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 1yc6_1_S DATA FIRST_RESID 36 DATA SEQUENCE AAGQGKAIKA IAGYSISKWE ASSDAITAKA TNAMSITLPH ELSSEKNKEL DATA SEQUENCE KVGRVLLWLG LLPSVAGRIK ACVAEKQAQA EAAFQVALAV ADSSKEVVAA DATA SEQUENCE MYTDAFRGAT LGDLLNLQIY LYASEAVPAK AVVVHLEVEH VRPTFDDFFT DATA SEQUENCE PVYR 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 36 A HA 0.000 nan 4.320 nan 0.000 0.244 36 A C 0.000 177.576 177.584 -0.013 0.000 1.274 36 A CA 0.000 52.029 52.037 -0.012 0.000 0.836 36 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 37 A N -2.807 120.004 122.820 -0.015 0.000 2.509 37 A HA 0.586 4.906 4.320 0.000 0.000 0.169 37 A C 1.552 179.125 177.584 -0.018 0.000 1.956 37 A CA 1.590 53.618 52.037 -0.015 0.000 1.166 37 A CB -0.543 18.448 19.000 -0.016 0.000 1.180 37 A HN 2.819 nan 8.150 nan 0.000 0.406 38 G N 0.246 109.034 108.800 -0.020 0.000 2.184 38 G HA2 -0.230 3.730 3.960 0.000 0.000 0.206 38 G HA3 -0.230 3.730 3.960 0.000 0.000 0.206 38 G C 0.697 175.580 174.900 -0.028 0.000 0.995 38 G CA 0.870 45.956 45.100 -0.023 0.000 0.651 38 G HN 1.301 nan 8.290 nan 0.000 0.511 39 Q N -0.402 119.382 119.800 -0.028 0.000 2.247 39 Q HA 0.438 4.778 4.340 0.000 0.000 0.211 39 Q C 1.613 177.593 176.000 -0.034 0.000 0.861 39 Q CA 0.742 56.526 55.803 -0.032 0.000 0.949 39 Q CB 0.898 29.619 28.738 -0.029 0.000 1.115 39 Q HN 0.707 nan 8.270 nan 0.000 0.507 40 G N 0.882 109.664 108.800 -0.029 0.000 3.651 40 G HA2 0.262 4.222 3.960 0.000 0.000 0.279 40 G HA3 0.262 4.222 3.960 0.000 0.000 0.279 40 G C -0.412 174.471 174.900 -0.028 0.000 1.024 40 G CA -0.303 44.780 45.100 -0.028 0.000 0.813 40 G HN -0.017 nan 8.290 nan 0.000 0.518 41 K N 0.203 120.585 120.400 -0.031 0.000 2.464 41 K HA 0.682 5.002 4.320 0.000 0.000 0.253 41 K C -0.512 176.067 176.600 -0.036 0.000 0.933 41 K CA -0.720 55.550 56.287 -0.029 0.000 0.801 41 K CB 2.724 35.211 32.500 -0.022 0.000 1.271 41 K HN 0.084 nan 8.250 nan 0.000 0.430 42 A N 1.761 124.560 122.820 -0.036 0.000 2.271 42 A HA 0.479 4.799 4.320 0.000 0.000 0.288 42 A C -0.343 177.221 177.584 -0.034 0.000 1.094 42 A CA -0.563 51.449 52.037 -0.043 0.000 0.828 42 A CB 0.235 19.210 19.000 -0.043 0.000 1.091 42 A HN 0.758 nan 8.150 nan 0.000 0.493 43 I N 0.144 120.692 120.570 -0.037 0.000 2.452 43 I HA 0.321 4.491 4.170 0.000 0.000 0.287 43 I C 0.255 176.360 176.117 -0.021 0.000 1.079 43 I CA 0.035 61.317 61.300 -0.029 0.000 1.387 43 I CB 0.173 38.153 38.000 -0.032 0.000 1.404 43 I HN 0.560 nan 8.210 nan 0.000 0.522 44 K N 6.590 126.980 120.400 -0.017 0.000 2.205 44 K HA 0.688 5.008 4.320 0.000 0.000 0.279 44 K C -0.099 176.493 176.600 -0.013 0.000 1.027 44 K CA -0.548 55.733 56.287 -0.010 0.000 0.932 44 K CB 1.005 33.502 32.500 -0.005 0.000 1.032 44 K HN 0.880 nan 8.250 nan 0.000 0.466 45 A N 4.399 127.217 122.820 -0.004 0.000 2.448 45 A HA 0.181 4.502 4.320 0.000 0.000 0.239 45 A C 0.519 178.099 177.584 -0.008 0.000 1.080 45 A CA -0.387 51.645 52.037 -0.009 0.000 0.779 45 A CB -0.228 18.786 19.000 0.023 0.000 1.026 45 A HN 0.847 nan 8.150 nan 0.000 0.499 46 I N -0.781 119.757 120.570 -0.052 0.000 2.945 46 I HA 0.565 4.735 4.170 0.000 0.000 0.292 46 I C 0.702 176.873 176.117 0.090 0.000 1.093 46 I CA -0.629 60.650 61.300 -0.036 0.000 1.336 46 I CB 0.792 38.699 38.000 -0.156 0.000 1.435 46 I HN 0.725 nan 8.210 nan 0.000 0.593 47 A N 3.576 126.455 122.820 0.098 0.000 2.566 47 A HA 0.392 4.712 4.320 0.000 0.000 0.245 47 A C 1.324 179.048 177.584 0.234 0.000 1.056 47 A CA 0.619 52.735 52.037 0.132 0.000 0.757 47 A CB -0.947 18.105 19.000 0.088 0.000 0.979 47 A HN 1.793 nan 8.150 nan 0.000 0.508 48 G N 0.993 109.892 108.800 0.166 0.000 2.234 48 G HA2 -0.233 3.727 3.960 0.000 0.000 0.235 48 G HA3 -0.233 3.727 3.960 0.000 0.000 0.235 48 G C 0.018 174.921 174.900 0.005 0.000 0.997 48 G CA 0.552 45.699 45.100 0.079 0.000 0.623 48 G HN 0.834 nan 8.290 nan 0.000 0.514 49 Y N 1.331 121.631 120.300 -0.001 0.000 2.534 49 Y HA 0.717 5.267 4.550 0.000 0.000 0.329 49 Y C 0.808 176.673 175.900 -0.058 0.000 1.154 49 Y CA -0.459 57.627 58.100 -0.024 0.000 1.192 49 Y CB 2.077 40.525 38.460 -0.021 0.000 1.275 49 Y HN 0.541 nan 8.280 nan 0.000 0.491 50 S N 0.238 115.947 115.700 0.014 0.000 2.651 50 S HA 0.785 5.255 4.470 0.000 0.000 0.279 50 S C -1.365 173.125 174.600 -0.183 0.000 1.148 50 S CA -0.923 57.243 58.200 -0.056 0.000 0.837 50 S CB 1.510 64.684 63.200 -0.042 0.000 1.138 50 S HN 0.469 nan 8.310 nan 0.000 0.478 51 I N 1.830 122.346 120.570 -0.089 0.000 2.382 51 I HA 0.378 4.548 4.170 0.000 0.000 0.286 51 I C -0.416 175.720 176.117 0.032 0.000 1.002 51 I CA -0.452 60.814 61.300 -0.057 0.000 1.135 51 I CB 1.971 39.977 38.000 0.010 0.000 1.288 51 I HN 0.561 nan 8.210 nan 0.000 0.448 52 S N 6.380 122.148 115.700 0.115 0.000 2.480 52 S HA 0.497 4.967 4.470 0.000 0.000 0.286 52 S C -0.431 174.358 174.600 0.314 0.000 1.180 52 S CA -0.793 57.594 58.200 0.312 0.000 1.075 52 S CB 1.003 64.542 63.200 0.564 0.000 0.996 52 S HN 0.445 nan 8.310 nan 0.000 0.487 53 K N 1.982 122.569 120.400 0.311 0.000 2.316 53 K HA 0.701 5.021 4.320 0.000 0.000 0.251 53 K C -1.107 175.727 176.600 0.389 0.000 0.934 53 K CA -0.849 55.567 56.287 0.215 0.000 0.802 53 K CB 2.034 34.635 32.500 0.169 0.000 1.171 53 K HN 0.754 nan 8.250 nan 0.000 0.426 54 W N 0.654 121.993 121.300 0.064 0.000 2.989 54 W HA 0.384 5.044 4.660 0.000 0.000 0.344 