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 3loh_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LVVSVGEKVT MScKSSQSLL YSSNQKNFLA WYQQKPGQSP DATA SEQUENCE KLLIYWASTR ESGVPDRFTG SGSGTDFTLT ISSVKAEDLA VYYcQQYFRY DATA SEQUENCE RTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRGEC 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 0.000 176.284 176.300 -0.026 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 1 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 2 I N 0.898 121.452 120.570 -0.028 0.000 2.677 2 I HA 0.476 4.646 4.170 -0.000 0.000 0.305 2 I C 0.217 176.318 176.117 -0.028 0.000 0.988 2 I CA -0.779 60.497 61.300 -0.040 0.000 1.260 2 I CB 1.928 39.893 38.000 -0.058 0.000 1.410 2 I HN 0.018 nan 8.210 nan 0.000 0.523 3 V N 5.678 125.580 119.914 -0.020 0.000 2.498 3 V HA 0.299 4.419 4.120 -0.000 0.000 0.283 3 V C -0.350 175.743 176.094 -0.001 0.000 1.015 3 V CA -0.622 61.672 62.300 -0.009 0.000 0.867 3 V CB 1.381 33.204 31.823 -0.000 0.000 1.025 3 V HN 0.528 nan 8.190 nan 0.000 0.441 4 M N 3.595 123.190 119.600 -0.009 0.000 2.188 4 M HA 0.574 5.054 4.480 -0.000 0.000 0.357 4 M C -0.026 176.287 176.300 0.021 0.000 1.204 4 M CA -0.017 55.277 55.300 -0.010 0.000 1.095 4 M CB 1.073 33.645 32.600 -0.047 0.000 1.604 4 M HN 0.565 nan 8.290 nan 0.000 0.464 5 S N 3.581 119.304 115.700 0.037 0.000 2.733 5 S HA 0.568 5.038 4.470 -0.000 0.000 0.294 5 S C -0.724 173.926 174.600 0.084 0.000 1.149 5 S CA -1.062 57.173 58.200 0.059 0.000 1.034 5 S CB 1.601 64.835 63.200 0.056 0.000 1.015 5 S HN 0.616 nan 8.310 nan 0.000 0.486 6 Q N 1.726 121.586 119.800 0.100 0.000 2.309 6 Q HA 0.773 5.113 4.340 -0.000 0.000 0.264 6 Q C -0.620 175.456 176.000 0.127 0.000 1.008 6 Q CA -0.797 55.087 55.803 0.135 0.000 0.853 6 Q CB 2.081 30.920 28.738 0.169 0.000 1.314 6 Q HN 0.810 nan 8.270 nan 0.000 0.448 7 S N 0.715 116.498 115.700 0.139 0.000 2.569 7 S HA 0.764 5.234 4.470 -0.000 0.000 0.280 7 S C -2.901 171.780 174.600 0.134 0.000 1.111 7 S CA -1.686 56.584 58.200 0.117 0.000 0.887 7 S CB 1.902 65.159 63.200 0.095 0.000 1.095 7 S HN 0.262 nan 8.310 nan 0.000 0.476 8 P HA 0.330 nan 4.420 nan 0.000 0.279 8 P C 0.894 178.249 177.300 0.092 0.000 1.252 8 P CA -0.683 62.471 63.100 0.089 0.000 0.811 8 P CB 0.637 32.382 31.700 0.075 0.000 1.035 9 S N 0.055 115.799 115.700 0.074 0.000 2.423 9 S HA -0.093 4.377 4.470 -0.000 0.000 0.238 9 S C 0.715 175.350 174.600 0.057 0.000 1.028 9 S CA 1.181 59.420 58.200 0.065 0.000 1.000 9 S CB -1.047 62.181 63.200 0.047 0.000 0.797 9 S HN 0.825 nan 8.310 nan 0.000 0.487 10 S N -0.381 115.354 115.700 0.060 0.000 2.683 10 S HA 0.569 5.039 4.470 -0.000 0.000 0.278 10 S C -1.825 172.810 174.600 0.059 0.000 1.059 10 S CA -0.986 57.246 58.200 0.053 0.000 0.847 10 S CB 0.464 63.684 63.200 0.032 0.000 1.078 10 S HN 0.932 nan 8.310 nan 0.000 0.456 11 L N -0.810 120.452 121.223 0.065 0.000 2.775 11 L HA 0.970 5.310 4.340 -0.000 0.000 0.263 11 L C -0.604 176.310 176.870 0.074 0.000 1.017 11 L CA -0.822 54.059 54.840 0.067 0.000 0.891 11 L CB 0.840 42.941 42.059 0.070 0.000 1.482 11 L HN 1.500 nan 8.230 nan 0.000 0.410 12 V N -0.460 119.498 119.914 0.074 0.000 2.555 12 V HA 1.002 5.122 4.120 -0.000 0.000 0.302 12 V C -0.875 175.263 176.094 0.072 0.000 1.038 12 V CA -0.581 61.771 62.300 0.086 0.000 0.887 12 V CB 1.709 33.595 31.823 0.105 0.000 0.991 12 V HN 1.536 nan 8.190 nan 0.000 0.434 13 V N 4.084 124.038 119.914 0.066 0.000 2.950 13 V HA 0.656 4.776 4.120 -0.000 0.000 0.295 13 V C -0.236 175.872 176.094 0.024 0.000 1.297 13 V CA 0.198 62.524 62.300 0.044 0.000 0.962 13 V CB 2.502 34.348 31.823 0.039 0.000 1.081 13 V HN 1.317 nan 8.190 nan 0.000 0.432 14 S N 4.578 120.283 115.700 0.009 0.000 2.584 14 S HA 0.582 5.052 4.470 -0.000 0.000 0.273 14 S C -0.012 174.574 174.600 -0.023 0.000 1.311 14 S CA -0.567 57.622 58.200 -0.017 0.000 1.034 14 S CB 1.492 64.679 63.200 -0.023 0.000 0.939 14 S HN 1.037 nan 8.310 nan 0.000 0.513 15 V N 3.027 122.918 119.914 -0.038 0.000 2.625 15 V HA 0.289 4.409 4.120 -0.000 0.000 0.305 15 V C 1.567 177.639 176.094 -0.038 0.000 1.055 15 V CA 1.794 64.071 62.300 -0.039 0.000 1.209 15 V CB -0.685 31.109 31.823 -0.048 0.000 0.877 15 V HN 1.336 nan 8.190 nan 0.000 0.489 16 G N 3.501 112.276 108.800 -0.041 0.000 2.784 16 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.204 16 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.204 16 G C 0.210 175.087 174.900 -0.039 0.000 1.300 16 G CA 0.085 45.159 45.100 -0.043 0.000 0.863 16 G HN 0.652 nan 8.290 nan 0.000 0.541 17 E N 1.542 121.726 120.200 -0.027 0.000 2.492 17 E HA 0.322 4.671 4.350 -0.000 0.000 0.266 17 E C 0.541 177.125 176.600 -0.026 0.000 1.187 17 E CA 1.128 57.516 56.400 -0.020 0.000 1.036 17 E CB 0.160 29.856 29.700 -0.007 0.000 0.994 17 E HN 0.702 nan 8.360 nan 0.000 0.468 18 K N -1.038 119.349 120.400 -0.022 0.000 2.259 18 K HA 0.570 4.890 4.320 -0.000 0.000 0.252 18 K C -1.305 175.285 176.600 -0.016 0.000 0.936 18 K CA -0.795 55.474 56.287 -0.029 0.000 0.810 18 K CB 1.682 34.160 32.500 -0.036 0.000 1.143 18 K HN 0.141 nan 8.250 nan 0.000 0.427 19 V N 1.877 121.778 119.914 -0.022 0.000 2.735 19 V HA 0.520 4.640 4.120 -0.000 0.000 0.310 19 V C -0.813 175.264 176.094 -0.028 0.000 1.061 19 V CA -0.671 61.624 62.300 -0.008 0.000 0.913 19 V CB 2.181 34.008 31.823 0.007 0.000 1.005 19 V HN 0.990 nan 8.190 nan 0.000 0.428 20 T N 5.937 120.485 114.554 -0.010 0.000 2.928 20 T HA 0.618 4.968 4.350 -0.000 0.000 0.296 20 T C -0.488 174.225 174.700 0.021 0.000 1.000 20 T CA -0.518 61.572 62.100 -0.017 0.000 0.989 20 T CB 1.260 70.130 68.868 0.004 0.000 1.005 20 T HN 0.694 nan 8.240 nan 0.000 0.442 21 M N 1.154 120.763 119.600 0.015 0.000 2.724 21 M HA 0.850 5.330 4.480 -0.000 0.000 0.310 21 M C -0.193 176.244 176.300 0.228 0.000 1.217 21 M CA -0.981 54.394 55.300 0.125 0.000 0.894 21 M CB 1.975 34.679 32.600 0.173 0.000 1.719 21 M HN 0.538 nan 8.290 nan 0.000 0.479 22 S N -0.056 115.815 115.700 0.285 0.000 2.607 22 S HA 0.656 5.126 4.470 -0.000 0.000 0.303 22 S C -0.798 174.022 174.600 0.366 0.000 1.086 22 S CA -0.596 57.797 58.200 0.321 0.000 0.995 22 S CB 2.036 65.362 63.200 0.210 0.000 1.084 22 S HN 0.974 nan 8.310 nan 0.000 0.507 23 c N 3.359 122.166 118.600 0.344 0.000 3.246 23 c HA 0.440 5.010 4.570 -0.000 0.000 0.204 23 c C -0.205 174.002 174.090 0.195 0.000 1.879 23 c CA -0.666 55.768 56.329 0.174 0.000 1.318 23 c CB -1.566 40.882 42.510 -0.104 0.000 2.288 23 c HN 0.939 nan 8.230 nan 0.000 0.530 24 K N 1.875 122.392 120.400 0.196 0.000 2.472 24 K HA 0.162 4.482 4.320 -0.000 0.000 0.280 24 K C 0.241 176.923 176.600 0.136 0.000 1.028 24 K CA 0.655 57.054 56.287 0.187 0.000 1.045 24 K CB 0.695 33.276 32.500 0.134 0.000 0.902 24 K HN 0.538 nan 8.250 nan 0.000 0.478 25 S N 1.203 117.005 115.700 0.170 0.000 2.473 25 S HA 0.109 4.579 4.470 -0.000 0.000 0.307 25 S C 1.065 175.717 174.600 0.087 0.000 1.094 25 S CA -0.751 57.515 58.200 0.110 0.000 1.070 25 S CB 1.307 64.589 63.200 0.138 0.000 1.019 25 S HN 0.605 nan 8.310 nan 0.000 0.480 26 S N 3.671 119.397 115.700 0.043 0.000 2.507 26 S HA 0.079 4.549 4.470 -0.000 0.000 0.235 26 S C 0.523 175.132 174.600 0.015 0.000 0.988 26 S CA 0.432 58.648 58.200 0.026 0.000 0.944 26 S CB -0.292 62.913 63.200 0.008 0.000 0.762 26 S HN 0.782 nan 8.310 nan 0.000 0.526 27 Q N 0.503 120.312 119.800 0.015 0.000 2.416 27 Q HA 0.468 4.808 4.340 -0.000 0.000 0.281 27 Q C -1.225 174.803 176.000 0.047 0.000 1.067 27 Q CA -0.594 55.205 55.803 -0.008 0.000 0.809 27 Q CB 2.273 30.956 28.738 -0.091 0.000 1.418 27 Q HN 0.297 nan 8.270 nan 0.000 0.411 28 S N 1.522 117.257 115.700 0.058 0.000 