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 2p3i_1_A DATA FIRST_RESID 64 DATA SEQUENCE VLDGPYQPTT FNPPVDYWML LAPTAAGVVV EGTNNTDRWL ATILVEPNVT DATA SEQUENCE SETRSYTLFG TQEQITIANA SQTQWKFIDV VKTTQNGSYS QYGPLQSTPK DATA SEQUENCE LYAVMKHNGK IYTYNGETPN VTTKYYSTTN YDSVNMTAFC DFYIIPREEE DATA SEQUENCE STCTEYINNG L 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 64 V HA 0.000 nan 4.120 nan 0.000 0.244 64 V C 0.000 176.202 176.094 0.180 0.000 1.182 64 V CA 0.000 62.379 62.300 0.132 0.000 1.235 64 V CB 0.000 31.881 31.823 0.096 0.000 1.184 65 L N 3.793 125.114 121.223 0.164 0.000 2.536 65 L HA 0.437 4.780 4.340 0.005 0.000 0.282 65 L C -0.471 176.517 176.870 0.197 0.000 1.174 65 L CA 0.745 55.689 54.840 0.174 0.000 0.989 65 L CB -0.635 41.461 42.059 0.060 0.000 1.311 65 L HN 0.602 nan 8.230 nan 0.000 0.455 66 D N 3.668 124.230 120.400 0.270 0.000 2.359 66 D HA 0.649 5.292 4.640 0.005 0.000 0.230 66 D C 0.195 176.637 176.300 0.237 0.000 1.118 66 D CA 0.661 54.807 54.000 0.244 0.000 0.844 66 D CB 0.775 41.754 40.800 0.299 0.000 1.059 66 D HN 0.682 nan 8.370 nan 0.000 0.493 67 G N 3.263 112.008 108.800 -0.092 0.000 2.350 67 G HA2 0.153 4.116 3.960 0.005 0.000 0.282 67 G HA3 0.153 4.116 3.960 0.005 0.000 0.282 67 G C -2.878 171.772 174.900 -0.417 0.000 1.314 67 G CA -0.853 43.888 45.100 -0.599 0.000 0.915 67 G HN 0.447 nan 8.290 nan 0.000 0.499 68 P HA 0.551 nan 4.420 nan 0.000 0.282 68 P C -1.450 175.260 177.300 -0.985 0.000 1.249 68 P CA -0.132 62.306 63.100 -1.103 0.000 0.806 68 P CB 0.795 31.994 31.700 -0.835 0.000 0.984 69 Y N -0.310 119.447 120.300 -0.904 0.000 2.420 69 Y HA 0.285 4.838 4.550 0.005 0.000 0.334 69 Y C 1.370 176.835 175.900 -0.725 0.000 1.094 69 Y CA -0.563 56.994 58.100 -0.905 0.000 1.126 69 Y CB 1.566 39.144 38.460 -1.469 0.000 1.217 69 Y HN 0.280 nan 8.280 nan 0.000 0.462 70 Q N 3.088 122.745 119.800 -0.237 0.000 2.312 70 Q HA 0.272 4.615 4.340 0.005 0.000 0.236 70 Q C -2.376 173.665 176.000 0.069 0.000 0.965 70 Q CA -2.067 53.683 55.803 -0.087 0.000 0.894 70 Q CB 0.461 29.163 28.738 -0.058 0.000 1.225 70 Q HN 0.327 nan 8.270 nan 0.000 0.478 71 P HA -0.075 nan 4.420 nan 0.000 0.261 71 P C -0.655 176.696 177.300 0.085 0.000 1.173 71 P CA 0.749 63.931 63.100 0.137 0.000 0.760 71 P CB 0.572 32.322 31.700 0.082 0.000 0.783 72 T N 1.321 115.915 114.554 0.066 0.000 2.733 72 T HA 0.392 4.745 4.350 0.005 0.000 0.312 72 T C -1.386 173.326 174.700 0.019 0.000 1.590 72 T CA -0.448 61.674 62.100 0.036 0.000 1.005 72 T CB 0.750 69.648 68.868 0.050 0.000 1.528 72 T HN 0.127 nan 8.240 nan 0.000 0.496 73 T N 2.983 117.564 114.554 0.045 0.000 2.771 73 T HA 0.763 5.116 4.350 0.005 0.000 0.281 73 T C -0.800 174.025 174.700 0.208 0.000 0.982 73 T CA -0.390 61.751 62.100 0.068 0.000 0.978 73 T CB -0.053 68.821 68.868 0.010 0.000 0.930 73 T HN 0.522 nan 8.240 nan 0.000 0.447 74 F N 1.026 120.910 119.950 -0.111 0.000 2.831 74 F HA 0.704 5.234 4.527 0.005 0.000 0.318 74 F C -1.222 174.513 175.800 -0.108 0.000 1.174 74 F CA -1.412 56.531 58.000 -0.094 0.000 0.918 74 F CB 1.477 40.428 39.000 -0.082 0.000 1.364 74 F HN 0.300 nan 8.300 nan 0.000 0.475 75 N N 2.731 121.201 118.700 -0.382 0.000 2.707 75 N HA 0.468 5.211 4.740 0.005 0.000 0.235 75 N C -3.005 172.155 175.510 -0.584 0.000 1.028 75 N CA -2.412 50.365 53.050 -0.454 0.000 0.906 75 N CB 0.805 39.168 38.487 -0.206 0.000 1.131 75 N HN 0.373 nan 8.380 nan 0.000 0.509 76 P HA 0.266 nan 4.420 nan 0.000 0.271 76 P C -2.696 174.451 177.300 -0.255 0.000 1.218 76 P CA -1.052 61.712 63.100 -0.560 0.000 0.780 76 P CB -0.068 31.312 31.700 -0.533 0.000 0.901 77 P HA -0.023 nan 4.420 nan 0.000 0.272 77 P C 0.017 177.322 177.300 0.010 0.000 1.223 77 P CA -0.089 62.950 63.100 -0.102 0.000 0.784 77 P CB 0.202 31.793 31.700 -0.182 0.000 0.923 78 V N -1.602 118.319 119.914 0.011 0.000 2.999 78 V HA 0.107 4.230 4.120 0.005 0.000 0.307 78 V C 0.327 176.528 176.094 0.178 0.000 1.084 78 V CA 0.011 62.353 62.300 0.071 0.000 1.155 78 V CB -0.880 30.976 31.823 0.054 0.000 0.975 78 V HN 0.634 nan 8.190 nan 0.000 0.490 79 D N 0.516 120.971 120.400 0.091 0.000 2.907 79 D HA -0.187 4.456 4.640 0.005 0.000 0.226 79 D C -0.791 175.395 176.300 -0.192 0.000 1.141 79 D CA 1.519 55.480 54.000 -0.065 0.000 0.779 79 D CB -1.746 39.043 40.800 -0.019 0.000 1.095 79 D HN 0.823 nan 8.370 nan 0.000 0.430 80 Y N -1.107 119.113 120.300 -0.133 0.000 2.425 80 Y HA 0.462 5.016 4.550 0.005 0.000 0.344 80 Y C 0.031 175.889 175.900 -0.072 0.000 0.969 80 Y CA -1.029 57.050 58.100 -0.036 0.000 1.052 80 Y CB 1.013 39.509 38.460 0.061 0.000 1.215 80 Y HN -0.122 nan 8.280 nan 0.000 0.451 81 W N 5.090 126.505 121.300 0.191 0.000 2.287 81 W HA 0.440 5.103 4.660 0.005 0.000 0.313 81 W C 0.075 176.747 176.519 0.255 0.000 1.267 81 W CA -0.561 56.895 57.345 0.186 0.000 1.201 81 W CB 0.902 30.456 29.460 0.156 0.000 1.196 81 W HN 0.315 nan 8.180 nan 0.000 0.536 82 M N 5.937 125.824 119.600 0.478 0.000 2.069 82 M HA 0.329 4.812 4.480 0.005 0.000 0.349 82 M C -1.277 175.272 176.300 0.415 0.000 1.194 82 M CA -0.926 54.625 55.300 0.419 0.000 1.081 82 M CB 0.268 33.009 32.600 0.236 0.000 1.500 82 M HN 0.369 nan 8.290 nan 0.000 0.438 83 L N 6.948 128.440 121.223 0.448 0.000 2.260 83 L HA 0.505 4.848 4.340 0.005 0.000 0.289 83 L C -1.645 175.467 176.870 0.403 0.000 1.057 83 L CA -0.009 55.039 54.840 0.346 0.000 0.811 83 L CB 0.767 43.005 42.059 0.299 0.000 1.184 83 L HN 0.735 nan 8.230 nan 0.000 0.429 84 L N 5.560 126.964 121.223 0.302 0.000 2.309 84 L HA 0.722 5.065 4.340 0.005 0.000 0.282 84 L C 0.338 177.361 176.870 0.255 0.000 