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 1qic_1_D DATA FIRST_RESID 89 DATA SEQUENCE IPKWRKTHLT YRIVNYTPDL PKDAVDSAVE KALKVWEEVT PLTFSRLYEG DATA SEQUENCE EADIMISFAV REHGDFYPFD GPGNVLAHAY APGPGINGDA HFDDDEQWTK DATA SEQUENCE DTTGTNLFLV AAHEIGHSLG LFHSANTEAL MYPLYHSLTD LTRFRLSQDD DATA SEQUENCE INGIQSLYGP P 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 89 I HA 0.000 nan 4.170 nan 0.000 0.288 89 I C 0.000 176.029 176.117 -0.147 0.000 1.063 89 I CA 0.000 61.224 61.300 -0.126 0.000 1.566 89 I CB 0.000 37.937 38.000 -0.105 0.000 1.214 90 P HA 0.460 nan 4.420 nan 0.000 0.268 90 P C -0.304 176.863 177.300 -0.222 0.000 1.204 90 P CA 0.252 63.230 63.100 -0.203 0.000 0.768 90 P CB 0.756 32.317 31.700 -0.231 0.000 0.842 91 K N 0.571 120.831 120.400 -0.234 0.000 2.597 91 K HA 0.339 4.659 4.320 -0.000 0.000 0.282 91 K C -1.561 174.974 176.600 -0.108 0.000 0.975 91 K CA -1.081 55.088 56.287 -0.198 0.000 0.867 91 K CB 0.579 32.919 32.500 -0.266 0.000 1.465 91 K HN 0.211 nan 8.250 nan 0.000 0.417 92 W N 2.140 123.569 121.300 0.216 0.000 2.210 92 W HA 0.225 4.885 4.660 0.000 0.000 0.330 92 W C 0.950 177.569 176.519 0.168 0.000 1.334 92 W CA -0.550 56.911 57.345 0.193 0.000 1.227 92 W CB 0.612 30.182 29.460 0.184 0.000 1.178 92 W HN 0.286 nan 8.180 nan 0.000 0.560 93 R N 3.724 124.436 120.500 0.354 0.000 2.721 93 R HA 0.071 4.411 4.340 -0.000 0.000 0.296 93 R C -0.203 176.217 176.300 0.200 0.000 1.174 93 R CA 0.033 56.258 56.100 0.208 0.000 1.129 93 R CB -0.473 29.907 30.300 0.133 0.000 1.316 93 R HN 0.454 nan 8.270 nan 0.000 0.571 94 K N -1.384 119.161 120.400 0.242 0.000 2.600 94 K HA 0.067 4.386 4.320 -0.000 0.000 0.262 94 K C 0.046 176.674 176.600 0.047 0.000 0.935 94 K CA -0.368 55.992 56.287 0.122 0.000 0.866 94 K CB 1.104 33.652 32.500 0.081 0.000 1.354 94 K HN -0.055 nan 8.250 nan 0.000 0.419 95 T N -1.230 113.324 114.554 0.000 0.000 3.100 95 T HA 0.021 4.371 4.350 -0.000 0.000 0.253 95 T C 0.324 174.881 174.700 -0.238 0.000 1.118 95 T CA 0.709 62.736 62.100 -0.121 0.000 1.058 95 T CB -0.451 68.386 68.868 -0.053 0.000 0.953 95 T HN 0.694 nan 8.240 nan 0.000 0.515 96 H N 1.004 119.922 119.070 -0.253 0.000 2.623 96 H HA 0.620 5.176 4.556 -0.000 0.000 0.299 96 H C -0.780 174.353 175.328 -0.326 0.000 1.052 96 H CA -0.992 54.885 56.048 -0.286 0.000 1.231 96 H CB 0.063 29.725 29.762 -0.167 0.000 1.389 96 H HN 0.193 nan 8.280 nan 0.000 0.469 97 L N 4.017 124.739 121.223 -0.834 0.000 2.334 97 L HA 0.519 4.859 4.340 -0.000 0.000 0.272 97 L C 0.158 176.747 176.870 -0.468 0.000 1.020 97 L CA -1.040 53.408 54.840 -0.653 0.000 0.812 97 L CB 1.971 43.623 42.059 -0.677 0.000 1.264 97 L HN 0.640 nan 8.230 nan 0.000 0.439 98 T N -1.562 112.853 114.554 -0.233 0.000 2.856 98 T HA 0.659 5.008 4.350 -0.000 0.000 0.283 98 T C -0.834 173.895 174.700 0.048 0.000 1.008 98 T CA -0.657 61.395 62.100 -0.079 0.000 0.997 98 T CB 1.502 70.325 68.868 -0.075 0.000 0.992 98 T HN 0.488 nan 8.240 nan 0.000 0.454 99 Y N 0.068 120.337 120.300 -0.052 0.000 2.536 99 Y HA 0.838 5.388 4.550 -0.000 0.000 0.347 99 Y C -0.542 175.310 175.900 -0.079 0.000 1.000 99 Y CA -1.672 56.399 58.100 -0.049 0.000 1.051 99 Y CB 1.824 40.257 38.460 -0.045 0.000 1.259 99 Y HN 0.944 nan 8.280 nan 0.000 0.468 100 R N 3.593 124.086 120.500 -0.011 0.000 2.515 100 R HA 0.526 4.865 4.340 -0.000 0.000 0.291 100 R C -1.941 174.353 176.300 -0.011 0.000 1.046 100 R CA -0.677 55.349 56.100 -0.125 0.000 0.914 100 R CB 1.272 31.511 30.300 -0.102 0.000 1.191 100 R HN 0.987 nan 8.270 nan 0.000 0.435 101 I N 6.017 126.549 120.570 -0.063 0.000 2.278 101 I HA 0.038 4.208 4.170 -0.000 0.000 0.296 101 I C 1.474 177.518 176.117 -0.121 0.000 1.121 101 I CA -0.299 60.951 61.300 -0.083 0.000 1.267 101 I CB 1.358 39.246 38.000 -0.185 0.000 1.447 101 I HN 0.525 nan 8.210 nan 0.000 0.509 102 V N 5.352 125.245 119.914 -0.035 0.000 2.407 102 V HA -0.207 3.912 4.120 -0.000 0.000 0.248 102 V C 0.677 176.762 176.094 -0.016 0.000 1.055 102 V CA 1.617 63.916 62.300 -0.001 0.000 1.049 102 V CB -1.219 30.631 31.823 0.044 0.000 0.662 102 V HN 1.016 nan 8.190 nan 0.000 0.455 103 N N -2.470 116.186 118.700 -0.072 0.000 3.106 103 N HA 0.382 5.122 4.740 -0.000 0.000 0.253 103 N C -1.489 173.830 175.510 -0.317 0.000 1.506 103 N CA -0.947 52.058 53.050 -0.075 0.000 0.876 103 N CB 1.071 39.594 38.487 0.061 0.000 1.452 103 N HN 0.035 nan 8.380 nan 0.000 0.542 104 Y N -1.511 118.710 120.300 -0.132 0.000 2.570 104 Y HA 0.625 5.175 4.550 -0.001 0.000 0.345 104 Y C 0.588 176.084 175.900 -0.673 0.000 1.014 104 Y CA -0.894 56.924 58.100 -0.469 0.000 1.063 104 Y CB 2.254 40.550 38.460 -0.273 0.000 1.272 104 Y HN 0.631 nan 8.280 nan 0.000 0.477 105 T N 1.994 115.951 114.554 -0.995 0.000 2.909 105 T HA 0.254 4.604 4.350 -0.000 0.000 0.289 105 T C -1.975 172.605 174.700 -0.202 0.000 1.005 105 T CA -1.963 59.777 62.100 -0.601 0.000 1.084 105 T CB 0.852 69.349 68.868 -0.619 0.000 0.975 105 T HN 0.416 nan 8.240 nan 0.000 0.509 106 P HA 0.073 nan 4.420 nan 0.000 0.233 106 P C 0.645 177.943 