54 W C -1.480 175.012 176.519 -0.045 0.000 1.233 54 W CA -0.787 56.570 57.345 0.021 0.000 1.187 54 W CB 0.542 30.006 29.460 0.007 0.000 1.443 54 W HN 0.658 nan 8.180 nan 0.000 0.573 55 E N 1.510 121.824 120.200 0.191 0.000 2.404 55 E HA 0.887 5.237 4.350 0.000 0.000 0.264 55 E C -1.370 175.240 176.600 0.017 0.000 0.946 55 E CA -1.577 54.761 56.400 -0.104 0.000 0.806 55 E CB 2.266 31.760 29.700 -0.343 0.000 1.334 55 E HN 0.975 nan 8.360 nan 0.000 0.429 56 A N 0.622 123.367 122.820 -0.124 0.000 2.488 56 A HA 0.501 4.821 4.320 0.000 0.000 0.295 56 A C -1.027 176.488 177.584 -0.114 0.000 1.045 56 A CA -0.673 51.327 52.037 -0.061 0.000 0.703 56 A CB 2.061 21.049 19.000 -0.019 0.000 1.271 56 A HN 0.378 nan 8.150 nan 0.000 0.400 57 S N 0.824 116.478 115.700 -0.077 0.000 2.562 57 S HA 0.608 5.078 4.470 0.000 0.000 0.275 57 S C 0.859 175.427 174.600 -0.054 0.000 1.281 57 S CA 0.261 58.417 58.200 -0.073 0.000 1.045 57 S CB 0.515 63.685 63.200 -0.051 0.000 0.962 57 S HN 1.684 nan 8.310 nan 0.000 0.503 58 S N 3.447 119.118 115.700 -0.048 0.000 2.624 58 S HA 0.387 4.857 4.470 0.000 0.000 0.263 58 S C -0.689 173.897 174.600 -0.024 0.000 1.287 58 S CA -0.606 57.575 58.200 -0.032 0.000 0.990 58 S CB 0.425 63.612 63.200 -0.022 0.000 0.950 58 S HN 0.696 nan 8.310 nan 0.000 0.561 59 D N 0.579 120.968 120.400 -0.018 0.000 2.269 59 D HA 0.538 5.178 4.640 0.000 0.000 0.244 59 D C 0.230 176.523 176.300 -0.012 0.000 0.992 59 D CA -0.294 53.697 54.000 -0.014 0.000 0.894 59 D CB 1.715 42.507 40.800 -0.013 0.000 1.248 59 D HN 0.877 nan 8.370 nan 0.000 0.468 60 A N 1.419 124.232 122.820 -0.012 0.000 2.613 60 A HA 0.182 4.502 4.320 0.000 0.000 0.230 60 A C 0.146 177.720 177.584 -0.016 0.000 1.051 60 A CA 0.445 52.474 52.037 -0.014 0.000 0.754 60 A CB 0.044 19.037 19.000 -0.012 0.000 0.979 60 A HN 0.630 nan 8.150 nan 0.000 0.510 61 I N 1.425 121.980 120.570 -0.025 0.000 2.571 61 I HA 0.460 4.630 4.170 0.000 0.000 0.289 61 I C 0.220 176.305 176.117 -0.054 0.000 1.115 61 I CA -0.328 60.952 61.300 -0.034 0.000 1.045 61 I CB 2.105 40.082 38.000 -0.039 0.000 1.238 61 I HN 0.875 nan 8.210 nan 0.000 0.424 62 T N 4.135 118.659 114.554 -0.050 0.000 2.913 62 T HA 0.676 5.026 4.350 0.000 0.000 0.287 62 T C 0.604 175.247 174.700 -0.094 0.000 1.008 62 T CA -0.315 61.752 62.100 -0.056 0.000 1.067 62 T CB 1.419 70.268 68.868 -0.032 0.000 0.996 62 T HN 0.887 nan 8.240 nan 0.000 0.513 63 A N 2.912 125.678 122.820 -0.090 0.000 2.616 63 A HA 0.220 4.540 4.320 0.000 0.000 0.234 63 A C 1.370 178.875 177.584 -0.132 0.000 1.024 63 A CA 0.090 52.055 52.037 -0.119 0.000 0.758 63 A CB -0.480 18.479 19.000 -0.068 0.000 0.939 63 A HN 1.012 nan 8.150 nan 0.000 0.510 64 K N -1.493 118.767 120.400 -0.232 0.000 3.445 64 K HA -0.273 4.047 4.320 0.000 0.000 0.316 64 K C 0.627 177.191 176.600 -0.060 0.000 1.278 64 K CA 1.594 57.802 56.287 -0.131 0.000 0.976 64 K CB -2.820 29.707 32.500 0.046 0.000 1.238 64 K HN 1.620 nan 8.250 nan 0.000 0.430 65 A N 0.871 123.616 122.820 -0.125 0.000 2.327 65 A HA 0.503 4.823 4.320 0.000 0.000 0.255 65 A C 0.267 177.881 177.584 0.049 0.000 1.099 65 A CA 0.551 52.582 52.037 -0.010 0.000 0.801 65 A CB 0.473 19.461 19.000 -0.020 0.000 1.062 65 A HN 0.175 nan 8.150 nan 0.000 0.496 66 T N 2.151 116.794 114.554 0.149 0.000 3.089 66 T HA 0.280 4.630 4.350 0.000 0.000 0.340 66 T C -0.730 174.107 174.700 0.229 0.000 1.008 66 T CA -0.596 61.662 62.100 0.264 0.000 1.096 66 T CB 0.164 69.260 68.868 0.379 0.000 1.024 66 T HN 0.645 nan 8.240 nan 0.000 0.477 67 N N 1.853 120.653 118.700 0.168 0.000 2.399 67 N HA 0.614 5.354 4.740 0.000 0.000 0.250 67 N C -0.130 175.442 175.510 0.104 0.000 1.272 67 N CA -0.562 52.553 53.050 0.107 0.000 0.928 67 N CB 0.609 39.126 38.487 0.051 0.000 1.158 67 N HN 0.736 nan 8.380 nan 0.000 0.463 68 A N 1.334 124.154 122.820 -0.000 0.000 2.943 68 A HA 0.307 4.627 4.320 0.000 0.000 0.327 68 A C 0.104 177.562 177.584 -0.209 0.000 1.141 68 A CA -0.740 51.175 52.037 -0.204 0.000 0.773 68 A CB -0.266 18.620 19.000 -0.189 0.000 1.143 68 A HN 0.629 nan 8.150 nan 0.000 0.463 69 M N 0.667 120.160 119.600 -0.179 0.000 2.202 69 M HA 0.619 5.099 4.480 0.000 0.000 0.316 69 M C 0.145 176.344 176.300 -0.169 0.000 1.138 69 M CA -0.053 55.169 55.300 -0.131 0.000 1.151 69 M CB 0.607 33.156 32.600 -0.086 0.000 1.422 69 M HN 0.524 nan 8.290 nan 0.000 0.471 70 S N 0.740 116.373 115.700 -0.112 0.000 2.621 70 S HA 0.724 5.194 4.470 0.000 0.000 0.302 70 S C -0.421 174.146 174.600 -0.054 0.000 1.093 70 S CA -0.977 57.161 58.200 -0.104 0.000 1.017 70 S CB 1.344 64.492 63.200 -0.086 0.000 1.077 70 S HN 0.550 nan 8.310 nan 0.000 0.517 71 I N 2.052 122.597 120.570 -0.042 0.000 2.588 71 I HA 0.264 4.434 4.170 0.000 0.000 0.283 71 I C 0.374 176.501 176.117 0.016 0.000 1.119 71 I CA 0.700 62.025 61.300 0.041 0.000 1.419 71 I CB 0.686 38.710 38.000 0.040 0.000 1.394 71 I HN 0.709 nan 8.210 nan 0.000 0.562 72 T N 7.066 121.638 114.554 0.030 0.000 2.864 72 T HA 0.479 4.829 4.350 0.000 0.000 0.299 72 T C -0.218 174.262 174.700 -0.366 0.000 1.011 72 T CA -0.631 61.394 62.100 -0.125 0.000 0.975 72 T CB 0.612 69.409 68.868 -0.118 0.000 0.962 72 T HN 0.081 nan 8.240 nan 0.000 0.448 73 L N 4.639 125.627 121.223 -0.391 0.000 2.483 73 L HA 0.312 4.652 4.340 0.000 0.000 0.275 73 L C -1.942 174.537 176.870 -0.652 0.000 1.220 73 L CA -1.324 53.126 54.840 -0.649 0.000 0.833 