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 1yax_1_A DATA FIRST_RESID 44 DATA SEQUENCE MDKTTFRLLR GESNLFYTLA KWENNKISVE LPENLDMQSP TMTLIYDETG DATA SEQUENCE KLLWTQRNIP WLIKSIQPEW LKTNGFHEIE TNVDATSTLL SEDHSAQEKL DATA SEQUENCE KEVREDDDDA EMTHSVAVNI YPATARMPQL TIVVVDTIPI ELKRSYMHHH DATA SEQUENCE HHH 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 44 M HA 0.000 nan 4.480 nan 0.000 0.227 44 M C 0.000 176.217 176.300 -0.138 0.000 1.140 44 M CA 0.000 55.194 55.300 -0.176 0.000 0.988 44 M CB 0.000 32.427 32.600 -0.288 0.000 1.302 45 D N 1.591 121.930 120.400 -0.102 0.000 2.493 45 D HA 0.367 5.014 4.640 0.012 0.000 0.240 45 D C 1.161 177.436 176.300 -0.041 0.000 1.142 45 D CA 1.480 55.446 54.000 -0.057 0.000 0.872 45 D CB 1.603 42.384 40.800 -0.032 0.000 1.173 45 D HN 0.732 nan 8.370 nan 0.000 0.467 46 K N 1.750 122.142 120.400 -0.014 0.000 2.116 46 K HA -0.054 4.273 4.320 0.012 0.000 0.203 46 K C 2.057 178.714 176.600 0.094 0.000 1.052 46 K CA 1.488 57.792 56.287 0.029 0.000 0.952 46 K CB -0.920 31.587 32.500 0.010 0.000 0.729 46 K HN 0.566 nan 8.250 nan 0.000 0.446 47 T N 0.810 115.400 114.554 0.060 0.000 2.788 47 T HA -0.124 4.233 4.350 0.012 0.000 0.268 47 T C 2.171 176.914 174.700 0.072 0.000 1.044 47 T CA 1.900 64.040 62.100 0.066 0.000 1.139 47 T CB -0.344 68.553 68.868 0.048 0.000 0.867 47 T HN 0.609 nan 8.240 nan 0.000 0.454 48 T N 1.754 116.345 114.554 0.062 0.000 2.708 48 T HA -0.063 4.294 4.350 0.012 0.000 0.266 48 T C 1.538 176.295 174.700 0.094 0.000 1.037 48 T CA 1.156 63.296 62.100 0.065 0.000 1.146 48 T CB -0.551 68.337 68.868 0.033 0.000 0.865 48 T HN 0.402 nan 8.240 nan 0.000 0.435 49 F N 2.662 122.568 119.950 -0.072 0.000 2.091 49 F HA -0.167 4.366 4.527 0.011 0.000 0.299 49 F C 2.418 178.261 175.800 0.071 0.000 1.103 49 F CA 1.381 59.352 58.000 -0.048 0.000 1.228 49 F CB -0.171 38.735 39.000 -0.157 0.000 0.984 49 F HN -0.063 nan 8.300 nan 0.000 0.477 50 R N 0.165 120.689 120.500 0.041 0.000 2.081 50 R HA -0.164 4.183 4.340 0.012 0.000 0.235 50 R C 2.245 178.500 176.300 -0.075 0.000 1.131 50 R CA 1.765 57.839 56.100 -0.044 0.000 0.960 50 R CB -1.210 29.137 30.300 0.078 0.000 0.856 50 R HN 0.428 nan 8.270 nan 0.000 0.436 51 L N 0.979 122.198 121.223 -0.006 0.000 2.027 51 L HA -0.102 4.245 4.340 0.012 0.000 0.206 51 L C 2.133 179.016 176.870 0.022 0.000 1.074 51 L CA 1.561 56.415 54.840 0.022 0.000 0.745 51 L CB -0.258 41.832 42.059 0.052 0.000 0.898 51 L HN 0.067 nan 8.230 nan 0.000 0.433 52 L N -0.793 120.448 121.223 0.030 0.000 2.068 52 L HA -0.101 4.246 4.340 0.012 0.000 0.204 52 L C 2.819 179.688 176.870 -0.001 0.000 1.076 52 L CA 1.186 56.062 54.840 0.059 0.000 0.753 52 L CB -0.542 41.611 42.059 0.156 0.000 0.910 52 L HN 0.272 nan 8.230 nan 0.000 0.439 53 R N 0.833 121.254 120.500 -0.131 0.000 2.081 53 R HA -0.109 4.238 4.340 0.012 0.000 0.235 53 R C 2.164 178.412 176.300 -0.087 0.000 1.131 53 R CA 1.653 57.633 56.100 -0.201 0.000 0.960 53 R CB -0.967 28.972 30.300 -0.602 0.000 0.856 53 R HN 0.293 nan 8.270 nan 0.000 0.436 54 G N -0.140 108.605 108.800 -0.091 0.000 2.440 54 G HA2 -0.324 3.643 3.960 0.012 0.000 0.218 54 G HA3 -0.324 3.643 3.960 0.012 0.000 0.218 54 G C 1.426 176.357 174.900 0.052 0.000 1.154 54 G CA 0.984 46.077 45.100 -0.012 0.000 0.767 54 G HN 0.465 nan 8.290 nan 0.000 0.552 55 E N 0.573 120.820 120.200 0.078 0.000 2.072 55 E HA -0.089 4.268 4.350 0.012 0.000 0.191 55 E C 2.653 179.400 176.600 0.245 0.000 0.985 55 E CA 1.337 57.837 56.400 0.167 0.000 0.801 55 E CB -0.496 29.306 29.700 0.170 0.000 0.750 55 E HN 0.274 nan 8.360 nan 0.000 0.452 56 S N -0.198 115.605 115.700 0.173 0.000 2.359 56 S HA -0.163 4.314 4.470 0.012 0.000 0.224 56 S C 1.748 176.480 174.600 0.219 0.000 1.035 56 S CA 1.544 59.869 58.200 0.208 0.000 1.018 56 S CB -0.425 62.894 63.200 0.199 0.000 0.876 56 S HN 0.320 nan 8.310 nan 0.000 0.448 57 N N 1.188 120.008 118.700 0.200 0.000 2.188 57 N HA -0.032 4.715 4.740 0.012 0.000 0.184 57 N C 1.657 177.231 175.510 0.106 0.000 1.018 57 N CA 1.016 54.170 53.050 0.174 0.000 0.858 57 N CB -0.708 37.870 38.487 0.152 0.000 0.989 57 N HN 0.389 nan 8.380 nan 0.000 0.426 58 L N -0.305 120.964 121.223 0.077 0.000 2.056 58 L HA -0.004 4.343 4.340 0.012 0.000 0.207 58 L C 1.838 178.634 176.870 -0.123 0.000 1.078 58 L CA 1.355 56.180 54.840 -0.026 0.000 0.749 58 L CB -0.479 41.554 42.059 -0.045 0.000 0.901 58 L HN -0.030 nan 8.230 nan 0.000 0.433 59 F N -1.698 118.201 119.950 -0.084 0.000 2.186 59 F HA -0.228 4.304 4.527 0.009 0.000 0.299 59 F C 2.347 178.010 175.800 -0.228 0.000 1.090 59 F CA 1.914 59.817 58.000 -0.163 0.000 1.307 59 F CB -0.613 38.303 39.000 -0.140 0.000 1.019 59 F HN 0.187 nan 8.300 nan 0.000 0.489 60 Y N 1.168 121.348 120.300 -0.200 0.000 2.128 60 Y HA -0.328 4.223 4.550 0.003 0.000 0.284 60 Y C 2.731 178.480 175.900 -0.252 0.000 1.154 60 Y CA 2.186 60.047 58.100 -0.399 0.000 1.149 60 Y CB -0.819 37.132 38.460 -0.849 0.000 0.976 60 Y HN 0.113 nan 8.280 nan 0.000 0.505 61 T N -1.579 112.813 114.554 -0.271 0.000 2.962 61 T HA -0.132 4.225 4.350 0.012 0.000 0.270 61 T C 1.512 176.031 174.700 -0.301 0.000 1.088 61 T CA 1.560 63.489 62.100 -0.285 0.000 1.127 61 T CB -0.603 68.200 68.868 -0.108 0.000 0.883 61 T HN 0.439 nan 8.240 nan 0.000 0.493 62 L N 0.342 121.377 121.223 -0.314 0.000 2.585 62 L