177.300 -0.004 0.000 1.167 106 P CA 0.379 63.464 63.100 -0.025 0.000 0.770 106 P CB 0.213 31.915 31.700 0.003 0.000 0.837 107 D N -0.602 119.818 120.400 0.034 0.000 2.144 107 D HA -0.028 4.612 4.640 -0.000 0.000 0.200 107 D C 0.919 177.246 176.300 0.044 0.000 0.978 107 D CA 1.028 55.065 54.000 0.061 0.000 0.833 107 D CB -0.074 40.813 40.800 0.145 0.000 0.961 107 D HN 0.227 nan 8.370 nan 0.000 0.470 108 L N 0.066 121.304 121.223 0.025 0.000 2.323 108 L HA 0.429 4.769 4.340 -0.000 0.000 0.265 108 L C -2.385 174.461 176.870 -0.040 0.000 1.012 108 L CA -2.224 52.622 54.840 0.010 0.000 0.820 108 L CB 1.874 43.957 42.059 0.039 0.000 1.334 108 L HN -0.351 nan 8.230 nan 0.000 0.427 109 P HA 0.106 nan 4.420 nan 0.000 0.272 109 P C -0.027 177.189 177.300 -0.139 0.000 1.223 109 P CA -0.454 62.596 63.100 -0.084 0.000 0.784 109 P CB 0.557 32.222 31.700 -0.058 0.000 0.923 110 K N 1.636 121.875 120.400 -0.267 0.000 2.160 110 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 110 K C 1.013 177.461 176.600 -0.253 0.000 1.047 110 K CA 1.872 57.831 56.287 -0.545 0.000 0.930 110 K CB -0.800 31.293 32.500 -0.679 0.000 0.720 110 K HN 0.516 nan 8.250 nan 0.000 0.450 111 D N 0.699 121.023 120.400 -0.127 0.000 2.084 111 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 111 D C 1.894 178.198 176.300 0.007 0.000 0.985 111 D CA 1.524 55.502 54.000 -0.037 0.000 0.826 111 D CB -0.227 40.552 40.800 -0.035 0.000 0.978 111 D HN 0.185 nan 8.370 nan 0.000 0.456 112 A N 0.548 123.367 122.820 -0.003 0.000 1.986 112 A HA -0.172 4.147 4.320 -0.000 0.000 0.220 112 A C 2.302 179.914 177.584 0.047 0.000 1.171 112 A CA 1.230 53.278 52.037 0.018 0.000 0.640 112 A CB -0.801 18.209 19.000 0.016 0.000 0.811 112 A HN 0.160 nan 8.150 nan 0.000 0.451 113 V N 0.339 120.299 119.914 0.077 0.000 2.283 113 V HA -0.198 3.922 4.120 -0.000 0.000 0.243 113 V C 2.143 178.329 176.094 0.154 0.000 1.039 113 V CA 2.087 64.469 62.300 0.138 0.000 1.016 113 V CB -0.807 31.195 31.823 0.299 0.000 0.650 113 V HN 0.474 nan 8.190 nan 0.000 0.449 114 D N 0.509 121.031 120.400 0.205 0.000 2.123 114 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 114 D C 2.425 178.788 176.300 0.104 0.000 0.992 114 D CA 1.783 55.895 54.000 0.187 0.000 0.833 114 D CB -0.269 40.650 40.800 0.198 0.000 0.954 114 D HN 0.424 nan 8.370 nan 0.000 0.455 115 S N 0.711 116.452 115.700 0.068 0.000 2.368 115 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 115 S C 2.169 176.779 174.600 0.016 0.000 1.029 115 S CA 1.033 59.249 58.200 0.026 0.000 0.988 115 S CB -0.270 62.930 63.200 0.000 0.000 0.838 115 S HN 0.373 nan 8.310 nan 0.000 0.462 116 A N 1.427 124.273 122.820 0.044 0.000 1.908 116 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 116 A C 2.364 180.019 177.584 0.119 0.000 1.181 116 A CA 1.668 53.770 52.037 0.108 0.000 0.627 116 A CB -0.955 18.093 19.000 0.079 0.000 0.818 116 A HN 0.348 nan 8.150 nan 0.000 0.445 117 V N -0.047 119.884 119.914 0.029 0.000 2.307 117 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 117 V C 2.389 178.419 176.094 -0.106 0.000 1.045 117 V CA 2.269 64.543 62.300 -0.043 0.000 1.024 117 V CB -0.936 30.858 31.823 -0.048 0.000 0.651 117 V HN 0.644 nan 8.190 nan 0.000 0.449 118 E N 0.101 120.267 120.200 -0.056 0.000 2.077 118 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 118 E C 2.278 178.858 176.600 -0.033 0.000 0.989 118 E CA 1.292 57.654 56.400 -0.063 0.000 0.800 118 E CB -0.176 29.538 29.700 0.023 0.000 0.746 118 E HN 0.494 nan 8.360 nan 0.000 0.452 119 K N 0.608 121.010 120.400 0.004 0.000 2.148 119 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 119 K C 2.029 178.756 176.600 0.212 0.000 1.050 119 K CA 0.964 57.256 56.287 0.008 0.000 0.942 119 K CB 0.001 32.363 32.500 -0.229 0.000 0.724 119 K HN 0.084 nan 8.250 nan 0.000 0.446 120 A N 0.997 123.975 122.820 0.264 0.000 1.929 120 A HA -0.037 4.282 4.320 -0.000 0.000 0.216 120 A C 2.003 179.603 177.584 0.026 0.000 1.176 120 A CA 0.843 52.997 52.037 0.195 0.000 0.628 120 A CB -0.336 18.715 19.000 0.085 0.000 0.816 120 A HN 0.271 nan 8.150 nan 0.000 0.444 121 L N -1.045 120.094 121.223 -0.139 0.000 2.109 121 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 121 L C 2.500 179.312 176.870 -0.096 0.000 1.086 121 L CA 1.472 56.080 54.840 -0.387 0.000 0.760 121 L CB -0.271 41.278 42.059 -0.850 0.000 0.910 121 L HN 0.264 nan 8.230 nan 0.000 0.437 122 K N 0.456 120.849 120.400 -0.012 0.000 2.147 122 K HA -0.143 4.176 4.320 -0.000 0.000 0.205 122 K C 1.912 178.550 176.600 0.065 0.000 1.049 122 K CA 1.546 57.876 56.287 0.072 0.000 0.936 122 K CB -0.384 32.144 32.500 0.047 0.000 0.722 122 K HN 0.297 nan 8.250 nan 0.000 0.446 123 V N -2.037 117.871 119.914 -0.010 0.000 2.490 123 V HA -0.150 3.970 4.120 -0.000 0.000 0.250 123 V C 1.680 177.663 176.094 -0.185 0.000 1.061 123 V CA 1.556 63.767 62.300 -0.148 0.000 1.064 123 V CB -0.961 30.693 31.823 -0.282 0.000 0.670 123 V HN 0.377 nan 8.190 nan 0.000 0.461 124 W N 0.611 121.985 121.300 0.124 0.000 2.539 124 W HA 0.193 4.852 4.660 -0.001 0.000 0.281 124 W C 2.598 179.224 176.519 0.178 0.000 1.220 124 W CA 0.631 58.065 57.345 0.148 0.000 1.332 124 W CB -0.047 29.508 29.460 0.157 0.000 1.095 124 W HN 0.251 nan 8.180 nan 0.000 0.571 125 E N 1.302 121.772 120.200 0.451 0.000 2.153 125 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 125 E C 1.587 178.296 176.600 0.181 0.000 0.988 125 E CA 1.423 58.019 56.400 0.327 0.000 0.811 125 E CB 0.005 29.925 29.700 0.366 0.000 0.746 125 E HN 0.369 nan 8.360 nan 0.000 0.466 126 E N -0.232 120.057 120.200 0.149 0.000 2.107 126 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 126 E C 1.886 178.541 176.600 0.092 0.000 0.982 126 E CA 1.399 57.854 56.400 0.092 0.000 0.809 126 E CB 0.269 29.999 29.700 0.050 0.000 0.756 126 E HN 0.314 nan 8.360 nan 0.000 0.459 127 V N -1.268 118.722 119.914 0.127 0.000 3.514 127 V HA 0.183 4.303 4.120 -0.000 0.000 0.301 127 V C 0.380 176.572 176.094 0.163 0.000 1.346 127 V CA 0.326 62.706 62.300 0.134 0.000 1.156 127 V CB -0.599 31.310 31.823 0.143 0.000 1.029 127 V HN 0.145 nan 8.190 nan 0.000 0.428 128 T N -4.563 110.084 114.554 0.155 0.000 2.792 128 T HA 0.534 4.883 4.350 -0.000 0.000 0.303 128 T C -2.953 171.791 174.700 0.072 0.000 1.310 128 T CA -1.075 61.106 62.100 0.135 0.000 1.007 128 T CB 1.487 70.454 68.868 0.165 0.000 1.335 128 T HN -0.055 nan 8.240 nan 0.000 0.504 129 P HA 0.233 nan 4.420 nan 0.000 0.242 129 P C -0.095 177.161 177.300 -0.075 0.000 1.197 129 P CA -0.100 63.006 63.100 0.010 0.000 0.765 129 P CB -0.111 31.611 31.700 0.037 0.000 0.936 130 L N 0.149 121.282 121.223 -0.151 0.000 2.499 130 L HA 0.108 4.448 4.340 -0.000 0.000 0.273 130 L C 0.668 177.275 176.870 -0.439 0.000 1.195 130 L CA 1.341 55.945 54.840 -0.394 0.000 0.882 130 L CB -0.482 41.300 42.059 -0.462 0.000 1.133 130 L HN -0.125 nan 8.230 nan 0.000 0.483 131 T N 4.358 118.545 114.554 -0.611 0.000 2.879 131 T HA 0.585 4.935 4.350 -0.000 0.000 0.290 131 T C -0.607 173.641 174.700 -0.753 0.000 0.993 131 T CA -0.324 61.527 62.100 -0.414 0.000 0.975 131 T CB 0.704 69.565 68.868 -0.011 0.000 0.981 131 T HN 0.058 nan 8.240 nan 0.000 0.439 132 F N 1.193 121.083 119.950 -0.099 0.000 2.458 132 F HA 0.735 5.261 4.527 -0.001 0.000 0.330 132 F C 0.838 176.661 175.800 0.039 0.000 1.082 132 F CA -0.852 57.088 58.000 -0.100 0.000 0.995 132 F CB 1.934 40.925 39.000 -0.015 0.000 1.170 132 F HN 0.406 nan 8.300 nan 0.000 0.478 133 S N 1.667 117.479 115.700 0.188 0.000 2.614 133 S HA 0.497 4.967 4.470 -0.000 0.000 0.288 133 S C -0.852 173.666 174.600 -0.137 0.000 1.137 133 S CA -0.758 57.521 58.200 0.132 0.000 0.992 133 S CB 0.838 64.154 63.200 0.193 0.000 1.026 133 S HN 0.662 nan 8.310 nan 0.000 0.486 134 R N 3.161 123.473 120.500 -0.313 0.000 2.491 134 R HA 0.534 4.873 4.340 -0.000 0.000 0.283 134 R C -1.418 174.611 176.300 -0.453 0.000 1.072 134 R CA 0.076 55.693 56.100 -0.806 0.000 1.048 134 R CB 0.174 30.119 30.300 -0.593 0.000 0.983 134 R HN 0.466 nan 8.270 nan 0.000 0.450 135 L N 5.207 126.098 121.223 -0.554 0.000 2.385 135 L HA 0.332 4.672 4.340 -0.000 0.000 0.273 135 L C -0.714 175.939 176.870 -0.362 0.000 0.990 135 L CA -0.186 54.492 54.840 -0.269 0.000 0.821 135 L CB 1.839 43.799 42.059 -0.164 0.000 1.279 135 L HN 0.760 nan 8.230 nan 0.000 0.412 136 Y N 0.141 120.406 120.300 -0.058 0.000 2.449 136 Y HA 0.339 4.889 4.550 0.000 0.000 0.254 136 Y C 0.351 176.248 175.900 -0.005 0.000 1.140 136 Y CA -0.178 57.909 58.100 -0.022 0.000 1.272 136 Y CB 0.705 39.162 38.460 -0.004 0.000 1.114 136 Y HN 0.406 nan 8.280 nan 0.000 0.525 137 E N -0.879 119.383 120.200 0.104 0.000 2.416 137 E HA 0.514 4.863 4.350 -0.000 0.000 0.273 137 E C 0.470 177.090 176.600 0.034 0.000 0.935 137 E CA -0.064 56.377 56.400 0.069 0.000 0.784 137 E CB 1.784 31.526 29.700 0.071 0.000 1.301 137 E HN 0.180 nan 8.360 nan 0.000 0.454 138 G N 1.526 110.345 108.800 0.031 0.000 2.601 138 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.261 138 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.261 138 G C -0.234 174.676 174.900 0.017 0.000 1.289 138 G CA 0.493 45.607 45.100 0.023 0.000 0.920 138 G HN 0.558 nan 8.290 nan 0.000 0.571 139 E N 0.388 120.598 120.200 0.017 0.000 2.259 139 E HA 0.654 5.004 4.350 -0.000 0.000 0.281 139 E C 0.388 176.996 176.600 0.013 0.000 1.027 139 E CA 0.473 56.885 56.400 0.019 0.000 0.838 139 E CB 0.850 30.564 29.700 0.023 0.000 1.066 139 E HN 1.381 nan 8.360 nan 0.000 0.401 140 A N 3.852 126.681 122.820 0.016 0.000 2.386 140 A HA 0.368 4.688 4.320 -0.000 0.000 0.308 140 A C 0.297 177.900 177.584 0.032 0.000 1.128 140 A CA -0.558 51.482 52.037 0.005 0.000 0.789 140 A CB 1.046 20.039 19.000 -0.012 0.000 1.325 140 A HN 0.788 nan 8.150 nan 0.000 0.437 141 D N -0.024 120.374 120.400 -0.003 0.000 2.144 141 D HA -0.042 4.598 4.640 -0.000 0.000 0.199 141 D C 0.146 176.514 176.300 0.113 0.000 0.984 141 D CA 1.732 55.733 54.000 0.002 0.000 0.834 141 D CB 0.114 40.722 40.800 -0.320 0.000 0.955 141 D HN 0.473 nan 8.370 nan 0.000 0.465 142 I N 1.849 122.475 120.570 0.094 0.000 