73 L CB -0.459 41.366 42.059 -0.391 0.000 1.102 73 L HN 0.378 nan 8.230 nan 0.000 0.490 74 P HA 0.052 nan 4.420 nan 0.000 0.275 74 P C 0.629 177.789 177.300 -0.233 0.000 1.228 74 P CA -0.244 62.589 63.100 -0.446 0.000 0.786 74 P CB 0.442 31.919 31.700 -0.371 0.000 0.927 75 H N 2.849 121.803 119.070 -0.194 0.000 2.292 75 H HA -0.238 4.318 4.556 0.000 0.000 0.292 75 H C 0.961 176.222 175.328 -0.113 0.000 1.100 75 H CA 2.436 58.403 56.048 -0.134 0.000 1.238 75 H CB -0.051 29.656 29.762 -0.092 0.000 1.355 75 H HN 0.451 nan 8.280 nan 0.000 0.484 76 E N 0.384 120.641 120.200 0.095 0.000 2.273 76 E HA -0.116 4.234 4.350 0.000 0.000 0.198 76 E C 2.233 178.805 176.600 -0.047 0.000 1.002 76 E CA 0.851 57.285 56.400 0.056 0.000 0.828 76 E CB -0.219 29.510 29.700 0.049 0.000 0.747 76 E HN 0.505 nan 8.360 nan 0.000 0.491 77 L N -0.147 121.001 121.223 -0.124 0.000 2.640 77 L HA 0.164 4.504 4.340 0.000 0.000 0.230 77 L C 1.305 178.054 176.870 -0.201 0.000 1.123 77 L CA 0.028 54.764 54.840 -0.173 0.000 0.900 77 L CB 0.285 42.216 42.059 -0.213 0.000 1.146 77 L HN -0.006 nan 8.230 nan 0.000 0.484 78 S N -0.392 115.166 115.700 -0.238 0.000 2.522 78 S HA -0.027 4.443 4.470 0.000 0.000 0.227 78 S C 1.177 175.657 174.600 -0.198 0.000 0.986 78 S CA 0.235 58.284 58.200 -0.252 0.000 0.929 78 S CB -0.127 62.858 63.200 -0.359 0.000 0.769 78 S HN 0.572 nan 8.310 nan 0.000 0.529 79 S N 1.401 117.002 115.700 -0.164 0.000 2.576 79 S HA 0.165 4.635 4.470 0.000 0.000 0.272 79 S C 0.894 175.435 174.600 -0.099 0.000 1.352 79 S CA -0.399 57.732 58.200 -0.114 0.000 1.021 79 S CB 0.670 63.823 63.200 -0.079 0.000 0.887 79 S HN 0.088 nan 8.310 nan 0.000 0.542 80 E N 1.065 121.219 120.200 -0.077 0.000 2.072 80 E HA -0.065 4.285 4.350 0.000 0.000 0.191 80 E C 1.875 178.437 176.600 -0.065 0.000 0.985 80 E CA 1.316 57.676 56.400 -0.067 0.000 0.801 80 E CB -0.294 29.376 29.700 -0.051 0.000 0.750 80 E HN 0.763 nan 8.360 nan 0.000 0.452 81 K N 0.623 120.986 120.400 -0.060 0.000 2.063 81 K HA -0.122 4.198 4.320 0.000 0.000 0.208 81 K C 1.492 178.044 176.600 -0.079 0.000 1.048 81 K CA 1.622 57.873 56.287 -0.060 0.000 0.928 81 K CB -0.150 32.319 32.500 -0.051 0.000 0.713 81 K HN 0.069 nan 8.250 nan 0.000 0.442 82 N N 0.380 119.024 118.700 -0.095 0.000 2.251 82 N HA -0.050 4.690 4.740 0.000 0.000 0.181 82 N C 1.049 176.479 175.510 -0.134 0.000 1.019 82 N CA 0.849 53.823 53.050 -0.126 0.000 0.862 82 N CB -0.075 38.328 38.487 -0.141 0.000 0.992 82 N HN 0.204 nan 8.380 nan 0.000 0.429 83 K N 1.004 121.333 120.400 -0.117 0.000 2.589 83 K HA -0.086 4.234 4.320 0.000 0.000 0.195 83 K C 0.437 176.989 176.600 -0.079 0.000 1.042 83 K CA 0.767 56.992 56.287 -0.105 0.000 0.940 83 K CB 0.011 32.455 32.500 -0.093 0.000 0.776 83 K HN 0.376 nan 8.250 nan 0.000 0.487 84 E N 0.068 120.222 120.200 -0.077 0.000 2.583 84 E HA 0.120 4.470 4.350 0.000 0.000 0.213 84 E C -0.511 176.058 176.600 -0.052 0.000 0.989 84 E CA -0.220 56.148 56.400 -0.053 0.000 0.991 84 E CB 0.521 30.194 29.700 -0.046 0.000 1.040 84 E HN 0.144 nan 8.360 nan 0.000 0.481 85 L N 2.280 123.456 121.223 -0.079 0.000 2.410 85 L HA 0.144 4.484 4.340 0.000 0.000 0.273 85 L C 0.498 177.361 176.870 -0.011 0.000 1.152 85 L CA 0.022 54.817 54.840 -0.075 0.000 0.855 85 L CB 0.461 42.435 42.059 -0.141 0.000 1.129 85 L HN -0.138 nan 8.230 nan 0.000 0.463 86 K N 2.464 122.879 120.400 0.024 0.000 2.350 86 K HA 0.277 4.597 4.320 0.000 0.000 0.279 86 K C -0.500 176.249 176.600 0.249 0.000 1.027 86 K CA -0.479 55.876 56.287 0.115 0.000 0.969 86 K CB 1.407 33.982 32.500 0.124 0.000 0.954 86 K HN 0.283 nan 8.250 nan 0.000 0.474 87 V N 2.107 122.168 119.914 0.245 0.000 2.785 87 V HA 0.219 4.339 4.120 0.000 0.000 0.300 87 V C 1.044 177.303 176.094 0.276 0.000 1.062 87 V CA 0.112 62.589 62.300 0.294 0.000 1.029 87 V CB 1.527 33.486 31.823 0.227 0.000 1.024 87 V HN 1.080 nan 8.190 nan 0.000 0.477 88 G N 3.401 112.327 108.800 0.211 0.000 2.694 88 G HA2 0.302 4.262 3.960 0.000 0.000 0.212 88 G HA3 0.302 4.262 3.960 0.000 0.000 0.212 88 G C 0.107 175.048 174.900 0.068 0.000 2.030 88 G CA -0.523 44.591 45.100 0.022 0.000 0.731 88 G HN 0.533 nan 8.290 nan 0.000 0.795 89 R N -0.953 119.572 120.500 0.042 0.000 2.573 89 R HA 0.666 5.006 4.340 0.000 0.000 0.272 89 R C -1.330 175.068 176.300 0.163 0.000 1.009 89 R CA -0.425 55.732 56.100 0.096 0.000 1.059 89 R CB 2.186 32.510 30.300 0.039 0.000 1.112 89 R HN 0.167 nan 8.270 nan 0.000 0.517 90 V N 2.826 122.888 119.914 0.246 0.000 2.623 90 V HA 0.338 4.458 4.120 0.000 0.000 0.304 90 V C -1.202 175.073 176.094 0.301 0.000 1.054 90 V CA -0.828 61.623 62.300 0.252 0.000 0.882 90 V CB 1.878 33.884 31.823 0.304 0.000 1.002 90 V HN 0.465 nan 8.190 nan 0.000 0.424 91 L N 5.491 126.831 121.223 0.195 0.000 2.346 91 L HA 0.823 5.163 4.340 0.000 0.000 0.274 91 L C -1.096 175.904 176.870 0.217 0.000 1.007 91 L CA -0.320 54.648 54.840 0.214 0.000 0.818 91 L CB 1.711 43.871 42.059 0.169 0.000 1.284 91 L HN 0.688 nan 8.230 nan 0.000 0.424 92 L N 5.387 126.772 121.223 0.271 0.000 2.438 92 L HA 0.652 4.992 4.340 0.000 0.000 0.270 92 L C -1.775 175.282 176.870 0.312 0.000 0.972 92 L CA -0.307 54.659 54.840 0.211 0.000 0.831 92 L CB 1.313 43.502 42.059 0.217 0.000 1.273 92 L HN 0.862 nan 8.230 nan 0.000 0.405 93 W N 4.373 125.724 121.300 0.085 0.000 3.029 93 W HA 0.653 5.313 4.660 0.000 0.000 0.339 93 W C -2.408 