1.036 84 L CA -0.281 54.746 54.840 0.312 0.000 0.806 84 L CB 1.659 43.892 42.059 0.291 0.000 1.220 84 L HN 0.758 nan 8.230 nan 0.000 0.429 85 A N 3.948 126.918 122.820 0.251 0.000 3.165 85 A HA 0.546 4.869 4.320 0.005 0.000 0.331 85 A C -2.403 175.258 177.584 0.129 0.000 1.034 85 A CA -1.233 50.913 52.037 0.183 0.000 0.906 85 A CB -0.531 18.605 19.000 0.225 0.000 1.054 85 A HN 0.396 nan 8.150 nan 0.000 0.484 86 P HA 0.153 nan 4.420 nan 0.000 0.272 86 P C 0.768 178.048 177.300 -0.033 0.000 1.223 86 P CA 0.303 63.444 63.100 0.069 0.000 0.784 86 P CB 1.215 32.963 31.700 0.081 0.000 0.923 87 T N -1.723 112.819 114.554 -0.020 0.000 3.000 87 T HA 0.428 4.781 4.350 0.005 0.000 0.248 87 T C 0.716 175.394 174.700 -0.036 0.000 1.034 87 T CA 0.115 62.190 62.100 -0.041 0.000 1.060 87 T CB 0.032 68.906 68.868 0.010 0.000 0.983 87 T HN 0.554 nan 8.240 nan 0.000 0.482 88 A N 0.978 123.796 122.820 -0.004 0.000 2.380 88 A HA 0.900 5.223 4.320 0.005 0.000 0.315 88 A C 0.225 177.849 177.584 0.068 0.000 1.101 88 A CA -0.655 51.420 52.037 0.064 0.000 0.771 88 A CB 1.039 20.080 19.000 0.068 0.000 1.287 88 A HN 0.723 nan 8.150 nan 0.000 0.436 89 A N 0.096 123.028 122.820 0.187 0.000 2.520 89 A HA 0.574 4.897 4.320 0.005 0.000 0.235 89 A C 1.028 178.676 177.584 0.106 0.000 1.065 89 A CA 1.139 53.287 52.037 0.185 0.000 0.764 89 A CB -0.413 18.711 19.000 0.208 0.000 1.002 89 A HN 2.837 nan 8.150 nan 0.000 0.502 90 G N -0.705 108.156 108.800 0.102 0.000 2.293 90 G HA2 0.323 4.286 3.960 0.005 0.000 0.282 90 G HA3 0.323 4.286 3.960 0.005 0.000 0.282 90 G C -0.698 174.198 174.900 -0.006 0.000 1.299 90 G CA -0.391 44.782 45.100 0.121 0.000 1.018 90 G HN 1.440 nan 8.290 nan 0.000 0.478 91 V N 0.655 120.517 119.914 -0.087 0.000 2.637 91 V HA 0.346 4.470 4.120 0.005 0.000 0.296 91 V C 1.453 177.523 176.094 -0.040 0.000 1.046 91 V CA 0.370 62.553 62.300 -0.194 0.000 1.066 91 V CB 1.110 32.670 31.823 -0.438 0.000 0.968 91 V HN 0.815 nan 8.190 nan 0.000 0.483 92 V N 4.527 124.505 119.914 0.106 0.000 2.690 92 V HA 0.258 4.381 4.120 0.005 0.000 0.240 92 V C 0.356 176.681 176.094 0.385 0.000 1.078 92 V CA 0.794 63.243 62.300 0.249 0.000 1.102 92 V CB 1.264 33.227 31.823 0.233 0.000 0.800 92 V HN 0.581 nan 8.190 nan 0.000 0.479 93 V N 0.793 120.908 119.914 0.334 0.000 3.077 93 V HA 0.562 4.685 4.120 0.005 0.000 0.299 93 V C -2.116 174.098 176.094 0.200 0.000 1.276 93 V CA -0.454 61.995 62.300 0.249 0.000 0.993 93 V CB 2.381 34.306 31.823 0.170 0.000 1.076 93 V HN 0.698 nan 8.190 nan 0.000 0.434 94 E N 3.791 124.062 120.200 0.118 0.000 2.383 94 E HA 0.850 5.204 4.350 0.005 0.000 0.275 94 E C -0.712 175.953 176.600 0.108 0.000 0.918 94 E CA -0.742 55.681 56.400 0.038 0.000 0.764 94 E CB 2.569 32.072 29.700 -0.329 0.000 1.252 94 E HN 1.201 nan 8.360 nan 0.000 0.449 95 G N 0.351 109.328 108.800 0.294 0.000 2.742 95 G HA2 0.556 4.520 3.960 0.005 0.000 0.296 95 G HA3 0.556 4.520 3.960 0.005 0.000 0.296 95 G C -1.490 173.539 174.900 0.216 0.000 1.436 95 G CA -0.302 44.929 45.100 0.218 0.000 0.928 95 G HN 0.498 nan 8.290 nan 0.000 0.520 96 T N -0.969 113.564 114.554 -0.035 0.000 2.894 96 T HA 0.439 4.792 4.350 0.005 0.000 0.309 96 T C 0.252 174.693 174.700 -0.432 0.000 1.208 96 T CA -0.390 61.428 62.100 -0.469 0.000 1.016 96 T CB 1.522 69.723 68.868 -1.112 0.000 1.192 96 T HN 0.696 nan 8.240 nan 0.000 0.491 97 N N 2.449 120.822 118.700 -0.545 0.000 2.280 97 N HA 0.117 4.860 4.740 0.005 0.000 0.192 97 N C 0.479 175.717 175.510 -0.453 0.000 1.109 97 N CA -0.017 52.798 53.050 -0.392 0.000 0.855 97 N CB -0.301 38.026 38.487 -0.267 0.000 0.974 97 N HN 0.660 nan 8.380 nan 0.000 0.482 98 N N -1.114 117.117 118.700 -0.782 0.000 2.828 98 N HA -0.193 4.550 4.740 0.005 0.000 0.248 98 N C 0.210 175.533 175.510 -0.310 0.000 1.044 98 N CA 1.750 54.461 53.050 -0.565 0.000 0.851 98 N CB -1.498 36.867 38.487 -0.202 0.000 1.136 98 N HN 0.742 nan 8.380 nan 0.000 0.572 99 T N -3.771 110.546 114.554 -0.395 0.000 3.361 99 T HA 0.093 4.446 4.350 0.005 0.000 0.241 99 T C 0.764 175.506 174.700 0.069 0.000 0.998 99 T CA 0.793 62.855 62.100 -0.063 0.000 1.215 99 T CB 0.167 68.996 68.868 -0.064 0.000 1.196 99 T HN 0.055 nan 8.240 nan 0.000 0.376 100 D N 0.039 120.417 120.400 -0.035 0.000 2.540 100 D HA 0.336 4.979 4.640 0.005 0.000 0.229 100 D C 0.283 176.637 176.300 0.091 0.000 1.250 100 D CA -0.446 53.613 54.000 0.098 0.000 0.817 100 D CB 0.470 41.301 40.800 0.053 0.000 1.060 100 D HN 0.352 nan 8.370 nan 0.000 0.508 101 R N 0.297 120.746 120.500 -0.084 0.000 2.508 101 R HA 0.389 4.732 4.340 0.005 0.000 0.283 101 R C -2.222 173.953 176.300 -0.209 0.000 1.120 101 R CA -0.460 55.625 56.100 -0.024 0.000 0.958 101 R CB 0.761 31.027 30.300 -0.057 0.000 1.215 101 R HN 0.034 nan 8.270 nan 0.000 0.427 102 W N 6.412 127.658 121.300 -0.090 0.000 2.656 102 W HA 0.575 5.238 4.660 0.005 0.000 0.327 102 W C -1.080 175.521 176.519 0.137 0.000 1.041 102 W CA -1.032 56.269 57.345 -0.073 0.000 1.229 102 W CB 2.177 31.469 29.460 -0.279 0.000 1.397 102 W HN 0.399 nan 8.180 nan 0.000 0.479 103 L N 3.183 124.677 121.223 0.452 0.000 2.438 103 L HA 0.808 5.151 4.340 0.005 0.000 0.270 103 L C -0.961 176.134 176.870 0.375 0.000 0.972 103 L CA -0.194 54.825 54.840 0.299 0.000 0.831 103 L CB 1.468 43.566 42.059 0.065 0.000 1.273 103 L HN 0.409 nan 8.230 nan 0.000 0.405 104 A N 2.723 125.696 122.820 0.257 0.000 2.386 104 A HA 0.833 5.156 4.320 0.005 0.000 0.311 104 A C -0.794 176.820 177.584 0.049 0.000 1.068 104 A CA -0.492 51.602 52.037 0.094 0.000 0.743 104 A CB 1.870 20.834 19.000 -0.059 0.000 1.258 104 A HN 0.579 nan 