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 2gtp_1_C DATA FIRST_RESID 60 DATA SEQUENCE VLSAAEVMQW SQSLEKLLAN QTGQNVFGSF LKSEFSEENI EFWLACEDYK DATA SEQUENCE KTESDLLPCK AEEIYKAFVH SDAAKQINID FRTRESTAKK IKAPTPTCFD DATA SEQUENCE EAQKVIYTLM EKDSYPRFLK SDIYLNLLND LQ 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 60 V HA 0.000 nan 4.120 nan 0.000 0.244 60 V C 0.000 176.105 176.094 0.019 0.000 1.182 60 V CA 0.000 62.310 62.300 0.017 0.000 1.235 60 V CB 0.000 31.837 31.823 0.024 0.000 1.184 61 L N 3.466 124.687 121.223 -0.002 0.000 2.588 61 L HA 0.932 5.273 4.340 0.002 0.000 0.263 61 L C -0.115 176.715 176.870 -0.068 0.000 0.935 61 L CA 0.529 55.352 54.840 -0.028 0.000 0.891 61 L CB 2.354 44.413 42.059 -0.001 0.000 1.318 61 L HN 1.049 nan 8.230 nan 0.000 0.409 62 S N 2.720 118.354 115.700 -0.111 0.000 2.677 62 S HA 0.860 5.331 4.470 0.002 0.000 0.304 62 S C 0.980 175.473 174.600 -0.177 0.000 1.108 62 S CA -0.198 57.932 58.200 -0.116 0.000 0.944 62 S CB 1.612 64.758 63.200 -0.090 0.000 1.127 62 S HN 0.933 nan 8.310 nan 0.000 0.511 63 A N 1.235 123.965 122.820 -0.150 0.000 1.883 63 A HA 0.129 4.450 4.320 0.002 0.000 0.217 63 A C 2.351 179.829 177.584 -0.176 0.000 1.186 63 A CA 2.051 53.986 52.037 -0.170 0.000 0.624 63 A CB -1.742 17.183 19.000 -0.124 0.000 0.822 63 A HN 1.457 nan 8.150 nan 0.000 0.444 64 A N -0.224 122.517 122.820 -0.132 0.000 1.948 64 A HA -0.217 4.104 4.320 0.002 0.000 0.220 64 A C 1.978 179.473 177.584 -0.148 0.000 1.177 64 A CA 2.355 54.327 52.037 -0.109 0.000 0.636 64 A CB -0.507 18.449 19.000 -0.072 0.000 0.815 64 A HN 0.639 nan 8.150 nan 0.000 0.449 65 E N -0.142 119.932 120.200 -0.210 0.000 2.028 65 E HA -0.109 4.242 4.350 0.002 0.000 0.191 65 E C 1.766 177.979 176.600 -0.645 0.000 0.988 65 E CA 1.758 57.975 56.400 -0.306 0.000 0.799 65 E CB -0.436 29.104 29.700 -0.266 0.000 0.755 65 E HN 0.225 nan 8.360 nan 0.000 0.447 66 V N 0.622 120.081 119.914 -0.759 0.000 2.427 66 V HA -0.229 3.892 4.120 0.002 0.000 0.248 66 V C 2.480 178.420 176.094 -0.258 0.000 1.051 66 V CA 1.962 63.701 62.300 -0.936 0.000 1.048 66 V CB -0.498 30.904 31.823 -0.702 0.000 0.666 66 V HN 0.332 nan 8.190 nan 0.000 0.456 67 M N -0.573 118.925 119.600 -0.170 0.000 2.108 67 M HA -0.232 4.249 4.480 0.002 0.000 0.261 67 M C 2.481 178.825 176.300 0.074 0.000 1.066 67 M CA 1.846 57.146 55.300 -0.001 0.000 1.107 67 M CB -0.434 32.140 32.600 -0.042 0.000 1.356 67 M HN 0.278 nan 8.290 nan 0.000 0.406 68 Q N -1.104 118.700 119.800 0.007 0.000 2.291 68 Q HA -0.183 4.158 4.340 0.002 0.000 0.206 68 Q C 1.549 177.694 176.000 0.242 0.000 0.976 68 Q CA 1.223 57.077 55.803 0.085 0.000 0.875 68 Q CB -0.580 28.187 28.738 0.048 0.000 0.927 68 Q HN 0.692 nan 8.270 nan 0.000 0.450 69 W N 0.639 122.007 121.300 0.114 0.000 2.387 69 W HA -0.085 4.576 4.660 0.001 0.000 0.272 69 W C 2.463 179.025 176.519 0.073 0.000 1.224 69 W CA 1.247 58.652 57.345 0.101 0.000 1.210 69 W CB -1.168 28.400 29.460 0.179 0.000 1.125 69 W HN 0.552 nan 8.180 nan 0.000 0.572 70 S N -0.801 115.049 115.700 0.250 0.000 2.522 70 S HA -0.099 4.372 4.470 0.002 0.000 0.227 70 S C 1.606 176.299 174.600 0.155 0.000 0.986 70 S CA 0.524 58.789 58.200 0.108 0.000 0.929 70 S CB -0.154 63.076 63.200 0.050 0.000 0.769 70 S HN 0.169 nan 8.310 nan 0.000 0.529 71 Q N 1.737 121.633 119.800 0.159 0.000 2.046 71 Q HA 0.098 4.438 4.340 0.002 0.000 0.200 71 Q C 0.928 176.997 176.000 0.114 0.000 0.975 71 Q CA 1.319 57.190 55.803 0.115 0.000 0.836 71 Q CB -0.277 28.515 28.738 0.090 0.000 0.896 71 Q HN 0.814 nan 8.270 nan 0.000 0.428 72 S N -1.830 113.926 115.700 0.093 0.000 2.587 72 S HA 0.273 4.744 4.470 0.002 0.000 0.269 72 S C 0.243 174.618 174.600 -0.376 0.000 1.154 72 S CA -0.761 57.397 58.200 -0.070 0.000 0.824 72 S CB 0.731 63.908 63.200 -0.039 0.000 1.118 72 S HN 0.043 nan 8.310 nan 0.000 0.462 73 L N 1.485 122.227 121.223 -0.802 0.000 2.141 73 L HA 0.103 4.444 4.340 0.002 0.000 0.209 73 L C 2.449 179.002 176.870 -0.527 0.000 1.094 73 L CA 2.362 56.564 54.840 -1.063 0.000 0.763 73 L CB -0.828 40.464 42.059 -1.279 0.000 0.908 73 L HN 1.020 nan 8.230 nan 0.000 0.437 74 E N -0.785 119.309 120.200 -0.176 0.000 2.077 74 E HA -0.252 4.099 4.350 0.002 0.000 0.193 74 E C 2.183 178.749 176.600 -0.056 0.000 0.989 74 E CA 1.651 58.043 56.400 -0.015 0.000 0.800 74 E CB 0.083 29.818 29.700 0.058 0.000 0.746 74 E HN 0.314 nan 8.360 nan 0.000 0.452 75 K N 0.166 120.540 120.400 -0.044 0.000 2.097 75 K HA -0.113 4.208 4.320 0.002 0.000 0.205 75 K C 2.082 178.694 176.600 0.019 0.000 1.050 75 K CA 1.005 57.322 56.287 0.050 0.000 0.938 75 K CB -0.775 31.800 32.500 0.125 0.000 