HA 0.486 4.833 4.340 0.012 0.000 0.226 62 L C 1.434 178.124 176.870 -0.300 0.000 1.113 62 L CA -0.401 54.256 54.840 -0.305 0.000 0.876 62 L CB -0.246 41.581 42.059 -0.387 0.000 1.072 62 L HN 0.253 nan 8.230 nan 0.000 0.468 63 A N 0.989 123.612 122.820 -0.328 0.000 2.354 63 A HA 0.648 4.975 4.320 0.012 0.000 0.269 63 A C 0.155 177.611 177.584 -0.213 0.000 1.109 63 A CA -0.057 51.811 52.037 -0.281 0.000 0.800 63 A CB 0.358 19.198 19.000 -0.266 0.000 1.045 63 A HN 0.176 nan 8.150 nan 0.000 0.489 64 K N 1.942 122.272 120.400 -0.117 0.000 2.385 64 K HA 0.612 4.939 4.320 0.012 0.000 0.248 64 K C -1.066 175.594 176.600 0.101 0.000 0.955 64 K CA -0.480 55.789 56.287 -0.031 0.000 0.816 64 K CB 1.533 34.003 32.500 -0.051 0.000 1.250 64 K HN 1.088 nan 8.250 nan 0.000 0.434 65 W N 1.668 122.920 121.300 -0.080 0.000 2.393 65 W HA 0.580 5.250 4.660 0.018 0.000 0.315 65 W C -0.669 175.832 176.519 -0.030 0.000 1.009 65 W CA 0.084 57.402 57.345 -0.045 0.000 1.313 65 W CB 0.719 30.160 29.460 -0.032 0.000 1.269 65 W HN 1.047 nan 8.180 nan 0.000 0.420 66 E N 3.485 123.473 120.200 -0.353 0.000 2.314 66 E HA 0.308 4.665 4.350 0.012 0.000 0.272 66 E C 0.113 176.454 176.600 -0.431 0.000 0.884 66 E CA -0.741 55.471 56.400 -0.314 0.000 0.753 66 E CB 1.131 30.740 29.700 -0.152 0.000 1.213 66 E HN 0.475 nan 8.360 nan 0.000 0.432 67 N N 1.203 119.699 118.700 -0.341 0.000 2.740 67 N HA -0.217 4.530 4.740 0.012 0.000 0.248 67 N C -0.365 174.897 175.510 -0.414 0.000 1.062 67 N CA 1.203 54.083 53.050 -0.283 0.000 0.704 67 N CB -1.625 36.748 38.487 -0.191 0.000 0.968 67 N HN 0.926 nan 8.380 nan 0.000 0.547 68 N N -0.757 117.549 118.700 -0.656 0.000 2.686 68 N HA -0.261 4.486 4.740 0.012 0.000 0.261 68 N C -0.438 174.496 175.510 -0.960 0.000 1.001 68 N CA 1.766 54.307 53.050 -0.848 0.000 0.764 68 N CB -0.322 38.043 38.487 -0.203 0.000 0.898 68 N HN 0.705 nan 8.380 nan 0.000 0.544 69 K N 0.456 120.053 120.400 -1.338 0.000 2.572 69 K HA 0.415 4.742 4.320 0.012 0.000 0.263 69 K C -1.686 174.688 176.600 -0.377 0.000 0.932 69 K CA -0.812 55.107 56.287 -0.613 0.000 0.838 69 K CB 1.117 33.440 32.500 -0.295 0.000 1.366 69 K HN 0.046 nan 8.250 nan 0.000 0.425 70 I N 3.887 124.490 120.570 0.054 0.000 2.396 70 I HA 0.372 4.549 4.170 0.012 0.000 0.292 70 I C -0.638 175.542 176.117 0.105 0.000 0.999 70 I CA 0.385 61.797 61.300 0.187 0.000 1.310 70 I CB 1.283 39.462 38.000 0.299 0.000 1.404 70 I HN 0.876 nan 8.210 nan 0.000 0.496 71 S N 6.775 122.474 115.700 -0.001 0.000 2.632 71 S HA 0.788 5.265 4.470 0.012 0.000 0.289 71 S C -1.019 173.448 174.600 -0.223 0.000 1.115 71 S CA -0.707 57.475 58.200 -0.029 0.000 0.889 71 S CB 2.166 65.377 63.200 0.019 0.000 1.116 71 S HN 0.348 nan 8.310 nan 0.000 0.486 72 V N 1.458 121.215 119.914 -0.262 0.000 2.588 72 V HA 0.502 4.629 4.120 0.012 0.000 0.304 72 V C -0.088 175.905 176.094 -0.167 0.000 1.042 72 V CA -0.706 61.378 62.300 -0.359 0.000 0.877 72 V CB 1.489 32.884 31.823 -0.714 0.000 0.996 72 V HN 1.040 nan 8.190 nan 0.000 0.425 73 E N 3.196 123.286 120.200 -0.184 0.000 2.313 73 E HA 0.335 4.692 4.350 0.012 0.000 0.276 73 E C -0.906 175.610 176.600 -0.140 0.000 1.031 73 E CA -0.751 55.572 56.400 -0.128 0.000 0.857 73 E CB 1.391 31.013 29.700 -0.131 0.000 1.040 73 E HN 0.557 nan 8.360 nan 0.000 0.408 74 L N 7.697 128.874 121.223 -0.075 0.000 2.325 74 L HA 0.343 4.690 4.340 0.012 0.000 0.284 74 L C -2.222 174.602 176.870 -0.077 0.000 1.089 74 L CA -1.585 53.214 54.840 -0.068 0.000 0.836 74 L CB 0.526 42.577 42.059 -0.014 0.000 1.184 74 L HN 0.471 nan 8.230 nan 0.000 0.444 75 P HA 0.202 nan 4.420 nan 0.000 0.278 75 P C -0.547 176.719 177.300 -0.056 0.000 1.238 75 P CA -0.517 62.531 63.100 -0.086 0.000 0.794 75 P CB 0.806 32.440 31.700 -0.109 0.000 0.955 76 E N 1.164 121.337 120.200 -0.044 0.000 2.442 76 E HA -0.048 4.309 4.350 0.012 0.000 0.260 76 E C 0.405 176.989 176.600 -0.028 0.000 1.148 76 E CA 0.047 56.429 56.400 -0.030 0.000 0.976 76 E CB -0.085 29.600 29.700 -0.026 0.000 0.967 76 E HN 0.407 nan 8.360 nan 0.000 0.454 77 N N 0.223 118.912 118.700 -0.018 0.000 2.710 77 N HA -0.225 4.522 4.740 0.012 0.000 0.249 77 N C -0.659 174.842 175.510 -0.014 0.000 1.059 77 N CA 0.649 53.691 53.050 -0.013 0.000 0.720 77 N CB -1.406 37.073 38.487 -0.013 0.000 0.983 77 N HN 0.259 nan 8.380 nan 0.000 0.544 78 L N -1.361 119.852 121.223 -0.016 0.000 2.268 78 L HA 0.519 4.866 4.340 0.012 0.000 0.289 78 L C 1.044 177.914 176.870 0.000 0.000 1.064 78 L CA 0.385 55.216 54.840 -0.015 0.000 0.824 78 L CB 0.391 42.433 42.059 -0.028 0.000 1.202 78 L HN 0.144 nan 8.230 nan 0.000 0.433 79 D N 4.785 125.189 120.400 0.006 0.000 2.234 79 D HA 0.148 4.795 4.640 0.012 0.000 0.205 79 D C 0.601 176.914 176.300 0.022 0.000 0.962 79 D CA 1.662 55.669 54.000 0.013 0.000 0.855 79 D CB -0.218 40.590 40.800 0.013 0.000 0.951 79 D HN 0.734 nan 8.370 nan 0.000 0.500 80 M N -3.067 116.549 119.600 0.027 0.000 2.593 80 M HA 0.501 4.988 4.480 0.012 0.000 0.290 80 M C -1.265 175.061 176.300 0.043 0.000 1.244 80 M CA -1.034 54.290 55.300 0.039 0.000 0.857 80 M CB 2.101 34.729 32.600 0.047 0.000 1.738 80 M HN -0.246 nan 8.290 nan 0.000 0.461 81 Q N 1.825 121.656 119.800 0.053 0.000 2.337 81 Q HA 0.282 4.629 4.340 0.012 0.000 0.255 81 Q C -0.550 175.486 176.000 0.059 0.000 0.997 81 Q CA 0.131 55.968 55.803 0.057 0.000 