2.464 142 I HA 0.118 4.288 4.170 -0.000 0.000 0.277 142 I C -0.259 175.941 176.117 0.138 0.000 1.040 142 I CA -0.372 61.013 61.300 0.142 0.000 1.153 142 I CB 1.363 39.440 38.000 0.128 0.000 1.274 142 I HN -0.311 nan 8.210 nan 0.000 0.469 143 M N 7.197 126.879 119.600 0.137 0.000 2.319 143 M HA 0.398 4.878 4.480 -0.000 0.000 0.343 143 M C -0.182 176.232 176.300 0.191 0.000 1.364 143 M CA -0.081 55.305 55.300 0.144 0.000 1.292 143 M CB -0.015 32.671 32.600 0.144 0.000 1.432 143 M HN 0.389 nan 8.290 nan 0.000 0.448 144 I N 2.814 123.484 120.570 0.166 0.000 2.428 144 I HA 0.367 4.536 4.170 -0.000 0.000 0.289 144 I C 0.554 176.781 176.117 0.182 0.000 1.019 144 I CA -0.078 61.334 61.300 0.187 0.000 1.351 144 I CB 0.987 39.093 38.000 0.177 0.000 1.412 144 I HN 0.715 nan 8.210 nan 0.000 0.513 145 S N 4.680 120.506 115.700 0.210 0.000 2.611 145 S HA 0.662 5.131 4.470 -0.000 0.000 0.268 145 S C -1.162 173.534 174.600 0.160 0.000 1.156 145 S CA -0.947 57.379 58.200 0.210 0.000 0.817 145 S CB 1.410 64.679 63.200 0.115 0.000 1.122 145 S HN 0.267 nan 8.310 nan 0.000 0.466 146 F N 0.727 120.742 119.950 0.109 0.000 2.480 146 F HA 0.936 5.462 4.527 -0.000 0.000 0.329 146 F C 0.630 176.510 175.800 0.135 0.000 1.091 146 F CA 0.094 58.174 58.000 0.134 0.000 0.972 146 F CB 2.066 41.101 39.000 0.058 0.000 1.150 146 F HN 1.165 nan 8.300 nan 0.000 0.467 147 A N 0.997 124.010 122.820 0.323 0.000 2.601 147 A HA 0.783 5.102 4.320 -0.000 0.000 0.291 147 A C -1.647 176.060 177.584 0.204 0.000 1.075 147 A CA -0.735 51.433 52.037 0.219 0.000 0.671 147 A CB 1.238 20.318 19.000 0.134 0.000 1.277 147 A HN 1.044 nan 8.150 nan 0.000 0.417 148 V N -0.797 119.205 119.914 0.148 0.000 2.769 148 V HA 0.902 5.022 4.120 -0.000 0.000 0.312 148 V C 0.777 176.954 176.094 0.138 0.000 1.061 148 V CA -0.878 61.513 62.300 0.152 0.000 0.931 148 V CB 1.357 33.249 31.823 0.115 0.000 1.010 148 V HN 1.339 nan 8.190 nan 0.000 0.433 149 R N 1.305 121.915 120.500 0.184 0.000 3.657 149 R HA -0.249 4.091 4.340 -0.000 0.000 0.533 149 R C 0.414 176.850 176.300 0.226 0.000 0.241 149 R CA 1.904 58.114 56.100 0.182 0.000 1.659 149 R CB -1.276 29.106 30.300 0.136 0.000 0.920 149 R HN 1.069 nan 8.270 nan 0.000 0.599 150 E N 3.331 123.664 120.200 0.222 0.000 2.414 150 E HA 0.030 4.380 4.350 -0.000 0.000 0.263 150 E C 0.662 177.472 176.600 0.351 0.000 1.000 150 E CA 0.585 57.143 56.400 0.264 0.000 0.914 150 E CB 0.080 29.864 29.700 0.141 0.000 0.948 150 E HN 0.663 nan 8.360 nan 0.000 0.444 151 H N 1.384 120.486 119.070 0.054 0.000 3.346 151 H HA 0.270 4.826 4.556 -0.000 0.000 0.253 151 H C 0.715 176.067 175.328 0.040 0.000 1.204 151 H CA 0.005 56.081 56.048 0.047 0.000 0.996 151 H CB 0.060 29.847 29.762 0.042 0.000 2.713 151 H HN 0.770 nan 8.280 nan 0.000 0.690 152 G N 1.576 110.343 108.800 -0.055 0.000 3.102 152 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.200 152 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.200 152 G C 0.211 175.106 174.900 -0.009 0.000 1.685 152 G CA 0.122 45.198 45.100 -0.040 0.000 1.299 152 G HN 0.629 nan 8.290 nan 0.000 0.576 153 D N 0.617 120.962 120.400 -0.092 0.000 2.376 153 D HA 0.355 4.995 4.640 -0.000 0.000 0.268 153 D C 0.658 177.162 176.300 0.340 0.000 1.252 153 D CA -0.238 53.788 54.000 0.043 0.000 1.041 153 D CB 0.201 41.012 40.800 0.020 0.000 1.109 153 D HN 0.096 nan 8.370 nan 0.000 0.552 154 F N -1.625 118.356 119.950 0.052 0.000 2.732 154 F HA 0.167 4.694 4.527 -0.000 0.000 0.303 154 F C -0.239 175.249 175.800 -0.519 0.000 1.110 154 F CA -0.621 57.264 58.000 -0.192 0.000 1.355 154 F CB -0.974 37.876 39.000 -0.249 0.000 1.081 154 F HN 0.123 nan 8.300 nan 0.000 0.565 155 Y N 1.648 122.002 120.300 0.090 0.000 2.488 155 Y HA 0.384 4.933 4.550 -0.000 0.000 0.330 155 Y C -2.352 173.612 175.900 0.107 0.000 1.013 155 Y CA -3.884 54.248 58.100 0.053 0.000 1.304 155 Y CB 0.597 38.991 38.460 -0.110 0.000 1.098 155 Y HN -0.155 nan 8.280 nan 0.000 0.498 156 P HA 0.176 nan 4.420 nan 0.000 0.274 156 P C -0.641 176.793 177.300 0.223 0.000 1.246 156 P CA -0.107 63.145 63.100 0.252 0.000 0.795 156 P CB 1.226 33.029 31.700 0.172 0.000 1.006 157 F N 0.727 120.823 119.950 0.242 0.000 2.378 157 F HA 0.169 4.696 4.527 -0.001 0.000 0.325 157 F C 1.354 177.202 175.800 0.080 0.000 1.097 157 F CA -0.421 57.638 58.000 0.098 0.000 1.079 157 F CB 0.374 39.339 39.000 -0.059 0.000 1.240 157 F HN 0.268 nan 8.300 nan 0.000 0.519 158 D N -0.530 120.044 120.400 0.290 0.000 2.427 158 D HA 0.373 5.013 4.640 -0.000 0.000 0.224 158 D C 0.958 177.314 176.300 0.093 0.000 1.157 158 D CA 0.240 54.335 54.000 0.158 0.000 0.828 158 D CB -0.168 40.711 40.800 0.131 0.000 0.974 158 D HN 0.744 nan 8.370 nan 0.000 0.498 159 G N 0.751 109.602 108.800 0.085 0.000 2.593 159 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.237 159 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.237 159 G C -2.540 172.346 174.900 -0.023 0.000 1.312 159 G CA -0.786 44.333 45.100 0.030 0.000 0.896 159 G HN 0.286 nan 8.290 nan 0.000 0.574 160 P HA 0.457 nan 4.420 