0.718 75 K HN 0.285 nan 8.250 nan 0.000 0.442 76 L N 0.499 121.599 121.223 -0.206 0.000 2.046 76 L HA 0.069 4.410 4.340 0.002 0.000 0.208 76 L C 1.808 178.351 176.870 -0.544 0.000 1.077 76 L CA 1.828 56.310 54.840 -0.597 0.000 0.747 76 L CB -0.397 41.230 42.059 -0.719 0.000 0.896 76 L HN 0.187 nan 8.230 nan 0.000 0.432 77 L N -0.700 120.266 121.223 -0.428 0.000 2.591 77 L HA 0.156 4.497 4.340 0.002 0.000 0.228 77 L C 2.413 179.242 176.870 -0.069 0.000 1.133 77 L CA 0.410 55.041 54.840 -0.348 0.000 0.880 77 L CB -0.671 40.991 42.059 -0.662 0.000 1.033 77 L HN 0.294 nan 8.230 nan 0.000 0.450 78 A N 0.299 123.113 122.820 -0.010 0.000 1.940 78 A HA -0.170 4.151 4.320 0.002 0.000 0.219 78 A C 1.220 178.869 177.584 0.108 0.000 1.176 78 A CA 1.279 53.369 52.037 0.089 0.000 0.631 78 A CB -0.363 18.696 19.000 0.098 0.000 0.814 78 A HN 0.506 nan 8.150 nan 0.000 0.446 79 N N -1.183 117.578 118.700 0.102 0.000 2.370 79 N HA 0.194 4.935 4.740 0.002 0.000 0.303 79 N C 0.524 176.096 175.510 0.104 0.000 1.103 79 N CA 0.062 53.193 53.050 0.134 0.000 0.848 79 N CB 1.654 40.278 38.487 0.229 0.000 1.235 79 N HN 0.201 nan 8.380 nan 0.000 0.496 80 Q N 1.855 121.721 119.800 0.111 0.000 2.170 80 Q HA -0.090 4.251 4.340 0.002 0.000 0.203 80 Q C 1.014 177.074 176.000 0.101 0.000 0.976 80 Q CA 2.219 58.079 55.803 0.095 0.000 0.858 80 Q CB -0.204 28.587 28.738 0.089 0.000 0.907 80 Q HN 0.757 nan 8.270 nan 0.000 0.433 81 T N -0.506 114.141 114.554 0.156 0.000 2.737 81 T HA -0.077 4.274 4.350 0.002 0.000 0.265 81 T C 1.710 176.512 174.700 0.170 0.000 1.038 81 T CA 1.268 63.493 62.100 0.209 0.000 1.144 81 T CB -0.921 68.134 68.868 0.313 0.000 0.866 81 T HN 0.590 nan 8.240 nan 0.000 0.434 82 G N 0.975 109.833 108.800 0.097 0.000 2.442 82 G HA2 -0.241 3.720 3.960 0.002 0.000 0.219 82 G HA3 -0.241 3.720 3.960 0.002 0.000 0.219 82 G C 1.514 176.171 174.900 -0.404 0.000 1.141 82 G CA 0.731 45.485 45.100 -0.577 0.000 0.763 82 G HN 0.489 nan 8.290 nan 0.000 0.554 83 Q N 0.214 119.910 119.800 -0.174 0.000 2.030 83 Q HA -0.150 4.191 4.340 0.002 0.000 0.204 83 Q C 2.633 178.608 176.000 -0.041 0.000 0.986 83 Q CA 1.530 57.285 55.803 -0.080 0.000 0.843 83 Q CB -0.195 28.549 28.738 0.011 0.000 0.904 83 Q HN 0.352 nan 8.270 nan 0.000 0.420 84 N N -0.120 118.580 118.700 -0.001 0.000 2.069 84 N HA -0.141 4.600 4.740 0.002 0.000 0.191 84 N C 1.821 177.346 175.510 0.024 0.000 1.031 84 N CA 1.246 54.311 53.050 0.024 0.000 0.852 84 N CB -0.461 38.065 38.487 0.063 0.000 1.018 84 N HN 0.058 nan 8.380 nan 0.000 0.423 85 V N 0.685 120.627 119.914 0.047 0.000 2.379 85 V HA -0.150 3.971 4.120 0.002 0.000 0.245 85 V C 1.991 178.114 176.094 0.048 0.000 1.044 85 V CA 1.078 63.462 62.300 0.140 0.000 1.036 85 V CB -0.630 31.376 31.823 0.305 0.000 0.664 85 V HN 0.136 nan 8.190 nan 0.000 0.453 86 F N 2.189 121.878 119.950 -0.435 0.000 2.171 86 F HA -0.002 4.526 4.527 0.002 0.000 0.300 86 F C 2.164 177.753 175.800 -0.351 0.000 1.090 86 F CA 1.265 58.789 58.000 -0.793 0.000 1.293 86 F CB -1.006 37.480 39.000 -0.857 0.000 1.013 86 F HN 0.137 nan 8.300 nan 0.000 0.486 87 G N -0.784 107.861 108.800 -0.259 0.000 2.446 87 G HA2 -0.288 3.673 3.960 0.002 0.000 0.217 87 G HA3 -0.288 3.673 3.960 0.002 0.000 0.217 87 G C 1.938 176.717 174.900 -0.202 0.000 1.168 87 G CA 1.054 46.003 45.100 -0.252 0.000 0.771 87 G HN 0.406 nan 8.290 nan 0.000 0.551 88 S N 0.068 115.715 115.700 -0.087 0.000 2.365 88 S HA -0.170 4.301 4.470 0.002 0.000 0.225 88 S C 1.913 176.485 174.600 -0.048 0.000 1.039 88 S CA 1.525 59.703 58.200 -0.035 0.000 1.033 88 S CB -0.377 62.863 63.200 0.067 0.000 0.887 88 S HN 0.424 nan 8.310 nan 0.000 0.447 89 F N 2.065 121.926 119.950 -0.148 0.000 2.102 89 F HA -0.032 4.496 4.527 0.001 0.000 0.298 89 F C 1.824 177.475 175.800 -0.248 0.000 1.105 89 F CA 1.244 59.182 58.000 -0.104 0.000 1.239 89 F CB -0.429 38.607 39.000 0.061 0.000 0.991 89 F HN 0.106 nan 8.300 nan 0.000 0.474 90 L N 0.134 121.087 121.223 -0.450 0.000 2.079 90 L HA -0.261 4.080 4.340 0.002 0.000 0.210 90 L C 2.542 179.146 176.870 -0.442 0.000 1.081 90 L CA 1.599 56.133 54.840 -0.509 0.000 0.752 90 L CB -0.795 40.947 42.059 -0.527 0.000 0.896 90 L HN 0.128 nan 8.230 nan 0.000 0.433 91 K N 0.088 120.265 120.400 -0.373 0.000 2.032 91 K HA -0.178 4.143 4.320 0.002 0.000 0.209 91 K C 2.320 178.549 176.600 -0.618 0.000 1.048 91 K CA 1.871 57.934 56.287 -0.373 0.000 0.927 91 K CB -0.120 32.230 32.500 -0.249 0.000 0.712 91 K HN 0.381 nan 8.250 nan 0.000 0.441 92 S N 0.436 115.795 115.700 -0.568 0.000 2.474 92 S HA -0.088 4.383 4.470 0.002 0.000 0.235 92 S C 1.340 175.504 174.600 -0.726 0.000 0.997 