0.925 81 Q CB 1.473 30.245 28.738 0.057 0.000 1.212 81 Q HN 0.977 nan 8.270 nan 0.000 0.436 82 S N 4.614 120.355 115.700 0.069 0.000 2.558 82 S HA 0.064 4.541 4.470 0.012 0.000 0.293 82 S C -2.013 172.617 174.600 0.050 0.000 1.292 82 S CA -0.738 57.505 58.200 0.071 0.000 1.063 82 S CB 0.355 63.616 63.200 0.102 0.000 0.831 82 S HN 0.355 nan 8.310 nan 0.000 0.499 83 P HA 0.257 nan 4.420 nan 0.000 0.219 83 P C -0.827 176.490 177.300 0.029 0.000 1.832 83 P CA -0.299 62.795 63.100 -0.011 0.000 1.014 83 P CB -0.478 31.208 31.700 -0.023 0.000 1.939 84 T N -1.922 112.656 114.554 0.040 0.000 2.853 84 T HA 0.636 4.993 4.350 0.012 0.000 0.311 84 T C -0.880 173.836 174.700 0.028 0.000 1.307 84 T CA -0.789 61.341 62.100 0.050 0.000 1.019 84 T CB 1.741 70.655 68.868 0.075 0.000 1.264 84 T HN 0.003 nan 8.240 nan 0.000 0.497 85 M N 2.171 121.769 119.600 -0.004 0.000 2.204 85 M HA 0.470 4.957 4.480 0.012 0.000 0.293 85 M C -1.335 174.913 176.300 -0.086 0.000 0.994 85 M CA -0.154 55.117 55.300 -0.049 0.000 0.925 85 M CB 1.772 34.324 32.600 -0.080 0.000 1.577 85 M HN 0.969 nan 8.290 nan 0.000 0.439 86 T N 5.352 119.806 114.554 -0.167 0.000 2.824 86 T HA 0.714 5.071 4.350 0.012 0.000 0.280 86 T C -0.583 174.041 174.700 -0.126 0.000 0.995 86 T CA -0.588 61.357 62.100 -0.258 0.000 1.009 86 T CB 1.232 69.618 68.868 -0.803 0.000 0.955 86 T HN 0.448 nan 8.240 nan 0.000 0.452 87 L N 3.435 124.627 121.223 -0.051 0.000 2.342 87 L HA 0.644 4.991 4.340 0.012 0.000 0.271 87 L C -0.211 176.667 176.870 0.013 0.000 1.008 87 L CA -0.767 54.050 54.840 -0.038 0.000 0.818 87 L CB 1.604 43.648 42.059 -0.025 0.000 1.296 87 L HN 0.637 nan 8.230 nan 0.000 0.427 88 I N 2.134 122.674 120.570 -0.050 0.000 2.436 88 I HA 0.413 4.590 4.170 0.012 0.000 0.289 88 I C -1.142 174.904 176.117 -0.118 0.000 1.010 88 I CA -0.596 60.727 61.300 0.038 0.000 1.098 88 I CB 1.906 39.974 38.000 0.112 0.000 1.266 88 I HN 0.423 nan 8.210 nan 0.000 0.434 89 Y N 3.122 123.478 120.300 0.094 0.000 2.524 89 Y HA 0.352 4.907 4.550 0.009 0.000 0.344 89 Y C 0.070 176.007 175.900 0.063 0.000 1.012 89 Y CA -1.005 57.140 58.100 0.075 0.000 1.068 89 Y CB 1.420 39.910 38.460 0.051 0.000 1.249 89 Y HN 0.567 nan 8.280 nan 0.000 0.468 90 D N 0.161 120.688 120.400 0.210 0.000 2.466 90 D HA 0.230 4.877 4.640 0.012 0.000 0.262 90 D C 1.066 177.424 176.300 0.097 0.000 1.177 90 D CA 0.127 54.192 54.000 0.109 0.000 1.035 90 D CB 0.271 41.118 40.800 0.079 0.000 1.105 90 D HN 0.731 nan 8.370 nan 0.000 0.551 91 E N -0.783 119.442 120.200 0.041 0.000 2.209 91 E HA -0.150 4.207 4.350 0.012 0.000 0.196 91 E C 1.889 178.508 176.600 0.032 0.000 0.993 91 E CA 1.944 58.360 56.400 0.027 0.000 0.819 91 E CB -1.339 28.364 29.700 0.004 0.000 0.745 91 E HN 0.576 nan 8.360 nan 0.000 0.477 92 T N -1.512 113.070 114.554 0.047 0.000 2.951 92 T HA 0.312 4.669 4.350 0.012 0.000 0.268 92 T C 1.744 176.473 174.700 0.048 0.000 1.073 92 T CA 1.449 63.575 62.100 0.044 0.000 1.134 92 T CB -0.023 68.876 68.868 0.052 0.000 0.884 92 T HN 1.142 nan 8.240 nan 0.000 0.479 93 G N 1.356 110.207 108.800 0.084 0.000 2.179 93 G HA2 -0.202 3.765 3.960 0.012 0.000 0.220 93 G HA3 -0.202 3.765 3.960 0.012 0.000 0.220 93 G C 0.114 175.158 174.900 0.241 0.000 0.990 93 G CA -0.095 45.063 45.100 0.097 0.000 0.646 93 G HN 0.513 nan 8.290 nan 0.000 0.517 94 K N 0.709 121.227 120.400 0.197 0.000 2.379 94 K HA 0.430 4.757 4.320 0.012 0.000 0.284 94 K C 0.441 177.138 176.600 0.162 0.000 1.044 94 K CA -0.747 55.638 56.287 0.163 0.000 0.974 94 K CB 0.306 32.870 32.500 0.106 0.000 0.962 94 K HN 0.140 nan 8.250 nan 0.000 0.474 95 L N 6.169 127.413 121.223 0.036 0.000 2.477 95 L HA -0.002 4.345 4.340 0.012 0.000 0.272 95 L C 0.485 177.292 176.870 -0.105 0.000 1.157 95 L CA 0.771 55.458 54.840 -0.255 0.000 0.889 95 L CB 0.399 42.302 42.059 -0.260 0.000 1.158 95 L HN 0.796 nan 8.230 nan 0.000 0.473 96 L N 4.056 125.232 121.223 -0.077 0.000 2.425 96 L HA 0.219 4.566 4.340 0.012 0.000 0.215 96 L C -0.433 176.532 176.870 0.159 0.000 1.065 96 L CA -0.155 54.735 54.840 0.084 0.000 0.842 96 L CB 0.231 42.396 42.059 0.177 0.000 1.033 96 L HN 0.610 nan 8.230 nan 0.000 0.474 97 W N -0.605 120.617 121.300 -0.131 0.000 3.624 97 W HA 0.391 5.059 4.660 0.014 0.000 0.312 97 W C -0.920 175.493 176.519 -0.177 0.000 1.203 97 W CA -0.471 56.810 57.345 -0.107 0.000 1.225 97 W CB 1.628 31.061 29.460 -0.045 0.000 1.321 97 W HN -0.390 nan 8.180 nan 0.000 0.506 98 T N 3.796 118.009 114.554 -0.568 0.000 2.921 98 T HA 0.143 4.500 4.350 0.012 0.000 0.297 98 T C 0.274 174.469 174.700 -0.841 0.000 1.013 98 T CA -0.290 61.517 62.100 -0.490 0.000 0.990 98 T CB 2.093 70.748 68.868 -0.355 0.000 1.023 98 T HN 0.712 nan 8.240 nan 0.000 0.447 99 Q N 2.916 122.407 119.800 -0.513 0.000 2.123 99 Q HA 0.146 4.493 4.340 0.012 0.000 0.199 99 Q C 0.191 176.014 176.000 -0.295 0.000 0.966 99 Q CA 0.970 56.531 55.803 -0.404 0.000 0.845 99 Q CB 0.310 29.037 28.738 -0.019 0.000 0.907 99 Q HN 0.525 nan 8.270 nan 0.000 0.439 100 R N 0.350 120.702 120.500 -0.246 0.000 2.651 100 R HA 0.257 4.604 4.340 0.012 0.000 0.278 100 R C -1.193 174.984 176.300 -0.206 0.000 1.010 100 R CA -0.486 55.500 56.100 -0.191 0.000 0.896 100 R CB 1.077 31.300 30.300 -0.128 0.000 1.211 100 R HN 0.101 nan 8.270 nan 0.000 0.456 101 N N 4.188 122.783 118.700 -0.176 0.000 2.895 