nan 0.000 0.268 160 P C 0.706 177.965 177.300 -0.069 0.000 1.204 160 P CA 2.056 65.112 63.100 -0.075 0.000 0.768 160 P CB 0.692 32.356 31.700 -0.060 0.000 0.842 161 G N 2.308 111.043 108.800 -0.108 0.000 2.829 161 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.628 161 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.628 161 G C 0.022 174.886 174.900 -0.060 0.000 1.412 161 G CA 0.113 45.162 45.100 -0.085 0.000 0.864 161 G HN 0.758 nan 8.290 nan 0.000 0.544 162 N N -2.812 115.866 118.700 -0.037 0.000 1.339 162 N HA -0.263 4.477 4.740 -0.000 0.000 0.161 162 N C 0.495 176.004 175.510 -0.002 0.000 0.847 162 N CA 1.798 54.847 53.050 -0.001 0.000 1.038 162 N CB -1.022 37.482 38.487 0.028 0.000 1.322 162 N HN 1.597 nan 8.380 nan 0.000 0.494 163 V N 3.003 122.944 119.914 0.045 0.000 2.416 163 V HA -0.029 4.091 4.120 -0.000 0.000 0.260 163 V C 1.432 177.503 176.094 -0.038 0.000 1.018 163 V CA 0.670 63.015 62.300 0.075 0.000 1.120 163 V CB -0.573 31.373 31.823 0.205 0.000 1.081 163 V HN 0.340 nan 8.190 nan 0.000 0.474 164 L N 3.558 124.739 121.223 -0.070 0.000 2.156 164 L HA 0.223 4.562 4.340 -0.000 0.000 0.208 164 L C 1.158 177.967 176.870 -0.102 0.000 1.095 164 L CA 1.427 56.190 54.840 -0.129 0.000 0.770 164 L CB -0.367 41.607 42.059 -0.141 0.000 0.914 164 L HN 0.810 nan 8.230 nan 0.000 0.439 165 A N -1.506 121.265 122.820 -0.083 0.000 2.799 165 A HA 0.609 4.929 4.320 -0.000 0.000 0.308 165 A C -1.445 176.103 177.584 -0.059 0.000 1.108 165 A CA -0.401 51.531 52.037 -0.174 0.000 0.600 165 A CB 0.853 19.719 19.000 -0.224 0.000 1.452 165 A HN 0.387 nan 8.150 nan 0.000 0.617 166 H N -2.417 116.647 119.070 -0.010 0.000 2.938 166 H HA 0.673 5.229 4.556 -0.000 0.000 0.273 166 H C -0.885 174.205 175.328 -0.397 0.000 1.380 166 H CA -0.551 55.389 56.048 -0.180 0.000 1.314 166 H CB 0.655 30.285 29.762 -0.219 0.000 1.880 166 H HN 1.998 nan 8.280 nan 0.000 0.489 167 A N 1.431 124.065 122.820 -0.311 0.000 2.515 167 A HA 0.647 4.967 4.320 -0.000 0.000 0.296 167 A C -1.980 175.237 177.584 -0.612 0.000 1.094 167 A CA -0.805 50.995 52.037 -0.395 0.000 0.718 167 A CB 1.648 20.563 19.000 -0.142 0.000 1.307 167 A HN 0.479 nan 8.150 nan 0.000 0.408 168 Y N 0.612 120.737 120.300 -0.291 0.000 2.387 168 Y HA 0.570 5.120 4.550 -0.000 0.000 0.330 168 Y C 1.052 176.812 175.900 -0.232 0.000 1.133 168 Y CA 0.180 58.092 58.100 -0.313 0.000 1.152 168 Y CB 1.478 39.739 38.460 -0.333 0.000 1.215 168 Y HN 0.913 nan 8.280 nan 0.000 0.466 169 A N 3.546 126.296 122.820 -0.116 0.000 2.429 169 A HA 0.305 4.625 4.320 -0.000 0.000 0.242 169 A C -2.483 174.921 177.584 -0.300 0.000 1.088 169 A CA -1.306 50.620 52.037 -0.185 0.000 0.784 169 A CB -0.580 18.290 19.000 -0.217 0.000 1.038 169 A HN 0.518 nan 8.150 nan 0.000 0.501 170 P HA 0.363 nan 4.420 nan 0.000 0.265 170 P C 0.496 177.285 177.300 -0.852 0.000 1.187 170 P CA 1.534 63.934 63.100 -1.168 0.000 0.766 170 P CB 0.574 31.452 31.700 -1.369 0.000 0.820 171 G N 2.513 110.742 108.800 -0.952 0.000 2.345 171 G HA2 0.284 4.243 3.960 -0.000 0.000 0.285 171 G HA3 0.284 4.243 3.960 -0.000 0.000 0.285 171 G C -3.298 171.498 174.900 -0.173 0.000 1.297 171 G CA -0.732 44.114 45.100 -0.424 0.000 0.875 171 G HN 0.358 nan 8.290 nan 0.000 0.506 172 P HA 0.522 nan 4.420 nan 0.000 0.284 172 P C 1.272 178.542 177.300 -0.050 0.000 1.292 172 P CA 1.108 64.200 63.100 -0.013 0.000 0.800 172 P CB 0.947 32.632 31.700 -0.026 0.000 1.188 173 G N 0.931 109.714 108.800 -0.027 0.000 2.698 173 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.337 173 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.337 173 G C 1.017 175.857 174.900 -0.100 0.000 1.286 173 G CA 0.847 45.910 45.100 -0.062 0.000 1.000 173 G HN 0.546 nan 8.290 nan 0.000 0.547 174 I N 2.875 123.317 120.570 -0.213 0.000 2.423 174 I HA -0.029 4.140 4.170 -0.000 0.000 0.254 174 I C 1.390 177.263 176.117 -0.407 0.000 1.151 174 I CA 0.868 61.952 61.300 -0.359 0.000 1.421 174 I CB -0.564 37.080 38.000 -0.594 0.000 1.079 174 I HN 0.456 nan 8.210 nan 0.000 0.431 175 N N 1.016 119.534 118.700 -0.304 0.000 2.454 175 N HA 0.176 4.916 4.740 -0.000 0.000 0.254 175 N C 1.100 176.600 175.510 -0.016 0.000 1.228 175 N CA 1.014 53.950 53.050 -0.190 0.000 0.900 175 N CB 0.412 38.767 38.487 -0.219 0.000 1.089 175 N HN 0.490 nan 8.380 nan 0.000 0.449 176 G N 1.469 110.305 108.800 0.061 0.000 2.225 176 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 176 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 176 G C -0.222 174.794 174.900 0.194 0.000 0.988 176 G CA -0.100 45.151 45.100 0.252 0.000 0.625 176 G HN 0.585 nan 8.290 nan 0.000 0.527 177 D N 1.057 121.528 120.400 0.117 0.000 2.372 177 D HA 0.605 5.245 4.640 -0.000 0.000 0.243 177 D C 0.485 176.736 176.300 -0.082 0.000 1.121 177 D CA 1.098 55.129 54.000 0.053 0.000 0.898 177 D CB 1.349 42.168 40.800 0.031 0.000 1.202 177 D HN 0.879 nan 8.370 nan 0.000 0.428 178 A N 2.322 125.087 122.820 -0.091 0.000 2.335 178 A HA 0.494 4.813 4.320 -0.000 0.000 0.304 178 A C -1.071 176.421 177.584 -0.153 