92 S CA 0.883 58.705 58.200 -0.630 0.000 0.949 92 S CB -0.016 62.957 63.200 -0.378 0.000 0.766 92 S HN 0.280 nan 8.310 nan 0.000 0.517 93 E N 0.102 119.895 120.200 -0.678 0.000 2.476 93 E HA 0.276 4.627 4.350 0.002 0.000 0.196 93 E C -0.825 175.688 176.600 -0.145 0.000 1.029 93 E CA -0.460 55.696 56.400 -0.406 0.000 0.896 93 E CB -0.111 29.318 29.700 -0.452 0.000 1.012 93 E HN 0.580 nan 8.360 nan 0.000 0.475 94 F N 0.806 120.652 119.950 -0.172 0.000 3.039 94 F HA -0.250 4.277 4.527 0.001 0.000 0.287 94 F C 0.638 176.375 175.800 -0.104 0.000 0.956 94 F CA 0.765 58.696 58.000 -0.115 0.000 0.971 94 F CB -2.148 36.801 39.000 -0.085 0.000 0.943 94 F HN 0.042 nan 8.300 nan 0.000 0.766 95 S N -1.741 113.933 115.700 -0.043 0.000 3.021 95 S HA 0.118 4.589 4.470 0.002 0.000 0.252 95 S C 1.191 175.742 174.600 -0.081 0.000 0.996 95 S CA -0.031 58.143 58.200 -0.043 0.000 1.084 95 S CB 0.276 63.440 63.200 -0.060 0.000 1.021 95 S HN 0.507 nan 8.310 nan 0.000 0.566 96 E N 2.610 122.760 120.200 -0.083 0.000 2.347 96 E HA -0.196 4.155 4.350 0.002 0.000 0.196 96 E C 1.524 178.126 176.600 0.003 0.000 1.008 96 E CA 1.054 57.398 56.400 -0.094 0.000 0.852 96 E CB -0.360 29.283 29.700 -0.095 0.000 0.783 96 E HN 0.837 nan 8.360 nan 0.000 0.505 97 E N 1.676 121.911 120.200 0.059 0.000 2.204 97 E HA -0.209 4.142 4.350 0.002 0.000 0.195 97 E C 1.204 177.882 176.600 0.129 0.000 0.990 97 E CA 0.873 57.369 56.400 0.160 0.000 0.821 97 E CB -0.401 29.399 29.700 0.167 0.000 0.750 97 E HN 0.178 nan 8.360 nan 0.000 0.477 98 N N 1.308 120.046 118.700 0.063 0.000 2.106 98 N HA -0.083 4.658 4.740 0.002 0.000 0.188 98 N C 2.123 177.704 175.510 0.119 0.000 1.029 98 N CA 1.169 54.271 53.050 0.087 0.000 0.848 98 N CB -0.349 38.163 38.487 0.043 0.000 1.007 98 N HN 0.290 nan 8.380 nan 0.000 0.423 99 I N 1.446 122.038 120.570 0.037 0.000 2.439 99 I HA -0.183 3.988 4.170 0.002 0.000 0.251 99 I C 1.678 177.860 176.117 0.108 0.000 1.139 99 I CA 1.160 62.498 61.300 0.063 0.000 1.438 99 I CB 0.075 38.044 38.000 -0.052 0.000 1.085 99 I HN 0.133 nan 8.210 nan 0.000 0.427 100 E N 0.132 120.376 120.200 0.073 0.000 2.106 100 E HA -0.256 4.095 4.350 0.002 0.000 0.192 100 E C 1.952 178.453 176.600 -0.165 0.000 0.984 100 E CA 1.337 57.784 56.400 0.079 0.000 0.806 100 E CB -0.183 29.662 29.700 0.242 0.000 0.750 100 E HN 0.493 nan 8.360 nan 0.000 0.458 101 F N 0.196 119.811 119.950 -0.558 0.000 2.113 101 F HA -0.178 4.349 4.527 0.001 0.000 0.297 101 F C 1.989 177.536 175.800 -0.422 0.000 1.103 101 F CA 1.394 58.797 58.000 -0.996 0.000 1.248 101 F CB -0.556 37.986 39.000 -0.762 0.000 0.999 101 F HN 0.075 nan 8.300 nan 0.000 0.475 102 W N 1.129 122.180 121.300 -0.415 0.000 2.318 102 W HA -0.256 4.405 4.660 0.001 0.000 0.313 102 W C 2.072 178.396 176.519 -0.326 0.000 1.221 102 W CA 2.594 59.725 57.345 -0.357 0.000 1.266 102 W CB -0.498 28.905 29.460 -0.094 0.000 1.150 102 W HN 0.076 nan 8.180 nan 0.000 0.496 103 L N 0.016 121.241 121.223 0.004 0.000 2.093 103 L HA -0.146 4.195 4.340 0.002 0.000 0.208 103 L C 2.685 179.423 176.870 -0.220 0.000 1.085 103 L CA 1.175 55.973 54.840 -0.070 0.000 0.755 103 L CB -1.301 40.811 42.059 0.088 0.000 0.904 103 L HN 0.077 nan 8.230 nan 0.000 0.435 104 A N -0.720 121.926 122.820 -0.291 0.000 1.933 104 A HA -0.212 4.109 4.320 0.002 0.000 0.218 104 A C 2.399 179.773 177.584 -0.350 0.000 1.175 104 A CA 1.784 53.662 52.037 -0.264 0.000 0.628 104 A CB -1.069 17.766 19.000 -0.276 0.000 0.814 104 A HN 0.531 nan 8.150 nan 0.000 0.444 105 C N -0.617 118.309 119.300 -0.624 0.000 2.446 105 C HA -0.053 4.408 4.460 0.002 0.000 0.277 105 C C 2.664 177.478 174.990 -0.295 0.000 1.275 105 C CA 0.922 59.639 59.018 -0.502 0.000 1.727 105 C CB -1.041 26.267 27.740 -0.721 0.000 2.010 105 C HN 0.590 nan 8.230 nan 0.000 0.486 106 E N 1.102 121.016 120.200 -0.478 0.000 2.070 106 E HA -0.247 4.104 4.350 0.002 0.000 0.197 106 E C 1.635 178.120 176.600 -0.192 0.000 1.004 106 E CA 2.009 58.165 56.400 -0.408 0.000 0.805 106 E CB -0.718 28.643 29.700 -0.564 0.000 0.744 106 E HN 0.743 nan 8.360 nan 0.000 0.451 107 D N -0.383 119.935 120.400 -0.137 0.000 2.117 107 D HA -0.210 4.431 4.640 0.002 0.000 0.197 107 D C 2.067 178.365 176.300 -0.005 0.000 0.987 107 D CA 0.942 54.909 54.000 -0.055 0.000 0.829 107 D CB -0.306 40.479 40.800 -0.024 0.000 0.961 107 D HN 0.187 nan 8.370 nan 0.000 0.460 108 Y N 1.015 121.266 120.300 -0.082 0.000 2.207 108 Y HA -0.163 4.387 4.550 0.001 0.000 0.287 108 Y C 1.957 177.851 175.900 -0.011 0.000 1.156 108 Y CA 1.707 59.805 58.100 -0.003 0.000 1.182 108 Y CB -0.016 38.491 38.460 0.079 0.000 0.979 108 Y HN -0.099 nan 8.280 