101 N HA 0.054 4.801 4.740 0.012 0.000 0.277 101 N C -0.654 174.768 175.510 -0.147 0.000 1.185 101 N CA -0.029 52.923 53.050 -0.163 0.000 1.106 101 N CB 0.361 38.769 38.487 -0.132 0.000 1.422 101 N HN 0.353 nan 8.380 nan 0.000 0.521 102 I N 4.543 124.987 120.570 -0.210 0.000 2.310 102 I HA 0.233 4.410 4.170 0.012 0.000 0.287 102 I C -1.441 174.499 176.117 -0.295 0.000 1.073 102 I CA -2.499 58.634 61.300 -0.278 0.000 1.216 102 I CB 0.569 38.271 38.000 -0.496 0.000 1.415 102 I HN 0.255 nan 8.210 nan 0.000 0.480 103 P HA -0.134 nan 4.420 nan 0.000 0.218 103 P C 1.806 179.084 177.300 -0.037 0.000 1.149 103 P CA 1.394 64.449 63.100 -0.076 0.000 0.817 103 P CB -0.027 31.672 31.700 -0.002 0.000 0.785 104 W N 0.581 121.864 121.300 -0.028 0.000 2.418 104 W HA -0.042 4.626 4.660 0.013 0.000 0.292 104 W C 1.501 178.006 176.519 -0.022 0.000 1.213 104 W CA 0.037 57.368 57.345 -0.024 0.000 1.283 104 W CB -1.486 27.962 29.460 -0.020 0.000 1.119 104 W HN -0.168 nan 8.180 nan 0.000 0.542 105 L N 1.827 122.459 121.223 -0.984 0.000 2.072 105 L HA -0.022 4.325 4.340 0.012 0.000 0.205 105 L C 2.535 179.188 176.870 -0.362 0.000 1.079 105 L CA 1.755 55.994 54.840 -1.001 0.000 0.752 105 L CB -0.963 40.285 42.059 -1.351 0.000 0.906 105 L HN -0.105 nan 8.230 nan 0.000 0.436 106 I N 0.351 120.751 120.570 -0.284 0.000 2.248 106 I HA -0.351 3.826 4.170 0.012 0.000 0.248 106 I C 2.814 178.895 176.117 -0.060 0.000 1.107 106 I CA 1.894 63.123 61.300 -0.119 0.000 1.373 106 I CB -0.655 37.277 38.000 -0.114 0.000 1.055 106 I HN 0.373 nan 8.210 nan 0.000 0.418 107 K N -0.082 120.284 120.400 -0.056 0.000 2.217 107 K HA -0.070 4.257 4.320 0.012 0.000 0.202 107 K C 1.999 178.565 176.600 -0.056 0.000 1.051 107 K CA 1.617 57.884 56.287 -0.033 0.000 0.952 107 K CB -1.075 31.433 32.500 0.012 0.000 0.736 107 K HN 0.321 nan 8.250 nan 0.000 0.453 108 S N 0.279 115.968 115.700 -0.018 0.000 2.442 108 S HA 0.090 4.567 4.470 0.012 0.000 0.236 108 S C 0.826 175.296 174.600 -0.217 0.000 1.007 108 S CA 0.277 58.466 58.200 -0.019 0.000 0.965 108 S CB -0.350 62.940 63.200 0.150 0.000 0.773 108 S HN 0.529 nan 8.310 nan 0.000 0.504 109 I N 2.489 122.948 120.570 -0.185 0.000 2.421 109 I HA 0.057 4.234 4.170 0.012 0.000 0.291 109 I C 0.335 176.135 176.117 -0.527 0.000 1.089 109 I CA 0.010 61.146 61.300 -0.274 0.000 1.354 109 I CB 0.480 38.485 38.000 0.010 0.000 1.413 109 I HN 0.131 nan 8.210 nan 0.000 0.513 110 Q N 8.049 127.172 119.800 -1.129 0.000 2.288 110 Q HA 0.157 4.504 4.340 0.012 0.000 0.254 110 Q C -1.467 174.185 176.000 -0.580 0.000 0.932 110 Q CA -1.616 53.620 55.803 -0.946 0.000 0.902 110 Q CB 1.037 28.942 28.738 -1.388 0.000 1.203 110 Q HN 0.371 nan 8.270 nan 0.000 0.415 111 P HA -0.263 nan 4.420 nan 0.000 0.216 111 P C 1.095 178.296 177.300 -0.166 0.000 1.154 111 P CA 2.084 65.050 63.100 -0.223 0.000 0.865 111 P CB 0.210 31.819 31.700 -0.153 0.000 0.789 112 E N -1.102 119.001 120.200 -0.162 0.000 2.160 112 E HA -0.231 4.126 4.350 0.012 0.000 0.195 112 E C 1.731 178.388 176.600 0.095 0.000 0.991 112 E CA 1.382 57.764 56.400 -0.030 0.000 0.810 112 E CB -1.973 27.728 29.700 0.002 0.000 0.742 112 E HN 0.285 nan 8.360 nan 0.000 0.466 113 W N -0.294 120.880 121.300 -0.209 0.000 2.363 113 W HA 0.029 4.695 4.660 0.010 0.000 0.296 113 W C 1.909 178.322 176.519 -0.175 0.000 1.212 113 W CA 0.659 57.833 57.345 -0.285 0.000 1.260 113 W CB -1.011 28.123 29.460 -0.544 0.000 1.131 113 W HN 0.272 nan 8.180 nan 0.000 0.530 114 L N 1.000 122.228 121.223 0.009 0.000 2.456 114 L HA -0.079 4.268 4.340 0.012 0.000 0.224 114 L C 2.459 179.303 176.870 -0.043 0.000 1.148 114 L CA 1.882 56.666 54.840 -0.093 0.000 0.825 114 L CB -1.831 40.077 42.059 -0.252 0.000 0.937 114 L HN 0.109 nan 8.230 nan 0.000 0.450 115 K N -1.578 118.819 120.400 -0.005 0.000 2.426 115 K HA 0.217 4.544 4.320 0.012 0.000 0.193 115 K C 1.065 177.668 176.600 0.005 0.000 1.028 115 K CA 0.907 57.193 56.287 -0.002 0.000 1.047 115 K CB -0.179 32.324 32.500 0.006 0.000 0.821 115 K HN 0.276 nan 8.250 nan 0.000 0.513 116 T N 0.246 114.810 114.554 0.017 0.000 2.883 116 T HA 0.352 4.709 4.350 0.012 0.000 0.301 116 T C -1.624 173.063 174.700 -0.021 0.000 1.158 116 T CA -0.750 61.352 62.100 0.003 0.000 1.007 116 T CB 1.001 69.884 68.868 0.025 0.000 1.186 116 T HN 0.270 nan 8.240 nan 0.000 0.499 117 N N 1.730 120.398 118.700 -0.053 0.000 2.431 117 N HA 0.515 5.262 4.740 0.012 0.000 0.265 117 N C 0.168 175.622 175.510 -0.093 0.000 1.184 117 N CA 0.240 53.232 53.050 -0.096 0.000 0.943 117 N CB 1.093 39.521 38.487 -0.097 0.000 1.080 117 N HN 0.856 nan 8.380 nan 0.000 0.477 118 G N 0.490 109.181 108.800 -0.181 0.000 2.606 118 G HA2 0.652 4.619 3.960 0.012 0.000 0.300 118 G HA3 0.652 4.619 3.960 0.012 0.000 0.300 118 G C -1.754 172.815 174.900 -0.551 0.000 1.360 118 G CA -0.594 44.364 45.100 -0.237 0.000 0.783 118 G HN 0.272 nan 8.290 nan 0.000 0.484 119 F N -0.346 119.336 119.950 -0.445 0.000 2.532 119 F HA 0.747 5.282 4.527 0.013 0.000 0.321 119 F C 0.293 175.570 175.800 -0.873 0.000 1.089 119 F CA -0.331 57.415 58.000 -0.423 0.000 0.926 119 F CB 2.720 41.599 39.000 -0.202 0.000 1.168 119 F HN 0.491 nan 8.300 nan 0.000 0.459 120 H N -0.690 118.221 119.070 -0.266 0.000 2.959 120 H HA 0.614 5.177 4.556 0.011 0.000 0.296 120 H C -1.410 173.778 175.328 -0.234 0.000 1.421 120 H CA -1.110 54.640 56.048 -0.496 0.000 1.206 120 H CB 1.790 30.652 29.762 -1.501 0.000 1.891 120 H HN 0.465 nan 8.280 nan 0.000 0.573 121 E N 0.504 120.708 120.200 0.007 0.000 2.356 121 E HA 0.481 4.838 4.350 0.012 0.000 0.275 121 E C -1.108 175.665 176.600 0.287 0.000 0.904 121 E CA -0.598 55.886 56.400 0.140 0.000 0.757 121 E CB 2.924 32.694 29.700 0.118 0.000 1.232 121 E HN 0.280 nan 8.360 nan 0.000 0.442 122 I N 1.622 122.390 120.570 0.330 0.000 2.389 122 I HA 0.253 4.430 4.170 0.012 0.000 0.288 122 I C -0.153 176.153 176.117 0.315 0.000 0.999 122 I CA -0.526 61.001 61.300 0.378 0.000 1.129 122 I CB 1.622 39.877 38.000 0.425 0.000 1.288 122 I HN 0.421 nan 8.210 nan 0.000 0.444 123 E N 4.229 124.574 120.200 0.242 0.000 2.249 123 E HA 0.499 4.856 4.350 0.012 0.000 0.280 123 E C -0.634 176.054 176.600 0.147 0.000 1.016 123 E CA -0.045 56.459 56.400 0.173 0.000 0.830 123 E CB 1.475 31.248 29.700 0.121 0.000 1.081 123 E HN 0.634 nan 8.360 nan 0.000 0.395 124 T N 2.274 116.894 114.554 0.110 0.000 2.626 124 T HA 0.311 4.668 4.350 0.012 0.000 0.299 124 T C -1.393 173.288 174.700 -0.031 0.000 1.181 124 T CA -0.820 61.274 62.100 -0.011 0.000 1.053 124 T CB 0.803 69.620 68.868 -0.084 0.000 1.566 124 T HN 0.689 nan 8.240 nan 0.000 0.486 125 N N -0.108 118.524 118.700 -0.114 0.000 2.592 125 N HA 0.537 5.284 4.740 0.012 0.000 0.292 125 N C 1.485 176.965 175.510 -0.050 0.000 1.260 125 N CA -0.133 52.874 53.050 -0.072 0.000 0.910 125 N CB 1.201 39.630 38.487 -0.095 0.000 1.257 125 N HN 0.506 nan 8.380 nan 0.000 0.569 126 V N 0.154 120.054 119.914 -0.024 0.000 2.427 126 V HA -0.241 3.886 4.120 0.012 0.000 0.248 126 V C 1.784 177.874 176.094 -0.006 0.000 1.051 126 V CA 2.152 64.455 62.300 0.005 0.000 1.048 126 V CB -0.694 31.133 31.823 0.007 0.000 0.666 126 V HN 0.623 nan 8.190 nan 0.000 0.456 127 D N 0.496 120.869 120.400 -0.044 0.000 2.178 127 D HA -0.038 4.609 4.640 0.012 0.000 0.201 127 D C 2.292 178.547 176.300 -0.076 0.000 0.980 127 D CA 1.614 55.584 54.000 -0.050 0.000 0.842 127 D CB -0.020 40.740 40.800 -0.066 0.000 0.948 127 D HN 0.619 nan 8.370 nan 0.000 0.472 128 A N 0.074 122.784 122.820 -0.183 0.000 1.970 128 A HA -0.063 4.264 4.320 0.012 0.000 0.216 128 A C 2.309 179.906 177.584 0.022 0.000 1.170 128 A CA 1.365 53.207 52.037 -0.326 0.000 0.645 128 A CB -0.534 17.889 19.000 -0.962 0.000 0.816 128 A HN 0.151 nan 8.150 nan 0.000 0.447 129 T N 0.659 115.260 114.554 0.079 0.000 2.821 129 T HA -0.134 4.223 4.350 0.012 0.000 0.267 129 T C 2.326 177.133 174.700 0.179 0.000 1.046 129 T CA 1.834 64.067 62.100 0.223 0.000 1.139 129 T CB -0.360 68.686 68.868 0.298 0.000 0.871 129 T HN 0.772 nan 8.240 nan 0.000 0.454 130 S N 1.028 116.800 115.700 0.120 0.000 2.402 130 S HA -0.139 4.338 4.470 0.012 0.000 0.229 130 S C 2.137 176.803 174.600 0.110 0.000 1.021 130 S CA 1.478 59.741 58.200 0.105 0.000 0.974 130 S CB -1.063 62.180 63.200 0.072 0.000 0.800 130 S HN 0.374 nan 8.310 nan 0.000 0.484 131 T N 2.809 117.444 114.554 0.136 0.000 2.699 131 T HA 0.022 4.379 4.350 0.012 0.000 0.268 131 T C 1.529 176.313 174.700 0.140 0.000 1.036 131 T CA 1.689 63.890 62.100 0.169 0.000 1.147 131 T CB -0.521 68.536 68.868 0.314 0.000 0.862 131 T HN 0.406 nan 8.240 nan 0.000 0.446 132 L N -0.061 121.251 121.223 0.149 0.000 2.395 132 L HA 0.209 4.556 4.340 0.012 0.000 0.218 132 L C 0.516 177.407 176.870 0.035 0.000 1.130 132 L CA 0.372 55.250 54.840 0.063 0.000 0.826 132 L CB -0.260 41.818 42.059 0.031 0.000 0.941 132 L HN 0.192 nan 8.230 nan 0.000 0.451 133 L N -1.374 119.883 121.223 0.058 0.000 2.334 133 L HA 0.305 4.652 4.340 0.012 0.000 0.272 133 L C 0.568 177.468 176.870 0.049 0.000 1.020 133 L CA -0.351 54.506 54.840 0.028 0.000 0.812 133 L CB 1.870 43.969 42.059 0.067 0.000 1.264 133 L HN -0.196 nan 8.230 nan 0.000 0.439 134 S N 0.507 116.234 115.700 0.045 0.000 2.562 134 S HA 0.102 4.579 4.470 0.012 0.000 0.281 134 S C 1.238 175.896 174.600 0.097 0.000 1.333 134 S CA 0.387 58.629 58.200 0.069 0.000 1.052 134 S CB 1.383 64.627 63.200 0.074 0.000 0.884 134 S HN 0.761 nan 8.310 nan 0.000 0.506 135 E N 2.024 122.268 120.200 0.073 0.000 2.267 135 E HA -0.131 4.226 4.350 0.012 0.000 0.197 135 E C 1.348 177.992 176.600 0.073 0.000 0.998 135 E CA 1.927 58.368 56.400 0.068 0.000 0.830 135 E CB -1.379 28.350 29.700 0.048 0.000 0.751 135 E HN 0.924 nan 8.360 nan 0.000 0.491 136 D N -1.210 119.240 120.400 0.084 0.000 2.369 136 D HA 0.069 4.716 4.640 0.012 0.000 0.211 136 D C 0.859 177.215 176.300 0.093 0.000 1.077 136 D CA -0.004 54.039 54.000 0.072 0.000 0.842 136 D CB -0.415 40.419 40.800 0.057 0.000 0.947 136 D HN 0.662 nan 8.370 nan 0.000 0.509 137 H N 0.910 120.001 119.070 0.035 0.000 2.815 137 H HA 0.161 4.724 4.556 0.012 0.000 0.350 137 H C 1.562 176.911 175.328 0.036 0.000 1.080 137 H CA 0.911 56.981 56.048 0.038 0.000 1.433 137 H CB 1.656 31.446 29.762 0.047 0.000 1.432 137 H HN 0.241 nan 8.280 nan 0.000 0.592 138 S N 2.794 118.184 115.700 -0.516 0.000 2.555 138 S HA -0.036 4.441 4.470 0.012 0.000 0.230 138 S C 1.899 176.388 174.600 -0.185 0.000 0.978 138 S CA 0.309 58.339 58.200 -0.285 0.000 0.934 138 S CB 0.067 63.109 63.200 -0.263 0.000 0.766 138 S HN 0.630 nan 8.310 nan 0.000 0.533 139 A N 1.260 123.987 122.820 -0.155 0.000 2.119 139 A HA 0.066 4.393 4.320 0.012 0.000 0.216 139 A C 2.285 179.933 