 176.600 0.308 0.000 0.988 190 E CA 0.624 57.143 56.400 0.198 0.000 0.804 190 E CB -0.114 29.688 29.700 0.170 0.000 0.745 190 E HN 0.304 nan 8.360 nan 0.000 0.458 191 Y N 1.626 122.029 120.300 0.172 0.000 2.200 191 Y HA -0.146 4.404 4.550 0.000 0.000 0.290 191 Y C 1.848 177.893 175.900 0.241 0.000 1.137 191 Y CA 1.638 59.869 58.100 0.220 0.000 1.163 191 Y CB 0.084 38.589 38.460 0.075 0.000 0.988 191 Y HN 0.012 nan 8.280 nan 0.000 0.518 192 E N 0.130 120.361 120.200 0.052 0.000 2.418 192 E HA -0.139 4.211 4.350 0.000 0.000 0.197 192 E C 2.042 178.606 176.600 -0.060 0.000 1.026 192 E CA 0.525 56.896 56.400 -0.049 0.000 0.862 192 E CB -0.189 29.535 29.700 0.040 0.000 0.799 192 E HN 0.469 nan 8.360 nan 0.000 0.518 193 R N -0.247 120.235 120.500 -0.031 0.000 2.200 193 R HA -0.007 4.333 4.340 0.000 0.000 0.208 193 R C 0.207 176.265 176.300 -0.404 0.000 1.033 193 R CA 0.640 56.631 56.100 -0.183 0.000 1.000 193 R CB 0.242 30.437 30.300 -0.175 0.000 0.906 193 R HN 0.149 nan 8.270 nan 0.000 0.462 194 H N -2.430 116.595 119.070 -0.076 0.000 2.737 194 H HA 0.371 4.927 4.556 0.000 0.000 0.358 194 H C -0.001 175.247 175.328 -0.134 0.000 1.187 194 H CA -0.665 55.298 56.048 -0.141 0.000 1.221 194 H CB 1.714 31.320 29.762 -0.260 0.000 1.799 194 H HN -0.022 nan 8.280 nan 0.000 0.568 195 N N -0.764 117.908 118.700 -0.046 0.000 2.606 195 N HA 0.020 4.760 4.740 0.000 0.000 0.208 195 N C -0.121 175.340 175.510 -0.083 0.000 1.046 195 N CA 0.079 53.107 53.050 -0.036 0.000 0.891 195 N CB 0.643 39.107 38.487 -0.039 0.000 1.344 195 N HN 0.255 nan 8.380 nan 0.000 0.437 196 S N 0.046 115.608 115.700 -0.229 0.000 2.480 196 S HA 0.386 4.856 4.470 0.000 0.000 0.286 196 S C -1.538 172.731 174.600 -0.552 0.000 1.180 196 S CA -0.483 57.551 58.200 -0.277 0.000 1.075 196 S CB 0.165 63.257 63.200 -0.181 0.000 0.996 196 S HN 0.120 nan 8.310 nan 0.000 0.487 197 Y N 2.154 122.194 120.300 -0.434 0.000 2.361 197 Y HA 0.439 4.989 4.550 0.000 0.000 0.337 197 Y C 0.411 176.184 175.900 -0.212 0.000 0.965 197 Y CA -0.624 57.276 58.100 -0.334 0.000 1.091 197 Y CB 2.376 40.506 38.460 -0.549 0.000 1.182 197 Y HN 0.495 nan 8.280 nan 0.000 0.450 198 T N 2.333 116.928 114.554 0.069 0.000 2.886 198 T HA 0.309 4.659 4.350 0.000 0.000 0.292 198 T C -1.386 173.202 174.700 -0.186 0.000 1.012 198 T CA -0.570 61.510 62.100 -0.032 0.000 0.982 198 T CB 1.302 70.128 68.868 -0.070 0.000 1.018 198 T HN 0.721 nan 8.240 nan 0.000 0.451 199 c N 3.774 122.145 118.600 -0.382 0.000 2.271 199 c HA 0.604 5.174 4.570 0.000 0.000 0.323 199 c C -0.008 173.843 174.090 -0.399 0.000 1.245 199 c CA -0.438 55.453 56.329 -0.730 0.000 1.548 199 c CB -1.020 41.032 42.510 -0.763 0.000 2.214 199 c HN 0.982 nan 8.230 nan 0.000 0.477 200 E N 3.749 123.739 