8.150 nan 0.000 0.429 105 T N 2.381 116.965 114.554 0.050 0.000 2.771 105 T HA 0.570 4.923 4.350 0.005 0.000 0.281 105 T C -0.309 174.351 174.700 -0.066 0.000 0.982 105 T CA 0.094 62.202 62.100 0.013 0.000 0.978 105 T CB 0.407 69.297 68.868 0.037 0.000 0.930 105 T HN 0.437 nan 8.240 nan 0.000 0.447 106 I N 3.302 123.788 120.570 -0.140 0.000 2.441 106 I HA 0.424 4.598 4.170 0.005 0.000 0.295 106 I C -0.763 175.254 176.117 -0.167 0.000 0.994 106 I CA -1.096 60.063 61.300 -0.235 0.000 1.144 106 I CB 1.811 39.516 38.000 -0.493 0.000 1.314 106 I HN 0.325 nan 8.210 nan 0.000 0.445 107 L N 8.102 129.224 121.223 -0.169 0.000 2.272 107 L HA 0.533 4.876 4.340 0.005 0.000 0.289 107 L C -0.712 176.125 176.870 -0.055 0.000 1.032 107 L CA -0.229 54.438 54.840 -0.289 0.000 0.810 107 L CB 1.357 43.172 42.059 -0.407 0.000 1.205 107 L HN 0.276 nan 8.230 nan 0.000 0.422 108 V N 4.466 124.364 119.914 -0.027 0.000 2.483 108 V HA 0.430 4.553 4.120 0.005 0.000 0.295 108 V C 0.051 176.167 176.094 0.035 0.000 1.035 108 V CA -0.855 61.468 62.300 0.040 0.000 0.896 108 V CB 1.633 33.462 31.823 0.011 0.000 0.986 108 V HN 0.761 nan 8.190 nan 0.000 0.447 109 E N 5.028 125.177 120.200 -0.085 0.000 2.422 109 E HA 0.191 4.544 4.350 0.005 0.000 0.260 109 E C -2.478 173.869 176.600 -0.421 0.000 1.108 109 E CA -1.106 55.017 56.400 -0.461 0.000 0.943 109 E CB -0.145 29.337 29.700 -0.364 0.000 0.961 109 E HN 0.468 nan 8.360 nan 0.000 0.443 110 P HA -0.062 nan 4.420 nan 0.000 0.267 110 P C -0.660 176.507 177.300 -0.222 0.000 1.200 110 P CA 0.351 63.234 63.100 -0.361 0.000 0.772 110 P CB 0.294 31.753 31.700 -0.402 0.000 0.855 111 N N 1.246 119.862 118.700 -0.140 0.000 2.663 111 N HA -0.129 4.614 4.740 0.005 0.000 0.263 111 N C -1.667 173.793 175.510 -0.083 0.000 1.109 111 N CA 0.533 53.526 53.050 -0.096 0.000 0.701 111 N CB -1.269 37.161 38.487 -0.096 0.000 0.879 111 N HN 0.060 nan 8.380 nan 0.000 0.550 112 V N 2.007 121.882 119.914 -0.065 0.000 2.409 112 V HA 0.391 4.514 4.120 0.005 0.000 0.290 112 V C 0.701 176.776 176.094 -0.031 0.000 1.017 112 V CA -0.663 61.608 62.300 -0.049 0.000 0.841 112 V CB 1.796 33.592 31.823 -0.046 0.000 1.003 112 V HN 0.379 nan 8.190 nan 0.000 0.426 113 T N 2.879 117.417 114.554 -0.028 0.000 2.918 113 T HA 0.093 4.446 4.350 0.005 0.000 0.302 113 T C 0.722 175.414 174.700 -0.014 0.000 1.045 113 T CA 0.285 62.374 62.100 -0.019 0.000 1.114 113 T CB 0.975 69.831 68.868 -0.019 0.000 0.965 113 T HN 0.801 nan 8.240 nan 0.000 0.540 114 S N 2.698 118.394 115.700 -0.008 0.000 3.298 114 S HA -0.052 4.421 4.470 0.005 0.000 0.389 114 S C 0.089 174.686 174.600 -0.005 0.000 1.186 114 S CA 0.320 58.518 58.200 -0.003 0.000 1.034 114 S CB -0.629 62.570 63.200 -0.002 0.000 0.735 114 S HN 0.745 nan 8.310 nan 0.000 0.510 115 E N 2.737 122.937 120.200 -0.001 0.000 2.392 115 E HA 0.440 4.793 4.350 0.005 0.000 0.279 115 E C -1.386 175.214 176.600 0.001 0.000 0.964 115 E CA -1.135 55.262 56.400 -0.006 0.000 0.777 115 E CB 0.852 30.541 29.700 -0.017 0.000 1.249 115 E HN 0.320 nan 8.360 nan 0.000 0.449 116 T N 1.916 116.466 114.554 -0.008 0.000 2.771 116 T HA 0.425 4.778 4.350 0.005 0.000 0.291 116 T C -0.360 174.316 174.700 -0.040 0.000 0.954 116 T CA -0.547 61.550 62.100 -0.006 0.000 1.045 116 T CB 0.493 69.358 68.868 -0.005 0.000 0.917 116 T HN 0.273 nan 8.240 nan 0.000 0.484 117 R N 1.539 122.008 120.500 -0.053 0.000 2.854 117 R HA 0.645 4.988 4.340 0.005 0.000 0.271 117 R C -0.658 175.483 176.300 -0.264 0.000 0.996 117 R CA -0.883 55.094 56.100 -0.206 0.000 0.961 117 R CB 1.792 31.889 30.300 -0.337 0.000 1.182 117 R HN 0.469 nan 8.270 nan 0.000 0.479 118 S N 1.147 116.619 115.700 -0.380 0.000 2.462 118 S HA 0.484 4.958 4.470 0.005 0.000 0.294 118 S C -1.250 173.048 174.600 -0.505 0.000 1.144 118 S CA -0.508 57.517 58.200 -0.290 0.000 1.088 118 S CB 0.515 63.612 63.200 -0.172 0.000 1.009 118 S HN 0.335 nan 8.310 nan 0.000 0.484 119 Y N 0.247 120.499 120.300 -0.081 0.000 2.512 119 Y HA 0.367 4.920 4.550 0.005 0.000 0.348 119 Y C 0.504 176.337 175.900 -0.113 0.000 0.990 119 Y CA -0.989 57.041 58.100 -0.116 0.000 1.033 119 Y CB 1.672 40.042 38.460 -0.150 0.000 1.259 119 Y HN 0.385 nan 8.280 nan 0.000 0.461 120 T N 4.923 119.492 114.554 0.026 0.000 2.727 120 T HA 0.490 4.843 4.350 0.005 0.000 0.298 120 T C -0.532 174.125 174.700 -0.072 0.000 0.942 120 T CA -0.346 61.743 62.100 -0.018 0.000 0.997 120 T CB -0.394 68.448 68.868 -0.043 0.000 0.917 120 T HN 0.299 nan 8.240 nan 0.000 0.487 121 L N 3.972 125.183 121.223 -0.019 0.000 2.356 121 L HA 0.498 4.841 4.340 0.005 0.000 0.277 121 L C -0.198 176.766 176.870 0.157 0.000 0.996 121 L CA -1.107 53.688 54.840 -0.075 0.000 0.822 121 L CB 0.983 42.999 42.059 -0.072 0.000 1.256 121 L HN 0.663 nan 8.230 nan 0.000 0.413 122 F N 2.520 122.585 119.950 0.192 0.000 3.048 122 F HA -0.258 4.272 4.527 0.004 0.000 0.269 122 F C 1.489 177.389 175.800 0.167 0.000 0.960 122 F CA 0.906 59.041 58.000 0.225 0.000 0.909 122 F CB -1.776 37.411 39.000 0.312 0.000 0.837 122 F HN 0.901 nan 8.300 nan 0.000 0.768 123 G N -0.826 108.099 108.800 0.208 0.000 2.179 123 G HA2 -0.209 3.755 3.960 0.005 0.000 0.260 123 G HA3 -0.209 3.755 3.960 0.005 0.000 0.260 123 G C 0.181 175.157 174.900 0.126 0.000 0.977 123 G CA 0.573 45.767 45.100 0.157 0.000 0.641 123 G HN 1.271 nan 8.290 nan 0.000 0.533 124 T N -2.413 112.226 114.554 0.142 0.000 2.887 124 T HA 0.671 5.025 4.350 0.005 0.000 0.288 124 T C -0.404 174.350 174.700 0.089 0.000 1.021 124 T CA -0.409 61.758 62.100 0.111 0.000 1.000 124 T CB 2.489 71.431 68.868 0.122 0.000 1.034 124 T HN 0.332 