nan 0.000 0.521 109 K N -0.406 119.993 120.400 -0.001 0.000 2.057 109 K HA -0.141 4.180 4.320 0.002 0.000 0.206 109 K C 2.099 178.616 176.600 -0.138 0.000 1.050 109 K CA 1.668 57.906 56.287 -0.082 0.000 0.935 109 K CB -0.052 32.416 32.500 -0.054 0.000 0.715 109 K HN 0.027 nan 8.250 nan 0.000 0.439 110 K N 0.310 120.642 120.400 -0.114 0.000 2.432 110 K HA 0.030 4.351 4.320 0.002 0.000 0.196 110 K C 0.852 177.385 176.600 -0.112 0.000 1.038 110 K CA 0.566 56.794 56.287 -0.098 0.000 0.986 110 K CB -0.140 32.317 32.500 -0.072 0.000 0.782 110 K HN 0.295 nan 8.250 nan 0.000 0.485 111 T N 1.871 116.330 114.554 -0.158 0.000 2.900 111 T HA 0.315 4.666 4.350 0.002 0.000 0.307 111 T C 0.405 175.002 174.700 -0.172 0.000 1.065 111 T CA 0.123 62.128 62.100 -0.158 0.000 1.105 111 T CB 0.726 69.486 68.868 -0.180 0.000 0.979 111 T HN 0.557 nan 8.240 nan 0.000 0.544 112 E N 1.042 121.172 120.200 -0.116 0.000 2.313 112 E HA 0.339 4.690 4.350 0.002 0.000 0.276 112 E C 1.457 177.998 176.600 -0.099 0.000 1.031 112 E CA 0.123 56.468 56.400 -0.092 0.000 0.857 112 E CB 0.430 30.096 29.700 -0.057 0.000 1.040 112 E HN 0.732 nan 8.360 nan 0.000 0.408 113 S N 2.051 117.698 115.700 -0.089 0.000 2.429 113 S HA -0.358 4.113 4.470 0.002 0.000 0.251 113 S C 1.400 175.967 174.600 -0.054 0.000 1.104 113 S CA 2.939 61.094 58.200 -0.074 0.000 1.130 113 S CB -0.504 62.664 63.200 -0.053 0.000 1.000 113 S HN 0.795 nan 8.310 nan 0.000 0.449 114 D N 0.995 121.370 120.400 -0.041 0.000 2.097 114 D HA -0.009 4.632 4.640 0.002 0.000 0.195 114 D C 1.629 177.920 176.300 -0.015 0.000 0.989 114 D CA 1.387 55.372 54.000 -0.024 0.000 0.827 114 D CB -0.288 40.501 40.800 -0.018 0.000 0.966 114 D HN 0.459 nan 8.370 nan 0.000 0.456 115 L N 0.401 121.612 121.223 -0.020 0.000 2.611 115 L HA 0.189 4.530 4.340 0.002 0.000 0.229 115 L C 1.655 178.538 176.870 0.023 0.000 1.137 115 L CA -0.128 54.714 54.840 0.003 0.000 0.901 115 L CB 0.032 42.093 42.059 0.003 0.000 1.098 115 L HN 0.068 nan 8.230 nan 0.000 0.456 116 L N 0.386 121.606 121.223 -0.005 0.000 2.046 116 L HA -0.131 4.210 4.340 0.002 0.000 0.208 116 L C -0.133 176.846 176.870 0.181 0.000 1.077 116 L CA 1.408 56.269 54.840 0.034 0.000 0.747 116 L CB -1.656 40.366 42.059 -0.062 0.000 0.896 116 L HN 0.246 nan 8.230 nan 0.000 0.432 117 P HA -0.158 nan 4.420 nan 0.000 0.216 117 P C 1.745 179.119 177.300 0.124 0.000 1.153 117 P CA 1.523 64.683 63.100 0.099 0.000 0.858 117 P CB -0.061 31.670 31.700 0.052 0.000 0.789 118 C N -1.372 117.998 119.300 0.117 0.000 2.486 118 C HA 0.020 4.481 4.460 0.002 0.000 0.279 118 C C 2.637 177.729 174.990 0.170 0.000 1.302 118 C CA 0.653 59.741 59.018 0.118 0.000 1.720 118 C CB -1.256 26.534 27.740 0.083 0.000 2.030 118 C HN 0.168 nan 8.230 nan 0.000 0.490 119 K N 1.682 122.215 120.400 0.221 0.000 2.063 119 K HA -0.086 4.235 4.320 0.002 0.000 0.208 119 K C 2.020 178.860 176.600 0.400 0.000 1.048 119 K CA 1.775 58.252 56.287 0.317 0.000 0.928 119 K CB -0.428 32.303 32.500 0.385 0.000 0.713 119 K HN 0.400 nan 8.250 nan 0.000 0.442 120 A N 0.545 123.640 122.820 0.457 0.000 1.877 120 A HA -0.204 4.117 4.320 0.002 0.000 0.216 120 A C 2.148 179.944 177.584 0.353 0.000 1.186 120 A CA 1.855 54.114 52.037 0.370 0.000 0.620 120 A CB -0.589 18.523 19.000 0.186 0.000 0.822 120 A HN 0.502 nan 8.150 nan 0.000 0.443 121 E N -0.597 119.745 120.200 0.237 0.000 2.106 121 E HA -0.211 4.140 4.350 0.002 0.000 0.192 121 E C 2.049 178.787 176.600 0.229 0.000 0.984 121 E CA 1.102 57.630 56.400 0.213 0.000 0.806 121 E CB -0.111 29.667 29.700 0.130 0.000 0.750 121 E HN 0.756 nan 8.360 nan 0.000 0.458 122 E N 0.351 120.664 120.200 0.189 0.000 2.077 122 E HA -0.193 4.158 4.350 0.002 0.000 0.193 122 E C 2.125 178.808 176.600 0.139 0.000 0.989 122 E CA 1.055 57.536 56.400 0.135 0.000 0.800 122 E CB -0.015 29.757 29.700 0.119 0.000 0.746 122 E HN 0.318 nan 8.360 nan 0.000 0.452 123 I N -0.035 120.657 120.570 0.203 0.000 2.286 123 I HA -0.232 3.939 4.170 0.002 0.000 0.245 123 I C 2.292 178.565 176.117 0.261 0.000 1.104 123 I CA 0.789 62.216 61.300 0.212 0.000 1.397 123 I CB -0.338 37.600 38.000 -0.102 0.000 1.072 123 I HN 0.214 nan 8.210 nan 0.000 0.417 124 Y N 2.201 122.639 120.300 0.229 0.000 2.128 124 Y HA -0.279 4.272 4.550 0.001 0.000 0.284 124 Y C 2.521 178.513 175.900 0.153 0.000 1.154 124 Y CA 1.683 59.926 58.100 0.238 0.000 1.149 124 Y CB 0.062 38.668 38.460 0.244 0.000 0.976 124 Y HN -0.062 nan 8.280 nan 0.000 0.505 125 K N -0.091 120.404 120.400 0.159 0.000 2.097 125 K HA -0.043 4.278 4.320 0.002 0.000 0.205 125 K C 2.236 178.752 176.600 -0.140 0.000 1.050 125 K CA 1.094 57.381 56.287 -0.000 