0.000 1.118 178 A CA -0.638 51.262 52.037 -0.228 0.000 0.757 178 A CB 0.511 19.391 19.000 -0.200 0.000 1.188 178 A HN 0.680 nan 8.150 nan 0.000 0.460 179 H N 0.977 119.903 119.070 -0.240 0.000 2.489 179 H HA 0.557 5.113 4.556 -0.000 0.000 0.343 179 H C -1.529 173.557 175.328 -0.403 0.000 1.086 179 H CA -0.558 55.417 56.048 -0.120 0.000 1.198 179 H CB 1.882 31.822 29.762 0.297 0.000 1.490 179 H HN 0.583 nan 8.280 nan 0.000 0.504 180 F N 1.081 120.938 119.950 -0.155 0.000 2.444 180 F HA 0.098 4.624 4.527 -0.000 0.000 0.342 180 F C 0.416 175.997 175.800 -0.365 0.000 1.121 180 F CA -0.959 56.762 58.000 -0.465 0.000 0.997 180 F CB 1.195 39.439 39.000 -1.259 0.000 1.130 180 F HN 0.519 nan 8.300 nan 0.000 0.454 181 D N 2.583 122.658 120.400 -0.541 0.000 2.363 181 D HA -0.050 4.589 4.640 -0.000 0.000 0.263 181 D C 0.393 176.773 176.300 0.133 0.000 1.258 181 D CA 0.399 53.931 54.000 -0.780 0.000 0.907 181 D CB 0.509 40.605 40.800 -1.175 0.000 1.107 181 D HN 0.462 nan 8.370 nan 0.000 0.495 182 D N 2.760 123.291 120.400 0.218 0.000 2.344 182 D HA -0.038 4.602 4.640 -0.000 0.000 0.242 182 D C 0.100 176.485 176.300 0.142 0.000 1.159 182 D CA 0.034 54.261 54.000 0.378 0.000 0.859 182 D CB 0.373 41.393 40.800 0.367 0.000 0.925 182 D HN 0.398 nan 8.370 nan 0.000 0.510 183 D N -0.112 120.292 120.400 0.007 0.000 2.360 183 D HA 0.011 4.651 4.640 -0.000 0.000 0.210 183 D C 0.478 176.690 176.300 -0.147 0.000 1.047 183 D CA 0.255 54.227 54.000 -0.047 0.000 0.854 183 D CB 0.761 41.536 40.800 -0.041 0.000 0.936 183 D HN 0.262 nan 8.370 nan 0.000 0.514 184 E N 0.433 120.464 120.200 -0.281 0.000 2.254 184 E HA 0.255 4.605 4.350 -0.000 0.000 0.261 184 E C 0.234 176.479 176.600 -0.591 0.000 1.051 184 E CA -0.460 55.621 56.400 -0.532 0.000 0.902 184 E CB 1.006 30.137 29.700 -0.949 0.000 1.168 184 E HN -0.080 nan 8.360 nan 0.000 0.423 185 Q N 0.915 120.378 119.800 -0.563 0.000 2.400 185 Q HA 0.178 4.518 4.340 -0.000 0.000 0.255 185 Q C -1.005 174.736 176.000 -0.431 0.000 1.008 185 Q CA -0.271 55.313 55.803 -0.365 0.000 0.841 185 Q CB 0.454 29.078 28.738 -0.189 0.000 1.220 185 Q HN 0.364 nan 8.270 nan 0.000 0.474 186 W N 2.600 123.894 121.300 -0.010 0.000 2.304 186 W HA 0.207 4.867 4.660 -0.000 0.000 0.313 186 W C 0.905 177.422 176.519 -0.004 0.000 1.323 186 W CA -0.163 57.179 57.345 -0.005 0.000 1.223 186 W CB 0.783 30.269 29.460 0.044 0.000 1.237 186 W HN 0.361 nan 8.180 nan 0.000 0.535 187 T N -0.566 114.105 114.554 0.195 0.000 2.906 187 T HA 0.349 4.699 4.350 -0.000 0.000 0.295 187 T C 0.377 175.156 174.700 0.131 0.000 1.061 187 T CA -1.127 61.046 62.100 0.121 0.000 1.000 187 T CB 2.255 71.159 68.868 0.059 0.000 1.103 187 T HN 0.504 nan 8.240 nan 0.000 0.486 188 K N 0.172 120.626 120.400 0.091 0.000 2.243 188 K HA 0.035 4.355 4.320 -0.000 0.000 0.201 188 K C 0.516 177.157 176.600 0.069 0.000 1.051 188 K CA 0.904 57.237 56.287 0.078 0.000 0.970 188 K CB 0.059 32.587 32.500 0.046 0.000 0.755 188 K HN 0.806 nan 8.250 nan 0.000 0.465 189 D N -1.362 119.073 120.400 0.059 0.000 2.390 189 D HA -0.056 4.583 4.640 -0.000 0.000 0.279 189 D C 0.819 177.156 176.300 0.062 0.000 1.193 189 D CA 0.174 54.204 54.000 0.050 0.000 1.112 189 D CB -0.392 40.427 40.800 0.032 0.000 1.182 189 D HN -0.026 nan 8.370 nan 0.000 0.569 190 T N -4.037 110.546 114.554 0.048 0.000 3.252 190 T HA 0.207 4.557 4.350 -0.000 0.000 0.286 190 T C 0.831 175.555 174.700 0.040 0.000 1.013 190 T CA -0.192 61.940 62.100 0.054 0.000 0.914 190 T CB -0.763 68.132 68.868 0.044 0.000 1.131 190 T HN 0.195 nan 8.240 nan 0.000 0.529 191 T N 0.869 115.439 114.554 0.027 0.000 2.881 191 T HA 0.250 4.600 4.350 -0.000 0.000 0.270 191 T C 1.299 175.995 174.700 -0.006 0.000 1.068 191 T CA 1.341 63.446 62.100 0.009 0.000 1.131 191 T CB -0.174 68.697 68.868 0.005 0.000 0.871 191 T HN 0.711 nan 8.240 nan 0.000 0.479 192 G N 0.351 109.144 108.800 -0.010 0.000 3.310 192 G HA2 0.434 4.394 3.960 -0.000 0.000 0.174 192 G HA3 0.434 4.394 3.960 -0.000 0.000 0.174 192 G C -1.020 173.842 174.900 -0.064 0.000 1.097 192 G CA -0.473 44.586 45.100 -0.068 0.000 0.795 192 G HN 0.163 nan 8.290 nan 0.000 0.670 193 T N 1.890 116.319 114.554 -0.209 0.000 2.733 193 T HA 0.301 4.651 4.350 -0.000 0.000 0.294 193 T C 0.135 174.855 174.700 0.033 0.000 0.956 193 T CA -0.399 61.537 62.100 -0.273 0.000 0.987 193 T CB 0.643 69.032 68.868 -0.797 0.000 0.920 193 T HN 0.417 nan 8.240 nan 0.000 0.470 194 N N 4.336 123.163 118.700 0.213 0.000 2.429 194 N HA 0.036 4.775 4.740 -0.000 0.000 0.271 194 N C 1.189 176.882 175.510 0.305 0.000 1.272 194 N CA -0.277 52.923 53.050 0.251 0.000 0.921 194 N CB 0.471 39.093 38.487 0.224 0.000 1.128 194 N HN 0.610 nan 8.380 nan 0.000 0.481 195 L N 4.664 126.082 121.223 0.324 0.000 2.012 195 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 195 L C 2.007 178.898 176.870 0.035 0.000 1.073 195 L CA 1.484 56.415 54.840 0.152 0.000 0.748 195 L CB -0.374 41.700 42.059 0.025 0.000 0.891 195 L HN 0.622 nan 8.230 nan 0.000 0.431 196 F N 0.252 120.189 119.950 -0.022 0.000 