177.584 0.107 0.000 1.152 139 A CA 0.456 52.541 52.037 0.080 0.000 0.708 139 A CB -0.410 18.753 19.000 0.273 0.000 0.805 139 A HN 0.449 nan 8.150 nan 0.000 0.460 140 Q N -0.053 119.816 119.800 0.115 0.000 2.181 140 Q HA -0.246 4.101 4.340 0.012 0.000 0.205 140 Q C 1.897 177.926 176.000 0.049 0.000 0.980 140 Q CA 1.927 57.783 55.803 0.088 0.000 0.862 140 Q CB -0.219 28.570 28.738 0.085 0.000 0.905 140 Q HN 0.974 nan 8.270 nan 0.000 0.429 141 E N 0.844 121.059 120.200 0.026 0.000 2.112 141 E HA -0.115 4.242 4.350 0.012 0.000 0.190 141 E C 1.711 178.320 176.600 0.015 0.000 0.979 141 E CA 0.703 57.111 56.400 0.013 0.000 0.814 141 E CB 0.140 29.839 29.700 -0.002 0.000 0.762 141 E HN 0.165 nan 8.360 nan 0.000 0.460 142 K N 0.368 120.779 120.400 0.019 0.000 2.057 142 K HA -0.101 4.226 4.320 0.012 0.000 0.207 142 K C 2.196 178.813 176.600 0.028 0.000 1.049 142 K CA 1.409 57.709 56.287 0.022 0.000 0.931 142 K CB -0.128 32.388 32.500 0.027 0.000 0.714 142 K HN 0.239 nan 8.250 nan 0.000 0.440 143 L N 0.943 122.191 121.223 0.041 0.000 2.201 143 L HA -0.189 4.158 4.340 0.012 0.000 0.212 143 L C 2.865 179.752 176.870 0.029 0.000 1.105 143 L CA 1.421 56.286 54.840 0.042 0.000 0.775 143 L CB -0.650 41.445 42.059 0.061 0.000 0.913 143 L HN 0.217 nan 8.230 nan 0.000 0.440 144 K N 0.427 120.842 120.400 0.025 0.000 2.057 144 K HA -0.124 4.203 4.320 0.012 0.000 0.206 144 K C 2.147 178.753 176.600 0.011 0.000 1.050 144 K CA 1.610 57.908 56.287 0.017 0.000 0.935 144 K CB -1.390 31.119 32.500 0.016 0.000 0.715 144 K HN 0.494 nan 8.250 nan 0.000 0.439 145 E N 0.452 120.658 120.200 0.010 0.000 2.208 145 E HA 0.037 4.394 4.350 0.012 0.000 0.193 145 E C 2.239 178.842 176.600 0.005 0.000 0.988 145 E CA 1.234 57.638 56.400 0.006 0.000 0.828 145 E CB -0.751 28.952 29.700 0.004 0.000 0.763 145 E HN 0.361 nan 8.360 nan 0.000 0.478 146 V N 0.501 120.420 119.914 0.008 0.000 2.453 146 V HA -0.155 3.972 4.120 0.012 0.000 0.247 146 V C 2.597 178.694 176.094 0.004 0.000 1.048 146 V CA 1.777 64.081 62.300 0.006 0.000 1.049 146 V CB -0.445 31.384 31.823 0.010 0.000 0.672 146 V HN 0.474 nan 8.190 nan 0.000 0.457 147 R N 0.466 120.969 120.500 0.006 0.000 2.091 147 R HA -0.223 4.124 4.340 0.012 0.000 0.238 147 R C 2.436 178.736 176.300 0.000 0.000 1.136 147 R CA 2.075 58.177 56.100 0.003 0.000 0.959 147 R CB -0.133 30.169 30.300 0.005 0.000 0.856 147 R HN 0.845 nan 8.270 nan 0.000 0.437 148 E N -0.618 119.582 120.200 0.001 0.000 2.158 148 E HA -0.143 4.214 4.350 0.012 0.000 0.191 148 E C 1.117 177.715 176.600 -0.002 0.000 0.982 148 E CA 0.918 57.318 56.400 -0.001 0.000 0.823 148 E CB -0.153 29.547 29.700 -0.001 0.000 0.766 148 E HN 0.335 nan 8.360 nan 0.000 0.468 149 D N 0.981 121.379 120.400 -0.002 0.000 2.178 149 D HA -0.086 4.561 4.640 0.012 0.000 0.202 149 D C -0.113 176.185 176.300 -0.004 0.000 0.974 149 D CA 1.266 55.263 54.000 -0.004 0.000 0.841 149 D CB 0.203 41.000 40.800 -0.004 0.000 0.953 149 D HN 0.128 nan 8.370 nan 0.000 0.478 150 D N -0.473 119.925 120.400 -0.003 0.000 2.229 150 D HA -0.036 4.611 4.640 0.012 0.000 0.209 150 D C -0.326 175.971 176.300 -0.004 0.000 1.295 150 D CA -0.344 53.653 54.000 -0.004 0.000 0.913 150 D CB 0.594 41.392 40.800 -0.004 0.000 1.581 150 D HN -0.176 nan 8.370 nan 0.000 0.502 151 D N 0.973 121.370 120.400 -0.005 0.000 2.347 151 D HA 0.002 4.649 4.640 0.012 0.000 0.215 151 D C 1.020 177.313 176.300 -0.011 0.000 0.976 151 D CA 1.007 55.002 54.000 -0.008 0.000 0.884 151 D CB -0.536 40.259 40.800 -0.009 0.000 0.915 151 D HN 0.481 nan 8.370 nan 0.000 0.526 152 D N 0.096 120.490 120.400 -0.009 0.000 2.413 152 D HA 0.467 5.114 4.640 0.012 0.000 0.237 152 D C 0.705 177.001 176.300 -0.007 0.000 1.171 152 D CA 0.217 54.211 54.000 -0.010 0.000 0.839 152 D CB -0.542 40.253 40.800 -0.008 0.000 0.950 152 D HN 0.504 nan 8.370 nan 0.000 0.499 153 A N 1.291 124.107 122.820 -0.006 0.000 2.409 153 A HA 0.502 4.829 4.320 0.012 0.000 0.267 153 A C 0.525 178.108 177.584 -0.001 0.000 1.127 153 A CA -0.372 51.664 52.037 -0.002 0.000 0.795 153 A CB 0.100 19.100 19.000 -0.001 0.000 1.061 153 A HN 0.594 nan 8.150 nan 0.000 0.502 154 E N 3.466 123.668 120.200 0.003 0.000 2.283 154 E HA 0.533 4.890 4.350 0.012 0.000 0.278 154 E C -0.816 175.791 176.600 0.012 0.000 1.027 154 E CA -0.606 55.800 56.400 0.009 0.000 0.843 154 E CB 0.869 30.578 29.700 0.015 0.000 1.062 154 E HN 0.519 nan 8.360 nan 0.000 0.401 155 M N 2.337 121.953 119.600 0.026 0.000 2.456 155 M HA 0.330 4.817 4.480 0.012 0.000 0.324 155 M C -0.811 175.505 176.300 0.028 0.000 1.124 155 M CA -0.729 54.576 55.300 0.008 0.000 0.959 155 M CB 2.000 34.626 32.600 0.044 0.000 1.692 155 M HN 0.533 nan 8.290 nan 0.000 0.444 156 T N 1.617 116.126 114.554 -0.075 0.000 2.812 156 T HA 0.531 4.888 4.350 0.012 0.000 0.282 156 T C -0.947 173.664 174.700 -0.148 0.000 0.990 156 T CA -0.566 61.531 62.100 -0.006 0.000 0.960 156 T CB 0.715 69.592 68.868 0.014 0.000 0.948 156 T HN 0.495 nan 8.240 nan 0.000 0.438 157 H N 0.514 119.667 119.070 0.139 0.000 2.466 157 H HA 0.543 5.106 4.556 0.012 0.000 0.338 157 H C 0.150 175.555 175.328 0.128 0.000 1.091 157 H CA -0.388 55.742 56.048 0.137 0.000 1.207 157 H CB 1.104 30.968 29.762 0.169 0.000 1.466 157 H HN 0.470 nan 8.280 nan 0.000 0.493 158 S N 1.732 117.549 115.700 0.195 0.000 2.576 158 S HA 0.371 