174.198 176.519 0.146 0.000 1.198 93 W CA -1.188 56.211 57.345 0.089 0.000 1.148 93 W CB 1.140 30.625 29.460 0.041 0.000 1.451 93 W HN 0.310 nan 8.180 nan 0.000 0.564 94 L N 1.846 123.292 121.223 0.371 0.000 2.334 94 L HA 0.779 5.119 4.340 0.000 0.000 0.276 94 L C 0.452 177.512 176.870 0.317 0.000 1.014 94 L CA -0.870 54.096 54.840 0.210 0.000 0.815 94 L CB 1.959 44.118 42.059 0.166 0.000 1.268 94 L HN 0.683 nan 8.230 nan 0.000 0.428 95 G N 3.680 112.595 108.800 0.192 0.000 2.533 95 G HA2 0.668 4.628 3.960 0.000 0.000 0.310 95 G HA3 0.668 4.628 3.960 0.000 0.000 0.310 95 G C -0.788 174.189 174.900 0.129 0.000 1.266 95 G CA -0.349 44.894 45.100 0.237 0.000 0.967 95 G HN 0.344 nan 8.290 nan 0.000 0.493 96 L N 2.132 123.429 121.223 0.124 0.000 2.322 96 L HA 0.529 4.869 4.340 0.000 0.000 0.269 96 L C -0.159 176.753 176.870 0.069 0.000 1.012 96 L CA -1.371 53.517 54.840 0.079 0.000 0.815 96 L CB 1.708 43.811 42.059 0.074 0.000 1.295 96 L HN 0.100 nan 8.230 nan 0.000 0.438 97 L N 2.048 123.300 121.223 0.048 0.000 2.426 97 L HA 0.151 4.491 4.340 0.000 0.000 0.271 97 L C -1.253 175.640 176.870 0.040 0.000 1.169 97 L CA -1.210 53.654 54.840 0.041 0.000 0.836 97 L CB 0.363 42.438 42.059 0.028 0.000 1.112 97 L HN 0.361 nan 8.230 nan 0.000 0.465 98 P HA -0.164 nan 4.420 nan 0.000 0.216 98 P C 1.664 178.980 177.300 0.027 0.000 1.150 98 P CA 1.506 64.626 63.100 0.034 0.000 0.843 98 P CB 0.283 32.000 31.700 0.029 0.000 0.787 99 S N -1.087 114.626 115.700 0.023 0.000 2.368 99 S HA -0.081 4.389 4.470 0.000 0.000 0.225 99 S C 1.059 175.669 174.600 0.016 0.000 1.030 99 S CA 0.420 58.630 58.200 0.017 0.000 0.999 99 S CB -1.744 61.464 63.200 0.014 0.000 0.844 99 S HN -0.078 nan 8.310 nan 0.000 0.459 100 V N 3.288 123.213 119.914 0.018 0.000 2.707 100 V HA 0.208 4.328 4.120 0.000 0.000 0.291 100 V C 0.859 176.962 176.094 0.016 0.000 1.002 100 V CA 0.385 62.694 62.300 0.016 0.000 1.200 100 V CB -1.857 29.980 31.823 0.022 0.000 0.854 100 V HN 0.703 nan 8.190 nan 0.000 0.462 101 A N 4.747 127.572 122.820 0.008 0.000 2.269 101 A HA 0.982 5.302 4.320 0.000 0.000 0.327 101 A C 0.742 178.329 177.584 0.005 0.000 1.112 101 A CA 0.240 52.282 52.037 0.009 0.000 0.865 101 A CB 1.192 20.195 19.000 0.005 0.000 1.227 101 A HN 2.134 nan 8.150 nan 0.000 0.498 102 G N -0.362 108.444 108.800 0.009 0.000 2.548 102 G HA2 0.062 4.022 3.960 0.000 0.000 0.208 102 G HA3 0.062 4.022 3.960 0.000 0.000 0.208 102 G C -0.316 174.600 174.900 0.026 0.000 1.308 102 G CA -0.004 45.101 45.100 0.008 0.000 0.924 102 G HN 1.060 nan 8.290 nan 0.000 0.540 103 R N -0.341 120.182 120.500 0.039 0.000 2.480 103 R HA 0.647 4.987 4.340 0.000 0.000 0.306 103 R C -0.496 175.867 176.300 0.104 0.000 0.958 103 R CA -0.929 55.219 56.100 0.079 0.000 0.861 103 R CB 0.752 31.117 30.300 0.108 0.000 1.171 103 R HN 0.498 nan 8.270 nan 0.000 0.445 104 I N 3.469 124.106 120.570 0.112 0.000 2.493 104 I HA 0.460 4.630 4.170 0.000 0.000 0.298 104 I C -0.314 175.918 176.117 0.193 0.000 0.998 104 I CA -0.771 60.614 61.300 0.141 0.000 1.137 104 I CB 1.691 39.753 38.000 0.104 0.000 1.310 104 I HN 0.593 nan 8.210 nan 0.000 0.445 105 K N 3.520 124.080 120.400 0.267 0.000 2.469 105 K HA 0.917 5.237 4.320 0.000 0.000 0.254 105 K C -1.184 175.698 176.600 0.471 0.000 0.939 105 K CA -0.718 55.746 56.287 0.294 0.000 0.812 105 K CB 3.276 35.840 32.500 0.107 0.000 1.301 105 K HN 0.788 nan 8.250 nan 0.000 0.433 106 A N 0.698 123.814 122.820 0.493 0.000 2.609 106 A HA 0.876 5.196 4.320 0.000 0.000 0.291 106 A C -1.344 176.396 177.584 0.260 0.000 1.096 106 A CA -0.688 51.590 52.037 0.402 0.000 0.684 106 A CB 1.017 20.160 19.000 0.239 0.000 1.282 106 A HN 1.068 nan 8.150 nan 0.000 0.412 107 C N -1.440 117.924 119.300 0.107 0.000 3.231 107 C HA 0.748 5.208 4.460 0.000 0.000 0.343 107 C C -1.516 173.526 174.990 0.087 0.000 1.349 107 C CA -0.650 58.435 59.018 0.112 0.000 1.209 107 C CB 0.528 28.221 27.740 -0.079 0.000 1.475 107 C HN 1.139 nan 8.230 nan 0.000 0.460 108 V N 1.744 121.718 119.914 0.100 0.000 2.448 108 V HA 0.921 5.041 4.120 0.000 0.000 0.295 108 V C 0.526 176.652 176.094 0.053 0.000 1.025 108 V CA 0.808 63.075 62.300 -0.055 0.000 0.859 108 V CB 0.978 32.596 31.823 -0.343 0.000 0.988 108 V HN 1.751 nan 8.190 nan 0.000 0.431 109 A N 3.868 126.769 122.820 0.135 0.000 2.581 109 A HA 0.753 5.073 4.320 0.000 0.000 0.290 109 A C -0.786 176.912 177.584 0.191 0.000 1.119 109 A CA -0.828 51.312 52.037 0.171 0.000 0.670 109 A CB 1.142 20.193 19.000 0.086 0.000 1.280 109 A HN 0.694 nan 8.150 nan 0.000 0.425 110 E N 0.863 121.153 120.200 0.151 0.000 2.392 110 E HA 0.231 4.581 4.350 0.000 0.000 0.259 110 E C -0.714 175.985 176.600 0.166 0.000 1.108 110 E CA -0.464 56.010 56.400 0.123 0.000 0.916 110 E CB 0.454 30.207 29.700 0.088 0.000 0.989 110 E HN 0.431 nan 8.360 nan 0.000 0.432 111 K N 1.942 122.426 120.400 0.140 0.000 2.511 111 K HA -0.138 4.182 4.320 0.000 0.000 0.277 111 K C -0.146 176.542 176.600 0.145 0.000 1.025 111 K CA 0.706 57.099 56.287 0.177 0.000 1.112 111 K CB 0.162 32.717 32.500 0.093 0.000 0.859 111 K HN 0.264 nan 8.250 nan 0.000 0.485 112 Q N 1.576 121.487 119.800 0.185 0.000 2.266 112 Q HA 0.394 4.734 4.340 0.000 0.000 0.261 112 Q C 0.393 176.423 176.000 0.050 0.000 0.985 112 Q CA -0.027 55.794 55.803 0.031 0.000 0.873 112 Q CB 1.823 30.452 28.738 -0.182 0.000 1.306 112 Q HN 0.649 nan 8.270 nan 