2.095 196 F HA -0.288 4.239 4.527 -0.000 0.000 0.298 196 F C 2.103 177.862 175.800 -0.068 0.000 1.104 196 F CA 1.574 59.538 58.000 -0.061 0.000 1.232 196 F CB -0.548 38.410 39.000 -0.071 0.000 0.987 196 F HN -0.040 nan 8.300 nan 0.000 0.475 197 L N 0.184 121.133 121.223 -0.456 0.000 2.012 197 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 197 L C 2.500 179.226 176.870 -0.239 0.000 1.073 197 L CA 1.628 56.127 54.840 -0.569 0.000 0.748 197 L CB -1.211 40.721 42.059 -0.212 0.000 0.891 197 L HN 0.126 nan 8.230 nan 0.000 0.431 198 V N -0.889 119.056 119.914 0.052 0.000 2.379 198 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 198 V C 2.650 178.889 176.094 0.241 0.000 1.044 198 V CA 1.299 63.725 62.300 0.211 0.000 1.036 198 V CB -1.148 30.881 31.823 0.344 0.000 0.664 198 V HN 0.497 nan 8.190 nan 0.000 0.453 199 A N 0.402 123.321 122.820 0.166 0.000 1.883 199 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 199 A C 2.450 180.101 177.584 0.112 0.000 1.186 199 A CA 2.333 54.507 52.037 0.228 0.000 0.624 199 A CB -0.884 18.135 19.000 0.032 0.000 0.822 199 A HN 0.575 nan 8.150 nan 0.000 0.444 200 A N -1.124 121.656 122.820 -0.065 0.000 1.908 200 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 200 A C 2.038 179.763 177.584 0.235 0.000 1.181 200 A CA 2.235 54.265 52.037 -0.012 0.000 0.627 200 A CB -0.902 17.849 19.000 -0.415 0.000 0.818 200 A HN 0.767 nan 8.150 nan 0.000 0.445 201 H N -0.076 119.022 119.070 0.047 0.000 2.321 201 H HA -0.094 4.461 4.556 -0.000 0.000 0.300 201 H C 1.976 177.327 175.328 0.038 0.000 1.087 201 H CA 1.970 58.068 56.048 0.085 0.000 1.319 201 H CB 0.058 29.875 29.762 0.091 0.000 1.379 201 H HN 0.392 nan 8.280 nan 0.000 0.501 202 E N 0.266 120.529 120.200 0.104 0.000 2.077 202 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 202 E C 2.426 179.008 176.600 -0.030 0.000 0.989 202 E CA 0.652 57.066 56.400 0.022 0.000 0.800 202 E CB -0.182 29.474 29.700 -0.074 0.000 0.746 202 E HN 0.513 nan 8.360 nan 0.000 0.452 203 I N 0.856 121.436 120.570 0.015 0.000 2.286 203 I HA -0.138 4.031 4.170 -0.000 0.000 0.248 203 I C 2.359 178.337 176.117 -0.232 0.000 1.115 203 I CA 1.276 62.554 61.300 -0.037 0.000 1.392 203 I CB -1.661 36.371 38.000 0.054 0.000 1.065 203 I HN 0.078 nan 8.210 nan 0.000 0.418 204 G N 0.121 108.758 108.800 -0.270 0.000 2.450 204 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 204 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 204 G C 1.557 176.176 174.900 -0.469 0.000 1.130 204 G CA 0.687 45.413 45.100 -0.623 0.000 0.760 204 G HN 0.396 nan 8.290 nan 0.000 0.557 205 H N 0.565 119.499 119.070 -0.226 0.000 2.372 205 H HA 0.074 4.630 4.556 -0.000 0.000 0.301 205 H C 2.974 178.224 175.328 -0.131 0.000 1.065 205 H CA 1.214 57.151 56.048 -0.185 0.000 1.364 205 H CB -0.375 29.262 29.762 -0.209 0.000 1.406 205 H HN 0.281 nan 8.280 nan 0.000 0.521 206 S N 0.784 116.510 115.700 0.043 0.000 2.440 206 S HA -0.066 4.404 4.470 -0.000 0.000 0.238 206 S C 2.222 176.983 174.600 0.268 0.000 1.010 206 S CA 0.686 58.963 58.200 0.129 0.000 0.972 206 S CB -0.130 63.160 63.200 0.149 0.000 0.774 206 S HN 0.282 nan 8.310 nan 0.000 0.501 207 L N -0.238 121.065 121.223 0.133 0.000 2.477 207 L HA 0.264 4.603 4.340 -0.000 0.000 0.220 207 L C 1.676 178.636 176.870 0.149 0.000 1.106 207 L CA 0.552 55.535 54.840 0.240 0.000 0.851 207 L CB -0.117 41.918 42.059 -0.039 0.000 0.994 207 L HN 0.504 nan 8.230 nan 0.000 0.462 208 G N 0.180 108.973 108.800 -0.012 0.000 2.164 208 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.154 208 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.154 208 G C -0.144 174.731 174.900 -0.042 0.000 1.014 208 G CA -0.659 44.409 45.100 -0.054 0.000 0.683 208 G HN 0.078 nan 8.290 nan 0.000 0.500 209 L N 0.634 121.824 121.223 -0.055 0.000 2.322 209 L HA 0.768 5.108 4.340 -0.000 0.000 0.279 209 L C 0.574 177.531 176.870 0.145 0.000 1.036 209 L CA -1.156 53.674 54.840 -0.017 0.000 0.807 209 L CB 1.114 43.093 42.059 -0.133 0.000 1.226 209 L HN 0.058 nan 8.230 nan 0.000 0.433 210 F N 1.144 121.083 119.950 -0.018 0.000 2.456 210 F HA 0.390 4.917 4.527 -0.000 0.000 0.364 210 F C 0.587 176.423 175.800 0.061 0.000 1.092 210 F CA -1.097 56.901 58.000 -0.003 0.000 1.125 210 F CB 0.605 39.582 39.000 -0.039 0.000 1.543 210 F HN 0.345 nan 8.300 nan 0.000 0.504 211 H N -0.071 118.739 119.070 -0.435 0.000 2.652 211 H HA 0.331 4.886 4.556 -0.000 0.000 0.349 211 H C -0.129 175.138 175.328 -0.102 0.000 1.099 211 H CA -0.193 55.690 56.048 -0.274 0.000 1.417 211 H CB 1.086 30.565 29.762 -0.472 0.000 1.457 211 H HN 0.397 nan 8.280 nan 0.000 0.568 212 S N 1.310 117.108 115.700 0.163 0.000 2.730 212 S HA 0.471 4.941 4.470 -0.000 0.000 0.284 212 S C 1.054 175.731 174.600 0.127 0.000 1.153 212 S CA -0.128 58.162 58.200 0.149 0.000 0.995 212 S CB 1.242 64.556 63.200 0.191 0.000 1.058 212 S HN 0.746 nan 8.310 nan 0.000 0.552 213 A N 1.959 124.855 122.820 0.126 0.000 2.063 213 A HA 0.308 4.628 4.320 -0.000 0.000 0.211 213 A C 0.600 178.285 177.584 0.167 