2.531 28 S HA 0.240 4.710 4.470 -0.000 0.000 0.279 28 S C 0.249 174.999 174.600 0.251 0.000 1.305 28 S CA -0.405 57.888 58.200 0.155 0.000 1.058 28 S CB 0.117 63.400 63.200 0.138 0.000 0.899 28 S HN 0.549 nan 8.310 nan 0.000 0.493 29 L N 4.427 125.895 121.223 0.407 0.000 2.912 29 L HA 0.392 4.732 4.340 -0.000 0.000 0.240 29 L C -0.327 176.888 176.870 0.575 0.000 1.262 29 L CA -0.498 54.734 54.840 0.653 0.000 1.058 29 L CB -0.166 42.170 42.059 0.462 0.000 1.383 29 L HN 0.430 nan 8.230 nan 0.000 0.512 30 L N 0.942 122.464 121.223 0.497 0.000 2.255 30 L HA 0.355 4.695 4.340 -0.000 0.000 0.289 30 L C -0.506 176.598 176.870 0.390 0.000 1.046 30 L CA -0.492 54.551 54.840 0.338 0.000 0.816 30 L CB 0.299 42.492 42.059 0.222 0.000 1.197 30 L HN -0.023 nan 8.230 nan 0.000 0.427 31 Y N 3.052 123.398 120.300 0.076 0.000 2.402 31 Y HA 0.110 4.659 4.550 -0.000 0.000 0.333 31 Y C 1.663 177.572 175.900 0.015 0.000 1.076 31 Y CA -0.143 57.963 58.100 0.010 0.000 1.299 31 Y CB 1.107 39.549 38.460 -0.030 0.000 1.197 31 Y HN 0.837 nan 8.280 nan 0.000 0.517 32 S N 1.403 117.151 115.700 0.079 0.000 2.356 32 S HA -0.168 4.302 4.470 -0.000 0.000 0.223 32 S C 1.679 176.138 174.600 -0.234 0.000 1.032 32 S CA 1.457 59.617 58.200 -0.067 0.000 1.005 32 S CB -0.476 62.710 63.200 -0.024 0.000 0.867 32 S HN 0.616 nan 8.310 nan 0.000 0.449 33 S N 3.055 118.446 115.700 -0.514 0.000 2.653 33 S HA 0.050 4.520 4.470 -0.000 0.000 0.233 33 S C 0.942 175.315 174.600 -0.379 0.000 0.970 33 S CA 0.816 58.730 58.200 -0.475 0.000 0.947 33 S CB -0.582 62.226 63.200 -0.654 0.000 0.771 33 S HN 0.838 nan 8.310 nan 0.000 0.538 34 N N -0.563 117.943 118.700 -0.323 0.000 2.174 34 N HA -0.093 4.647 4.740 -0.000 0.000 0.225 34 N C -0.361 174.991 175.510 -0.264 0.000 1.409 34 N CA -0.101 52.777 53.050 -0.287 0.000 0.934 34 N CB -0.859 37.419 38.487 -0.349 0.000 1.228 34 N HN -0.125 nan 8.380 nan 0.000 0.552 35 Q N 0.155 119.851 119.800 -0.172 0.000 2.331 35 Q HA -0.235 4.105 4.340 -0.000 0.000 0.269 35 Q C -0.843 175.073 176.000 -0.140 0.000 1.089 35 Q CA 1.323 57.058 55.803 -0.114 0.000 0.964 35 Q CB -1.396 27.284 28.738 -0.096 0.000 1.398 35 Q HN 0.672 nan 8.270 nan 0.000 0.545 36 K N 0.676 120.939 120.400 -0.229 0.000 2.221 36 K HA 0.351 4.671 4.320 -0.000 0.000 0.258 36 K C 0.060 176.628 176.600 -0.054 0.000 0.944 36 K CA -0.793 55.335 56.287 -0.266 0.000 0.823 36 K CB 1.108 33.149 32.500 -0.766 0.000 1.113 36 K HN -0.026 nan 8.250 nan 0.000 0.431 37 N N 1.510 120.290 118.700 0.135 0.000 2.529 37 N HA 0.137 4.877 4.740 -0.000 0.000 0.278 37 N C -0.167 175.488 175.510 0.241 0.000 1.146 37 N CA 0.044 53.255 53.050 0.267 0.000 0.980 37 N CB 0.481 39.222 38.487 0.423 0.000 1.124 37 N HN 0.430 nan 8.380 nan 0.000 0.458 38 F N 1.161 121.127 119.950 0.026 0.000 2.701 38 F HA 0.230 4.757 4.527 0.000 0.000 0.295 38 F C 0.519 175.972 175.800 -0.579 0.000 1.165 38 F CA -0.237 57.447 58.000 -0.527 0.000 1.399 38 F CB 0.071 38.621 39.000 -0.749 0.000 0.996 38 F HN 0.283 nan 8.300 nan 0.000 0.513 39 L N 0.823 122.022 121.223 -0.040 0.000 2.280 39 L HA 0.756 5.096 4.340 -0.000 0.000 0.287 39 L C -0.046 176.847 176.870 0.038 0.000 1.023 39 L CA -0.225 54.526 54.840 -0.148 0.000 0.819 39 L CB 0.591 42.235 42.059 -0.693 0.000 1.212 39 L HN 0.024 nan 8.230 nan 0.000 0.420 40 A N 4.263 127.167 122.820 0.140 0.000 2.256 40 A HA 0.728 5.048 4.320 -0.000 0.000 0.318 40 A C -1.677 175.854 177.584 -0.088 0.000 1.103 40 A CA -0.488 51.612 52.037 0.105 0.000 0.860 40 A CB 0.547 19.591 19.000 0.074 0.000 1.182 40 A HN 0.795 nan 8.150 nan 0.000 0.501 41 W N -0.599 120.682 121.300 -0.033 0.000 2.656 41 W HA 0.616 5.276 4.660 0.000 0.000 0.327 41 W C -1.330 175.112 176.519 -0.127 0.000 1.041 41 W CA 0.114 57.476 57.345 0.028 0.000 1.229 41 W CB 1.460 30.911 29.460 -0.016 0.000 1.397 41 W HN 0.581 nan 8.180 nan 0.000 0.479 42 Y N 1.668 122.207 120.300 0.398 0.000 2.429 42 Y HA 0.350 4.900 4.550 -0.000 0.000 0.342 42 Y C 0.105 176.191 175.900 0.311 0.000 1.004 42 Y CA -1.155 57.127 58.100 0.303 0.000 1.075 42 Y CB 2.093 40.742 38.460 0.314 0.000 1.214 42 Y HN 0.234 nan 8.280 nan 0.000 0.455 43 Q N 3.756 123.748 119.800 0.320 0.000 2.348 43 Q HA 0.280 4.620 4.340 -0.000 0.000 0.265 43 Q C -1.484 174.553 176.000 0.063 0.000 0.998 43 Q CA -0.671 55.238 55.803 0.177 0.000 0.831 43 Q CB 1.556 30.423 28.738 0.214 0.000 1.251 43 Q HN 0.759 nan 8.270 nan 0.000 0.456 44 Q N 3.934 123.699 119.800 -0.058 0.000 2.333 44 Q HA 0.332 4.672 4.340 -0.000 0.000 0.268 44 Q C -1.261 174.668 176.000 -0.118 0.000 1.007 44 Q CA -0.471 55.318 55.803 -0.024 0.000 0.810 44 Q CB 1.461 30.254 28.738 0.092 0.000 1.264 44 Q HN 0.454 nan 8.270 nan 0.000 0.452 45 K N 4.698 125.059 120.400 -0.066 0.000 2.211 45 K HA 0.368 4.688 4.320 -0.000 0.000 0.275 45 K C -2.468 174.108 176.600 -0.040 0.000 1.024 45 K CA -1.913 54.334 56.287 -0.067 0.000 0.887 45 K CB 1.244 33.725 32.500 -0.031 0.000 1.084 45 K HN 0.433 nan 8.250 nan 0.000 0.463 46 P HA -0.235 nan 4.420 nan 0.000 0.262 46 P C 0.665 177.959 177.300 -0.011 0.000 1.126 46 P CA 1.535 64.624 63.100 -0.018 0.000 0.755 46 P CB 0.153 31.848 31.700 -0.007 0.000 0.716 47 G N 1.080 109.876 108.800 -0.007 0.000 2.212 47 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.266 47 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.266 47 G C 0.322 175.217 174.900 -0.008 0.000 0.978 47 G CA 0.510 45.606 45.100 -0.006 0.000 0.632 47 G HN 0.650 nan 8.290 nan 0.000 0.537 48 Q N 0.705 120.501 119.800 -0.008 0.000 2.180 48 Q HA 0.738 5.078 4.340 -0.000 0.000 0.241 48 Q C 0.591 176.589 176.000 -0.004 0.000 0.970 48 Q CA 0.130 55.930 55.803 -0.004 0.000 0.919 48 Q CB 1.082 29.819 28.738 -0.001 0.000 1.222 48 Q HN 0.358 nan 8.270 nan 0.000 0.482 49 S N 1.714 117.414 115.700 -0.000 0.000 2.652 49 S HA 0.553 5.023 4.470 -0.000 0.000 0.270 49 S C -2.371 172.243 174.600 0.023 0.000 1.243 49 S CA -1.178 57.020 58.200 -0.003 0.000 0.999 49 S CB 0.582 63.779 63.200 -0.005 0.000 0.973 49 S HN 0.501 nan 8.310 nan 0.000 0.544 50 P HA 0.259 nan 4.420 nan 0.000 0.271 50 P C -0.668 176.744 177.300 0.185 0.000 1.216 50 P CA -0.217 62.947 63.100 0.106 0.000 0.771 50 P CB 0.416 32.129 31.700 0.022 0.000 0.864 51 K N 2.868 123.390 120.400 0.203 0.000 2.203 51 K HA 0.445 4.765 4.320 -0.000 0.000 0.251 51 K C -1.042 175.630 176.600 0.119 0.000 0.944 51 K CA -1.026 55.351 56.287 0.150 0.000 0.829 51 K CB 1.016 33.555 32.500 0.064 0.000 1.125 51 K HN 0.248 nan 8.250 nan 0.000 0.430 52 L N 6.052 127.248 121.223 -0.044 0.000 2.281 52 L HA 0.178 4.518 4.340 -0.000 0.000 0.285 52 L C 0.393 177.117 176.870 -0.245 0.000 1.074 52 L CA 0.217 54.831 54.840 -0.376 0.000 0.817 52 L CB 0.502 42.263 42.059 -0.497 0.000 1.168 52 L HN 0.795 nan 8.230 nan 0.000 0.434 53 L N 5.049 126.139 121.223 -0.222 0.000 2.121 53 L HA 0.229 4.569 4.340 -0.000 0.000 0.200 53 L C 0.332 177.164 176.870 -0.064 0.000 1.077 53 L CA 0.768 55.513 54.840 -0.158 0.000 0.766 53 L CB -0.066 41.841 42.059 -0.254 0.000 0.931 53 L HN 0.490 nan 8.230 nan 0.000 0.452 54 I N -0.866 119.706 120.570 0.004 0.000 2.610 54 I HA 0.212 4.382 4.170 -0.000 0.000 0.289 54 I C -0.853 175.446 176.117 0.304 0.000 1.163 54 I CA -0.704 60.717 61.300 0.203 0.000 1.044 54 I CB 2.201 40.343 38.000 0.237 0.000 1.251 54 I HN 0.038 nan 8.210 nan 0.000 0.424 55 Y N 1.331 121.655 120.300 0.040 0.000 2.772 55 Y HA 0.514 5.064 4.550 -0.000 0.000 0.324 55 Y C -0.213 175.795 175.900 0.180 0.000 1.169 55 Y CA -1.627 56.485 58.100 0.020 0.000 1.198 55 Y CB 0.376 38.721 38.460 -0.190 0.000 1.402 55 Y HN 0.586 nan 8.280 nan 0.000 0.577 56 W N 1.011 122.364 121.300 0.088 0.000 7.399 56 W HA -0.285 4.375 4.660 -0.000 0.000 0.401 56 W C 1.093 177.631 176.519 0.032 0.000 1.464 56 W CA 1.347 58.637 57.345 -0.091 0.000 1.189 56 W CB -1.450 27.832 29.460 -0.295 0.000 2.615 56 W HN 1.037 nan 8.180 nan 0.000 1.700 57 A N -3.707 119.320 122.820 0.346 0.000 2.640 57 A HA -0.403 3.917 4.320 -0.000 0.000 0.233 57 A C 1.588 179.404 177.584 0.386 0.000 0.621 57 A CA 2.157 54.446 52.037 0.420 0.000 1.214 57 A CB -1.909 17.377 19.000 0.478 0.000 1.351 57 A HN 0.616 nan 8.150 nan 0.000 0.694 58 S N -2.172 113.688 115.700 0.267 0.000 2.769 58 S HA 0.231 4.701 4.470 -0.000 0.000 0.258 58 S C 0.632 175.325 174.600 0.154 0.000 1.080 58 S CA 0.688 59.000 58.200 0.187 0.000 0.943 58 S CB 0.577 63.852 63.200 0.126 0.000 0.893 58 S HN 0.763 nan 8.310 nan 0.000 0.490 59 T N 3.902 118.537 114.554 0.135 0.000 2.784 59 T HA 0.145 4.495 4.350 -0.000 0.000 0.291 59 T C 0.037 174.881 174.700 0.240 0.000 0.942 59 T CA 0.374 62.528 62.100 0.089 0.000 1.161 59 T CB 0.087 68.902 68.868 -0.088 0.000 0.885 59 T HN 0.210 nan 8.240 nan 0.000 0.534 60 R N 2.566 123.214 120.500 0.246 0.000 2.500 60 R HA 0.327 4.667 4.340 -0.000 0.000 0.277 60 R C 0.112 176.591 176.300 0.297 0.000 1.026 60 R CA -0.711 55.541 56.100 0.254 0.000 1.058 60 R CB 0.762 31.154 30.300 0.153 0.000 1.078 60 R HN 0.511 nan 8.270 nan 0.000 0.509 61 E N 1.049 121.331 120.200 0.136 0.000 2.349 61 E HA 0.057 4.407 4.350 -0.000 0.000 0.265 61 E C -0.932 175.678 176.600 0.016 0.000 1.064 61 E CA -0.275 56.111 56.400 -0.023 0.000 0.886 61 E CB 1.051 30.634 29.700 -0.194 0.000 1.036 61 E HN 0.560 nan 8.360 nan 0.000 0.413 62 S N 2.832 118.527 115.700 -0.008 0.000 2.509 62 S HA 0.382 4.852 4.470 -0.000 0.000 0.287 62 S C 0.680 175.285 174.600 0.009 0.000 1.248 62 S CA 0.108 58.318 58.200 0.016 0.000 1.089 62 S CB -0.323 62.883 63.200 0.010 0.000 0.900 62 S HN 1.301 nan 8.310 nan 0.000 0.496 63 G N 1.792 110.609 108.800 0.028 0.000 2.467 63 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.242 63 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.242 63 G C -0.461 174.468 174.900 0.048 0.000 1.127 63 G CA -0.340 44.778 45.100 0.030 0.000 0.924 63 G HN 1.528 nan 8.290 nan 0.000 0.499 64 V N -0.039 119.916 119.914 0.068 0.000 2.752 64 V HA 0.486 4.606 4.120 -0.000 0.000 0.302 64 V C -2.122 174.049 176.094 0.128 0.000 1.133 64 V CA -1.603 60.767 62.300 0.117 0.000 0.919 64 V CB 2.364 34.253 31.823 0.109 0.000 1.026 64 V HN 0.240 nan 8.190 nan 0.000 0.429 65 P HA 0.131 nan 4.420 nan 0.000 0.264 65 P C -0.003 177.300 177.300 0.005 0.000 1.183 65 P CA 0.100 63.222 63.100 0.036 0.000 0.763 65 P CB 0.494 32.162 31.700 -0.054 0.000 0.807 66 D N 2.872 123.244 120.400 -0.046 0.000 2.336 66 D HA -0.031 4.609 4.640 -0.000 0.000 0.229 66 D C 1.327 177.557 176.300 -0.115 0.000 1.061 66 D CA 0.311 54.287 54.000 -0.039 0.000 0.875 66 D CB -0.031 40.753 40.800 -0.028 0.000 0.904 66 D HN 0.463 nan 8.370 nan 0.000 0.525 67 R N 0.220 120.564 120.500 -0.260 0.000 2.120 67 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 67 R C 0.296 176.389 176.300 -0.346 0.000 1.123 67 R CA 0.518 56.398 56.100 -0.367 0.000 0.975 67 R CB -0.335 29.627 30.300 -0.564 0.000 0.866 67 R HN 0.049 nan 8.270 nan 0.000 0.446 68 F N 1.923 121.809 119.950 -0.106 0.000 2.424 68 F HA 0.234 4.761 4.527 0.000 0.000 0.356 68 F C 0.228 175.946 175.800 -0.137 0.000 1.110 68 F CA -0.418 57.485 58.000 -0.163 0.000 1.161 68 F CB 1.350 40.253 39.000 -0.161 0.000 1.115 68 F HN -0.146 nan 8.300 nan 0.000 0.507 69 T N 0.681 115.242 114.554 0.012 0.000 3.011 69 T HA 0.603 4.953 4.350 -0.000 0.000 0.303 69 T C -0.047 174.610 174.700 -0.072 0.000 0.997 69 T CA -1.036 61.056 62.100 -0.014 0.000 1.007 69 T CB 1.411 70.275 68.868 -0.006 0.000 1.017 69 T HN 0.788 nan 8.240 nan 0.000 0.443 70 G N 1.750 110.537 108.800 -0.022 0.000 2.395 70 G HA2 0.583 4.543 3.960 -0.000 0.000 0.283 70 G HA3 0.583 4.543 3.960 -0.000 0.000 0.283 70 G C -0.178 174.802 174.900 0.133 0.000 1.178 70 G CA -0.500 44.626 45.100 0.043 0.000 0.837 70 G HN 1.042 nan 8.290 nan 0.000 0.518 71 S N 0.041 115.853 115.700 0.187 0.000 2.720 71 S HA 0.957 5.427 4.470 -0.000 0.000 0.287 71 S C 0.017 174.739 174.600 0.203 0.000 1.168 71 S CA -0.161 58.130 58.200 0.152 0.000 0.832 71 S CB 1.690 64.936 63.200 0.078 0.000 1.166 71 S HN 2.481 nan 8.310 nan 0.000 0.493 72 G N -0.347 108.487 108.800 0.057 0.000 2.619 72 G HA2 0.387 4.347 3.960 -0.000 0.000 0.686 72 G HA3 0.387 4.347 3.960 -0.000 0.000 0.686 72 G C -0.564 174.150 174.900 -0.309 0.000 1.256 72 G CA -0.193 44.821 45.100 -0.144 0.000 0.826 72 G HN 1.873 nan 8.290 nan 0.000 0.619 73 S N -0.696 114.687 115.700 -0.528 0.000 2.547 73 S HA 0.850 5.320 4.470 -0.000 0.000 0.270 73 S C 1.104 175.480 174.600 -0.373 0.000 1.150 73 S CA 1.291 59.253 58.200 -0.398 0.000 0.850 73 S CB 1.077 64.204 63.200 -0.121 0.000 1.118 73 S HN 3.010 nan 8.310 nan 0.000 0.461 74 G N 2.479 111.213 108.800 -0.109 0.000 5.356 74 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.309 74 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.309 74 G C 0.764 175.762 174.900 0.164 0.000 1.451 74 G CA 1.340 46.470 45.100 0.051 0.000 0.978 74 G HN 2.092 nan 8.290 nan 0.000 0.771 75 T N -2.416 112.168 114.554 0.050 0.000 3.186 75 T HA 0.506 4.856 4.350 -0.000 0.000 0.292 75 T C -0.430 174.387 174.700 0.196 0.000 0.915 75 T CA 0.939 63.183 62.100 0.239 0.000 0.902 75 T CB 1.036 69.993 68.868 0.148 0.000 1.192 75 T HN 0.426 nan 8.240 nan 0.000 0.563 76 D N 0.722 121.039 120.400 -0.139 0.000 2.629 76 D HA 0.715 5.355 4.640 -0.000 0.000 0.250 76 D C -1.150 174.981 176.300 -0.282 0.000 1.126 76 D CA -0.274 53.715 54.000 -0.018 0.000 0.852 76 D CB 1.350 42.145 40.800 -0.008 0.000 1.335 76 D HN 0.147 nan 8.370 nan 0.000 0.518 77 F N -0.138 119.911 119.950 0.165 0.000 2.664 77 F HA 0.748 5.275 4.527 -0.000 0.000 0.329 77 F C 0.364 176.347 175.800 0.304 0.000 1.090 77 F CA -0.853 57.295 58.000 0.246 0.000 0.978 77 F CB 1.865 41.051 39.000 0.311 0.000 1.378 77 F HN 0.141 nan 8.300 nan 0.000 0.495 78 T N -0.389 114.491 114.554 0.543 0.000 3.012 78 T HA 0.610 4.960 4.350 -0.000 0.000 0.330 78 T C -1.884 172.868 174.700 0.087 0.000 1.321 78 T CA -0.677 61.638 62.100 0.358 0.000 1.067 78 T CB 1.523 70.484 68.868 0.155 0.000 1.235 78 T HN 0.619 nan 8.240 nan 0.000 0.479 79 L N 2.525 123.468 121.223 -0.467 0.000 2.343 79 L HA 0.865 5.205 4.340 -0.000 0.000 0.275 79 L C -0.333 176.279 176.870 -0.429 0.000 1.056 79 L CA 0.258 54.531 54.840 -0.945 0.000 0.804 79 L CB 1.613 42.496 42.059 -1.960 0.000 1.203 79 L HN 1.069 nan 8.230 nan 0.000 0.440 80 T N 4.878 119.248 114.554 -0.307 0.000 2.991 80 T HA 0.556 4.906 4.350 -0.000 0.000 0.303 80 T C -0.421 174.212 174.700 -0.110 0.000 1.015 80 T CA -0.323 61.682 62.100 -0.158 0.000 1.007 80 T CB 0.855 69.666 68.868 -0.095 0.000 1.034 80 T HN 0.445 nan 8.240 nan 0.000 0.446 81 I N 2.219 122.731 120.570 -0.097 0.000 2.328 81 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 81 I C 1.136 177.178 176.117 -0.125 0.000 1.012 81 I CA -0.773 60.452 61.300 -0.124 0.000 1.195 81 I CB 1.321 39.270 38.000 -0.085 0.000 1.350 81 I HN 0.582 nan 8.210 nan 0.000 0.464 82 S N 3.919 119.525 115.700 -0.156 0.000 2.436 82 S HA -0.161 4.309 4.470 -0.000 0.000 0.215 82 S C 0.988 175.522 174.600 -0.109 0.000 1.047 82 S CA 1.226 59.355 58.200 -0.119 0.000 1.086 82 S CB -0.118 63.005 63.200 -0.129 0.000 1.072 82 S HN 0.772 nan 8.310 nan 0.000 0.411 83 S N 2.119 117.738 115.700 -0.135 0.000 2.474 83 S HA 0.462 4.932 4.470 -0.000 0.000 0.321 83 S C -0.525 173.997 174.600 -0.130 0.000 1.080 83 S CA -0.974 57.161 58.200 -0.109 0.000 1.106 83 S CB 0.549 