nan 8.240 nan 0.000 0.467 125 Q N 1.454 121.291 119.800 0.061 0.000 2.297 125 Q HA 0.312 4.655 4.340 0.005 0.000 0.267 125 Q C -0.539 175.496 176.000 0.059 0.000 1.006 125 Q CA 0.327 56.156 55.803 0.042 0.000 0.896 125 Q CB 0.450 29.200 28.738 0.020 0.000 1.186 125 Q HN 0.572 nan 8.270 nan 0.000 0.392 126 E N 3.190 123.427 120.200 0.062 0.000 2.266 126 E HA 0.274 4.627 4.350 0.005 0.000 0.268 126 E C -0.991 175.652 176.600 0.070 0.000 0.879 126 E CA -0.850 55.598 56.400 0.080 0.000 0.762 126 E CB 1.747 31.490 29.700 0.072 0.000 1.199 126 E HN 0.579 nan 8.360 nan 0.000 0.422 127 Q N 2.156 121.997 119.800 0.067 0.000 2.303 127 Q HA 0.481 4.824 4.340 0.005 0.000 0.257 127 Q C -0.149 175.902 176.000 0.085 0.000 0.941 127 Q CA -0.438 55.397 55.803 0.053 0.000 0.931 127 Q CB 1.591 30.347 28.738 0.030 0.000 1.215 127 Q HN 0.398 nan 8.270 nan 0.000 0.437 128 I N 1.788 122.426 120.570 0.115 0.000 2.582 128 I HA 0.268 4.441 4.170 0.005 0.000 0.292 128 I C -0.012 176.167 176.117 0.103 0.000 1.066 128 I CA -0.596 60.775 61.300 0.119 0.000 1.053 128 I CB 2.063 40.146 38.000 0.139 0.000 1.241 128 I HN 0.313 nan 8.210 nan 0.000 0.421 129 T N 7.095 121.689 114.554 0.067 0.000 2.729 129 T HA 0.598 4.951 4.350 0.005 0.000 0.296 129 T C 0.056 174.786 174.700 0.049 0.000 0.928 129 T CA -0.191 61.938 62.100 0.048 0.000 1.045 129 T CB 0.359 69.244 68.868 0.028 0.000 0.902 129 T HN 0.477 nan 8.240 nan 0.000 0.500 130 I N 0.702 121.305 120.570 0.055 0.000 2.957 130 I HA 1.017 5.191 4.170 0.005 0.000 0.310 130 I C -0.483 175.650 176.117 0.027 0.000 1.063 130 I CA -1.436 59.893 61.300 0.048 0.000 1.033 130 I CB 1.881 39.931 38.000 0.083 0.000 1.230 130 I HN 0.627 nan 8.210 nan 0.000 0.447 131 A N 2.365 125.196 122.820 0.018 0.000 2.606 131 A HA 0.804 5.127 4.320 0.005 0.000 0.293 131 A C -1.716 175.870 177.584 0.003 0.000 1.082 131 A CA -0.567 51.474 52.037 0.006 0.000 0.685 131 A CB 1.585 20.587 19.000 0.003 0.000 1.284 131 A HN 0.807 nan 8.150 nan 0.000 0.408 132 N N 0.170 118.864 118.700 -0.011 0.000 2.549 132 N HA 0.507 5.250 4.740 0.005 0.000 0.281 132 N C 0.268 175.766 175.510 -0.020 0.000 1.084 132 N CA 0.218 53.260 53.050 -0.014 0.000 0.862 132 N CB 1.839 40.306 38.487 -0.035 0.000 1.333 132 N HN 0.816 nan 8.380 nan 0.000 0.523 133 A N 2.054 124.871 122.820 -0.006 0.000 2.168 133 A HA 0.054 4.377 4.320 0.005 0.000 0.215 133 A C 1.032 178.609 177.584 -0.012 0.000 1.152 133 A CA 0.372 52.405 52.037 -0.007 0.000 0.716 133 A CB -0.201 18.801 19.000 0.003 0.000 0.794 133 A HN 0.536 nan 8.150 nan 0.000 0.465 134 S N -0.398 115.295 115.700 -0.012 0.000 2.528 134 S HA 0.145 4.618 4.470 0.005 0.000 0.277 134 S C 1.026 175.599 174.600 -0.044 0.000 1.297 134 S CA -0.425 57.766 58.200 -0.016 0.000 1.052 134 S CB 0.584 63.784 63.200 0.001 0.000 0.917 134 S HN 0.542 nan 8.310 nan 0.000 0.492 135 Q N 2.250 122.028 119.800 -0.038 0.000 2.167 135 Q HA -0.072 4.271 4.340 0.005 0.000 0.202 135 Q C 1.655 177.609 176.000 -0.077 0.000 0.970 135 Q CA 1.838 57.609 55.803 -0.053 0.000 0.855 135 Q CB -0.018 28.700 28.738 -0.034 0.000 0.911 135 Q HN 0.994 nan 8.270 nan 0.000 0.438 136 T N -4.337 110.179 114.554 -0.062 0.000 2.958 136 T HA 0.179 4.532 4.350 0.005 0.000 0.256 136 T C 0.637 175.291 174.700 -0.076 0.000 0.983 136 T CA -0.301 61.759 62.100 -0.068 0.000 0.924 136 T CB 0.470 69.326 68.868 -0.020 0.000 1.136 136 T HN -0.036 nan 8.240 nan 0.000 0.506 137 Q N 0.367 120.142 119.800 -0.042 0.000 2.235 137 Q HA 0.444 4.787 4.340 0.005 0.000 0.256 137 Q C -1.137 174.849 176.000 -0.024 0.000 0.951 137 Q CA -1.037 54.787 55.803 0.036 0.000 0.890 137 Q CB 1.364 30.167 28.738 0.108 0.000 1.279 137 Q HN 0.410 nan 8.270 nan 0.000 0.444 138 W N 1.603 122.897 121.300 -0.009 0.000 2.079 138 W HA 0.208 4.871 4.660 0.005 0.000 0.354 138 W C 0.371 176.853 176.519 -0.062 0.000 1.302 138 W CA 0.110 57.406 57.345 -0.083 0.000 1.281 138 W CB 0.402 29.766 29.460 -0.159 0.000 1.165 138 W HN 0.317 nan 8.180 nan 0.000 0.603 139 K N 2.070 122.542 120.400 0.120 0.000 2.545 139 K HA 0.365 4.688 4.320 0.005 0.000 0.252 139 K C -1.709 174.873 176.600 -0.030 0.000 0.948 139 K CA -0.654 55.687 56.287 0.090 0.000 0.827 139 K CB 0.493 33.029 32.500 0.060 0.000 1.128 139 K HN 0.274 nan 8.250 nan 0.000 0.429 140 F N 5.084 125.066 119.950 0.053 0.000 2.411 140 F HA 0.421 4.951 4.527 0.005 0.000 0.350 140 F C 0.268 176.032 175.800 -0.059 0.000 1.114 140 F CA -0.506 57.422 58.000 -0.119 0.000 1.135 140 F CB 0.900 39.663 39.000 -0.395 0.000 1.120 140 F HN 0.251 nan 8.300 nan 0.000 0.495 141 I N 3.471 124.087 120.570 0.078 0.000 2.433 141 I HA 0.248 4.421 4.170 0.005 0.000 0.292 141 I C -0.881 175.289 176.117 0.088 0.000 1.001 141 I CA -0.909 60.447 61.300 0.092 0.000 1.119 141 I CB 1.531 39.548 38.000 0.028 0.000 1.289 141 I HN 0.397 nan 8.210 nan 0.000 0.438 142 D N 6.196 126.714 120.400 0.198 0.000 2.277 142 D HA 0.298 4.941 4.640 0.005 0.000 0.249 142 D C -0.436 175.967 176.300 0.172 0.000 1.134 142 D CA -0.045 54.072 54.000 0.196 0.000 0.863 142 D CB 1.986 42.962 40.800 0.293 0.000 1.143 142 D HN 0.032 nan 8.370 nan 0.000 0.458 143 V N 2.670 122.650 119.914 0.110 0.000 2.398 143 V HA 0.492 4.616 4.120 0.005 0.000 0.286 143 V C 0.395 176.673 176.094 0.307 0.000 1.026 143 V CA -0.850 61.545 62.300 0.159 0.000 0.868 143 V CB 1.502 33.302 31.823 -0.039 0.000 0.982 143 V HN 0.402 nan 8.190 nan 0.000 0.443 144 V N 2.600 122.754 119.914 0.400 0.000 2.876 144 V HA 0.882 5.005 4.120 0.005 0.000 0.312 144 V C -0.765 175.496 176.094 0.278 0.000 1.085 144 V CA -0.867 61.633 62.300 0.334 0.000 0.945 