0.000 0.447 113 A N 2.667 125.499 122.820 0.020 0.000 1.898 113 A HA -0.084 4.236 4.320 0.000 0.000 0.216 113 A C 0.417 178.019 177.584 0.030 0.000 1.181 113 A CA 1.239 53.293 52.037 0.027 0.000 0.620 113 A CB 0.043 19.052 19.000 0.015 0.000 0.819 113 A HN 0.572 nan 8.150 nan 0.000 0.442 114 Q N -1.793 118.010 119.800 0.006 0.000 2.339 114 Q HA 0.686 5.026 4.340 0.000 0.000 0.268 114 Q C 0.577 176.563 176.000 -0.024 0.000 1.027 114 Q CA 0.302 56.111 55.803 0.011 0.000 0.759 114 Q CB 1.452 30.193 28.738 0.006 0.000 1.244 114 Q HN 0.306 nan 8.270 nan 0.000 0.464 115 A N 3.782 126.627 122.820 0.042 0.000 1.859 115 A HA -0.269 4.051 4.320 0.000 0.000 0.218 115 A C 1.564 179.147 177.584 -0.001 0.000 1.209 115 A CA 1.952 54.013 52.037 0.039 0.000 0.639 115 A CB -0.514 18.647 19.000 0.267 0.000 0.835 115 A HN 0.864 nan 8.150 nan 0.000 0.450 116 E N -0.582 119.681 120.200 0.105 0.000 2.136 116 E HA -0.323 4.027 4.350 0.000 0.000 0.208 116 E C 2.268 178.939 176.600 0.117 0.000 1.035 116 E CA 1.618 58.095 56.400 0.129 0.000 0.838 116 E CB -0.620 29.121 29.700 0.068 0.000 0.748 116 E HN 0.647 nan 8.360 nan 0.000 0.459 117 A N 1.138 123.963 122.820 0.008 0.000 2.076 117 A HA -0.093 4.227 4.320 0.000 0.000 0.220 117 A C 2.414 179.948 177.584 -0.083 0.000 1.160 117 A CA 1.829 53.851 52.037 -0.025 0.000 0.653 117 A CB -0.480 18.491 19.000 -0.048 0.000 0.801 117 A HN 0.305 nan 8.150 nan 0.000 0.455 118 A N -0.532 122.133 122.820 -0.258 0.000 1.917 118 A HA -0.143 4.177 4.320 0.000 0.000 0.219 118 A C 1.803 179.217 177.584 -0.284 0.000 1.182 118 A CA 1.697 53.468 52.037 -0.443 0.000 0.633 118 A CB -0.894 17.496 19.000 -1.016 0.000 0.819 118 A HN 0.532 nan 8.150 nan 0.000 0.448 119 F N 0.018 119.906 119.950 -0.105 0.000 2.494 119 F HA -0.116 4.411 4.527 0.000 0.000 0.298 119 F C 2.515 178.289 175.800 -0.044 0.000 1.106 119 F CA 1.412 59.383 58.000 -0.048 0.000 1.452 119 F CB -0.231 38.727 39.000 -0.070 0.000 1.085 119 F HN 0.342 nan 8.300 nan 0.000 0.569 120 Q N -0.480 119.371 119.800 0.084 0.000 2.398 120 Q HA 0.014 4.354 4.340 0.000 0.000 0.204 120 Q C 1.898 177.906 176.000 0.013 0.000 0.932 120 Q CA 1.113 56.940 55.803 0.041 0.000 0.916 120 Q CB 0.382 29.132 28.738 0.020 0.000 1.024 120 Q HN 0.496 nan 8.270 nan 0.000 0.504 121 V N -4.465 115.445 119.914 -0.008 0.000 3.612 121 V HA 0.437 4.557 4.120 0.000 0.000 0.268 121 V C 0.782 176.877 176.094 0.001 0.000 1.365 121 V CA -0.124 62.170 62.300 -0.010 0.000 1.044 121 V CB 0.008 31.818 31.823 -0.022 0.000 0.820 121 V HN 0.047 nan 8.190 nan 0.000 0.444 122 A N 1.082 123.901 122.820 -0.002 0.000 2.540 122 A HA 0.454 4.774 4.320 0.000 0.000 0.239 122 A C 0.894 178.524 177.584 0.077 0.000 1.061 122 A CA 0.073 52.146 52.037 0.060 0.000 0.758 122 A CB -0.010 19.009 19.000 0.032 0.000 0.991 122 A HN 0.538 nan 8.150 nan 0.000 0.502 123 L N 0.907 122.204 121.223 0.125 0.000 2.599 123 L HA 0.270 4.610 4.340 0.000 0.000 0.230 123 L C 0.930 177.752 176.870 -0.079 0.000 1.141 123 L CA 0.843 55.700 54.840 0.029 0.000 0.877 123 L CB -0.813 41.256 42.059 0.016 0.000 1.009 123 L HN 0.851 nan 8.230 nan 0.000 0.447 124 A N -0.598 122.167 122.820 -0.091 0.000 2.590 124 A HA 0.645 4.965 4.320 0.000 0.000 0.296 124 A C -1.350 176.183 177.584 -0.084 0.000 1.050 124 A CA -0.424 51.459 52.037 -0.256 0.000 0.697 124 A CB 1.449 20.009 19.000 -0.733 0.000 1.277 124 A HN -0.203 nan 8.150 nan 0.000 0.411 125 V N 0.819 120.723 119.914 -0.016 0.000 2.686 125 V HA 0.735 4.855 4.120 0.000 0.000 0.306 125 V C 0.408 176.567 176.094 0.110 0.000 1.065 125 V CA -0.206 62.160 62.300 0.110 0.000 0.894 125 V CB 1.832 33.773 31.823 0.197 0.000 1.004 125 V HN 1.779 nan 8.190 nan 0.000 0.424 126 A N 2.753 125.671 122.820 0.164 0.000 2.309 126 A HA 0.640 4.960 4.320 0.000 0.000 0.290 126 A C -0.422 177.264 177.584 0.171 0.000 1.206 126 A CA -0.049 52.081 52.037 0.156 0.000 0.850 126 A CB 0.229 19.340 19.000 0.185 0.000 1.118 126 A HN 0.785 nan 8.150 nan 0.000 0.523 127 D N 2.238 122.715 120.400 0.128 0.000 2.549 127 D HA 0.228 4.868 4.640 0.000 0.000 0.251 127 D C 1.233 177.590 176.300 0.095 0.000 1.153 127 D CA 0.224 54.292 54.000 0.114 0.000 0.861 127 D CB 1.614 42.463 40.800 0.082 0.000 1.207 127 D HN 0.416 nan 8.370 nan 0.000 0.543 128 S N 1.872 117.633 115.700 0.102 0.000 2.465 128 S HA -0.210 4.260 4.470 0.000 0.000 0.241 128 S C 1.639 176.277 174.600 0.063 0.000 1.000 128 S CA 1.437 59.689 58.200 0.086 0.000 0.964 128 S CB -0.298 62.954 63.200 0.087 0.000 0.763 128 S HN 0.392 nan 8.310 nan 0.000 0.512 129 S N 0.458 116.191 115.700 0.056 0.000 2.562 129 S HA 0.215 4.685 4.470 0.000 0.000 0.221 129 S C 0.671 175.290 174.600 0.031 0.000 0.975 129 S CA -0.424 57.800 58.200 0.040 0.000 0.918 129 S CB -0.134 63.086 63.200 0.034 0.000 0.772 129 S HN 0.294 nan 8.310 nan 0.000 0.531 130 K N 1.379 121.799 120.400 0.034 0.000 2.109 130 K HA 0.351 4.671 4.320 0.000 0.000 0.243 130 K C 0.985 177.597 176.600 0.020 0.000 1.006 130 K CA -0.628 55.673 56.287 0.024 0.000 0.917 130 K CB 0.399 32.913 32.500 0.024 0.000 1.081 130 K HN 0.020 nan 8.250 nan 0.000 0.468 131 E N 0.435 120.641 120.200 0.009 0.000 2.051 131 E HA -0.069 4.281 4.350 0.000 0.000 0.192 131 E C 0.234 176.834 176.600 -0.000 0.000 0.991 131 E CA 1.085 57.486 56.400 0.002 0.000 0.799 131 E CB 0.116 29.812 29.700 -0.006 0.000 0.748 131 E HN 0.208 nan 8.360 nan 0.000 