120.200 -0.350 0.000 2.176 200 E HA 0.691 5.041 4.350 0.000 0.000 0.267 200 E C -0.753 175.736 176.600 -0.186 0.000 0.893 200 E CA -0.240 56.037 56.400 -0.205 0.000 0.761 200 E CB 1.667 31.285 29.700 -0.136 0.000 1.133 200 E HN 0.889 nan 8.360 nan 0.000 0.409 201 A N 3.190 125.919 122.820 -0.150 0.000 2.365 201 A HA 0.619 4.939 4.320 0.000 0.000 0.318 201 A C -0.699 176.839 177.584 -0.077 0.000 1.091 201 A CA -0.583 51.374 52.037 -0.133 0.000 0.763 201 A CB 1.941 20.831 19.000 -0.182 0.000 1.248 201 A HN 0.524 nan 8.150 nan 0.000 0.442 202 T N 1.856 116.383 114.554 -0.046 0.000 2.786 202 T HA 0.579 4.929 4.350 0.000 0.000 0.283 202 T C -1.093 173.638 174.700 0.053 0.000 0.992 202 T CA 0.051 62.150 62.100 -0.003 0.000 0.954 202 T CB 0.512 69.378 68.868 -0.004 0.000 0.934 202 T HN 0.739 nan 8.240 nan 0.000 0.440 203 H N 1.368 120.398 119.070 -0.067 0.000 2.851 203 H HA 0.365 4.921 4.556 0.000 0.000 0.372 203 H C 0.971 176.287 175.328 -0.019 0.000 1.158 203 H CA -1.094 54.919 56.048 -0.058 0.000 1.159 203 H CB 1.526 31.236 29.762 -0.087 0.000 1.757 203 H HN 0.520 nan 8.280 nan 0.000 0.546 204 K N 1.051 121.203 120.400 -0.413 0.000 2.442 204 K HA -0.124 4.196 4.320 0.000 0.000 0.198 204 K C 1.168 177.671 176.600 -0.161 0.000 1.044 204 K CA 1.744 57.881 56.287 -0.250 0.000 0.948 204 K CB -0.012 32.334 32.500 -0.257 0.000 0.762 204 K HN 0.367 nan 8.250 nan 0.000 0.472 205 T N -0.166 114.299 114.554 -0.149 0.000 3.072 205 T HA -0.007 4.343 4.350 0.000 0.000 0.266 205 T C 0.027 174.769 174.700 0.070 0.000 1.127 205 T CA 0.606 62.744 62.100 0.063 0.000 1.107 205 T CB -0.067 68.991 68.868 0.316 0.000 0.910 205 T HN 0.344 nan 8.240 nan 0.000 0.513 206 S N -0.654 115.074 115.700 0.047 0.000 2.540 206 S HA 0.434 4.904 4.470 0.000 0.000 0.275 206 S C 0.853 175.461 174.600 0.013 0.000 1.123 206 S CA -0.333 57.888 58.200 0.035 0.000 0.907 206 S CB 1.764 64.990 63.200 0.044 0.000 1.081 206 S HN 0.297 nan 8.310 nan 0.000 0.476 207 T N 0.010 114.569 114.554 0.009 0.000 3.107 207 T HA 0.318 4.668 4.350 0.000 0.000 0.249 207 T C 0.515 175.215 174.700 -0.000 0.000 1.096 207 T CA -0.080 62.021 62.100 0.001 0.000 1.012 207 T CB 0.006 68.874 68.868 0.001 0.000 0.977 207 T HN 0.352 nan 8.240 nan 0.000 0.527 208 S N 1.773 117.474 115.700 0.002 0.000 2.538 208 S HA 0.610 5.080 4.470 0.000 0.000 0.288 208 S C -3.025 171.572 174.600 -0.005 0.000 1.108 208 S CA -1.533 56.665 58.200 -0.003 0.000 0.971 208 S CB 1.347 64.546 63.200 -0.002 0.000 1.041 208 S HN 0.012 nan 8.310 nan 0.000 0.483 209 P HA 0.235 nan 4.420 nan 0.000 0.267 209 P C -0.833 176.447 177.300 -0.033 0.000 1.205 209 P CA -0.011 63.074 63.100 -0.026 0.000 0.765 209 P CB 0.133 31.813 31.700 -0.033 0.000 0.828 210 I N 3.505 124.049 120.570 -0.043 0.000 2.396 210 I HA 0.139 4.309 4.170 0.000 0.000 0.289 210 I C 0.078 176.152 176.117 -0.072 0.000 1.056 210 I CA -0.265 61.006 61.300 -0.048 0.000 1.365 210 I CB 0.633 38.600 38.000 -0.053 0.000 1.407 210 I HN 0.017 nan 8.210 nan 0.000 0.509 211 V N 6.636 126.513 119.914 -0.062 0.000 2.628 211 V HA 0.530 4.650 4.120 0.000 0.000 0.306 211 V C -0.266 175.789 176.094 -0.065 0.000 1.045 211 V CA -0.746 61.509 62.300 -0.076 0.000 0.905 211 V CB 2.128 33.914 31.823 -0.062 0.000 0.997 211 V HN 0.557 nan 8.190 nan 0.000 0.436 212 K N 2.086 122.437 120.400 -0.081 0.000 2.501 212 K HA 0.828 5.148 4.320 0.000 0.000 0.252 212 K C -0.831 175.752 176.600 -0.030 0.000 0.934 212 K CA -0.229 56.028 56.287 -0.051 0.000 0.797 212 K CB 2.300 34.763 32.500 -0.062 0.000 1.270 212 K HN 1.031 nan 8.250 nan 0.000 0.431 213 S N 1.095 116.814 115.700 0.031 0.000 2.643 213 S HA 0.851 5.321 4.470 0.000 0.000 0.270 213 S C -1.401 173.307 174.600 0.180 0.000 1.166 213 S CA -1.006 57.231 58.200 0.062 0.000 0.815 213 S CB 0.925 64.109 63.200 -0.026 0.000 1.139 213 S HN 0.582 nan 8.310 nan 0.000 0.472 214 F N -0.895 119.112 119.950 0.095 0.000 2.686 214 F HA 0.828 5.355 4.527 0.000 0.000 0.311 214 F C -1.794 174.095 175.800 0.148 0.000 1.128 214 F CA -1.049 57.006 58.000 0.091 0.000 0.946 214 F CB 0.859 39.904 39.000 0.074 0.000 1.336 214 F HN 0.559 nan 8.300 nan 0.000 0.457 215 N N 1.344 120.201 118.700 0.261 0.000 2.392 215 N HA 0.391 5.131 4.740 0.000 0.000 0.283 215 N C 0.525 176.239 175.510 0.339 0.000 1.003 215 N CA -0.938 52.210 53.050 0.163 0.000 0.892 215 N CB 2.179 40.721 38.487 0.093 0.000 1.193 215 N HN 0.779 nan 8.380 nan 0.000 0.487 216 R N 2.634 123.322 120.500 0.313 0.000 2.133 216 R HA -0.223 4.117 4.340 0.000 0.000 0.247 216 R C 0.786 177.194 176.300 0.180 0.000 1.151 216 R CA 1.807 58.088 56.100 0.302 0.000 0.971 216 R CB -0.153 30.202 30.300 0.092 0.000 0.866 216 R HN 0.658 nan 8.270 nan 0.000 0.447 217 N N -0.026 118.745 118.700 0.119 0.000 2.021 217 N HA -0.194 4.546 4.740 0.000 0.000 0.198 217 N C 0.162 175.721 175.510 0.083 0.000 1.041 217 N CA 1.296 54.393 53.050 0.078 0.000 0.862 217 N CB -0.189 38.330 38.487 0.053 0.000 1.048 217 N HN 0.270 nan 8.380 nan 0.000 0.427 218 E N 0.253 120.512 120.200 0.098 0.000 2.478 218 E HA -0.002 4.348 4.350 0.000 0.000 0.262 218 E C -0.161 176.481 176.600 0.071 0.000 1.243 218 E CA -0.045 56.403 56.400 0.079 0.000 1.039 218 E CB 0.485 30.237 29.700 0.086 0.000 0.983 218 E HN 0.233 nan 8.360 nan 0.000 0.479 219 C N 0.000 119.327 119.300 0.046 0.000 2.653 219 C HA 0.000 4.460 4.460 0.000 0.000 0.325 219 C CA 0.000 59.037 59.018 0.032 0.000 1.963 219 C CB 0.000 27.755 27.740 0.024 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568