144 V CB 2.013 33.887 31.823 0.085 0.000 1.017 144 V HN 1.005 nan 8.190 nan 0.000 0.428 145 K N 0.729 121.207 120.400 0.129 0.000 2.443 145 K HA 0.760 5.083 4.320 0.005 0.000 0.251 145 K C -0.019 176.634 176.600 0.089 0.000 0.972 145 K CA -0.054 56.178 56.287 -0.092 0.000 0.833 145 K CB 2.189 34.331 32.500 -0.596 0.000 1.317 145 K HN 0.806 nan 8.250 nan 0.000 0.441 146 T N -3.101 111.478 114.554 0.042 0.000 3.040 146 T HA 0.128 4.481 4.350 0.005 0.000 0.266 146 T C 0.235 175.020 174.700 0.143 0.000 1.005 146 T CA 0.318 62.499 62.100 0.134 0.000 0.906 146 T CB -0.141 68.778 68.868 0.084 0.000 1.082 146 T HN 0.782 nan 8.240 nan 0.000 0.531 147 T N -2.052 112.492 114.554 -0.016 0.000 2.864 147 T HA 0.440 4.793 4.350 0.005 0.000 0.299 147 T C 0.737 175.103 174.700 -0.558 0.000 1.166 147 T CA -0.734 61.323 62.100 -0.071 0.000 1.007 147 T CB 2.314 71.136 68.868 -0.076 0.000 1.219 147 T HN -0.042 nan 8.240 nan 0.000 0.506 148 Q N 0.463 119.923 119.800 -0.566 0.000 2.112 148 Q HA -0.155 4.188 4.340 0.005 0.000 0.206 148 Q C 0.959 176.567 176.000 -0.654 0.000 0.987 148 Q CA 1.864 57.139 55.803 -0.881 0.000 0.858 148 Q CB -0.097 28.477 28.738 -0.274 0.000 0.905 148 Q HN 0.647 nan 8.270 nan 0.000 0.420 149 N N -0.111 118.361 118.700 -0.379 0.000 2.235 149 N HA 0.117 4.860 4.740 0.005 0.000 0.209 149 N C -0.036 175.316 175.510 -0.264 0.000 1.122 149 N CA 0.493 53.376 53.050 -0.279 0.000 0.845 149 N CB 0.745 39.136 38.487 -0.161 0.000 1.004 149 N HN 0.170 nan 8.380 nan 0.000 0.499 150 G N 0.552 109.152 108.800 -0.333 0.000 2.634 150 G HA2 0.250 4.213 3.960 0.005 0.000 0.255 150 G HA3 0.250 4.213 3.960 0.005 0.000 0.255 150 G C 0.257 174.970 174.900 -0.312 0.000 1.205 150 G CA -0.281 44.658 45.100 -0.268 0.000 0.884 150 G HN 0.200 nan 8.290 nan 0.000 0.549 151 S N -1.127 114.454 115.700 -0.198 0.000 2.610 151 S HA 0.449 4.922 4.470 0.005 0.000 0.273 151 S C -0.702 173.798 174.600 -0.168 0.000 1.274 151 S CA -0.700 57.414 58.200 -0.143 0.000 1.023 151 S CB 0.949 64.129 63.200 -0.032 0.000 0.962 151 S HN 0.417 nan 8.310 nan 0.000 0.523 152 Y N 1.024 121.330 120.300 0.009 0.000 2.335 152 Y HA 0.410 4.963 4.550 0.004 0.000 0.331 152 Y C 0.980 176.909 175.900 0.048 0.000 1.094 152 Y CA 0.125 58.252 58.100 0.044 0.000 1.253 152 Y CB 1.108 39.599 38.460 0.052 0.000 1.203 152 Y HN 0.668 nan 8.280 nan 0.000 0.508 153 S N 2.503 118.349 115.700 0.244 0.000 2.568 153 S HA 0.441 4.914 4.470 0.005 0.000 0.302 153 S C -0.905 173.752 174.600 0.096 0.000 1.082 153 S CA -1.050 57.221 58.200 0.118 0.000 1.009 153 S CB 1.393 64.661 63.200 0.114 0.000 1.069 153 S HN 0.537 nan 8.310 nan 0.000 0.500 154 Q N 0.920 120.651 119.800 -0.116 0.000 2.282 154 Q HA 0.564 4.908 4.340 0.005 0.000 0.260 154 Q C -1.650 174.172 176.000 -0.297 0.000 0.964 154 Q CA -0.405 55.357 55.803 -0.068 0.000 0.880 154 Q CB 1.522 30.238 28.738 -0.036 0.000 1.286 154 Q HN 0.621 nan 8.270 nan 0.000 0.445 155 Y N -0.967 119.434 120.300 0.169 0.000 2.553 155 Y HA 0.443 4.996 4.550 0.005 0.000 0.347 155 Y C 0.565 176.596 175.900 0.218 0.000 1.019 155 Y CA -0.669 57.554 58.100 0.205 0.000 1.032 155 Y CB 2.271 40.934 38.460 0.337 0.000 1.284 155 Y HN 0.823 nan 8.280 nan 0.000 0.466 156 G N 3.428 112.431 108.800 0.338 0.000 2.325 156 G HA2 -0.188 3.775 3.960 0.005 0.000 0.274 156 G HA3 -0.188 3.775 3.960 0.005 0.000 0.274 156 G C -2.822 172.238 174.900 0.266 0.000 0.921 156 G CA -0.870 44.386 45.100 0.260 0.000 1.340 156 G HN 0.272 nan 8.290 nan 0.000 0.447 157 P HA 0.427 nan 4.420 nan 0.000 0.274 157 P C -0.233 177.227 177.300 0.266 0.000 1.231 157 P CA -0.736 62.502 63.100 0.229 0.000 0.790 157 P CB 1.710 33.509 31.700 0.164 0.000 0.951 158 L N 2.559 123.990 121.223 0.347 0.000 2.298 158 L HA 0.322 4.665 4.340 0.005 0.000 0.284 158 L C -0.248 176.840 176.870 0.363 0.000 1.013 158 L CA -0.207 54.854 54.840 0.368 0.000 0.824 158 L CB 1.032 43.383 42.059 0.486 0.000 1.221 158 L HN 0.206 nan 8.230 nan 0.000 0.418 159 Q N 3.334 123.294 119.800 0.265 0.000 2.274 159 Q HA 0.408 4.751 4.340 0.005 0.000 0.256 159 Q C -0.720 175.440 176.000 0.267 0.000 0.927 159 Q CA -0.098 55.849 55.803 0.240 0.000 0.939 159 Q CB 1.705 30.538 28.738 0.160 0.000 1.201 159 Q HN 0.688 nan 8.270 nan 0.000 0.426 160 S N 1.431 117.329 115.700 0.329 0.000 2.571 160 S HA 0.395 4.868 4.470 0.005 0.000 0.284 160 S C 0.400 175.208 174.600 0.346 0.000 1.128 160 S CA -0.424 57.977 58.200 0.335 0.000 0.970 160 S CB 1.456 64.945 63.200 0.481 0.000 1.039 160 S HN 0.504 nan 8.310 nan 0.000 0.485 161 T N 4.662 119.366 114.554 0.249 0.000 2.901 161 T HA 0.132 4.485 4.350 0.005 0.000 0.252 161 T C -1.246 173.574 174.700 0.200 0.000 1.035 161 T CA 0.970 63.219 62.100 0.248 0.000 1.142 161 T CB -0.893 68.070 68.868 0.158 0.000 0.869 161 T HN 0.535 nan 8.240 nan 0.000 0.442 162 P HA 0.113 nan 4.420 nan 0.000 0.230 162 P C 0.154 177.460 177.300 0.011 0.000 1.158 162 P CA 0.753 63.890 63.100 0.062 0.000 0.769 162 P CB -0.102 31.622 31.700 0.040 0.000 0.807 163 K N -1.865 118.544 120.400 0.014 0.000 3.192 163 K HA -0.148 4.175 4.320 0.005 0.000 0.278 163 K C -0.489 176.210 176.600 0.165 0.000 1.164 163 K CA 0.217 56.462 56.287 -0.071 0.000 0.816 163 K CB -2.094 30.135 32.500 -0.453 0.000 1.256 163 K HN 0.251 nan 8.250 nan 0.000 0.497 164 L N 0.223 121.520 121.223 0.125 0.000 2.342 164 L HA 0.664 5.007 4.340 0.005 0.000 0.271 164 L C -0.303 176.441 176.870 -0.208 0.000 1.008 164 L CA -1.141 53.703 54.840 0.007 0.000 0.818 164 L CB 1.156 43.191 42.059 -0.040 0.000 1.296 164 L HN -0.022 nan 8.230 nan 0.000 0.427 165 Y N 1.159 121.207 120.300 -0.421 0.000 2.615 165 Y HA 0.812 5.365 4.550 0.005 0.000 0.341 165 Y C -1.025 174.772 175.900 -0.171 0.000 1.089 165 Y CA -0.869 56.903 58.100 -0.547 0.000 1.049 165 Y CB 2.256 40.177 38.460 -0.898 0.000 1.296 165 Y HN 0.629 nan 8.280 nan 0.000 0.470 166 A N 1.972 124.539 122.820 -0.423 0.000 2.594 166 A HA 0.766 5.089 4.320 0.005 0.000 0.295 166 A C -1.867 175.853 177.584 0.228 0.000 1.071 166 A CA -0.146 51.914 52.037 0.038 0.000 0.685 166 A CB 1.129 20.167 19.000 0.064 0.000 1.285 166 A HN 1.415 nan 8.150 nan 0.000 0.405 167 V N -0.650 119.537 119.914 0.455 0.000 2.925 167 V HA 0.946 5.069 4.120 0.005 0.000 0.311 167 V C -0.643 175.590 176.094 0.232 0.000 1.104 167 V CA -0.707 61.820 62.300 0.378 0.000 0.954 167 V CB 1.743 33.716 31.823 0.251 0.000 1.022 167 V HN 1.446 nan 8.190 nan 0.000 0.427 168 M N 3.144 122.705 119.600 -0.064 0.000 2.421 168 M HA 0.619 5.102 4.480 0.005 0.000 0.287 168 M C -1.582 174.667 176.300 -0.085 0.000 1.183 168 M CA -0.608 54.491 55.300 -0.335 0.000 0.916 168 M CB 2.424 34.272 32.600 -1.254 0.000 1.701 168 M HN 0.821 nan 8.290 nan 0.000 0.470 169 K N 3.091 123.486 120.400 -0.008 0.000 2.248 169 K HA 0.408 4.731 4.320 0.005 0.000 0.281 169 K C -1.307 175.457 176.600 0.273 0.000 1.054 169 K CA -0.270 56.127 56.287 0.184 0.000 0.903 169 K CB 0.659 33.224 32.500 0.108 0.000 1.077 169 K HN 0.579 nan 8.250 nan 0.000 0.474 170 H N 2.141 121.311 119.070 0.166 0.000 3.099 170 H HA 0.165 4.724 4.556 0.005 0.000 0.342 170 H C -0.758 174.413 175.328 -0.262 0.000 1.054 170 H CA -0.628 55.404 56.048 -0.027 0.000 1.328 170 H CB 0.779 30.355 29.762 -0.310 0.000 1.876 170 H HN 0.575 nan 8.280 nan 0.000 0.495 171 N N 3.620 121.744 118.700 -0.959 0.000 2.705 171 N HA -0.182 4.561 4.740 0.005 0.000 0.255 171 N C 0.883 175.850 175.510 -0.905 0.000 1.008 171 N CA 2.290 54.776 53.050 -0.940 0.000 0.742 171 N CB -1.224 36.719 38.487 -0.906 0.000 0.906 171 N HN 1.449 nan 8.380 nan 0.000 0.541 172 G N -1.158 106.678 108.800 -1.606 0.000 2.143 172 G HA2 -0.316 3.647 3.960 0.005 0.000 0.249 172 G HA3 -0.316 3.647 3.960 0.005 0.000 0.249 172 G C -0.070 174.550 174.900 -0.466 0.000 0.981 172 G CA 0.856 45.404 45.100 -0.920 0.000 0.665 172 G HN 0.730 nan 8.290 nan 0.000 0.528 173 K N -0.950 119.200 120.400 -0.417 0.000 2.509 173 K HA 0.742 5.065 4.320 0.005 0.000 0.266 173 K C -0.543 176.109 176.600 0.086 0.000 0.987 173 K CA -1.072 55.141 56.287 -0.123 0.000 0.868 173 K CB 2.071 34.408 32.500 -0.272 0.000 1.421 173 K HN 0.084 nan 8.250 nan 0.000 0.444 174 I N 2.217 122.872 120.570 0.143 0.000 2.354 174 I HA 0.283 4.457 4.170 0.005 0.000 0.292 174 I C -0.988 175.264 176.117 0.225 0.000 0.989 174 I CA -0.732 60.703 61.300 0.224 0.000 1.188 174 I CB 0.607 38.737 38.000 0.217 0.000 1.342 174 I HN 0.393 nan 8.210 nan 0.000 0.457 175 Y N 4.045 124.409 120.300 0.106 0.000 2.361 175 Y HA 0.513 5.067 4.550 0.005 0.000 0.332 175 Y C 0.741 176.775 175.900 0.223 0.000 1.101 175 Y CA -0.523 57.651 58.100 0.122 0.000 1.137 175 Y CB 1.973 40.403 38.460 -0.049 0.000 1.207 175 Y HN 0.545 nan 8.280 nan 0.000 0.463 176 T N -1.382 113.396 114.554 0.375 0.000 2.865 176 T HA 0.553 4.906 4.350 0.005 0.000 0.294 176 T C -1.152 173.611 174.700 0.105 0.000 1.119 176 T CA -0.939 61.330 62.100 0.281 0.000 1.007 176 T CB 1.040 70.096 68.868 0.313 0.000 1.225 176 T HN 0.331 nan 8.240 nan 0.000 0.515 177 Y N 0.831 121.016 120.300 -0.192 0.000 2.298 177 Y HA 0.569 5.122 4.550 0.005 0.000 0.329 177 Y C 1.174 177.108 175.900 0.056 0.000 1.293 177 Y CA -0.042 57.980 58.100 -0.130 0.000 1.388 177 Y CB 0.971 39.251 38.460 -0.301 0.000 1.309 177 Y HN 0.835 nan 8.280 nan 0.000 0.544 178 N N -0.671 118.167 118.700 0.230 0.000 2.710 178 N HA 0.491 5.234 4.740 0.005 0.000 0.257 178 N C -0.596 175.021 175.510 0.178 0.000 1.327 178 N CA 0.296 53.470 53.050 0.208 0.000 0.861 178 N CB 1.949 40.507 38.487 0.118 0.000 1.532 178 N HN 0.859 nan 8.380 nan 0.000 0.499 179 G N 1.150 110.049 108.800 0.166 0.000 2.464 179 G HA2 -0.134 3.830 3.960 0.005 0.000 0.216 179 G HA3 -0.134 3.830 3.960 0.005 0.000 0.216 179 G C -1.525 173.460 174.900 0.143 0.000 1.186 179 G CA -0.572 44.607 45.100 0.131 0.000 1.010 179 G HN 0.606 nan 8.290 nan 0.000 0.585 180 E N 0.760 121.032 120.200 0.119 0.000 2.260 180 E HA 0.502 4.855 4.350 0.005 0.000 0.266 180 E C 0.083 176.744 176.600 0.102 0.000 0.887 180 E CA -0.164 56.306 56.400 0.116 0.000 0.777 180 E CB 1.775 31.530 29.700 0.091 0.000 1.205 180 E HN 0.857 nan 8.360 nan 0.000 0.414 181 T N -0.020 114.601 114.554 0.112 0.000 2.940 181 T HA 0.155 4.508 4.350 0.005 0.000 0.309 181 T C -1.746 172.996 174.700 0.071 0.000 1.056 181 T CA -1.094 61.057 62.100 0.084 0.000 1.137 181 T CB 0.687 69.610 68.868 0.091 0.000 0.976 181 T HN 0.233 nan 8.240 nan 0.000 0.547 182 P HA 0.305 nan 4.420 nan 0.000 0.241 182 P C -0.583 176.735 177.300 0.030 0.000 1.783 182 P CA -0.479 62.643 63.100 0.035 0.000 1.052 182 P CB -0.085 31.631 31.700 0.027 0.000 1.594 183 N N 0.718 119.444 118.700 0.044 0.000 2.679 183 N HA 0.118 4.861 4.740 0.005 0.000 0.302 183 N C 0.167 175.713 175.510 0.060 0.000 1.941 183 N CA -0.174 52.901 53.050 0.042 0.000 0.875 183 N CB 2.101 40.611 38.487 0.038 0.000 1.278 183 N HN 0.043 nan 8.380 nan 0.000 0.490 184 V N -0.890 119.069 119.914 0.075 0.000 3.133 184 V HA 0.671 4.794 4.120 0.005 0.000 0.305 184 V C 0.903 177.066 176.094 0.115 0.000 1.084 184 V CA -0.166 62.208 62.300 0.123 0.000 1.089 184 V CB 1.087 33.020 31.823 0.185 0.000 1.073 184 V HN 0.363 nan 8.190 nan 0.000 0.477 185 T N -0.173 114.443 114.554 0.105 0.000 2.693 