0.449 132 V N 2.141 122.054 119.914 -0.001 0.000 2.328 132 V HA 0.119 4.239 4.120 0.000 0.000 0.278 132 V C 0.225 176.333 176.094 0.023 0.000 1.021 132 V CA -0.374 61.923 62.300 -0.005 0.000 0.838 132 V CB 1.660 33.471 31.823 -0.020 0.000 0.999 132 V HN -0.165 nan 8.190 nan 0.000 0.447 133 V N 5.092 125.034 119.914 0.047 0.000 2.096 133 V HA 0.691 4.811 4.120 0.000 0.000 0.259 133 V C 0.611 176.790 176.094 0.140 0.000 1.420 133 V CA 0.329 62.686 62.300 0.096 0.000 1.336 133 V CB -0.265 31.631 31.823 0.123 0.000 1.394 133 V HN 0.987 nan 8.190 nan 0.000 0.494 134 A N 2.510 125.394 122.820 0.107 0.000 2.609 134 A HA 0.968 5.288 4.320 0.000 0.000 0.291 134 A C -0.773 176.853 177.584 0.070 0.000 1.096 134 A CA -0.218 51.902 52.037 0.139 0.000 0.684 134 A CB 1.861 20.922 19.000 0.100 0.000 1.282 134 A HN 0.980 nan 8.150 nan 0.000 0.412 135 A N 0.688 123.552 122.820 0.073 0.000 2.357 135 A HA 0.663 4.983 4.320 0.000 0.000 0.295 135 A C -0.740 176.756 177.584 -0.147 0.000 1.121 135 A CA -0.336 51.649 52.037 -0.086 0.000 0.742 135 A CB 0.711 19.683 19.000 -0.047 0.000 1.181 135 A HN 1.512 nan 8.150 nan 0.000 0.454 136 M N 3.425 122.886 119.600 -0.232 0.000 2.047 136 M HA 0.512 4.992 4.480 0.000 0.000 0.342 136 M C -1.925 174.218 176.300 -0.262 0.000 1.058 136 M CA -0.538 54.680 55.300 -0.136 0.000 0.991 136 M CB -0.199 32.360 32.600 -0.068 0.000 1.474 136 M HN 0.490 nan 8.290 nan 0.000 0.419 137 Y N 4.307 124.637 120.300 0.050 0.000 2.627 137 Y HA 0.236 4.786 4.550 0.000 0.000 0.347 137 Y C 1.591 177.477 175.900 -0.025 0.000 1.099 137 Y CA -0.069 58.028 58.100 -0.005 0.000 1.408 137 Y CB -0.086 38.400 38.460 0.044 0.000 1.247 137 Y HN 0.722 nan 8.280 nan 0.000 0.506 138 T N 0.558 115.119 114.554 0.012 0.000 2.746 138 T HA -0.146 4.204 4.350 0.000 0.000 0.267 138 T C 0.859 175.555 174.700 -0.007 0.000 1.039 138 T CA 1.894 63.992 62.100 -0.002 0.000 1.142 138 T CB 0.008 68.856 68.868 -0.035 0.000 0.866 138 T HN 0.641 nan 8.240 nan 0.000 0.444 139 D N -0.885 119.493 120.400 -0.037 0.000 2.490 139 D HA 0.329 4.969 4.640 0.000 0.000 0.246 139 D C 1.963 178.183 176.300 -0.133 0.000 1.196 139 D CA 0.326 54.294 54.000 -0.054 0.000 0.812 139 D CB 0.174 40.945 40.800 -0.048 0.000 1.191 139 D HN 0.274 nan 8.370 nan 0.000 0.531 140 A N 0.820 123.487 122.820 -0.255 0.000 1.940 140 A HA -0.195 4.125 4.320 0.000 0.000 0.221 140 A C 1.381 178.490 177.584 -0.792 0.000 1.190 140 A CA 1.513 53.178 52.037 -0.619 0.000 0.647 140 A CB -0.716 17.707 19.000 -0.961 0.000 0.821 140 A HN 0.249 nan 8.150 nan 0.000 0.457 141 F N -1.793 118.183 119.950 0.045 0.000 2.729 141 F HA 0.303 4.830 4.527 0.000 0.000 0.315 141 F C 0.753 176.579 175.800 0.043 0.000 1.102 141 F CA -0.647 57.368 58.000 0.025 0.000 1.204 141 F CB 0.249 39.249 39.000 0.000 0.000 1.052 141 F HN -0.005 nan 8.300 nan 0.000 0.551 142 R N 1.261 121.832 120.500 0.119 0.000 2.538 142 R HA 0.326 4.666 4.340 0.000 0.000 0.282 142 R C 1.253 177.613 176.300 0.100 0.000 1.009 142 R CA 1.487 57.647 56.100 0.100 0.000 1.063 142 R CB 0.125 30.447 30.300 0.038 0.000 0.945 142 R HN 0.538 nan 8.270 nan 0.000 0.414 143 G N 2.286 111.158 108.800 0.121 0.000 2.308 143 G HA2 -0.311 3.649 3.960 0.000 0.000 0.221 143 G HA3 -0.311 3.649 3.960 0.000 0.000 0.221 143 G C 0.261 175.225 174.900 0.106 0.000 1.032 143 G CA 0.039 45.201 45.100 0.103 0.000 0.623 143 G HN 0.952 nan 8.290 nan 0.000 0.506 144 A N 0.173 123.070 122.820 0.128 0.000 2.307 144 A HA 0.721 5.041 4.320 0.000 0.000 0.271 144 A C 0.954 178.598 177.584 0.099 0.000 1.188 144 A CA 1.758 53.864 52.037 0.114 0.000 0.810 144 A CB 0.003 19.094 19.000 0.152 0.000 1.123 144 A HN 2.025 nan 8.150 nan 0.000 0.509 145 T N -2.352 112.241 114.554 0.064 0.000 2.901 145 T HA 0.621 4.971 4.350 0.000 0.000 0.293 145 T C -0.102 174.608 174.700 0.017 0.000 1.084 145 T CA -0.818 61.307 62.100 0.042 0.000 1.008 145 T CB 0.430 69.306 68.868 0.013 0.000 1.170 145 T HN 0.517 nan 8.240 nan 0.000 0.509 146 L N 1.310 122.528 121.223 -0.008 0.000 2.483 146 L HA 0.397 4.737 4.340 0.000 0.000 0.277 146 L C 1.995 178.837 176.870 -0.047 0.000 1.248 146 L CA 1.049 55.871 54.840 -0.030 0.000 0.825 146 L CB -0.499 41.503 42.059 -0.095 0.000 1.096 146 L HN 1.247 nan 8.230 nan 0.000 0.512 147 G N 0.212 108.978 108.800 -0.057 0.000 2.579 147 G HA2 -0.334 3.626 3.960 0.000 0.000 0.222 147 G HA3 -0.334 3.626 3.960 0.000 0.000 0.222 147 G C 0.704 175.576 174.900 -0.048 0.000 1.201 147 G CA 0.441 45.504 45.100 -0.061 0.000 0.710 147 G HN 0.692 nan 8.290 nan 0.000 0.516 148 D N 1.037 121.416 120.400 -0.034 0.000 2.144 148 D HA 0.060 4.700 4.640 0.000 0.000 0.199 148 D C 2.614 178.879 176.300 -0.059 0.000 0.984 148 D CA 1.101 55.085 54.000 -0.027 0.000 0.834 148 D CB -0.282 40.519 40.800 0.001 0.000 0.955 148 D HN 0.498 nan 8.370 nan 0.000 0.465 149 L N 0.128 121.304 121.223 -0.078 0.000 2.261 149 L HA -0.142 4.198 4.340 0.000 0.000 0.216 149 L C 2.064 178.878 176.870 -0.093 0.000 1.114 149 L CA 0.559 55.322 54.840 -0.128 0.000 0.777 149 L CB -0.408 41.608 42.059 -0.070 0.000 0.910 149 L HN 0.140 nan 8.230 nan 0.000 0.440 150 L N -0.288 120.895 121.223 -0.066 0.000 2.275 150 L HA -0.130 4.210 4.340 0.000 0.000 0.215 150 L C 1.753 178.588 176.870 -0.059 0.000 1.119 150 L CA 0.716 55.519 54.840 -0.062 0.000 0.790 150 L CB -0.384 41.637 42.059 -0.063 0.000 0.919 150 L HN 0.365 nan 8.230 nan 