0.000 0.938 125 K CB -0.669 31.841 32.500 0.017 0.000 0.718 125 K HN 0.426 nan 8.250 nan 0.000 0.442 126 A N -0.280 122.427 122.820 -0.188 0.000 1.970 126 A HA 0.000 4.321 4.320 0.002 0.000 0.216 126 A C 1.521 178.727 177.584 -0.630 0.000 1.170 126 A CA 1.094 52.846 52.037 -0.474 0.000 0.645 126 A CB -0.156 18.428 19.000 -0.693 0.000 0.816 126 A HN 0.216 nan 8.150 nan 0.000 0.447 127 F N -2.547 117.330 119.950 -0.121 0.000 2.640 127 F HA 0.165 4.693 4.527 0.001 0.000 0.285 127 F C 1.873 177.472 175.800 -0.335 0.000 1.031 127 F CA 0.422 58.299 58.000 -0.205 0.000 1.240 127 F CB 0.487 39.370 39.000 -0.196 0.000 1.011 127 F HN -0.038 nan 8.300 nan 0.000 0.656 128 V N -1.328 118.455 119.914 -0.219 0.000 2.795 128 V HA 0.003 4.124 4.120 0.002 0.000 0.243 128 V C 0.937 176.734 176.094 -0.496 0.000 1.069 128 V CA 0.382 62.447 62.300 -0.393 0.000 1.089 128 V CB -0.611 30.998 31.823 -0.357 0.000 0.756 128 V HN 0.215 nan 8.190 nan 0.000 0.471 129 H N 1.133 119.731 119.070 -0.787 0.000 2.972 129 H HA 0.026 4.584 4.556 0.002 0.000 0.343 129 H C 1.535 176.734 175.328 -0.215 0.000 1.054 129 H CA 0.879 56.629 56.048 -0.496 0.000 1.412 129 H CB 1.296 30.863 29.762 -0.325 0.000 1.385 129 H HN 0.157 nan 8.280 nan 0.000 0.600 130 S N 2.471 118.089 115.700 -0.137 0.000 2.413 130 S HA -0.170 4.301 4.470 0.002 0.000 0.237 130 S C 0.760 175.440 174.600 0.134 0.000 1.044 130 S CA 1.793 59.999 58.200 0.011 0.000 1.024 130 S CB 0.080 63.255 63.200 -0.041 0.000 0.829 130 S HN 0.656 nan 8.310 nan 0.000 0.475 131 D N 0.528 121.129 120.400 0.336 0.000 2.402 131 D HA 0.372 5.013 4.640 0.002 0.000 0.216 131 D C 0.301 176.593 176.300 -0.014 0.000 1.128 131 D CA 0.017 54.082 54.000 0.108 0.000 0.833 131 D CB 0.178 41.025 40.800 0.079 0.000 0.971 131 D HN 0.315 nan 8.370 nan 0.000 0.503 132 A N 0.739 123.548 122.820 -0.019 0.000 2.520 132 A HA 0.372 4.693 4.320 0.002 0.000 0.235 132 A C 1.606 179.131 177.584 -0.098 0.000 1.065 132 A CA 0.411 52.385 52.037 -0.107 0.000 0.764 132 A CB 0.604 19.523 19.000 -0.134 0.000 1.002 132 A HN 0.187 nan 8.150 nan 0.000 0.502 133 A N 1.618 124.360 122.820 -0.130 0.000 2.014 133 A HA 0.027 4.348 4.320 0.002 0.000 0.218 133 A C 1.177 178.706 177.584 -0.091 0.000 1.163 133 A CA 1.186 53.160 52.037 -0.105 0.000 0.652 133 A CB -0.064 18.867 19.000 -0.115 0.000 0.808 133 A HN 0.595 nan 8.150 nan 0.000 0.449 134 K N 0.765 121.088 120.400 -0.128 0.000 3.122 134 K HA 0.172 4.493 4.320 0.002 0.000 0.193 134 K C -0.443 176.173 176.600 0.027 0.000 1.141 134 K CA -0.180 56.085 56.287 -0.036 0.000 0.975 134 K CB 0.499 32.983 32.500 -0.027 0.000 1.173 134 K HN 0.553 nan 8.250 nan 0.000 0.546 135 Q N 2.306 122.093 119.800 -0.023 0.000 2.271 135 Q HA 0.094 4.435 4.340 0.002 0.000 0.273 135 Q C 0.122 176.098 176.000 -0.041 0.000 1.051 135 Q CA -0.112 55.666 55.803 -0.042 0.000 0.901 135 Q CB 0.345 29.056 28.738 -0.045 0.000 1.174 135 Q HN 0.472 nan 8.270 nan 0.000 0.385 136 I N 1.223 121.728 120.570 -0.107 0.000 2.638 136 I HA 0.177 4.348 4.170 0.002 0.000 0.286 136 I C 0.278 176.334 176.117 -0.102 0.000 1.088 136 I CA -0.598 60.615 61.300 -0.146 0.000 1.397 136 I CB 0.571 38.342 38.000 -0.381 0.000 1.414 136 I HN 0.442 nan 8.210 nan 0.000 0.566 137 N N 7.208 125.875 118.700 -0.055 0.000 2.549 137 N HA 0.294 5.035 4.740 0.002 0.000 0.267 137 N C -0.801 174.698 175.510 -0.018 0.000 1.182 137 N CA -0.208 52.827 53.050 -0.025 0.000 1.019 137 N CB -0.323 38.163 38.487 -0.002 0.000 1.380 137 N HN 0.699 nan 8.380 nan 0.000 0.505 138 I N -1.138 119.416 120.570 -0.027 0.000 2.785 138 I HA 0.588 4.759 4.170 0.002 0.000 0.302 138 I C -0.212 175.918 176.117 0.022 0.000 1.069 138 I CA -1.235 60.063 61.300 -0.003 0.000 1.045 138 I CB 1.827 39.813 38.000 -0.023 0.000 1.236 138 I HN 0.066 nan 8.210 nan 0.000 0.429 139 D N 3.017 123.445 120.400 0.046 0.000 2.371 139 D HA 0.035 4.676 4.640 0.002 0.000 0.242 139 D C 0.740 177.106 176.300 0.110 0.000 1.218 139 D CA -0.266 53.786 54.000 0.086 0.000 0.945 139 D CB 0.673 41.529 40.800 0.093 0.000 1.137 139 D HN 0.656 nan 8.370 nan 0.000 0.464 140 F N 0.795 120.747 119.950 0.004 0.000 2.065 140 F HA -0.259 4.269 4.527 0.002 0.000 0.298 140 F C 2.587 178.396 175.800 0.015 0.000 1.112 140 F CA 2.194 60.197 58.000 0.005 0.000 1.212 140 F CB -0.155 38.846 39.000 0.002 0.000 0.975 140 F HN 0.145 nan 8.300 nan 0.000 0.476 141 R N -0.474 120.074 120.500 0.080 0.000 2.105 141 R HA -0.129 4.212 4.340 0.002 0.000 0.239 141 R C 2.275 178.524 176.300 -0.084 0.000 1.135 141 R CA 1.715 57.797 56.100 -0.029 0.000 0.967 141 R CB -1.791 28.559 30.300 0.082 0.000 0.861 141 R HN 0.534 nan 8.270 nan 