185 T HA 0.802 5.155 4.350 0.005 0.000 0.278 185 T C -0.067 174.598 174.700 -0.059 0.000 0.994 185 T CA -0.081 62.037 62.100 0.030 0.000 1.033 185 T CB 1.499 70.383 68.868 0.027 0.000 1.342 185 T HN 1.370 nan 8.240 nan 0.000 0.538 186 T N -1.369 113.130 114.554 -0.092 0.000 2.930 186 T HA 0.818 5.171 4.350 0.005 0.000 0.290 186 T C -0.967 173.733 174.700 0.001 0.000 1.052 186 T CA -1.024 61.013 62.100 -0.106 0.000 1.017 186 T CB 1.836 70.668 68.868 -0.060 0.000 1.137 186 T HN 1.127 nan 8.240 nan 0.000 0.511 187 K N -0.016 120.374 120.400 -0.016 0.000 2.495 187 K HA 0.744 5.067 4.320 0.005 0.000 0.268 187 K C -1.666 174.722 176.600 -0.354 0.000 1.008 187 K CA -1.162 54.986 56.287 -0.232 0.000 0.882 187 K CB 1.736 34.075 32.500 -0.267 0.000 1.443 187 K HN 0.829 nan 8.250 nan 0.000 0.447 188 Y N -2.170 117.740 120.300 -0.649 0.000 2.644 188 Y HA 0.650 5.203 4.550 0.005 0.000 0.338 188 Y C -1.787 173.593 175.900 -0.867 0.000 1.119 188 Y CA -1.475 56.131 58.100 -0.823 0.000 1.060 188 Y CB 1.277 39.018 38.460 -1.198 0.000 1.294 188 Y HN 0.544 nan 8.280 nan 0.000 0.472 189 Y N 0.081 120.373 120.300 -0.013 0.000 2.331 189 Y HA 0.512 5.065 4.550 0.006 0.000 0.326 189 Y C -0.239 175.663 175.900 0.003 0.000 1.020 189 Y CA -1.154 56.926 58.100 -0.033 0.000 1.136 189 Y CB 2.361 40.790 38.460 -0.052 0.000 1.157 189 Y HN 0.689 nan 8.280 nan 0.000 0.444 190 S N 2.092 117.873 115.700 0.134 0.000 2.537 190 S HA 0.336 4.809 4.470 0.005 0.000 0.286 190 S C -0.126 174.504 174.600 0.050 0.000 1.299 190 S CA 0.086 58.312 58.200 0.043 0.000 1.067 190 S CB 0.248 63.460 63.200 0.020 0.000 0.864 190 S HN 0.582 nan 8.310 nan 0.000 0.494 191 T N 3.121 117.689 114.554 0.024 0.000 3.031 191 T HA 0.260 4.613 4.350 0.005 0.000 0.305 191 T C -0.199 174.527 174.700 0.043 0.000 0.985 191 T CA -0.654 61.470 62.100 0.040 0.000 1.008 191 T CB 1.350 70.262 68.868 0.072 0.000 1.005 191 T HN 0.489 nan 8.240 nan 0.000 0.444 192 T N 3.595 118.158 114.554 0.014 0.000 2.930 192 T HA 0.166 4.519 4.350 0.005 0.000 0.306 192 T C 0.815 175.527 174.700 0.020 0.000 1.045 192 T CA -0.081 62.029 62.100 0.016 0.000 1.134 192 T CB -0.095 68.768 68.868 -0.008 0.000 0.961 192 T HN 0.775 nan 8.240 nan 0.000 0.545 193 N N 0.279 119.006 118.700 0.045 0.000 2.727 193 N HA -0.246 4.497 4.740 0.005 0.000 0.249 193 N C 0.656 176.150 175.510 -0.027 0.000 1.048 193 N CA 0.825 53.875 53.050 -0.001 0.000 0.714 193 N CB -1.510 36.942 38.487 -0.059 0.000 0.959 193 N HN 0.886 nan 8.380 nan 0.000 0.544 194 Y N -0.437 119.817 120.300 -0.076 0.000 2.256 194 Y HA -0.230 4.323 4.550 0.005 0.000 0.288 194 Y C 1.998 177.851 175.900 -0.078 0.000 1.155 194 Y CA 1.441 59.498 58.100 -0.072 0.000 1.203 194 Y CB -0.213 38.213 38.460 -0.056 0.000 0.980 194 Y HN 0.307 nan 8.280 nan 0.000 0.530 195 D N 0.813 120.579 120.400 -1.056 0.000 2.264 195 D HA -0.164 4.479 4.640 0.005 0.000 0.208 195 D C 1.573 177.618 176.300 -0.424 0.000 0.966 195 D CA 1.358 54.812 54.000 -0.910 0.000 0.864 195 D CB -0.613 39.685 40.800 -0.837 0.000 0.933 195 D HN 0.560 nan 8.370 nan 0.000 0.499 196 S N -0.212 115.306 115.700 -0.303 0.000 2.557 196 S HA 0.190 4.663 4.470 0.005 0.000 0.223 196 S C 0.707 175.193 174.600 -0.191 0.000 0.969 196 S CA -0.637 57.436 58.200 -0.212 0.000 0.927 196 S CB -0.059 63.043 63.200 -0.163 0.000 0.806 196 S HN 0.023 nan 8.310 nan 0.000 0.489 197 V N 3.742 123.539 119.914 -0.195 0.000 2.458 197 V HA 0.061 4.184 4.120 0.005 0.000 0.287 197 V C 0.483 176.460 176.094 -0.194 0.000 1.009 197 V CA 0.019 62.217 62.300 -0.170 0.000 1.091 197 V CB -0.461 31.285 31.823 -0.128 0.000 0.960 197 V HN 0.537 nan 8.190 nan 0.000 0.476 198 N N 5.483 124.081 118.700 -0.169 0.000 2.529 198 N HA 0.389 5.132 4.740 0.005 0.000 0.278 198 N C -0.554 174.856 175.510 -0.168 0.000 1.146 198 N CA -0.573 52.363 53.050 -0.189 0.000 0.980 198 N CB 0.759 39.177 38.487 -0.114 0.000 1.124 198 N HN 0.469 nan 8.380 nan 0.000 0.458 199 M N 1.329 120.776 119.600 -0.255 0.000 2.456 199 M HA 0.262 4.745 4.480 0.005 0.000 0.324 199 M C -0.527 175.677 176.300 -0.160 0.000 1.124 199 M CA -0.452 54.733 55.300 -0.192 0.000 0.959 199 M CB 1.708 34.148 32.600 -0.265 0.000 1.692 199 M HN 0.314 nan 8.290 nan 0.000 0.444 200 T N 2.187 116.641 114.554 -0.165 0.000 2.756 200 T HA 0.633 4.986 4.350 0.005 0.000 0.290 200 T C -0.073 174.341 174.700 -0.477 0.000 0.985 200 T CA -0.519 61.393 62.100 -0.313 0.000 0.955 200 T CB 1.043 69.679 68.868 -0.387 0.000 0.930 200 T HN 0.697 nan 8.240 nan 0.000 0.451 201 A N 2.658 125.235 122.820 -0.405 0.000 2.301 201 A HA 0.686 5.009 4.320 0.005 0.000 0.298 201 A C 0.036 177.382 177.584 -0.396 0.000 1.185 201 A CA -0.550 51.309 52.037 -0.297 0.000 0.830 201 A CB 0.068 18.951 19.000 -0.195 0.000 1.112 201 A HN 0.892 nan 8.150 nan 0.000 0.508 202 F N 1.163 121.159 119.950 0.077 0.000 2.641 202 F HA 0.230 4.759 4.527 0.004 0.000 0.302 202 F C 0.873 176.728 175.800 0.092 0.000 1.098 202 F CA -0.047 57.996 58.000 0.072 0.000 1.318 202 F CB 0.294 39.319 39.000 0.042 0.000 1.035 202 F HN 0.745 nan 8.300 nan 0.000 0.551 203 C N -3.343 116.097 119.300 0.232 0.000 3.332 203 C HA 0.544 5.007 4.460 0.005 0.000 0.329 203 C C -0.651 174.471 174.990 0.220 0.000 1.434 203 C CA -1.413 57.724 59.018 0.198 0.000 1.314 203 C CB 0.879 28.734 27.740 0.191 0.000 1.664 203 C HN -0.030 nan 8.230 nan 0.000 0.457 204 D N 1.081 121.561 120.400 0.134 0.000 2.423 204 D HA 0.560 5.203 4.640 0.005 0.000 0.238 204 D C -0.328 176.057 176.300 0.142 0.000 1.142 204 D CA 0.632 54.654 54.000 0.036 0.000 0.884 204 D CB 0.328 41.069 40.800 -0.099 0.000 