0.000 0.443 151 N N -0.348 118.320 118.700 -0.054 0.000 2.398 151 N HA 0.167 4.907 4.740 0.000 0.000 0.188 151 N C 0.418 175.905 175.510 -0.038 0.000 1.122 151 N CA 0.336 53.364 53.050 -0.036 0.000 0.866 151 N CB 0.489 38.965 38.487 -0.019 0.000 0.970 151 N HN 0.271 nan 8.380 nan 0.000 0.462 152 L N 0.260 121.436 121.223 -0.078 0.000 2.440 152 L HA 0.365 4.705 4.340 0.000 0.000 0.262 152 L C 0.417 177.222 176.870 -0.109 0.000 1.072 152 L CA -0.614 54.170 54.840 -0.093 0.000 0.798 152 L CB 0.843 42.771 42.059 -0.217 0.000 1.307 152 L HN -0.100 nan 8.230 nan 0.000 0.475 153 Q N 0.549 120.273 119.800 -0.126 0.000 2.456 153 Q HA 0.541 4.881 4.340 0.000 0.000 0.284 153 Q C -1.400 174.401 176.000 -0.331 0.000 1.061 153 Q CA -0.687 54.950 55.803 -0.278 0.000 0.799 153 Q CB 3.307 31.765 28.738 -0.467 0.000 1.445 153 Q HN 0.456 nan 8.270 nan 0.000 0.411 154 I N 2.099 122.435 120.570 -0.390 0.000 2.354 154 I HA 0.288 4.458 4.170 0.000 0.000 0.286 154 I C -1.124 174.788 176.117 -0.343 0.000 1.007 154 I CA -0.575 60.574 61.300 -0.252 0.000 1.167 154 I CB 0.581 38.495 38.000 -0.144 0.000 1.320 154 I HN 0.441 nan 8.210 nan 0.000 0.458 155 Y N 6.501 126.779 120.300 -0.037 0.000 2.313 155 Y HA 0.462 5.012 4.550 0.000 0.000 0.332 155 Y C -0.186 175.822 175.900 0.180 0.000 1.071 155 Y CA -0.622 57.501 58.100 0.039 0.000 1.169 155 Y CB 1.228 39.651 38.460 -0.061 0.000 1.192 155 Y HN 0.374 nan 8.280 nan 0.000 0.487 156 L N 5.635 127.073 121.223 0.360 0.000 2.372 156 L HA 0.437 4.777 4.340 0.000 0.000 0.274 156 L C -1.709 175.383 176.870 0.369 0.000 0.988 156 L CA -1.109 53.938 54.840 0.345 0.000 0.833 156 L CB 0.765 42.919 42.059 0.159 0.000 1.236 156 L HN 0.598 nan 8.230 nan 0.000 0.410 157 Y N 4.580 125.020 120.300 0.234 0.000 2.446 157 Y HA 0.858 5.408 4.550 0.000 0.000 0.338 157 Y C -0.796 175.111 175.900 0.012 0.000 1.055 157 Y CA -0.459 57.673 58.100 0.054 0.000 1.101 157 Y CB 1.900 40.245 38.460 -0.192 0.000 1.221 157 Y HN 0.805 nan 8.280 nan 0.000 0.460 158 A N 2.571 124.881 122.820 -0.850 0.000 2.398 158 A HA 0.424 4.744 4.320 0.000 0.000 0.301 158 A C 0.223 177.250 177.584 -0.928 0.000 1.041 158 A CA -0.168 51.502 52.037 -0.611 0.000 0.711 158 A CB 0.935 19.771 19.000 -0.273 0.000 1.240 158 A HN 1.043 nan 8.150 nan 0.000 0.420 159 S N 1.193 116.614 115.700 -0.465 0.000 2.481 159 S HA 0.074 4.544 4.470 0.000 0.000 0.231 159 S C 0.375 174.883 174.600 -0.154 0.000 0.996 159 S CA 1.010 59.076 58.200 -0.223 0.000 0.942 159 S CB -0.190 63.036 63.200 0.043 0.000 0.768 159 S HN 0.737 nan 8.310 nan 0.000 0.520 160 E N -0.004 120.106 120.200 -0.150 0.000 2.416 160 E HA 0.661 5.011 4.350 0.000 0.000 0.273 160 E C -1.072 175.470 176.600 -0.098 0.000 0.935 160 E CA -1.100 55.245 56.400 -0.093 0.000 0.784 160 E CB 1.880 31.550 29.700 -0.050 0.000 1.301 160 E HN 0.243 nan 8.360 nan 0.000 0.454 161 A N 0.976 123.755 122.820 -0.067 0.000 2.540 161 A HA 0.325 4.645 4.320 0.000 0.000 0.239 161 A C -0.294 177.262 177.584 -0.047 0.000 1.061 161 A CA 0.073 52.077 52.037 -0.056 0.000 0.758 161 A CB 0.089 19.067 19.000 -0.037 0.000 0.991 161 A HN 0.246 nan 8.150 nan 0.000 0.502 162 V N 5.509 125.396 119.914 -0.044 0.000 2.569 162 V HA 0.323 4.443 4.120 0.000 0.000 0.301 162 V C -2.321 173.760 176.094 -0.022 0.000 1.044 162 V CA -1.325 60.956 62.300 -0.031 0.000 0.874 162 V CB 1.877 33.680 31.823 -0.034 0.000 1.002 162 V HN 0.829 nan 8.190 nan 0.000 0.424 163 P HA 0.163 nan 4.420 nan 0.000 0.270 163 P C -0.271 177.023 177.300 -0.011 0.000 1.221 163 P CA 0.163 63.256 63.100 -0.011 0.000 0.788 163 P CB 0.489 32.185 31.700 -0.007 0.000 0.904 164 A N 1.757 124.571 122.820 -0.010 0.000 2.332 164 A HA 0.298 4.618 4.320 0.000 0.000 0.258 164 A C 0.656 178.234 177.584 -0.011 0.000 1.087 164 A CA -0.095 51.935 52.037 -0.012 0.000 0.802 164 A CB -0.178 18.816 19.000 -0.011 0.000 1.042 164 A HN 0.614 nan 8.150 nan 0.000 0.489 165 K N -1.505 118.886 120.400 -0.015 0.000 3.529 165 K HA -0.261 4.059 4.320 0.000 0.000 0.313 165 K C 1.041 177.633 176.600 -0.012 0.000 1.316 165 K CA 1.555 57.832 56.287 -0.016 0.000 0.988 165 K CB -2.401 30.092 32.500 -0.012 0.000 1.252 165 K HN 1.250 nan 8.250 nan 0.000 0.438 166 A N 0.506 123.322 122.820 -0.008 0.000 2.206 166 A HA 0.243 4.563 4.320 0.000 0.000 0.211 166 A C 0.691 178.277 177.584 0.003 0.000 1.158 166 A CA 0.829 52.866 52.037 -0.000 0.000 0.761 166 A CB 0.487 19.488 19.000 0.000 0.000 0.801 166 A HN 0.043 nan 8.150 nan 0.000 0.473 167 V N 0.344 120.252 119.914 -0.009 0.000 2.623 167 V HA 0.339 4.459 4.120 0.000 0.000 0.304 167 V C -0.970 175.090 176.094 -0.055 0.000 1.054 167 V CA -0.604 61.689 62.300 -0.012 0.000 0.882 167 V CB 1.995 33.819 31.823 0.002 0.000 1.002 167 V HN 0.002 nan 8.190 nan 0.000 0.424 168 V N 5.488 125.348 119.914 -0.090 0.000 2.398 168 V HA 0.475 4.595 4.120 0.000 0.000 0.286 168 V C -0.163 175.730 176.094 -0.336 0.000 1.026 168 V CA -0.673 61.490 62.300 -0.228 0.000 0.868 168 V CB 1.943 33.595 31.823 -0.286 0.000 0.982 168 V HN 0.584 nan 8.190 nan 0.000 0.443 169 V N 5.235 124.935 119.914 -0.358 0.000 2.333 169 V HA 0.351 4.471 4.120 0.000 0.000 0.274 169 V C 0.013 175.776 176.094 -0.553 0.000 1.028 169 V CA -0.609 61.486 62.300 -0.341 0.000 0.851 169 V CB 0.491 32.205 31.823 -0.182 0.000 1.000 169 V HN 0.780 nan 8.190 nan 0.000 0.456 170 H N 4.814 123.517 119.070 -0.611 0.000 2.502 170 