0.000 0.442 142 T N -0.114 114.423 114.554 -0.029 0.000 2.812 142 T HA -0.048 4.303 4.350 0.002 0.000 0.264 142 T C 1.956 176.642 174.700 -0.023 0.000 1.042 142 T CA 1.267 63.362 62.100 -0.007 0.000 1.140 142 T CB -0.248 68.639 68.868 0.031 0.000 0.870 142 T HN 0.311 nan 8.240 nan 0.000 0.445 143 R N 0.821 121.283 120.500 -0.063 0.000 2.092 143 R HA -0.056 4.285 4.340 0.002 0.000 0.231 143 R C 2.397 178.645 176.300 -0.086 0.000 1.119 143 R CA 1.071 57.144 56.100 -0.046 0.000 0.970 143 R CB 0.006 30.261 30.300 -0.076 0.000 0.864 143 R HN 0.310 nan 8.270 nan 0.000 0.440 144 E N -0.170 119.853 120.200 -0.294 0.000 2.072 144 E HA -0.152 4.199 4.350 0.002 0.000 0.191 144 E C 1.846 178.346 176.600 -0.166 0.000 0.985 144 E CA 1.329 57.538 56.400 -0.319 0.000 0.801 144 E CB -0.146 29.204 29.700 -0.582 0.000 0.750 144 E HN 0.234 nan 8.360 nan 0.000 0.452 145 S N 0.018 115.641 115.700 -0.128 0.000 2.402 145 S HA -0.110 4.361 4.470 0.002 0.000 0.229 145 S C 1.988 176.554 174.600 -0.057 0.000 1.021 145 S CA 1.717 59.870 58.200 -0.077 0.000 0.974 145 S CB -0.125 63.045 63.200 -0.049 0.000 0.800 145 S HN 0.174 nan 8.310 nan 0.000 0.484 146 T N 2.120 116.668 114.554 -0.010 0.000 2.770 146 T HA 0.112 4.463 4.350 0.002 0.000 0.263 146 T C 2.175 176.843 174.700 -0.054 0.000 1.039 146 T CA 1.187 63.305 62.100 0.030 0.000 1.142 146 T CB -0.852 68.145 68.868 0.215 0.000 0.868 146 T HN 0.546 nan 8.240 nan 0.000 0.435 147 A N 1.937 124.723 122.820 -0.056 0.000 1.884 147 A HA -0.225 4.096 4.320 0.002 0.000 0.219 147 A C 2.499 179.927 177.584 -0.260 0.000 1.197 147 A CA 2.162 54.019 52.037 -0.301 0.000 0.637 147 A CB -0.875 18.025 19.000 -0.167 0.000 0.827 147 A HN 0.390 nan 8.150 nan 0.000 0.450 148 K N -0.401 119.902 120.400 -0.161 0.000 2.211 148 K HA -0.088 4.233 4.320 0.002 0.000 0.204 148 K C 1.978 178.498 176.600 -0.132 0.000 1.047 148 K CA 1.817 58.026 56.287 -0.128 0.000 0.935 148 K CB -0.408 32.035 32.500 -0.093 0.000 0.728 148 K HN 0.737 nan 8.250 nan 0.000 0.452 149 K N -0.158 120.151 120.400 -0.152 0.000 2.365 149 K HA 0.175 4.496 4.320 0.002 0.000 0.197 149 K C 1.810 178.301 176.600 -0.182 0.000 1.042 149 K CA 0.443 56.636 56.287 -0.157 0.000 0.987 149 K CB 0.049 32.440 32.500 -0.181 0.000 0.779 149 K HN 0.098 nan 8.250 nan 0.000 0.484 150 I N 1.888 122.327 120.570 -0.219 0.000 2.493 150 I HA -0.220 3.951 4.170 0.002 0.000 0.254 150 I C 1.645 177.692 176.117 -0.116 0.000 1.160 150 I CA 1.502 62.683 61.300 -0.198 0.000 1.445 150 I CB -0.692 37.130 38.000 -0.297 0.000 1.086 150 I HN 0.143 nan 8.210 nan 0.000 0.433 151 K N 1.217 121.549 120.400 -0.114 0.000 2.026 151 K HA -0.011 4.310 4.320 0.002 0.000 0.208 151 K C 0.972 177.544 176.600 -0.047 0.000 1.048 151 K CA 1.459 57.703 56.287 -0.072 0.000 0.929 151 K CB -0.094 32.364 32.500 -0.071 0.000 0.713 151 K HN 0.257 nan 8.250 nan 0.000 0.439 152 A N 2.499 125.288 122.820 -0.052 0.000 2.978 152 A HA 0.295 4.616 4.320 0.002 0.000 0.341 152 A C -2.608 174.953 177.584 -0.038 0.000 1.105 152 A CA -1.365 50.651 52.037 -0.035 0.000 0.819 152 A CB 0.213 19.193 19.000 -0.033 0.000 1.080 152 A HN -0.007 nan 8.150 nan 0.000 0.476 153 P HA 0.394 nan 4.420 nan 0.000 0.285 153 P C 0.190 177.500 177.300 0.017 0.000 1.259 153 P CA 0.208 63.300 63.100 -0.013 0.000 0.794 153 P CB 1.502 33.227 31.700 0.042 0.000 0.940 154 T N -0.366 114.192 114.554 0.007 0.000 2.937 154 T HA 0.462 4.813 4.350 0.002 0.000 0.283 154 T C -1.941 172.794 174.700 0.059 0.000 1.012 154 T CA -2.182 59.922 62.100 0.007 0.000 0.997 154 T CB 0.867 69.726 68.868 -0.016 0.000 1.136 154 T HN 0.021 nan 8.240 nan 0.000 0.551 155 P HA -0.012 nan 4.420 nan 0.000 0.219 155 P C 1.308 178.683 177.300 0.125 0.000 1.146 155 P CA 1.138 64.240 63.100 0.004 0.000 0.808 155 P CB -0.236 31.424 31.700 -0.067 0.000 0.779 156 T N -5.120 109.470 114.554 0.061 0.000 3.169 156 T HA -0.000 4.351 4.350 0.002 0.000 0.250 156 T C 1.678 176.378 174.700 -0.000 0.000 1.111 156 T CA -0.048 62.075 62.100 0.037 0.000 1.010 156 T CB -1.663 67.206 68.868 0.001 0.000 0.984 156 T HN 0.100 nan 8.240 nan 0.000 0.537 157 C N 0.999 120.274 119.300 -0.042 0.000 2.391 157 C HA -0.076 4.385 4.460 0.002 0.000 0.276 157 C C 1.663 176.408 174.990 -0.408 0.000 1.217 157 C CA 0.607 59.438 59.018 -0.311 0.000 1.766 157 C CB -1.644 25.758 27.740 -0.563 0.000 2.046 157 C HN 0.659 nan 8.230 nan 0.000 0.475 158 F N 0.795 120.712 119.950 -0.055 0.000 2.693 158 F HA 0.220 4.748 4.527 0.001 0.000 0.303 158 F C 1.623 177.417 175.800 -0.009 0.000 1.097 158 F CA 0.289 58.267 58.000 -0.036 0.000 1.330 158 F CB -0.570 38.339 39.000 -0.153 0.000 1.067 158 F HN 