63.693 63.200 -0.094 0.000 0.984 83 S HN 0.216 nan 8.310 nan 0.000 0.464 84 V N 5.458 125.321 119.914 -0.085 0.000 2.521 84 V HA 0.299 4.419 4.120 -0.000 0.000 0.286 84 V C 0.633 176.694 176.094 -0.055 0.000 1.034 84 V CA -0.279 61.985 62.300 -0.059 0.000 1.045 84 V CB -0.158 31.662 31.823 -0.005 0.000 0.974 84 V HN 0.779 nan 8.190 nan 0.000 0.480 85 K N 2.958 123.326 120.400 -0.052 0.000 2.098 85 K HA 0.600 4.920 4.320 -0.000 0.000 0.261 85 K C 1.064 177.664 176.600 -0.002 0.000 0.987 85 K CA -0.153 56.115 56.287 -0.033 0.000 0.916 85 K CB 1.586 34.064 32.500 -0.037 0.000 1.039 85 K HN 0.754 nan 8.250 nan 0.000 0.455 86 A N 1.900 124.711 122.820 -0.015 0.000 2.239 86 A HA -0.089 4.231 4.320 -0.000 0.000 0.209 86 A C 1.080 178.664 177.584 -0.000 0.000 1.171 86 A CA 0.900 52.927 52.037 -0.017 0.000 0.768 86 A CB -0.238 18.735 19.000 -0.046 0.000 0.790 86 A HN 0.737 nan 8.150 nan 0.000 0.478 87 E N -0.424 119.788 120.200 0.021 0.000 2.465 87 E HA 0.027 4.377 4.350 -0.000 0.000 0.195 87 E C -0.540 176.117 176.600 0.094 0.000 1.028 87 E CA -0.009 56.414 56.400 0.039 0.000 0.899 87 E CB -0.309 29.409 29.700 0.030 0.000 1.032 87 E HN 0.322 nan 8.360 nan 0.000 0.468 88 D N 1.114 121.592 120.400 0.129 0.000 2.363 88 D HA 0.021 4.661 4.640 -0.000 0.000 0.226 88 D C 0.500 176.913 176.300 0.188 0.000 1.020 88 D CA 0.047 54.200 54.000 0.254 0.000 0.892 88 D CB -0.018 40.940 40.800 0.263 0.000 0.900 88 D HN 0.224 nan 8.370 nan 0.000 0.531 89 L N 0.555 121.825 121.223 0.078 0.000 2.500 89 L HA 0.347 4.687 4.340 -0.000 0.000 0.272 89 L C -0.006 176.828 176.870 -0.060 0.000 1.149 89 L CA 0.319 55.168 54.840 0.016 0.000 0.897 89 L CB 0.016 42.076 42.059 0.002 0.000 1.178 89 L HN 0.022 nan 8.230 nan 0.000 0.473 90 A N 3.659 126.373 122.820 -0.176 0.000 2.775 90 A HA 0.654 4.974 4.320 -0.000 0.000 0.305 90 A C -1.661 175.633 177.584 -0.484 0.000 1.082 90 A CA -0.261 51.583 52.037 -0.322 0.000 0.591 90 A CB 0.360 19.121 19.000 -0.398 0.000 1.472 90 A HN 0.430 nan 8.150 nan 0.000 0.636 91 V N 0.328 119.873 119.914 -0.615 0.000 2.604 91 V HA 0.531 4.651 4.120 -0.000 0.000 0.305 91 V C -1.640 173.904 176.094 -0.916 0.000 1.043 91 V CA -0.257 61.637 62.300 -0.677 0.000 0.888 91 V CB 1.504 32.987 31.823 -0.567 0.000 0.995 91 V HN 0.671 nan 8.190 nan 0.000 0.429 92 Y N 4.918 125.041 120.300 -0.294 0.000 2.434 92 Y HA 0.551 5.101 4.550 -0.000 0.000 0.341 92 Y C -0.361 175.502 175.900 -0.062 0.000 0.965 92 Y CA -0.496 57.549 58.100 -0.092 0.000 1.205 92 Y CB 0.721 39.232 38.460 0.085 0.000 1.121 92 Y HN 0.537 nan 8.280 nan 0.000 0.507 93 Y N 1.777 122.289 120.300 0.353 0.000 2.453 93 Y HA 0.582 5.132 4.550 0.000 0.000 0.326 93 Y C 0.368 176.442 175.900 0.291 0.000 1.186 93 Y CA -1.797 56.457 58.100 0.257 0.000 1.200 93 Y CB 1.134 39.673 38.460 0.131 0.000 1.247 93 Y HN 0.597 nan 8.280 nan 0.000 0.482 94 c N 0.798 119.536 118.600 0.230 0.000 2.547 94 c HA 0.771 5.341 4.570 -0.000 0.000 0.313 94 c C -0.825 173.255 174.090 -0.017 0.000 1.191 94 c CA -0.844 55.382 56.329 -0.171 0.000 1.474 94 c CB 0.858 42.805 42.510 -0.939 0.000 2.081 94 c HN 0.949 nan 8.230 nan 0.000 0.476 95 Q N 2.187 121.961 119.800 -0.043 0.000 2.306 95 Q HA 0.667 5.007 4.340 -0.000 0.000 0.265 95 Q C -0.820 175.105 176.000 -0.124 0.000 1.022 95 Q CA -0.214 55.455 55.803 -0.224 0.000 0.853 95 Q CB 1.819 30.314 28.738 -0.405 0.000 1.327 95 Q HN 0.876 nan 8.270 nan 0.000 0.449 96 Q N 1.727 121.450 119.800 -0.128 0.000 2.245 96 Q HA 0.277 4.617 4.340 -0.000 0.000 0.256 96 Q C -1.200 174.841 176.000 0.069 0.000 0.942 96 Q CA -0.368 55.414 55.803 -0.034 0.000 0.896 96 Q CB 0.777 29.472 28.738 -0.072 0.000 1.272 96 Q HN 0.764 nan 8.270 nan 0.000 0.442 97 Y N 0.514 120.776 120.300 -0.063 0.000 2.706 97 Y HA 0.378 4.928 4.550 0.000 0.000 0.255 97 Y C 0.478 176.200 175.900 -0.297 0.000 1.163 97 Y CA -1.227 56.798 58.100 -0.124 0.000 1.174 97 Y CB -0.101 38.310 38.460 -0.083 0.000 1.200 97 Y HN 0.637 nan 8.280 nan 0.000 0.544 98 F N 2.256 121.815 119.950 -0.652 0.000 1.993 98 F HA -0.108 4.419 4.527 0.000 0.000 0.297 98 F C 1.095 176.452 175.800 -0.738 0.000 1.177 98 F CA 0.957 58.352 58.000 -1.009 0.000 1.182 98 F CB 0.289 38.982 39.000 -0.512 0.000 0.958 98 F HN 0.120 nan 8.300 nan 0.000 0.496 99 R N 0.136 120.603 120.500 -0.055 0.000 2.451 99 R HA 0.274 4.614 4.340 -0.000 0.000 0.307 99 R C -1.979 174.221 176.300 -0.167 0.000 0.965 99 R CA -0.824 55.137 56.100 -0.232 0.000 0.865 99 R CB -0.277 29.826 30.300 -0.328 0.000 1.174 99 R HN 0.320 nan 8.270 nan 0.000 0.455 100 Y N 0.433 120.680 120.300 -0.088 0.000 2.511 100 Y HA -0.264 4.286 4.550 -0.000 0.000 0.022 100 Y C -0.163 175.679 175.900 -0.096 0.000 1.706 100 Y CA 0.368 58.419 58.100 -0.082 0.000 1.416 100 Y CB -0.394 38.017 38.460 -0.082 0.000 2.062 100 Y HN 0.574 nan 8.280 nan 0.000 0.255 101 R N 0.363 120.908 120.500 0.076 0.000 2.428 101 R HA 0.803 5.143 4.340 -0.000 0.000 0.294 101 R C -0.372 175.840 176.300 -0.147 0.000 1.000 101 R CA -0.609 55.443 56.100 -0.081 0.000 0.960 101 R CB 1.548 31.760 30.300 -0.145 0.000 1.076 101 R HN 0.540 nan 8.270 nan 0.000 0.475 102 T N 2.976 117.379 114.554 -0.253 0.000 3.578 102 T HA 0.336 4.686 4.350 -0.000 0.000 0.329 102 T C -1.020 173.543 174.700 -0.229 0.000 0.913 102 T CA -0.532 61.457 62.100 -0.185 0.000 1.029 102 T CB 0.041 68.856 68.868 -0.087 0.000 1.045 102 T HN 0.276 nan 8.240 nan 0.000 0.460 103 F N 1.530 121.419 119.950 -0.102 0.000 2.403 103 F HA 0.594 5.121 4.527 0.000 0.000 0.320 103 F C 1.590 177.344 175.800 -0.077 0.000 1.176 103 F CA 0.022 57.950 58.000 -0.120 0.000 1.206 103 F CB 0.770 39.642 39.000 -0.214 0.000 1.235 103 F HN 0.579 nan 8.300 nan 0.000 0.565 104 G N 0.059 109.003 108.800 0.240 0.000 2.547 104 G HA2 0.378 4.338 3.960 -0.000 0.000 0.291 104 G HA3 0.378 4.338 3.960 -0.000 0.000 0.291 104 G C 0.939 175.957 174.900 0.197 0.000 1.211 104 G CA -0.292 44.900 45.100 0.153 0.000 0.950 104 G HN 0.885 nan 8.290 nan 0.000 0.504 105 G N -1.044 107.853 108.800 0.161 0.000 2.448 105 G HA2 0.398 4.358 3.960 -0.000 0.000 0.219 105 G HA3 0.398 4.358 3.960 -0.000 0.000 0.219 105 G C 1.080 176.138 174.900 0.262 0.000 1.127 105 G CA 1.078 46.275 45.100 0.162 0.000 0.766 105 G HN 2.075 nan 8.290 nan 0.000 0.552 106 G N -1.299 107.691 108.800 0.316 0.000 2.879 106 G HA2 0.296 4.256 3.960 -0.000 0.000 0.686 106 G HA3 0.296 4.256 3.960 -0.000 0.000 0.686 106 G C -0.166 174.786 174.900 0.087 0.000 1.115 106 G CA 0.136 45.353 45.100 0.195 0.000 0.770 106 G HN 1.329 nan 8.290 nan 0.000 0.601 107 T N -0.898 113.694 114.554 0.063 0.000 2.856 107 T HA 0.743 5.093 4.350 -0.000 0.000 0.283 107 T C -0.140 174.562 174.700 0.003 0.000 1.008 107 T CA -0.538 61.610 62.100 0.080 0.000 0.997 107 T CB 2.163 71.129 68.868 0.163 0.000 0.992 107 T HN 0.812 nan 8.240 nan 0.000 0.454 108 K N 3.273 123.675 120.400 0.004 0.000 2.213 108 K HA 0.527 4.847 4.320 -0.000 0.000 0.270 108 K C -1.040 175.574 176.600 0.023 0.000 1.002 108 K CA -0.920 55.344 56.287 -0.037 0.000 0.868 108 K CB 1.112 33.596 32.500 -0.027 0.000 1.093 108 K HN 0.677 nan 8.250 nan 0.000 0.454 109 L N 5.059 126.290 121.223 0.012 0.000 2.264 109 L HA 0.260 4.600 4.340 -0.000 0.000 0.287 109 L C -0.552 176.358 176.870 0.067 0.000 1.039 109 L CA -0.331 54.559 54.840 0.083 0.000 0.829 109 L CB 0.765 42.924 42.059 0.167 0.000 1.211 109 L HN 0.660 nan 8.230 nan 0.000 0.427 110 E N 6.191 126.440 120.200 0.082 0.000 2.115 110 E HA 0.310 4.660 4.350 -0.000 0.000 0.282 110 E C -0.436 176.223 176.600 0.098 0.000 0.987 110 E CA -0.580 55.883 56.400 0.104 0.000 0.797 110 E CB 2.139 31.916 29.700 0.128 0.000 1.086 110 E HN 0.511 nan 8.360 nan 