H HA 0.507 5.063 4.556 0.000 0.000 0.327 170 H C -0.727 174.251 175.328 -0.582 0.000 1.099 170 H CA -0.501 55.078 56.048 -0.781 0.000 1.323 170 H CB 2.280 31.035 29.762 -1.679 0.000 1.450 170 H HN 0.360 nan 8.280 nan 0.000 0.502 171 L N 3.047 123.984 121.223 -0.476 0.000 2.385 171 L HA 0.278 4.618 4.340 0.000 0.000 0.273 171 L C -0.569 175.969 176.870 -0.554 0.000 0.990 171 L CA -0.328 54.177 54.840 -0.558 0.000 0.821 171 L CB 1.757 43.266 42.059 -0.917 0.000 1.279 171 L HN 0.615 nan 8.230 nan 0.000 0.412 172 E N 4.274 124.313 120.200 -0.268 0.000 2.220 172 E HA 0.501 4.851 4.350 0.000 0.000 0.256 172 E C -1.427 175.128 176.600 -0.074 0.000 0.881 172 E CA -0.622 55.703 56.400 -0.125 0.000 0.766 172 E CB 2.322 32.060 29.700 0.063 0.000 1.187 172 E HN 0.305 nan 8.360 nan 0.000 0.419 173 V N 2.838 122.725 119.914 -0.045 0.000 2.384 173 V HA 0.200 4.320 4.120 0.000 0.000 0.287 173 V C 0.101 176.271 176.094 0.127 0.000 1.020 173 V CA -0.750 61.604 62.300 0.090 0.000 0.850 173 V CB 1.444 33.388 31.823 0.201 0.000 0.987 173 V HN 0.660 nan 8.190 nan 0.000 0.436 174 E N 5.328 125.591 120.200 0.104 0.000 2.194 174 E HA 0.474 4.824 4.350 0.000 0.000 0.284 174 E C -0.791 175.933 176.600 0.207 0.000 1.035 174 E CA -0.368 56.068 56.400 0.059 0.000 0.836 174 E CB 0.652 30.371 29.700 0.032 0.000 1.070 174 E HN 0.979 nan 8.360 nan 0.000 0.401 175 H N 0.238 119.505 119.070 0.328 0.000 2.990 175 H HA 0.394 4.950 4.556 0.000 0.000 0.343 175 H C -1.055 174.364 175.328 0.151 0.000 1.270 175 H CA -1.010 55.245 56.048 0.345 0.000 1.118 175 H CB 0.268 30.131 29.762 0.168 0.000 1.861 175 H HN 0.154 nan 8.280 nan 0.000 0.544 176 V N 1.590 121.489 119.914 -0.025 0.000 2.599 176 V HA 0.033 4.153 4.120 0.000 0.000 0.300 176 V C 1.060 177.133 176.094 -0.036 0.000 1.034 176 V CA -0.034 61.968 62.300 -0.497 0.000 1.115 176 V CB 0.118 31.669 31.823 -0.453 0.000 0.934 176 V HN 0.704 nan 8.190 nan 0.000 0.485 177 R N 6.925 127.340 120.500 -0.142 0.000 2.484 177 R HA 0.137 4.477 4.340 0.000 0.000 0.293 177 R C -2.057 174.161 176.300 -0.137 0.000 1.023 177 R CA -1.148 54.914 56.100 -0.065 0.000 1.037 177 R CB 0.467 30.707 30.300 -0.100 0.000 0.951 177 R HN 0.560 nan 8.270 nan 0.000 0.418 178 P HA -0.007 nan 4.420 nan 0.000 0.269 178 P C -0.747 176.299 177.300 -0.423 0.000 1.209 178 P CA -0.092 62.892 63.100 -0.193 0.000 0.776 178 P CB 0.808 32.439 31.700 -0.114 0.000 0.876 179 T N 0.191 114.517 114.554 -0.380 0.000 2.913 179 T HA 0.601 4.951 4.350 0.000 0.000 0.287 179 T C 0.049 174.494 174.700 -0.425 0.000 1.008 179 T CA -0.485 61.296 62.100 -0.532 0.000 1.067 179 T CB 0.184 68.907 68.868 -0.242 0.000 0.996 179 T HN 0.256 nan 8.240 nan 0.000 0.513 180 F N -0.882 119.059 119.950 -0.015 0.000 2.522 180 F HA 0.552 5.079 4.527 0.000 0.000 0.324 180 F C 0.129 175.910 175.800 -0.032 0.000 1.077 180 F CA -2.338 55.647 58.000 -0.025 0.000 0.944 180 F CB 0.149 39.128 39.000 -0.035 0.000 1.175 180 F HN 0.400 nan 8.300 nan 0.000 0.468 181 D N 1.417 121.928 120.400 0.186 0.000 2.493 181 D HA -0.008 4.632 4.640 0.000 0.000 0.240 181 D C 0.115 176.416 176.300 0.001 0.000 1.142 181 D CA 0.720 54.777 54.000 0.095 0.000 0.872 181 D CB 0.727 41.555 40.800 0.046 0.000 1.173 181 D HN 0.572 nan 8.370 nan 0.000 0.467 182 D N 2.317 122.702 120.400 -0.025 0.000 2.433 182 D HA 0.068 4.708 4.640 0.000 0.000 0.211 182 D C -0.315 175.568 176.300 -0.695 0.000 1.114 182 D CA 0.096 53.883 54.000 -0.355 0.000 0.837 182 D CB 0.424 40.954 40.800 -0.449 0.000 0.984 182 D HN 0.244 nan 8.370 nan 0.000 0.505 183 F N -0.278 119.600 119.950 -0.120 0.000 2.576 183 F HA 0.403 4.930 4.527 0.000 0.000 0.313 183 F C 0.215 175.942 175.800 -0.121 0.000 1.078 183 F CA -1.145 56.797 58.000 -0.098 0.000 0.921 183 F CB 1.154 40.150 39.000 -0.007 0.000 1.232 183 F HN -0.327 nan 8.300 nan 0.000 0.459 184 F N 0.468 120.519 119.950 0.168 0.000 2.403 184 F HA 0.321 4.848 4.527 0.000 0.000 0.320 184 F C 1.100 176.970 175.800 0.117 0.000 1.176 184 F CA -0.187 57.873 58.000 0.102 0.000 1.206 184 F CB 0.740 39.771 39.000 0.052 0.000 1.235 184 F HN 0.327 nan 8.300 nan 0.000 0.565 185 T N 3.603 118.349 114.554 0.320 0.000 2.930 185 T HA 0.091 4.441 4.350 0.000 0.000 0.306 185 T C -2.198 172.616 174.700 0.190 0.000 1.045 185 T CA -0.752 61.467 62.100 0.199 0.000 1.134 185 T CB 0.256 69.219 68.868 0.157 0.000 0.961 185 T HN 0.262 nan 8.240 nan 0.000 0.545 186 P HA 0.156 nan 4.420 nan 0.000 0.260 186 P C 0.896 178.281 177.300 0.142 0.000 1.651 186 P CA -0.260 62.915 63.100 0.124 0.000 1.139 186 P CB 0.112 31.858 31.700 0.076 0.000 1.756 187 V N 0.125 120.163 119.914 0.207 0.000 2.725 187 V HA -0.059 4.061 4.120 0.000 0.000 0.247 187 V C 1.347 177.568 176.094 0.212 0.000 1.058 187 V CA 0.792 63.207 62.300 0.192 0.000 1.080 187 V CB -1.709 30.224 31.823 0.183 0.000 0.713 187 V HN 0.122 nan 8.190 nan 0.000 0.465 188 Y N 2.620 122.923 120.300 0.005 0.000 2.572 188 Y HA 0.411 4.961 4.550 -0.000 0.000 0.340 188 Y C 1.042 176.945 175.900 0.005 0.000 1.224 188 Y CA -0.192 57.907 58.100 -0.000 0.000 1.260 188 Y CB -1.183 37.275 38.460 -0.003 0.000 1.078 188 Y HN 0.487 nan 8.280 nan 0.000 0.491 189 R N 0.000 120.587 120.500 0.145 0.000 2.786 189 R HA 0.000 4.340 4.340 0.000 0.000 0.208 189 R CA 0.000 56.149 56.100 0.082 0.000 0.921 189 R CB 0.000 30.338 30.300 0.063 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535