0.155 nan 8.300 nan 0.000 0.565 159 D N 0.712 121.175 120.400 0.104 0.000 2.123 159 D HA -0.223 4.418 4.640 0.002 0.000 0.196 159 D C 2.186 178.540 176.300 0.090 0.000 0.992 159 D CA 1.402 55.440 54.000 0.063 0.000 0.833 159 D CB -0.127 40.687 40.800 0.023 0.000 0.954 159 D HN 0.386 nan 8.370 nan 0.000 0.455 160 E N 0.023 120.279 120.200 0.093 0.000 2.031 160 E HA -0.185 4.166 4.350 0.002 0.000 0.193 160 E C 1.988 178.678 176.600 0.150 0.000 0.994 160 E CA 1.183 57.640 56.400 0.096 0.000 0.800 160 E CB -0.053 29.688 29.700 0.068 0.000 0.752 160 E HN 0.213 nan 8.360 nan 0.000 0.447 161 A N 0.773 123.727 122.820 0.222 0.000 1.930 161 A HA -0.238 4.083 4.320 0.002 0.000 0.217 161 A C 2.119 179.949 177.584 0.410 0.000 1.175 161 A CA 1.649 53.863 52.037 0.296 0.000 0.627 161 A CB -0.598 18.635 19.000 0.389 0.000 0.815 161 A HN 0.409 nan 8.150 nan 0.000 0.443 162 Q N -0.325 119.692 119.800 0.361 0.000 2.084 162 Q HA -0.193 4.148 4.340 0.002 0.000 0.202 162 Q C 2.295 178.466 176.000 0.286 0.000 0.978 162 Q CA 2.117 58.078 55.803 0.263 0.000 0.844 162 Q CB -0.124 28.607 28.738 -0.012 0.000 0.898 162 Q HN 0.478 nan 8.270 nan 0.000 0.426 163 K N -0.674 119.844 120.400 0.196 0.000 2.026 163 K HA -0.091 4.230 4.320 0.002 0.000 0.208 163 K C 2.015 178.744 176.600 0.215 0.000 1.048 163 K CA 1.293 57.682 56.287 0.170 0.000 0.929 163 K CB -0.769 31.787 32.500 0.094 0.000 0.713 163 K HN 0.332 nan 8.250 nan 0.000 0.439 164 V N 1.197 121.225 119.914 0.189 0.000 2.407 164 V HA -0.182 3.939 4.120 0.002 0.000 0.248 164 V C 2.295 178.495 176.094 0.177 0.000 1.055 164 V CA 1.624 64.019 62.300 0.159 0.000 1.049 164 V CB -0.434 31.461 31.823 0.120 0.000 0.662 164 V HN 0.396 nan 8.190 nan 0.000 0.455 165 I N -1.184 119.530 120.570 0.240 0.000 2.500 165 I HA -0.141 4.030 4.170 0.002 0.000 0.252 165 I C 2.234 178.491 176.117 0.233 0.000 1.142 165 I CA 1.371 62.812 61.300 0.235 0.000 1.451 165 I CB -1.116 37.089 38.000 0.343 0.000 1.093 165 I HN 0.378 nan 8.210 nan 0.000 0.430 166 Y N 2.387 122.781 120.300 0.156 0.000 2.114 166 Y HA -0.291 4.260 4.550 0.001 0.000 0.284 166 Y C 2.740 178.650 175.900 0.017 0.000 1.143 166 Y CA 2.485 60.617 58.100 0.053 0.000 1.135 166 Y CB -0.404 38.114 38.460 0.098 0.000 0.980 166 Y HN 0.082 nan 8.280 nan 0.000 0.499 167 T N 1.281 115.986 114.554 0.251 0.000 2.737 167 T HA -0.248 4.103 4.350 0.002 0.000 0.269 167 T C 1.754 176.485 174.700 0.051 0.000 1.040 167 T CA 1.593 63.775 62.100 0.137 0.000 1.142 167 T CB -0.673 68.280 68.868 0.143 0.000 0.861 167 T HN 0.313 nan 8.240 nan 0.000 0.456 168 L N 0.540 121.801 121.223 0.063 0.000 2.017 168 L HA 0.053 4.394 4.340 0.002 0.000 0.208 168 L C 2.352 179.240 176.870 0.030 0.000 1.073 168 L CA 1.735 56.605 54.840 0.050 0.000 0.745 168 L CB -0.580 41.515 42.059 0.060 0.000 0.894 168 L HN 0.243 nan 8.230 nan 0.000 0.432 169 M N -0.882 118.714 119.600 -0.006 0.000 2.086 169 M HA -0.227 4.254 4.480 0.002 0.000 0.261 169 M C 2.278 178.556 176.300 -0.037 0.000 1.067 169 M CA 2.089 57.392 55.300 0.004 0.000 1.116 169 M CB -0.472 32.095 32.600 -0.055 0.000 1.348 169 M HN 0.393 nan 8.290 nan 0.000 0.407 170 E N 0.248 120.310 120.200 -0.231 0.000 2.058 170 E HA -0.202 4.149 4.350 0.002 0.000 0.194 170 E C 2.083 178.692 176.600 0.014 0.000 0.997 170 E CA 1.598 57.849 56.400 -0.247 0.000 0.801 170 E CB 0.228 29.722 29.700 -0.343 0.000 0.746 170 E HN 0.192 nan 8.360 nan 0.000 0.450 171 K N -0.347 120.068 120.400 0.025 0.000 2.116 171 K HA -0.074 4.247 4.320 0.002 0.000 0.203 171 K C 1.593 178.239 176.600 0.076 0.000 1.052 171 K CA 1.493 57.815 56.287 0.059 0.000 0.952 171 K CB -0.305 32.225 32.500 0.050 0.000 0.729 171 K HN 0.382 nan 8.250 nan 0.000 0.446 172 D N -0.995 119.456 120.400 0.086 0.000 2.840 172 D HA 0.097 4.738 4.640 0.002 0.000 0.277 172 D C 1.915 178.302 176.300 0.144 0.000 1.066 172 D CA 1.110 55.168 54.000 0.096 0.000 0.979 172 D CB 0.101 40.948 40.800 0.079 0.000 1.157 172 D HN 0.124 nan 8.370 nan 0.000 0.466 173 S N -0.731 115.084 115.700 0.192 0.000 2.371 173 S HA -0.089 4.382 4.470 0.002 0.000 0.224 173 S C 1.741 176.585 174.600 0.407 0.000 1.029 173 S CA 0.724 59.112 58.200 0.313 0.000 0.978 173 S CB -0.452 62.920 63.200 0.287 0.000 0.833 173 S HN 0.409 nan 8.310 nan 0.000 0.466 174 Y N 3.387 123.789 120.300 0.171 0.000 2.220 174 Y HA 0.034 4.584 4.550 0.001 0.000 0.291 174 Y C -1.300 174.593 175.900 -0.012 0.000 1.129 174 Y CA 0.769 58.895 58.100 0.044 0.000 1.161 174 Y CB -1.409 36.931 38.460 -0.199 0.000 0.997 174 Y HN 0.191 nan 8.280 nan 0.000 0.522 175 P HA -0.166 nan 4.420 nan 0.000 0.217 175 P C 1.286 178.450 177.300 -0.227 0.000 