0.000 0.397 111 I N 2.651 123.266 120.570 0.074 0.000 2.779 111 I HA 0.080 4.250 4.170 -0.000 0.000 0.285 111 I C 0.580 176.738 176.117 0.068 0.000 1.134 111 I CA 0.111 61.432 61.300 0.035 0.000 1.398 111 I CB 0.383 38.365 38.000 -0.028 0.000 1.404 111 I HN 0.362 nan 8.210 nan 0.000 0.587 112 K N 5.764 126.179 120.400 0.024 0.000 2.375 112 K HA 0.813 5.133 4.320 -0.000 0.000 0.249 112 K C -1.029 175.457 176.600 -0.190 0.000 0.942 112 K CA -0.864 55.456 56.287 0.055 0.000 0.806 112 K CB 2.240 34.846 32.500 0.177 0.000 1.227 112 K HN 0.809 nan 8.250 nan 0.000 0.430 113 R N 0.876 121.060 120.500 -0.526 0.000 2.781 113 R HA 0.606 4.946 4.340 -0.000 0.000 0.268 113 R C -1.324 174.737 176.300 -0.399 0.000 1.047 113 R CA -1.003 54.778 56.100 -0.532 0.000 0.925 113 R CB 0.647 30.564 30.300 -0.639 0.000 1.246 113 R HN 0.544 nan 8.270 nan 0.000 0.456 114 A N 1.712 124.393 122.820 -0.232 0.000 2.553 114 A HA 0.099 4.419 4.320 -0.000 0.000 0.258 114 A C -0.628 176.927 177.584 -0.048 0.000 1.069 114 A CA 0.296 52.277 52.037 -0.095 0.000 0.767 114 A CB -0.833 18.122 19.000 -0.075 0.000 0.997 114 A HN 0.614 nan 8.150 nan 0.000 0.512 115 D N 0.877 121.351 120.400 0.123 0.000 2.515 115 D HA 0.370 5.010 4.640 -0.000 0.000 0.230 115 D C 0.459 176.845 176.300 0.144 0.000 1.181 115 D CA 1.846 56.007 54.000 0.268 0.000 0.875 115 D CB 0.402 41.327 40.800 0.208 0.000 1.213 115 D HN 0.893 nan 8.370 nan 0.000 0.478 116 A N 0.020 122.941 122.820 0.169 0.000 2.594 116 A HA 0.838 5.158 4.320 -0.000 0.000 0.291 116 A C -1.396 176.176 177.584 -0.021 0.000 1.105 116 A CA -0.364 51.722 52.037 0.081 0.000 0.694 116 A CB 1.675 20.744 19.000 0.115 0.000 1.291 116 A HN 0.630 nan 8.150 nan 0.000 0.410 117 A N 0.544 123.349 122.820 -0.025 0.000 2.384 117 A HA 0.929 5.249 4.320 -0.000 0.000 0.312 117 A C -3.006 174.605 177.584 0.046 0.000 1.113 117 A CA -1.813 50.164 52.037 -0.098 0.000 0.779 117 A CB 0.831 19.767 19.000 -0.108 0.000 1.307 117 A HN 0.505 nan 8.150 nan 0.000 0.436 118 P HA 0.311 nan 4.420 nan 0.000 0.275 118 P C -0.377 176.966 177.300 0.072 0.000 1.227 118 P CA 0.197 63.352 63.100 0.091 0.000 0.781 118 P CB 0.747 32.411 31.700 -0.061 0.000 0.906 119 T N 2.012 116.633 114.554 0.111 0.000 3.355 119 T HA 0.267 4.617 4.350 -0.000 0.000 0.376 119 T C 0.130 174.886 174.700 0.094 0.000 1.683 119 T CA -0.399 61.751 62.100 0.083 0.000 1.269 119 T CB -0.592 68.325 68.868 0.082 0.000 1.158 119 T HN 0.261 nan 8.240 nan 0.000 0.703 120 V N 1.853 121.803 119.914 0.059 0.000 2.530 120 V HA 0.726 4.846 4.120 -0.000 0.000 0.282 120 V C 0.014 176.153 176.094 0.075 0.000 1.048 120 V CA -0.215 62.117 62.300 0.054 0.000 0.997 120 V CB 1.059 32.868 31.823 -0.023 0.000 0.987 120 V HN 0.574 nan 8.190 nan 0.000 0.477 121 S N 5.727 121.517 115.700 0.149 0.000 2.759 121 S HA 0.877 5.347 4.470 -0.000 0.000 0.310 121 S C -0.441 174.205 174.600 0.077 0.000 1.123 121 S CA -0.647 57.660 58.200 0.178 0.000 0.959 121 S CB 1.909 65.431 63.200 0.535 0.000 1.172 121 S HN 1.174 nan 8.310 nan 0.000 0.539 122 I N 0.372 120.919 120.570 -0.039 0.000 2.828 122 I HA 0.562 4.732 4.170 -0.000 0.000 0.295 122 I C -2.305 173.565 176.117 -0.413 0.000 1.459 122 I CA -0.734 60.503 61.300 -0.105 0.000 1.015 122 I CB 1.399 39.262 38.000 -0.227 0.000 1.345 122 I HN 0.575 nan 8.210 nan 0.000 0.449 123 F N 6.496 126.182 119.950 -0.440 0.000 2.539 123 F HA 0.564 5.091 4.527 0.000 0.000 0.318 123 F C -2.446 173.054 175.800 -0.499 0.000 1.135 123 F CA -2.305 55.443 58.000 -0.420 0.000 0.915 123 F CB 1.751 40.584 39.000 -0.278 0.000 1.176 123 F HN 0.139 nan 8.300 nan 0.000 0.440 124 P HA 0.258 nan 4.420 nan 0.000 0.282 124 P C -2.553 174.740 177.300 -0.012 0.000 1.274 124 P CA -1.360 61.675 63.100 -0.109 0.000 0.770 124 P CB 0.266 32.060 31.700 0.157 0.000 0.867 125 P HA -0.187 nan 4.420 nan 0.000 0.265 125 P C 0.448 177.725 177.300 -0.038 0.000 1.132 125 P CA 0.820 63.817 63.100 -0.171 0.000 0.752 125 P CB 0.037 31.502 31.700 -0.391 0.000 0.728 126 S N 2.794 118.478 115.700 -0.028 0.000 2.711 126 S HA -0.119 4.351 4.470 -0.000 0.000 0.320 126 S C 1.682 176.295 174.600 0.021 0.000 1.240 126 S CA 0.615 58.820 58.200 0.009 0.000 1.034 126 S CB 0.178 63.374 63.200 -0.006 0.000 0.741 126 S HN 0.508 nan 8.310 nan 0.000 0.496 127 S N 2.554 118.283 115.700 0.048 0.000 2.345 127 S HA -0.126 4.344 4.470 -0.000 0.000 0.219 127 S C 1.782 176.408 174.600 0.043 0.000 1.031 127 S CA 1.481 59.718 58.200 0.062 0.000 0.984 127 S CB -0.808 62.434 63.200 0.071 0.000 0.874 127 S HN 0.918 nan 8.310 nan 0.000 0.451 128 E N 0.582 120.802 120.200 0.033 0.000 2.169 128 E HA -0.323 4.027 4.350 -0.000 0.000 0.202 128 E C 2.160 178.770 176.600 0.017 0.000 1.016 128 E CA 1.716 58.130 56.400 0.024 0.000 0.817 128 E CB -0.352 29.359 29.700 0.018 0.000 0.736 128 E HN 0.781 nan 8.360 nan 0.000 0.462 129 Q N 0.312 120.117 119.800 0.008 0.000 1.993 129 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 129 Q C 2.482 178.483 176.000 0.001 0.000 0.984 129 Q CA 2.098 57.897 55.803 -0.006 0.000 0.837 129 Q CB -0.232 28.488 28.738 -0.030 0.000 0.902 129 Q HN 0.363 nan 8.270 nan 0.000 0.423 130 L N 0.633 121.863 121.223 0.013 0.000 1.976 130 L HA -0.043 4.297 4.340 -0.000 0.000 0.209 130 L C 1.841 178.737 176.870 0.043 0.000 1.071 130 L CA 1.784 56.646 54.840 0.036 0.000 0.746 130 L CB -2.189 39.922 42.059 0.086 0.000 0.890 130 L HN 0.127 nan 8.230 nan 0.000 0.432 131 T N -0.401 114.181 114.554 0.047 0.000 4.454 131 T HA 0.342 4.692 4.350 -0.000 0.000 0.208 131 T C 0.451 175.167 174.700 0.026 0.000 0.828 131 T CA 0.395 62.519 62.100 0.039 0.000 1.476 131 T CB -1.453 67.439 68.868 0.039 0.000 1.336 131 T HN 0.796 nan 8.240 nan 0.000 0.895 132 S N -1.595 114.118 115.700 0.023 0.000 4.634 132 S HA 0.318 4.788 4.470 -0.000 0.000 0.061 132 S C 0.389 174.995 174.600 0.010 0.000 0.902 132 S CA -0.578 57.631 58.200 0.015 0.000 0.888 132 S CB -1.463 61.744 63.200 0.012 0.000 0.382 132 S HN 2.063 nan 8.310 nan 0.000 0.807 133 G N -0.328 108.480 108.800 0.014 0.000 2.352 133 G HA2 0.594 4.554 3.960 -0.000 0.000 0.283 133 G HA3 0.594 4.554 3.960 -0.000 0.000 0.283 133 G C 0.111 175.019 174.900 0.013 0.000 1.308 133 G CA 0.103 45.207 45.100 0.007 0.000 0.892 133 G HN 1.385 nan 8.290 nan 0.000 0.504 134 G N -0.791 108.009 108.800 0.001 0.000 2.582 134 G HA2 0.827 4.787 3.960 -0.000 0.000 0.232 134 G HA3 0.827 4.787 3.960 -0.000 0.000 0.232 134 G C 0.091 174.977 174.900 -0.025 0.000 1.458 134 G CA 0.646 45.748 45.100 0.003 0.000 1.062 134 G HN 2.040 nan 8.290 nan 0.000 0.566 135 A N -1.431 121.347 122.820 -0.072 0.000 2.486 135 A HA 0.690 5.010 4.320 -0.000 0.000 0.300 135 A C -0.618 176.804 177.584 -0.270 0.000 1.048 135 A CA -0.394 51.532 52.037 -0.185 0.000 0.696 135 A CB 1.670 20.497 19.000 -0.289 0.000 1.278 135 A HN 0.691 nan 8.150 nan 0.000 0.405 136 S N 0.788 116.328 115.700 -0.268 0.000 2.474 136 S HA 0.451 4.921 4.470 -0.000 0.000 0.321 136 S C -0.468 173.953 174.600 -0.297 0.000 1.080 136 S CA -0.397 57.645 58.200 -0.265 0.000 1.106 136 S CB 1.275 64.369 63.200 -0.177 0.000 0.984 136 S HN 0.644 nan 8.310 nan 0.000 0.464 137 V N 5.170 124.871 119.914 -0.354 0.000 2.258 137 V HA 0.177 4.297 4.120 -0.000 0.000 0.258 137 V C 0.066 176.160 176.094 -0.001 0.000 1.121 137 V CA -0.511 61.651 62.300 -0.230 0.000 0.942 137 V CB 0.160 31.808 31.823 -0.292 0.000 1.170 137 V HN 0.703 nan 8.190 nan 0.000 0.487 138 V N 3.037 122.914 119.914 -0.062 0.000 2.637 138 V HA 0.202 4.322 4.120 -0.000 0.000 0.296 138 V C 0.419 176.402 176.094 -0.185 0.000 1.046 138 V CA -0.286 61.916 62.300 -0.163 0.000 1.066 138 V CB 1.187 32.752 31.823 -0.430 0.000 0.968 