4.848 4.470 0.012 0.000 0.276 158 S C -0.298 174.409 174.600 0.179 0.000 1.339 158 S CA -0.581 57.719 58.200 0.166 0.000 1.039 158 S CB 0.620 63.908 63.200 0.148 0.000 0.902 158 S HN 0.333 nan 8.310 nan 0.000 0.516 159 V N 1.624 121.625 119.914 0.145 0.000 2.612 159 V HA 0.686 4.813 4.120 0.012 0.000 0.301 159 V C -0.349 175.752 176.094 0.011 0.000 1.059 159 V CA -0.783 61.572 62.300 0.092 0.000 0.886 159 V CB 1.570 33.435 31.823 0.069 0.000 1.007 159 V HN 0.966 nan 8.190 nan 0.000 0.426 160 A N 4.475 127.259 122.820 -0.060 0.000 2.318 160 A HA 0.907 5.234 4.320 0.012 0.000 0.324 160 A C -0.836 176.593 177.584 -0.257 0.000 1.170 160 A CA -0.582 51.219 52.037 -0.393 0.000 0.810 160 A CB 1.610 20.384 19.000 -0.376 0.000 1.198 160 A HN 0.725 nan 8.150 nan 0.000 0.484 161 V N 3.016 122.736 119.914 -0.324 0.000 2.417 161 V HA 0.443 4.570 4.120 0.012 0.000 0.291 161 V C 0.041 176.017 176.094 -0.196 0.000 1.024 161 V CA -0.583 61.625 62.300 -0.153 0.000 0.861 161 V CB 1.326 33.109 31.823 -0.067 0.000 0.985 161 V HN 0.971 nan 8.190 nan 0.000 0.436 162 N N 3.499 122.131 118.700 -0.113 0.000 2.260 162 N HA 0.659 5.406 4.740 0.012 0.000 0.293 162 N C -1.492 173.873 175.510 -0.243 0.000 1.058 162 N CA -0.716 52.205 53.050 -0.215 0.000 0.824 162 N CB 2.013 40.346 38.487 -0.256 0.000 1.551 162 N HN 0.571 nan 8.380 nan 0.000 0.475 163 I N 2.916 123.266 120.570 -0.366 0.000 2.404 163 I HA 0.271 4.448 4.170 0.012 0.000 0.293 163 I C -1.128 174.693 176.117 -0.493 0.000 0.992 163 I CA -0.659 60.489 61.300 -0.254 0.000 1.149 163 I CB 1.091 39.012 38.000 -0.130 0.000 1.315 163 I HN 0.485 nan 8.210 nan 0.000 0.446 164 Y N 6.281 126.521 120.300 -0.101 0.000 2.478 164 Y HA 0.380 4.934 4.550 0.006 0.000 0.329 164 Y C -2.231 173.609 175.900 -0.099 0.000 0.967 164 Y CA -2.763 55.222 58.100 -0.191 0.000 1.255 164 Y CB 0.634 38.888 38.460 -0.343 0.000 1.103 164 Y HN 0.363 nan 8.280 nan 0.000 0.497 165 P HA -0.040 nan 4.420 nan 0.000 0.266 165 P C -0.240 177.077 177.300 0.028 0.000 1.186 165 P CA 0.090 63.189 63.100 -0.003 0.000 0.767 165 P CB 0.684 32.370 31.700 -0.023 0.000 0.820 166 A N 2.522 125.344 122.820 0.004 0.000 2.498 166 A HA 0.372 4.699 4.320 0.012 0.000 0.239 166 A C 0.520 178.109 177.584 0.009 0.000 1.068 166 A CA 0.893 52.923 52.037 -0.011 0.000 0.766 166 A CB -0.379 18.596 19.000 -0.042 0.000 1.003 166 A HN 0.508 nan 8.150 nan 0.000 0.497 167 T N 0.278 114.840 114.554 0.013 0.000 2.887 167 T HA 0.541 4.898 4.350 0.012 0.000 0.292 167 T C 1.527 176.235 174.700 0.014 0.000 1.087 167 T CA 0.229 62.347 62.100 0.031 0.000 1.009 167 T CB 1.610 70.524 68.868 0.076 0.000 1.203 167 T HN 1.166 nan 8.240 nan 0.000 0.518 168 A N 1.315 124.148 122.820 0.022 0.000 1.915 168 A HA -0.145 4.181 4.320 0.012 0.000 0.220 168 A C 1.471 179.071 177.584 0.026 0.000 1.198 168 A CA 1.710 53.760 52.037 0.022 0.000 0.647 168 A CB -0.362 18.652 19.000 0.025 0.000 0.825 168 A HN 0.729 nan 8.150 nan 0.000 0.456 169 R N -2.488 118.031 120.500 0.031 0.000 2.767 169 R HA 0.559 4.906 4.340 0.012 0.000 0.377 169 R C -0.758 175.570 176.300 0.046 0.000 1.151 169 R CA -0.023 56.112 56.100 0.057 0.000 1.046 169 R CB 0.247 30.583 30.300 0.060 0.000 1.404 169 R HN 0.459 nan 8.270 nan 0.000 0.580 170 M N 1.340 120.913 119.600 -0.045 0.000 2.366 170 M HA 0.271 4.758 4.480 0.012 0.000 0.287 170 M C -2.867 173.282 176.300 -0.252 0.000 1.083 170 M CA -1.568 53.629 55.300 -0.173 0.000 0.934 170 M CB 2.299 34.861 32.600 -0.062 0.000 1.852 170 M HN -0.129 nan 8.290 nan 0.000 0.502 171 P HA 0.150 nan 4.420 nan 0.000 0.277 171 P C -1.291 175.888 177.300 -0.202 0.000 1.271 171 P CA -0.333 62.541 63.100 -0.376 0.000 0.795 171 P CB 0.501 31.830 31.700 -0.618 0.000 1.101 172 Q N 0.326 120.056 119.800 -0.117 0.000 2.239 172 Q HA 0.094 4.441 4.340 0.012 0.000 0.286 172 Q C -1.145 174.857 176.000 0.004 0.000 1.102 172 Q CA -0.042 55.745 55.803 -0.027 0.000 0.936 172 Q CB -0.182 28.545 28.738 -0.019 0.000 1.127 172 Q HN 0.208 nan 8.270 nan 0.000 0.380 173 L N 4.335 125.618 121.223 0.100 0.000 2.296 173 L HA 0.399 4.746 4.340 0.012 0.000 0.286 173 L C -0.304 176.712 176.870 0.242 0.000 1.023 173 L CA 0.049 54.982 54.840 0.156 0.000 0.812 173 L CB 1.945 44.115 42.059 0.185 0.000 1.223 173 L HN 0.570 nan 8.230 nan 0.000 0.421 174 T N 5.455 120.140 114.554 0.218 0.000 2.788 174 T HA 0.613 4.970 4.350 0.012 0.000 0.296 174 T C 0.071 174.945 174.700 0.290 0.000 1.009 174 T CA -0.167 62.063 62.100 0.216 0.000 0.949 174 T CB 0.422 69.368 68.868 0.130 0.000 0.946 174 T HN 0.252 nan 8.240 nan 0.000 0.453 175 I N 3.279 124.022 120.570 0.289 0.000 2.354 175 I HA 0.476 4.653 4.170 0.012 0.000 0.292 175 I C -0.448 175.776 176.117 0.179 0.000 0.989 175 I CA -1.079 60.371 61.300 0.250 0.000 1.188 175 I CB 1.803 39.961 38.000 0.264 0.000 1.342 175 I HN 0.234 nan 8.210 nan 0.000 0.457 176 V N 7.228 127.249 119.914 0.179 0.000 2.409 176 V HA 0.369 4.496 4.120 0.012 0.000 0.291 176 V C -0.138 175.996 176.094 0.066 0.000 1.020 176 V CA -0.649 61.729 62.300 0.130 0.000 0.848 176 V CB 1.920 33.880 31.823 0.229 0.000 0.990 176 V HN 0.400 nan 8.190 nan 0.000 0.430 177 V N 5.833 125.767 119.914 0.034 0.000 2.384 177 V HA 0.443 4.570 4.120 0.012 0.000 0.287 177 V C -0.112 176.011 176.094 0.048 0.000 1.020 177 V CA -0.642 61.670 62.300 0.020 0.000 0.850 177 V CB 