1.199 204 D HN 0.658 nan 8.370 nan 0.000 0.438 205 F N -0.734 119.143 119.950 -0.121 0.000 2.643 205 F HA 0.649 5.179 4.527 0.005 0.000 0.314 205 F C -1.556 174.143 175.800 -0.169 0.000 1.096 205 F CA -1.219 56.767 58.000 -0.023 0.000 0.953 205 F CB 0.971 40.047 39.000 0.126 0.000 1.345 205 F HN 0.140 nan 8.300 nan 0.000 0.468 206 Y N 1.461 121.977 120.300 0.361 0.000 2.562 206 Y HA 0.716 5.270 4.550 0.006 0.000 0.343 206 Y C -0.534 175.638 175.900 0.453 0.000 1.025 206 Y CA -1.388 56.888 58.100 0.293 0.000 1.082 206 Y CB 1.857 40.412 38.460 0.158 0.000 1.264 206 Y HN 0.396 nan 8.280 nan 0.000 0.478 207 I N 3.727 124.643 120.570 0.578 0.000 2.406 207 I HA 0.432 4.605 4.170 0.005 0.000 0.290 207 I C -0.720 175.690 176.117 0.488 0.000 0.999 207 I CA -0.812 60.801 61.300 0.523 0.000 1.124 207 I CB 1.226 39.475 38.000 0.416 0.000 1.289 207 I HN 0.518 nan 8.210 nan 0.000 0.441 208 I N 7.733 128.602 120.570 0.500 0.000 2.499 208 I HA 0.330 4.503 4.170 0.005 0.000 0.288 208 I C -2.402 173.885 176.117 0.283 0.000 1.048 208 I CA -1.886 59.641 61.300 0.378 0.000 1.062 208 I CB 2.868 41.057 38.000 0.315 0.000 1.238 208 I HN 0.248 nan 8.210 nan 0.000 0.426 209 P HA 0.114 nan 4.420 nan 0.000 0.272 209 P C 0.341 177.536 177.300 -0.174 0.000 1.223 209 P CA -0.330 62.478 63.100 -0.487 0.000 0.784 209 P CB 1.099 32.519 31.700 -0.466 0.000 0.923 210 R N 1.624 121.957 120.500 -0.278 0.000 2.139 210 R HA -0.215 4.129 4.340 0.005 0.000 0.243 210 R C 1.579 177.838 176.300 -0.068 0.000 1.145 210 R CA 1.859 57.881 56.100 -0.129 0.000 0.976 210 R CB -0.279 29.834 30.300 -0.312 0.000 0.866 210 R HN 0.431 nan 8.270 nan 0.000 0.449 211 E N 0.233 120.362 120.200 -0.117 0.000 2.209 211 E HA -0.159 4.194 4.350 0.005 0.000 0.196 211 E C 0.462 177.039 176.600 -0.039 0.000 0.993 211 E CA 1.223 57.578 56.400 -0.075 0.000 0.819 211 E CB 0.140 29.794 29.700 -0.078 0.000 0.745 211 E HN 0.456 nan 8.360 nan 0.000 0.477 212 E N 0.018 120.207 120.200 -0.019 0.000 2.609 212 E HA 0.032 4.385 4.350 0.005 0.000 0.208 212 E C 0.671 177.268 176.600 -0.005 0.000 1.013 212 E CA -0.143 56.249 56.400 -0.012 0.000 1.093 212 E CB 0.375 30.074 29.700 -0.001 0.000 1.129 212 E HN 0.250 nan 8.360 nan 0.000 0.450 213 E N 1.074 121.292 120.200 0.030 0.000 2.160 213 E HA -0.224 4.129 4.350 0.005 0.000 0.195 213 E C 1.990 178.539 176.600 -0.085 0.000 0.991 213 E CA 1.611 58.028 56.400 0.028 0.000 0.810 213 E CB 0.136 29.915 29.700 0.131 0.000 0.742 213 E HN 0.245 nan 8.360 nan 0.000 0.466 214 S N -0.674 114.978 115.700 -0.080 0.000 2.383 214 S HA -0.178 4.295 4.470 0.005 0.000 0.229 214 S C 2.003 176.483 174.600 -0.200 0.000 1.030 214 S CA 1.711 59.843 58.200 -0.113 0.000 1.002 214 S CB -0.663 62.486 63.200 -0.086 0.000 0.829 214 S HN 0.255 nan 8.310 nan 0.000 0.467 215 T N 1.070 115.483 114.554 -0.235 0.000 2.737 215 T HA -0.090 4.263 4.350 0.005 0.000 0.265 215 T C 2.094 176.419 174.700 -0.624 0.000 1.038 215 T CA 1.185 63.026 62.100 -0.432 0.000 1.144 215 T CB -1.086 67.590 68.868 -0.320 0.000 0.866 215 T HN 0.651 nan 8.240 nan 0.000 0.434 216 C N 1.697 120.778 119.300 -0.365 0.000 2.413 216 C HA -0.149 4.314 4.460 0.005 0.000 0.276 216 C C 2.973 177.700 174.990 -0.439 0.000 1.236 216 C CA 1.646 60.459 59.018 -0.343 0.000 1.735 216 C CB -1.407 26.112 27.740 -0.369 0.000 2.031 216 C HN 0.570 nan 8.230 nan 0.000 0.474 217 T N -0.013 114.331 114.554 -0.350 0.000 2.788 217 T HA -0.178 4.176 4.350 0.005 0.000 0.268 217 T C 1.605 176.148 174.700 -0.262 0.000 1.044 217 T CA 1.918 63.854 62.100 -0.273 0.000 1.139 217 T CB -0.393 68.433 68.868 -0.069 0.000 0.867 217 T HN 0.689 nan 8.240 nan 0.000 0.454 218 E N 0.573 120.596 120.200 -0.294 0.000 2.058 218 E HA -0.132 4.221 4.350 0.005 0.000 0.194 218 E C 1.751 178.249 176.600 -0.170 0.000 0.997 218 E CA 1.571 57.819 56.400 -0.254 0.000 0.801 218 E CB -0.427 29.074 29.700 -0.332 0.000 0.746 218 E HN 0.753 nan 8.360 nan 0.000 0.450 219 Y N -0.343 119.849 120.300 -0.181 0.000 2.200 219 Y HA -0.164 4.389 4.550 0.005 0.000 0.290 219 Y C 2.210 177.983 175.900 -0.212 0.000 1.137 219 Y CA 0.205 58.194 58.100 -0.186 0.000 1.163 219 Y CB -0.078 38.257 38.460 -0.209 0.000 0.988 219 Y HN 0.103 nan 8.280 nan 0.000 0.518 220 I N 0.574 121.035 120.570 -0.182 0.000 2.208 220 I HA -0.322 3.852 4.170 0.005 0.000 0.245 220 I C 1.777 177.812 176.117 -0.137 0.000 1.097 220 I CA 1.442 62.570 61.300 -0.287 0.000 1.363 220 I CB -1.136 36.447 38.000 -0.695 0.000 1.051 220 I HN 0.375 nan 8.210 nan 0.000 0.413 221 N N 1.234 119.867 118.700 -0.112 0.000 2.142 221 N HA -0.134 4.609 4.740 0.005 0.000 0.186 221 N C 1.234 176.744 175.510 -0.001 0.000 1.023 221 N CA 1.317 54.344 53.050 -0.039 0.000 0.852 221 N CB -0.228 38.236 38.487 -0.038 0.000 0.998 221 N HN 0.557 nan 8.380 nan 0.000 0.424 222 N N -1.110 117.592 118.700 0.004 0.000 2.145 222 N HA 0.294 5.038 4.740 0.005 0.000 0.219 222 N C 0.222 175.755 175.510 0.037 0.000 1.266 222 N CA 0.342 53.408 53.050 0.026 0.000 0.902 222 N CB 1.799 40.299 38.487 0.022 0.000 1.078 222 N HN 0.135 nan 8.380 nan 0.000 0.513 223 G N 0.810 109.634 108.800 0.040 0.000 2.707 223 G HA2 -0.172 3.791 3.960 0.005 0.000 0.686 223 G HA3 -0.172 3.791 3.960 0.005 0.000 0.686 223 G C -0.654 174.233 174.900 -0.022 0.000 1.315 223 G CA -0.893 44.210 45.100 0.006 0.000 0.832 223 G HN 0.037 nan 8.290 nan 0.000 0.573 224 L N 0.000 121.125 121.223 -0.164 0.000 2.949 224 L HA 0.000 4.343 4.340 0.005 0.000 0.249 224 L CA 0.000 54.641 54.840 -0.331 0.000 0.813 224 L CB 0.000 41.808 42.059 -0.418 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502