138 V HN 0.904 nan 8.190 nan 0.000 0.483 139 c N 6.856 125.327 118.600 -0.214 0.000 2.949 139 c HA 0.533 5.103 4.570 -0.000 0.000 0.306 139 c C -0.037 173.902 174.090 -0.253 0.000 1.045 139 c CA -1.049 55.119 56.329 -0.269 0.000 1.414 139 c CB -1.276 41.075 42.510 -0.264 0.000 1.854 139 c HN 0.741 nan 8.230 nan 0.000 0.487 140 F N 3.460 123.407 119.950 -0.006 0.000 2.535 140 F HA 0.403 4.930 4.527 -0.000 0.000 0.332 140 F C 0.480 176.261 175.800 -0.031 0.000 1.208 140 F CA -0.242 57.743 58.000 -0.024 0.000 1.330 140 F CB 0.473 39.467 39.000 -0.010 0.000 1.167 140 F HN 0.237 nan 8.300 nan 0.000 0.597 141 L N 2.613 123.963 121.223 0.212 0.000 2.534 141 L HA 0.242 4.582 4.340 -0.000 0.000 0.259 141 L C -0.884 176.168 176.870 0.302 0.000 1.108 141 L CA -0.247 54.667 54.840 0.123 0.000 0.905 141 L CB 0.778 42.775 42.059 -0.104 0.000 1.138 141 L HN 0.461 nan 8.230 nan 0.000 0.475 142 N N 3.512 122.363 118.700 0.252 0.000 2.455 142 N HA 0.350 5.090 4.740 -0.000 0.000 0.280 142 N C -0.540 175.132 175.510 0.270 0.000 1.055 142 N CA -0.351 52.834 53.050 0.225 0.000 0.961 142 N CB 1.276 39.813 38.487 0.084 0.000 1.121 142 N HN 0.423 nan 8.380 nan 0.000 0.476 143 N N 1.100 119.916 118.700 0.193 0.000 2.729 143 N HA -0.162 4.578 4.740 -0.000 0.000 0.259 143 N C -1.135 174.501 175.510 0.210 0.000 1.119 143 N CA 0.673 53.774 53.050 0.084 0.000 0.679 143 N CB -1.640 36.882 38.487 0.058 0.000 0.892 143 N HN 0.492 nan 8.380 nan 0.000 0.558 144 F N -1.248 118.802 119.950 0.167 0.000 2.740 144 F HA 0.886 5.413 4.527 -0.000 0.000 0.357 144 F C -0.459 175.565 175.800 0.373 0.000 1.141 144 F CA -1.381 56.756 58.000 0.228 0.000 1.044 144 F CB 1.209 40.392 39.000 0.304 0.000 1.430 144 F HN 0.050 nan 8.300 nan 0.000 0.518 145 Y N 1.130 121.730 120.300 0.500 0.000 2.393 145 Y HA 0.388 4.938 4.550 -0.000 0.000 0.320 145 Y C -2.943 173.233 175.900 0.460 0.000 1.241 145 Y CA -1.815 56.518 58.100 0.389 0.000 1.122 145 Y CB 1.793 40.330 38.460 0.129 0.000 1.322 145 Y HN 0.495 nan 8.280 nan 0.000 0.441 146 P HA 0.040 nan 4.420 nan 0.000 0.291 146 P C 0.080 177.454 177.300 0.125 0.000 1.287 146 P CA 0.104 62.878 63.100 -0.543 0.000 0.767 146 P CB 1.091 32.624 31.700 -0.278 0.000 1.290 147 K N -0.701 119.728 120.400 0.048 0.000 2.076 147 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 147 K C 0.210 176.936 176.600 0.210 0.000 1.051 147 K CA 0.708 56.980 56.287 -0.026 0.000 0.949 147 K CB -0.378 31.590 32.500 -0.886 0.000 0.726 147 K HN 0.364 nan 8.250 nan 0.000 0.443 148 D N 1.628 122.029 120.400 0.002 0.000 2.531 148 D HA -0.031 4.609 4.640 -0.000 0.000 0.239 148 D C 0.024 176.305 176.300 -0.031 0.000 1.144 148 D CA 0.834 54.827 54.000 -0.012 0.000 0.869 148 D CB 0.713 41.466 40.800 -0.079 0.000 1.160 148 D HN 0.226 nan 8.370 nan 0.000 0.484 149 I N 1.893 122.508 120.570 0.075 0.000 3.550 149 I HA 0.354 4.524 4.170 -0.000 0.000 0.307 149 I C -1.335 174.760 176.117 -0.037 0.000 1.178 149 I CA -0.772 60.446 61.300 -0.137 0.000 1.001 149 I CB 2.440 40.286 38.000 -0.258 0.000 1.360 149 I HN 0.173 nan 8.210 nan 0.000 0.477 150 N N 1.572 120.214 118.700 -0.097 0.000 3.193 150 N HA 0.278 5.018 4.740 -0.000 0.000 0.234 150 N C -1.364 174.105 175.510 -0.068 0.000 1.267 150 N CA -0.338 52.690 53.050 -0.036 0.000 0.875 150 N CB 1.054 39.528 38.487 -0.022 0.000 1.592 150 N HN 0.487 nan 8.380 nan 0.000 0.648 151 V N 0.744 120.620 119.914 -0.063 0.000 3.262 151 V HA 0.786 4.906 4.120 -0.000 0.000 0.313 151 V C -0.042 176.042 176.094 -0.017 0.000 1.070 151 V CA -0.369 61.877 62.300 -0.089 0.000 1.049 151 V CB 1.692 33.433 31.823 -0.138 0.000 1.157 151 V HN 0.734 nan 8.190 nan 0.000 0.454 152 K N 1.525 121.904 120.400 -0.036 0.000 2.664 152 K HA 0.238 4.558 4.320 -0.000 0.000 0.298 152 K C -1.820 174.814 176.600 0.057 0.000 1.152 152 K CA -0.474 55.846 56.287 0.054 0.000 1.038 152 K CB 0.619 33.135 32.500 0.026 0.000 1.342 152 K HN 0.791 nan 8.250 nan 0.000 0.496 153 W N 3.124 124.431 121.300 0.011 0.000 2.158 153 W HA 0.264 4.924 4.660 -0.000 0.000 0.339 153 W C 0.345 176.884 176.519 0.032 0.000 1.294 153 W CA 0.025 57.388 57.345 0.031 0.000 1.231 153 W CB 0.690 30.174 29.460 0.039 0.000 1.143 153 W HN 0.258 nan 8.180 nan 0.000 0.571 154 K N 3.409 123.970 120.400 0.268 0.000 2.579 154 K HA 0.422 4.742 4.320 -0.000 0.000 0.250 154 K C -1.047 175.651 176.600 0.164 0.000 0.952 154 K CA -0.675 55.708 56.287 0.160 0.000 0.857 154 K CB 1.255 33.800 32.500 0.074 0.000 1.123 154 K HN 0.333 nan 8.250 nan 0.000 0.433 155 I N 2.796 123.420 120.570 0.091 0.000 2.359 155 I HA 0.062 4.232 4.170 -0.000 0.000 0.294 155 I C -0.404 175.662 176.117 -0.085 0.000 0.987 155 I CA -0.352 60.915 61.300 -0.054 0.000 1.225 155 I CB 1.324 39.210 38.000 -0.191 0.000 1.366 155 I HN 0.636 nan 8.210 nan 0.000 0.466 156 D N 6.067 126.385 120.400 -0.136 0.000 3.060 156 D HA -0.188 4.452 4.640 -0.000 0.000 0.209 156 D C 1.203 177.488 176.300 -0.025 0.000 1.232 156 D CA 1.494 55.453 54.000 -0.067 0.000 0.841 156 D CB -0.555 40.253 40.800 0.012 0.000 0.863 156 D HN 1.054 nan 8.370 nan 0.000 0.389 157 G N 0.619 109.405 108.800 -0.023 0.000 2.230 157 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.270 157 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.270 157 G C 0.425 175.330 174.900 0.008 0.000 0.987 157 G CA 1.195 46.292 45.100 -0.005 0.000 0.664 157 G HN 1.015 nan 8.290 nan 0.000 0.539 158 S N -0.866 114.842 115.700 0.014 0.000 2.526 158 S HA 0.556 5.026 4.470 -0.000 0.000 0.293 158 S C -0.195 174.431 174.600 0.044 0.000 1.092 158 S CA -0.027 58.188 58.200 0.025 0.000 0.980 158 S CB 1.750 64.965 63.200 0.025 0.000 1.048 158 S HN 0.504 nan 8.310 nan 0.000 0.483 159 E N 2.427 122.657 120.200 0.050 0.000 2.360 159 E HA 0.242 4.592 4.350 -0.000 0.000 0.269 159 E C -0.192 176.451 176.600 0.072 0.000 1.022 159 E CA -0.296 56.149 56.400 0.075 0.000 0.887 159 E CB 0.614 30.352 29.700 0.064 0.000 0.990 159 E HN 0.557 nan 8.360 nan 0.000 0.426 160 R N 3.024 123.585 120.500 0.102 0.000 2.664 160 R HA 0.178 4.518 4.340 -0.000 0.000 0.286 160 R C 0.285 176.628 176.300 0.072 0.000 0.967 160 R CA -0.199 55.939 56.100 0.064 0.000 0.933 160 R CB 1.075 31.395 30.300 0.034 0.000 1.146 160 R HN 0.660 nan 8.270 nan 0.000 0.468 161 Q N 0.860 120.682 119.800 0.037 0.000 2.157 161 Q HA 0.139 4.479 4.340 -0.000 0.000 0.235 161 Q C -0.809 175.199 176.000 0.013 0.000 0.803 161 Q CA -0.217 55.610 55.803 0.040 0.000 0.967 161 Q CB 0.839 29.600 28.738 0.038 0.000 1.150 161 Q HN 0.580 nan 8.270 nan 0.000 0.482 162 N N -1.200 117.491 118.700 -0.015 0.000 2.258 162 N HA 0.432 5.172 4.740 -0.000 0.000 0.299 162 N C 0.366 175.829 175.510 -0.079 0.000 1.047 162 N CA 0.063 53.093 53.050 -0.032 0.000 0.814 162 N CB 1.865 40.340 38.487 -0.019 0.000 1.413 162 N HN 0.074 nan 8.380 nan 0.000 0.478 163 G N -0.470 108.275 108.800 -0.092 0.000 2.175 163 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.182 163 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.182 163 G C -0.860 173.921 174.900 -0.199 0.000 1.003 163 G CA 0.030 45.046 45.100 -0.141 0.000 0.666 163 G HN 0.591 nan 8.290 nan 0.000 0.506 164 V N 1.603 121.427 119.914 -0.151 0.000 2.532 164 V HA 0.796 4.916 4.120 -0.000 0.000 0.295 164 V C 0.246 176.317 176.094 -0.037 0.000 1.041 164 V CA -0.530 61.689 62.300 -0.135 0.000 0.926 164 V CB 1.679 33.467 31.823 -0.059 0.000 0.992 164 V HN 0.319 nan 8.190 nan 0.000 0.457 165 L N 5.274 126.488 121.223 -0.015 0.000 2.439 165 L HA 0.629 4.969 4.340 -0.000 0.000 0.270 165 L C -0.857 176.044 176.870 0.052 0.000 0.972 165 L CA -0.629 54.224 54.840 0.023 0.000 0.836 165 L CB 2.016 44.074 42.059 -0.002 0.000 1.255 