1.148 175 P CA 2.081 65.011 63.100 -0.283 0.000 0.828 175 P CB -0.058 31.592 31.700 -0.083 0.000 0.783 176 R N -1.948 118.506 120.500 -0.078 0.000 2.075 176 R HA -0.044 4.297 4.340 0.002 0.000 0.226 176 R C 2.139 178.283 176.300 -0.261 0.000 1.114 176 R CA 0.756 56.843 56.100 -0.022 0.000 0.972 176 R CB -0.928 29.504 30.300 0.221 0.000 0.869 176 R HN 0.057 nan 8.270 nan 0.000 0.437 177 F N 1.572 121.109 119.950 -0.689 0.000 2.115 177 F HA -0.242 4.286 4.527 0.002 0.000 0.300 177 F C 1.511 176.899 175.800 -0.687 0.000 1.092 177 F CA 1.608 58.894 58.000 -1.190 0.000 1.245 177 F CB -0.361 38.231 39.000 -0.680 0.000 0.995 177 F HN -0.017 nan 8.300 nan 0.000 0.481 178 L N -0.261 120.462 121.223 -0.834 0.000 2.353 178 L HA -0.179 4.162 4.340 0.002 0.000 0.220 178 L C 1.804 178.458 176.870 -0.360 0.000 1.133 178 L CA 1.302 55.639 54.840 -0.839 0.000 0.798 178 L CB -0.624 41.005 42.059 -0.717 0.000 0.922 178 L HN 0.134 nan 8.230 nan 0.000 0.445 179 K N -0.377 119.854 120.400 -0.282 0.000 2.373 179 K HA 0.102 4.423 4.320 0.002 0.000 0.202 179 K C 0.691 177.245 176.600 -0.077 0.000 1.025 179 K CA -0.143 56.069 56.287 -0.124 0.000 1.115 179 K CB 0.569 33.019 32.500 -0.083 0.000 0.858 179 K HN 0.234 nan 8.250 nan 0.000 0.525 180 S N -0.111 115.507 115.700 -0.136 0.000 2.646 180 S HA 0.167 4.638 4.470 0.002 0.000 0.276 180 S C 0.551 175.163 174.600 0.020 0.000 1.222 180 S CA -0.767 57.427 58.200 -0.010 0.000 1.014 180 S CB 1.528 64.738 63.200 0.017 0.000 0.991 180 S HN -0.054 nan 8.310 nan 0.000 0.533 181 D N 1.189 121.634 120.400 0.076 0.000 2.133 181 D HA -0.103 4.538 4.640 0.002 0.000 0.195 181 D C 1.728 178.070 176.300 0.069 0.000 0.997 181 D CA 1.379 55.413 54.000 0.058 0.000 0.840 181 D CB -0.493 40.348 40.800 0.069 0.000 0.947 181 D HN 0.614 nan 8.370 nan 0.000 0.452 182 I N 0.050 120.706 120.570 0.144 0.000 2.069 182 I HA -0.353 3.818 4.170 0.002 0.000 0.237 182 I C 2.367 178.573 176.117 0.148 0.000 1.053 182 I CA 1.372 62.789 61.300 0.195 0.000 1.311 182 I CB -0.412 37.808 38.000 0.366 0.000 1.030 182 I HN 0.011 nan 8.210 nan 0.000 0.398 183 Y N 1.270 121.499 120.300 -0.119 0.000 2.114 183 Y HA -0.226 4.324 4.550 0.001 0.000 0.284 183 Y C 2.287 178.105 175.900 -0.137 0.000 1.143 183 Y CA 1.658 59.605 58.100 -0.254 0.000 1.135 183 Y CB -0.386 37.590 38.460 -0.808 0.000 0.980 183 Y HN 0.020 nan 8.280 nan 0.000 0.499 184 L N -0.054 121.056 121.223 -0.189 0.000 2.093 184 L HA -0.237 4.104 4.340 0.002 0.000 0.208 184 L C 2.167 178.928 176.870 -0.181 0.000 1.085 184 L CA 1.277 55.977 54.840 -0.233 0.000 0.755 184 L CB -0.692 41.305 42.059 -0.104 0.000 0.904 184 L HN 0.255 nan 8.230 nan 0.000 0.435 185 N N 0.306 118.949 118.700 -0.094 0.000 2.166 185 N HA -0.178 4.563 4.740 0.002 0.000 0.186 185 N C 1.829 177.294 175.510 -0.075 0.000 1.019 185 N CA 1.135 54.149 53.050 -0.060 0.000 0.856 185 N CB -0.273 38.209 38.487 -0.009 0.000 0.993 185 N HN 0.190 nan 8.380 nan 0.000 0.426 186 L N 0.786 121.961 121.223 -0.080 0.000 1.994 186 L HA -0.081 4.260 4.340 0.002 0.000 0.208 186 L C 2.115 178.884 176.870 -0.169 0.000 1.071 186 L CA 1.224 56.020 54.840 -0.073 0.000 0.745 186 L CB -0.791 41.275 42.059 0.011 0.000 0.892 186 L HN 0.062 nan 8.230 nan 0.000 0.431 187 L N 0.609 121.642 121.223 -0.316 0.000 2.012 187 L HA -0.199 4.142 4.340 0.002 0.000 0.210 187 L C 2.541 179.279 176.870 -0.220 0.000 1.073 187 L CA 2.602 57.230 54.840 -0.353 0.000 0.748 187 L CB -1.727 39.991 42.059 -0.569 0.000 0.891 187 L HN 0.529 nan 8.230 nan 0.000 0.431 188 N N -0.316 118.274 118.700 -0.182 0.000 2.331 188 N HA -0.172 4.569 4.740 0.002 0.000 0.180 188 N C 1.379 176.836 175.510 -0.090 0.000 1.019 188 N CA 1.160 54.137 53.050 -0.122 0.000 0.881 188 N CB -0.930 37.497 38.487 -0.100 0.000 0.972 188 N HN 0.751 nan 8.380 nan 0.000 0.435 189 D N -0.317 120.034 120.400 -0.083 0.000 2.347 189 D HA -0.008 4.633 4.640 0.002 0.000 0.215 189 D C 1.214 177.479 176.300 -0.059 0.000 0.976 189 D CA 0.161 54.127 54.000 -0.057 0.000 0.884 189 D CB -0.220 40.556 40.800 -0.039 0.000 0.915 189 D HN 0.533 nan 8.370 nan 0.000 0.526 190 L N -0.663 120.512 121.223 -0.079 0.000 2.592 190 L HA 0.196 4.537 4.340 0.002 0.000 0.227 190 L C 0.713 177.540 176.870 -0.072 0.000 1.127 190 L CA 0.181 54.975 54.840 -0.076 0.000 0.884 190 L CB -0.208 41.792 42.059 -0.098 0.000 1.065 190 L HN 0.052 nan 8.230 nan 0.000 0.457 191 Q N 0.000 119.757 119.800 -0.071 0.000 2.315 191 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 191 Q CA 0.000 55.765 55.803 -0.063 0.000 1.022 191 Q CB 0.000 28.695 28.738 -0.071 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481