1.903 33.743 31.823 0.029 0.000 0.987 177 V HN 0.600 nan 8.190 nan 0.000 0.436 178 V N 3.568 123.507 119.914 0.041 0.000 2.407 178 V HA 0.285 4.412 4.120 0.012 0.000 0.278 178 V C 0.156 176.303 176.094 0.088 0.000 1.037 178 V CA -0.553 61.789 62.300 0.071 0.000 0.900 178 V CB 1.639 33.478 31.823 0.025 0.000 0.983 178 V HN 0.894 nan 8.190 nan 0.000 0.459 179 D N 3.814 124.296 120.400 0.137 0.000 2.382 179 D HA 0.025 4.672 4.640 0.012 0.000 0.259 179 D C 1.394 177.839 176.300 0.242 0.000 1.224 179 D CA 0.411 54.503 54.000 0.153 0.000 0.894 179 D CB 1.679 42.568 40.800 0.148 0.000 1.127 179 D HN 0.754 nan 8.370 nan 0.000 0.487 180 T N 1.426 116.087 114.554 0.178 0.000 3.067 180 T HA 0.103 4.460 4.350 0.012 0.000 0.261 180 T C 1.356 176.238 174.700 0.303 0.000 1.110 180 T CA 0.052 62.276 62.100 0.207 0.000 1.113 180 T CB -0.004 68.895 68.868 0.052 0.000 0.917 180 T HN 0.342 nan 8.240 nan 0.000 0.499 181 I N 4.301 124.984 120.570 0.189 0.000 2.352 181 I HA 0.302 4.479 4.170 0.012 0.000 0.290 181 I C -2.201 173.927 176.117 0.019 0.000 1.036 181 I CA -2.828 58.549 61.300 0.128 0.000 1.336 181 I CB 1.230 39.291 38.000 0.102 0.000 1.407 181 I HN 0.025 nan 8.210 nan 0.000 0.497 182 P HA 0.175 nan 4.420 nan 0.000 0.274 182 P C 0.867 178.073 177.300 -0.157 0.000 1.231 182 P CA -0.161 62.696 63.100 -0.405 0.000 0.790 182 P CB 1.229 32.669 31.700 -0.433 0.000 0.951 183 I N 0.932 121.422 120.570 -0.134 0.000 2.264 183 I HA -0.287 3.889 4.170 0.012 0.000 0.248 183 I C 1.958 178.046 176.117 -0.048 0.000 1.111 183 I CA 1.742 63.007 61.300 -0.059 0.000 1.382 183 I CB -0.631 37.345 38.000 -0.040 0.000 1.060 183 I HN 0.356 nan 8.210 nan 0.000 0.418 184 E N 0.619 120.785 120.200 -0.057 0.000 2.267 184 E HA -0.132 4.225 4.350 0.012 0.000 0.197 184 E C 1.615 178.198 176.600 -0.028 0.000 0.998 184 E CA 0.981 57.358 56.400 -0.038 0.000 0.830 184 E CB -0.070 29.610 29.700 -0.034 0.000 0.751 184 E HN 0.502 nan 8.360 nan 0.000 0.491 185 L N -0.441 120.769 121.223 -0.023 0.000 2.769 185 L HA 0.192 4.539 4.340 0.012 0.000 0.240 185 L C 1.384 178.258 176.870 0.006 0.000 1.163 185 L CA -0.250 54.589 54.840 -0.002 0.000 0.962 185 L CB 0.269 42.340 42.059 0.020 0.000 1.258 185 L HN -0.106 nan 8.230 nan 0.000 0.513 186 K N 1.661 122.057 120.400 -0.006 0.000 2.032 186 K HA -0.078 4.249 4.320 0.012 0.000 0.209 186 K C 1.418 178.018 176.600 -0.001 0.000 1.048 186 K CA 1.167 57.456 56.287 0.004 0.000 0.927 186 K CB -0.356 32.141 32.500 -0.006 0.000 0.712 186 K HN 0.314 nan 8.250 nan 0.000 0.441 187 R N 0.322 120.803 120.500 -0.031 0.000 2.536 187 R HA 0.337 4.684 4.340 0.012 0.000 0.279 187 R C 1.069 177.360 176.300 -0.016 0.000 1.001 187 R CA 0.248 56.314 56.100 -0.057 0.000 1.027 187 R CB 0.265 30.466 30.300 -0.164 0.000 1.096 187 R HN 0.357 nan 8.270 nan 0.000 0.502 188 S N -1.283 114.447 115.700 0.051 0.000 2.524 188 S HA 0.150 4.627 4.470 0.012 0.000 0.216 188 S C 0.428 175.152 174.600 0.206 0.000 0.987 188 S CA 0.705 58.978 58.200 0.121 0.000 0.909 188 S CB -0.707 62.580 63.200 0.145 0.000 0.781 188 S HN 1.133 nan 8.310 nan 0.000 0.521 189 Y N -1.594 118.656 120.300 -0.084 0.000 2.689 189 Y HA 0.716 5.273 4.550 0.012 0.000 0.333 189 Y C -1.046 174.762 175.900 -0.153 0.000 1.208 189 Y CA -1.780 56.257 58.100 -0.104 0.000 1.055 189 Y CB 1.185 39.583 38.460 -0.104 0.000 1.304 189 Y HN 0.039 nan 8.280 nan 0.000 0.455 190 M N 2.673 122.180 119.600 -0.154 0.000 2.243 190 M HA 0.468 4.955 4.480 0.012 0.000 0.324 190 M C -1.613 174.608 176.300 -0.132 0.000 1.031 190 M CA -0.441 54.712 55.300 -0.244 0.000 0.949 190 M CB 1.146 33.685 32.600 -0.103 0.000 1.615 190 M HN 0.948 nan 8.290 nan 0.000 0.430 191 H N 2.388 121.389 119.070 -0.115 0.000 2.948 191 H HA 0.080 4.643 4.556 0.011 0.000 0.351 191 H C -0.925 174.384 175.328 -0.031 0.000 1.079 191 H CA 0.956 56.995 56.048 -0.016 0.000 1.407 191 H CB 0.349 30.066 29.762 -0.075 0.000 1.373 191 H HN 0.546 nan 8.280 nan 0.000 0.605 192 H N 1.280 120.378 119.070 0.046 0.000 2.529 192 H HA 0.249 4.812 4.556 0.012 0.000 0.348 192 H C -1.035 174.284 175.328 -0.015 0.000 1.079 192 H CA -0.981 55.032 56.048 -0.059 0.000 1.198 192 H CB 0.458 30.219 29.762 -0.003 0.000 1.521 192 H HN 0.700 nan 8.280 nan 0.000 0.514 193 H N 4.350 123.198 119.070 -0.370 0.000 2.911 193 H HA 0.130 4.693 4.556 0.012 0.000 0.273 193 H C -0.085 174.891 175.328 -0.587 0.000 1.157 193 H CA -0.196 55.671 56.048 -0.302 0.000 1.402 193 H CB 0.073 29.779 29.762 -0.093 0.000 1.463 193 H HN 0.524 nan 8.280 nan 0.000 0.475 194 H N 4.078 122.935 119.070 -0.355 0.000 2.457 194 H HA 0.214 4.777 4.556 0.012 0.000 0.335 194 H C -0.714 174.571 175.328 -0.071 0.000 1.115 194 H CA -1.165 54.691 56.048 -0.320 0.000 1.219 194 H CB 0.762 30.437 29.762 -0.145 0.000 1.471 194 H HN 0.670 nan 8.280 nan 0.000 0.491 195 H N 3.992 122.921 119.070 -0.236 0.000 2.495 195 H HA 0.242 4.805 4.556 0.012 0.000 0.348 195 H C -0.277 174.872 175.328 -0.297 0.000 1.113 195 H CA -0.581 55.321 56.048 -0.244 0.000 1.195 195 H CB 1.354 31.061 29.762 -0.093 0.000 1.521 195 H HN 0.841 nan 8.280 nan 0.000 0.509 196 H N 0.000 118.931 119.070 -0.232 0.000 2.539 196 H HA 0.000 4.563 4.556 0.012 0.000 0.296 196 H CA 0.000 55.973 56.048 -0.126 0.000 1.023 196 H CB 0.000 29.682 29.762 -0.133 0.000 1.292 196 H HN 0.000 nan 8.280 nan 0.000 0.496