165 L HN 0.514 nan 8.230 nan 0.000 0.404 166 N N 1.831 120.584 118.700 0.088 0.000 2.272 166 N HA 0.707 5.447 4.740 -0.000 0.000 0.305 166 N C -0.971 174.653 175.510 0.191 0.000 1.103 166 N CA -0.636 52.450 53.050 0.059 0.000 0.791 166 N CB 2.427 40.925 38.487 0.018 0.000 1.356 166 N HN 0.629 nan 8.380 nan 0.000 0.486 167 S N -0.306 115.473 115.700 0.131 0.000 2.592 167 S HA 0.435 4.905 4.470 -0.000 0.000 0.275 167 S C -1.130 173.691 174.600 0.368 0.000 1.169 167 S CA -1.034 57.396 58.200 0.384 0.000 0.958 167 S CB 0.836 64.167 63.200 0.217 0.000 1.095 167 S HN 0.502 nan 8.310 nan 0.000 0.471 168 W N 2.215 123.562 121.300 0.078 0.000 2.141 168 W HA 0.415 5.075 4.660 0.000 0.000 0.354 168 W C 1.076 177.639 176.519 0.072 0.000 1.297 168 W CA -0.571 56.834 57.345 0.100 0.000 1.380 168 W CB 1.164 30.660 29.460 0.060 0.000 1.168 168 W HN 0.844 nan 8.180 nan 0.000 0.639 169 T N -1.487 113.252 114.554 0.309 0.000 2.852 169 T HA 0.221 4.571 4.350 -0.000 0.000 0.281 169 T C -0.645 174.196 174.700 0.235 0.000 0.993 169 T CA -0.802 61.415 62.100 0.196 0.000 0.933 169 T CB 0.658 69.589 68.868 0.105 0.000 1.187 169 T HN 0.186 nan 8.240 nan 0.000 0.559 170 D N 0.490 120.986 120.400 0.160 0.000 2.302 170 D HA 0.272 4.912 4.640 -0.000 0.000 0.248 170 D C 0.035 176.444 176.300 0.181 0.000 1.094 170 D CA -0.469 53.635 54.000 0.173 0.000 0.897 170 D CB 0.303 41.156 40.800 0.087 0.000 1.200 170 D HN 0.651 nan 8.370 nan 0.000 0.429 171 Q N 1.175 121.141 119.800 0.277 0.000 2.757 171 Q HA -0.164 4.176 4.340 -0.000 0.000 0.366 171 Q C -0.581 175.373 176.000 -0.078 0.000 1.083 171 Q CA 0.529 56.273 55.803 -0.097 0.000 1.146 171 Q CB 0.328 29.029 28.738 -0.062 0.000 1.060 171 Q HN 0.413 nan 8.270 nan 0.000 0.416 172 D N 1.103 121.417 120.400 -0.143 0.000 2.341 172 D HA 0.060 4.700 4.640 -0.000 0.000 0.245 172 D C 0.371 176.630 176.300 -0.068 0.000 1.106 172 D CA 0.189 54.139 54.000 -0.083 0.000 0.905 172 D CB 0.999 41.744 40.800 -0.092 0.000 1.202 172 D HN 0.537 nan 8.370 nan 0.000 0.426 173 S N 1.377 117.052 115.700 -0.042 0.000 2.528 173 S HA -0.114 4.356 4.470 -0.000 0.000 0.244 173 S C 1.007 175.586 174.600 -0.035 0.000 0.982 173 S CA 1.097 59.279 58.200 -0.030 0.000 0.953 173 S CB 0.064 63.253 63.200 -0.018 0.000 0.754 173 S HN 0.408 nan 8.310 nan 0.000 0.529 174 K N 0.127 120.496 120.400 -0.051 0.000 2.641 174 K HA 0.066 4.386 4.320 -0.000 0.000 0.222 174 K C 1.070 177.628 176.600 -0.070 0.000 1.474 174 K CA 0.629 56.886 56.287 -0.051 0.000 0.873 174 K CB -0.120 32.355 32.500 -0.042 0.000 1.817 174 K HN 0.138 nan 8.250 nan 0.000 0.419 175 D N 0.875 121.225 120.400 -0.083 0.000 2.312 175 D HA -0.022 4.618 4.640 -0.000 0.000 0.211 175 D C -0.310 175.900 176.300 -0.150 0.000 0.964 175 D CA 0.459 54.398 54.000 -0.102 0.000 0.877 175 D CB -0.108 40.639 40.800 -0.089 0.000 0.924 175 D HN 0.012 nan 8.370 nan 0.000 0.515 176 S N -0.679 114.924 115.700 -0.161 0.000 3.697 176 S HA -0.114 4.356 4.470 -0.000 0.000 0.388 176 S C 0.003 174.403 174.600 -0.333 0.000 0.941 176 S CA 0.753 58.821 58.200 -0.222 0.000 1.247 176 S CB -2.413 60.671 63.200 -0.193 0.000 0.904 176 S HN 0.864 nan 8.310 nan 0.000 0.518 177 T N -0.922 113.415 114.554 -0.361 0.000 3.032 177 T HA 0.628 4.978 4.350 -0.000 0.000 0.312 177 T C -0.508 173.899 174.700 -0.488 0.000 1.078 177 T CA -0.816 61.041 62.100 -0.405 0.000 1.028 177 T CB 0.937 69.692 68.868 -0.187 0.000 1.091 177 T HN 0.202 nan 8.240 nan 0.000 0.457 178 Y N 1.687 121.817 120.300 -0.284 0.000 2.336 178 Y HA 0.531 5.081 4.550 -0.000 0.000 0.331 178 Y C 0.989 176.402 175.900 -0.811 0.000 1.211 178 Y CA -0.433 57.414 58.100 -0.423 0.000 1.346 178 Y CB 1.034 39.317 38.460 -0.294 0.000 1.271 178 Y HN 0.751 nan 8.280 nan 0.000 0.538 179 S N 4.069 119.674 115.700 -0.158 0.000 2.571 179 S HA 0.669 5.139 4.470 -0.000 0.000 0.284 179 S C -0.838 173.849 174.600 0.144 0.000 1.128 179 S CA -1.045 57.181 58.200 0.043 0.000 0.970 179 S CB 1.368 64.585 63.200 0.028 0.000 1.039 179 S HN 0.662 nan 8.310 nan 0.000 0.485 180 M N 1.032 120.757 119.600 0.208 0.000 2.263 180 M HA 0.712 5.192 4.480 -0.000 0.000 0.295 180 M C -0.267 176.019 176.300 -0.023 0.000 1.028 180 M CA -0.540 54.703 55.300 -0.096 0.000 0.921 180 M CB 1.964 34.132 32.600 -0.719 0.000 1.601 180 M HN 0.518 nan 8.290 nan 0.000 0.440 181 S N 2.256 117.980 115.700 0.041 0.000 2.632 181 S HA 0.739 5.209 4.470 -0.000 0.000 0.267 181 S C -0.149 174.451 174.600 -0.000 0.000 1.276 181 S CA -0.289 57.997 58.200 0.144 0.000 0.998 181 S CB 1.459 64.812 63.200 0.255 0.000 0.953 181 S HN 1.039 nan 8.310 nan 0.000 0.547 182 S N 0.958 116.676 115.700 0.029 0.000 2.614 182 S HA 0.451 4.921 4.470 -0.000 0.000 0.259 182 S C -1.333 173.398 174.600 0.218 0.000 1.118 182 S CA -0.606 57.658 58.200 0.107 0.000 1.065 182 S CB 0.596 63.876 63.200 0.133 0.000 1.121 182 S HN 0.830 nan 8.310 nan 0.000 0.458 183 T N 5.180 119.778 114.554 0.074 0.000 2.788 183 T HA 0.403 4.753 4.350 -0.000 0.000 0.296 183 T C -0.354 174.191 174.700 -0.259 0.000 1.009 183 T CA -0.355 61.712 62.100 -0.055 0.000 0.949 183 T CB 0.889 69.708 68.868 -0.082 0.000 0.946 183 T HN 0.628 nan 8.240 nan 0.000 0.453 184 L N 4.353 125.215 121.223 -0.602 0.000 2.278 184 L HA 0.425 4.765 4.340 -0.000 0.000 0.287 184 L C 0.012 176.581 176.870 -0.502 0.000 1.072 184 L CA 0.267 54.608 54.840 -0.833 0.000 0.819 184 L CB 0.463 41.543 42.059 -1.630 0.000 1.176 184 L HN 0.521 nan 8.230 nan 0.000 0.435 185 T N 6.588 120.941 114.554 -0.335 0.000 2.795 185 T HA 0.664 5.014 4.350 -0.000 0.000 0.282 185 T C -0.382 174.207 174.700 -0.185 0.000 0.980 185 T CA -0.297 61.664 62.100 -0.231 0.000 1.012 185 T CB 0.811 69.587 68.868 -0.154 0.000 0.936 185 T HN 0.439 nan 8.240 nan 0.000 0.457 186 L N 1.599 122.732 121.223 -0.150 0.000 2.415 186 L HA 0.508 4.848 4.340 -0.000 0.000 0.256 186 L C 0.427 177.290 176.870 -0.013 0.000 1.010 186 L CA -1.349 53.456 54.840 -0.059 0.000 0.826 186 L CB 2.199 44.256 42.059 -0.004 0.000 1.405 186 L HN 0.533 nan 8.230 nan 0.000 0.410 187 T N -0.828 113.748 114.554 0.035 0.000 2.795 187 T HA -0.002 4.348 4.350 -0.000 0.000 0.314 187 T C 0.920 175.677 174.700 0.097 0.000 1.069 187 T CA -0.274 61.856 62.100 0.050 0.000 1.071 187 T CB 1.232 70.136 68.868 0.059 0.000 0.988 187 T HN 0.659 nan 8.240 nan 0.000 0.543 188 K N 0.647 121.100 120.400 0.088 0.000 1.965 188 K HA -0.179 4.141 4.320 -0.000 0.000 0.214 188 K C 1.668 178.360 176.600 0.154 0.000 1.046 188 K CA 1.852 58.222 56.287 0.139 0.000 0.944 188 K CB -0.318 32.240 32.500 0.098 0.000 0.726 188 K HN 0.554 nan 8.250 nan 0.000 0.441 189 D N 0.483 120.939 120.400 0.093 0.000 2.172 189 D HA -0.245 4.395 4.640 -0.000 0.000 0.196 189 D C 1.835 178.187 176.300 0.086 0.000 0.999 189 D CA 1.570 55.610 54.000 0.068 0.000 0.856 189 D CB -0.197 40.628 40.800 0.042 0.000 0.934 189 D HN 0.531 nan 8.370 nan 0.000 0.453 190 E N -0.404 119.870 120.200 0.123 0.000 2.046 190 E HA -0.213 4.137 4.350 -0.000 0.000 0.190 190 E C 2.191 178.961 176.600 0.283 0.000 0.982 190 E CA 0.424 56.925 56.400 0.169 0.000 0.800 190 E CB -0.272 29.523 29.700 0.158 0.000 0.756 190 E HN 0.275 nan 8.360 nan 0.000 0.449 191 Y N 1.775 122.173 120.300 0.162 0.000 2.165 191 Y HA -0.190 4.360 4.550 0.000 0.000 0.286 191 Y C 1.712 177.775 175.900 0.272 0.000 1.155 191 Y CA 2.138 60.384 58.100 0.244 0.000 1.164 191 Y CB -0.235 38.295 38.460 0.116 0.000 0.978 191 Y HN 0.111 nan 8.280 nan 0.000 0.513 192 E N -0.162 120.006 120.200 -0.053 0.000 2.204 192 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 192 E C 1.967 178.479 176.600 -0.146 0.000 0.989 192 E CA 0.688 56.972 56.400 -0.195 0.000 0.824 192 E CB -0.106 29.546 29.700 -0.081 0.000 0.756 192 E HN 0.511 nan 8.360 nan 0.000 0.477 193 R N 0.206 120.652 120.500 -0.089 0.000 2.339 193 R HA 0.031 4.371 4.340 -0.000 0.000 0.199 193 R C 0.490 176.535 176.300 -0.425 0.000 1.018 193 R CA 0.450 56.418 56.100 -0.219 0.000 1.036 193 R CB 0.050 30.217 30.300 -0.222 0.000 0.899 193 R HN 0.213 nan 8.270 nan 0.000 0.473 194 H N -1.133 117.838 119.070 -0.164 0.000 2.797 194 H HA 0.300 4.856 4.556 -0.000 0.000 0.362 194 H C 0.385 175.498 175.328 -0.359 0.000 1.183 194 H CA -0.740 55.150 56.048 -0.264 0.000 1.197 194 H CB 1.696 31.249 29.762 -0.348 0.000 1.835 194 H HN -0.011 nan 8.280 nan 0.000 0.567 195 N N -0.004 118.542 118.700 -0.255 0.000 2.557 195 N HA -0.034 4.706 4.740 -0.000 0.000 0.217 195 N C 0.162 175.412 175.510 -0.433 0.000 1.062 195 N CA 0.208 53.081 53.050 -0.296 0.000 0.863 195 N CB 0.802 39.175 38.487 -0.191 0.000 1.390 195 N HN 0.396 nan 8.380 nan 0.000 0.445 196 S N 0.309 115.740 115.700 -0.448 0.000 2.437 196 S HA 0.543 5.013 4.470 -0.000 0.000 0.305 196 S C -1.122 173.213 174.600 -0.441 0.000 1.109 196 S CA -0.654 57.320 58.200 -0.377 0.000 1.099 196 S CB 0.771 63.863 63.200 -0.181 0.000 1.004 196 S HN 0.138 nan 8.310 nan 0.000 0.475 197 Y N 1.165 121.390 120.300 -0.125 0.000 2.485 197 Y HA 0.665 5.215 4.550 -0.000 0.000 0.345 197 Y C 0.556 176.613 175.900 0.261 0.000 0.998 197 Y CA -0.714 57.482 58.100 0.160 0.000 1.059 197 Y CB 2.953 41.626 38.460 0.354 0.000 1.234 197 Y HN 0.730 nan 8.280 nan 0.000 0.461 198 T N 1.483 116.270 114.554 0.390 0.000 2.894 198 T HA 0.445 4.795 4.350 -0.000 0.000 0.309 198 T C -1.611 172.897 174.700 -0.320 0.000 1.208 198 T CA -0.714 61.430 62.100 0.073 0.000 1.016 198 T CB 0.989 69.889 68.868 0.053 0.000 1.192 198 T HN 0.643 nan 8.240 nan 0.000 0.491 199 c N 1.987 120.343 118.600 -0.408 0.000 2.316 199 c HA 0.553 5.123 4.570 -0.000 0.000 0.324 199 c C 0.294 174.207 174.090 -0.296 0.000 1.226 199 c CA -1.053 54.927 56.329 -0.582 0.000 1.450 199 c CB -0.197 41.946 42.510 -0.613 0.000 2.123 199 c HN 0.880 nan 8.230 nan 0.000 0.454 200 E N 1.827 121.893 120.200 -0.222 0.000 1.986 200 E HA 0.415 4.765 4.350 -0.000 0.000 0.264 200 E C 0.003 176.530 176.600 -0.123 0.000 1.023 200 E CA -0.053 56.271 56.400 -0.127 0.000 0.834 200 E CB 0.933 30.593 29.700 -0.068 0.000 1.111 200 E HN 0.851 nan 8.360 nan 0.000 0.417 201 A N 3.406 126.150 122.820 -0.128 0.000 2.666 201 A HA 0.158 4.478 4.320 -0.000 0.000 0.312 201 A C 0.206 177.749 177.584 -0.069 0.000 1.471 201 A CA -0.460 51.503 52.037 -0.124 0.000 1.134 201 A CB -0.064 18.844 19.000 -0.154 0.000 1.129 201 A HN 0.362 nan 8.150 nan 0.000 0.539 202 T N 3.891 118.413 114.554 -0.053 0.000 2.863 202 T HA 0.179 4.529 4.350 -0.000 0.000 0.299 202 T C 0.051 174.751 174.700 -0.000 0.000 0.973 202 T CA 0.205 62.296 62.100 -0.015 0.000 0.994 202 T CB -0.434 68.427 68.868 -0.013 0.000 0.961 202 T HN 0.667 nan 8.240 nan 0.000 0.552 203 H N 2.559 121.593 119.070 -0.059 0.000 2.496 203 H HA 0.298 4.854 4.556 0.000 0.000 0.342 203 H C 1.118 176.445 175.328 -0.001 0.000 1.170 203 H CA -0.874 55.148 56.048 -0.042 0.000 1.274 203 H CB 1.452 31.175 29.762 -0.066 0.000 1.538 203 H HN 0.505 nan 8.280 nan 0.000 0.542 204 K N 1.518 122.189 120.400 0.452 0.000 2.280 204 K HA -0.130 4.190 4.320 -0.000 0.000 0.202 204 K C 1.377 178.134 176.600 0.263 0.000 1.047 204 K CA 1.380 57.848 56.287 0.302 0.000 0.942 204 K CB -0.007 32.627 32.500 0.224 0.000 0.739 204 K HN 0.485 nan 8.250 nan 0.000 0.457 205 T N -0.239 114.477 114.554 0.271 0.000 2.996 205 T HA -0.078 4.272 4.350 -0.000 0.000 0.271 205 T C 0.322 175.029 174.700 0.012 0.000 1.126 205 T CA 1.141 63.216 62.100 -0.041 0.000 1.103 205 T CB -0.131 68.513 68.868 -0.373 0.000 0.870 205 T HN 0.365 nan 8.240 nan 0.000 0.528 206 S N -2.468 113.266 115.700 0.057 0.000 2.655 206 S HA 0.386 4.856 4.470 -0.000 0.000 0.266 206 S C 0.671 175.297 174.600 0.043 0.000 1.149 206 S CA 0.011 58.233 58.200 0.037 0.000 0.818 206 S CB 0.851 64.060 63.200 0.016 0.000 1.130 206 S HN 0.185 nan 8.310 nan 0.000 0.476 207 T N 0.751 115.322 114.554 0.028 0.000 3.015 207 T HA 0.200 4.550 4.350 -0.000 0.000 0.250 207 T C 0.674 175.383 174.700 0.016 0.000 1.057 207 T CA 0.513 62.627 62.100 0.024 0.000 1.066 207 T CB -0.289 68.591 68.868 0.019 0.000 0.959 207 T HN 0.774 nan 8.240 nan 0.000 0.488 208 S N 3.040 118.747 115.700 0.012 0.000 2.422 208 S HA 0.424 4.894 4.470 -0.000 0.000 0.283 208 S C -2.940 171.662 174.600 0.002 0.000 1.163 208 S CA -1.389 56.814 58.200 0.005 0.000 1.054 208 S CB 0.261 63.463 63.200 0.003 0.000 0.967 208 S HN 0.048 nan 8.310 nan 0.000 0.499 209 P HA 0.244 nan 4.420 nan 0.000 0.274 209 P C -0.005 177.281 177.300 -0.023 0.000 1.291 209 P CA -0.357 62.736 63.100 -0.012 0.000 0.815 209 P CB 0.131 31.821 31.700 -0.017 0.000 0.897 210 I N 3.200 123.754 120.570 -0.026 0.000 2.919 210 I HA -0.053 4.117 4.170 -0.000 0.000 0.303 210 I C 0.477 176.563 176.117 -0.052 0.000 1.221 210 I CA 0.944 62.223 61.300 -0.034 0.000 1.444 210 I CB 0.312 38.290 38.000 -0.037 0.000 1.331 210 I HN 0.095 nan 8.210 nan 0.000 0.572 211 V N 6.812 126.698 119.914 -0.046 0.000 3.130 211 V HA 0.616 4.736 4.120 -0.000 0.000 0.310 211 V C -0.435 175.628 176.094 -0.051 0.000 1.158 211 V CA -0.948 61.317 62.300 -0.059 0.000 1.029 211 V CB 2.549 34.347 31.823 -0.042 0.000 1.057 211 V HN 0.606 nan 8.190 nan 0.000 0.436 212 K N 1.005 121.369 120.400 -0.060 0.000 2.570 212 K HA 0.617 4.937 4.320 -0.000 0.000 0.256 212 K C -1.294 175.310 176.600 0.006 0.000 0.939 212 K CA -0.359 55.907 56.287 -0.034 0.000 0.833 212 K CB 2.349 34.812 32.500 -0.061 0.000 1.318 212 K HN 0.789 nan 8.250 nan 0.000 0.433 213 S N 1.344 117.095 115.700 0.084 0.000 2.874 213 S HA 0.857 5.327 4.470 -0.000 0.000 0.318 213 S C -1.215 173.633 174.600 0.413 0.000 1.109 213 S CA -0.895 57.443 58.200 0.230 0.000 0.878 213 S CB 1.222 64.503 63.200 0.135 0.000 1.307 213 S HN 0.611 nan 8.310 nan 0.000 0.592 214 F N -0.638 119.354 119.950 0.069 0.000 2.654 214 F HA 0.450 4.977 4.527 -0.000 0.000 0.315 214 F C -1.552 174.317 175.800 0.116 0.000 1.042 214 F CA -1.134 56.910 58.000 0.073 0.000 1.048 214 F CB 0.315 39.358 39.000 0.071 0.000 1.287 214 F HN 0.322 nan 8.300 nan 0.000 0.501 215 N N 3.022 121.640 118.700 -0.138 0.000 2.483 215 N HA 0.300 5.040 4.740 -0.000 0.000 0.269 215 N C 0.631 176.006 175.510 -0.225 0.000 1.209 215 N CA -0.639 52.264 53.050 -0.247 0.000 0.969 215 N CB 1.668 40.087 38.487 -0.113 0.000 1.173 215 N HN 0.889 nan 8.380 nan 0.000 0.475 216 R N 0.666 121.038 120.500 -0.214 0.000 2.100 216 R HA 0.016 4.356 4.340 -0.000 0.000 0.220 216 R C 1.796 178.103 176.300 0.011 0.000 1.091 216 R CA 1.045 57.104 56.100 -0.068 0.000 0.986 216 R CB -0.507 29.711 30.300 -0.137 0.000 0.888 216 R HN 0.712 nan 8.270 nan 0.000 0.444 217 G N 1.212 109.993 108.800 -0.033 0.000 2.418 217 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 217 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 217 G C 0.099 175.013 174.900 0.024 0.000 1.158 217 G CA 0.031 45.126 45.100 -0.008 0.000 0.771 217 G HN 0.306 nan 8.290 nan 0.000 0.545 218 E N 0.134 120.350 120.200 0.026 0.000 3.250 218 E HA 0.086 4.436 4.350 -0.000 0.000 0.244 218 E C 0.038 176.676 176.600 0.063 0.000 0.931 218 E CA 0.437 56.864 56.400 0.045 0.000 0.954 218 E CB 0.070 29.805 29.700 0.059 0.000 0.894 218 E HN 0.235 nan 8.360 nan 0.000 0.560 219 C N 0.000 119.326 119.300 0.043 0.000 2.653 219 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 219 C CA 0.000 59.043 59.018 0.042 0.000 1.963 219 C CB 0.000 27.771 27.740 0.051 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568