0.000 1.177 213 A CA 0.003 52.111 52.037 0.118 0.000 0.759 213 A CB -0.851 18.199 19.000 0.084 0.000 0.857 213 A HN 0.819 nan 8.150 nan 0.000 0.468 214 N N 1.256 120.052 118.700 0.160 0.000 2.440 214 N HA 0.142 4.882 4.740 -0.000 0.000 0.265 214 N C 1.385 176.976 175.510 0.134 0.000 1.239 214 N CA 0.723 53.847 53.050 0.124 0.000 0.909 214 N CB 0.952 39.498 38.487 0.099 0.000 1.066 214 N HN 0.430 nan 8.380 nan 0.000 0.474 215 T N -0.269 114.284 114.554 -0.002 0.000 2.788 215 T HA -0.227 4.122 4.350 -0.000 0.000 0.268 215 T C 0.843 175.262 174.700 -0.468 0.000 1.044 215 T CA 1.132 63.029 62.100 -0.338 0.000 1.139 215 T CB -0.234 68.473 68.868 -0.268 0.000 0.867 215 T HN 0.588 nan 8.240 nan 0.000 0.454 216 E N 1.803 121.894 120.200 -0.182 0.000 2.336 216 E HA 0.652 5.002 4.350 -0.000 0.000 0.214 216 E C 0.048 176.662 176.600 0.024 0.000 1.144 216 E CA -0.481 55.864 56.400 -0.091 0.000 1.294 216 E CB -0.401 29.261 29.700 -0.064 0.000 1.263 216 E HN 0.664 nan 8.360 nan 0.000 0.439 217 A N 0.835 123.701 122.820 0.076 0.000 2.294 217 A HA 0.442 4.761 4.320 -0.000 0.000 0.330 217 A C 0.638 178.373 177.584 0.253 0.000 1.133 217 A CA -0.783 51.356 52.037 0.169 0.000 0.836 217 A CB 0.843 19.965 19.000 0.203 0.000 1.190 217 A HN 0.357 nan 8.150 nan 0.000 0.492 218 L N 0.664 122.057 121.223 0.283 0.000 2.156 218 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 218 L C 0.785 177.926 176.870 0.450 0.000 1.095 218 L CA 1.590 56.631 54.840 0.334 0.000 0.770 218 L CB -0.348 41.922 42.059 0.351 0.000 0.914 218 L HN 0.651 nan 8.230 nan 0.000 0.439 219 M N -0.090 119.772 119.600 0.436 0.000 2.719 219 M HA 0.060 4.540 4.480 -0.000 0.000 0.247 219 M C -0.397 176.201 176.300 0.497 0.000 1.287 219 M CA -0.445 55.133 55.300 0.462 0.000 1.004 219 M CB -1.516 31.224 32.600 0.234 0.000 1.514 219 M HN 0.043 nan 8.290 nan 0.000 0.462 220 Y N 1.553 122.010 120.300 0.262 0.000 2.346 220 Y HA 0.209 4.759 4.550 -0.000 0.000 0.330 220 Y C -1.557 174.289 175.900 -0.091 0.000 1.178 220 Y CA -1.397 56.755 58.100 0.086 0.000 1.331 220 Y CB 0.734 39.255 38.460 0.102 0.000 1.253 220 Y HN 0.125 nan 8.280 nan 0.000 0.529 221 P HA -0.175 nan 4.420 nan 0.000 0.215 221 P C -0.776 176.205 177.300 -0.532 0.000 1.157 221 P CA 1.427 63.888 63.100 -1.065 0.000 0.868 221 P CB 0.142 31.299 31.700 -0.906 0.000 0.788 222 L N -1.295 119.637 121.223 -0.484 0.000 2.305 222 L HA 0.210 4.550 4.340 -0.000 0.000 0.281 222 L C 0.031 177.034 176.870 0.222 0.000 1.085 222 L CA -1.149 53.665 54.840 -0.043 0.000 0.813 222 L CB -1.089 41.009 42.059 0.066 0.000 1.157 222 L HN 0.010 nan 8.230 nan 0.000 0.436 223 Y N 4.781 125.106 120.300 0.040 0.000 2.335 223 Y HA 0.421 4.971 4.550 -0.000 0.000 0.331 223 Y C 0.108 176.061 175.900 0.089 0.000 1.094 223 Y CA -0.111 57.985 58.100 -0.007 0.000 1.253 223 Y CB 0.179 38.594 38.460 -0.075 0.000 1.203 223 Y HN 0.723 nan 8.280 nan 0.000 0.508 224 H N 2.504 121.081 119.070 -0.822 0.000 2.980 224 H HA 0.464 5.020 4.556 -0.000 0.000 0.367 224 H C -1.166 173.672 175.328 -0.817 0.000 1.206 224 H CA -0.944 54.720 56.048 -0.640 0.000 1.126 224 H CB 1.453 31.047 29.762 -0.280 0.000 1.838 224 H HN 0.629 nan 8.280 nan 0.000 0.552 225 S N -0.024 115.412 115.700 -0.440 0.000 2.495 225 S HA 0.617 5.087 4.470 -0.000 0.000 0.273 225 S C -0.647 173.881 174.600 -0.120 0.000 1.156 225 S CA -0.367 57.653 58.200 -0.300 0.000 1.032 225 S CB 0.480 63.622 63.200 -0.096 0.000 1.160 225 S HN 0.552 nan 8.310 nan 0.000 0.489 226 L N -0.113 121.087 121.223 -0.039 0.000 2.582 226 L HA 0.407 4.746 4.340 -0.000 0.000 0.257 226 L C 1.029 177.917 176.870 0.030 0.000 0.974 226 L CA 0.255 55.111 54.840 0.026 0.000 0.851 226 L CB 1.124 43.219 42.059 0.061 0.000 1.424 226 L HN 0.795 nan 8.230 nan 0.000 0.412 227 T N -0.217 114.357 114.554 0.033 0.000 2.668 227 T HA -0.058 4.292 4.350 -0.000 0.000 0.262 227 T C 0.386 175.105 174.700 0.033 0.000 1.045 227 T CA 1.555 63.671 62.100 0.026 0.000 1.152 227 T CB -0.278 68.601 68.868 0.019 0.000 0.864 227 T HN 0.642 nan 8.240 nan 0.000 0.419 228 D N 1.090 121.516 120.400 0.043 0.000 2.467 228 D HA 0.236 4.876 4.640 -0.000 0.000 0.220 228 D C 1.180 177.524 176.300 0.074 0.000 1.103 228 D CA -0.545 53.483 54.000 0.045 0.000 0.886 228 D CB 0.340 41.161 40.800 0.036 0.000 1.025 228 D HN 0.067 nan 8.370 nan 0.000 0.514 229 L N 2.824 124.090 121.223 0.071 0.000 2.189 229 L HA -0.137 4.202 4.340 -0.000 0.000 0.214 229 L C 1.944 178.884 176.870 0.117 0.000 1.097 229 L CA 1.421 56.322 54.840 0.102 0.000 0.764 229 L CB -1.486 40.615 42.059 0.070 0.000 0.900 229 L HN 0.477 nan 8.230 nan 0.000 0.436 230 T N -0.324 114.269 114.554 0.065 0.000 2.857 230 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 230 T C 1.750 176.490 174.700 0.066 0.000 1.048 230 T CA 1.040 63.165 62.100 0.041 0.000 1.139 230 T CB -0.267 68.608 68.868 0.011 0.000 0.874 230 T HN 0.435 nan 8.240 nan 0.000 0.455 231 R N 0.909 121.452 120.500 0.072 0.000 2.339 231 R HA 0.118 4.458 4.340 -0.000 0.000 0.199 231 R C 0.535 176.875 176.300 0.067 0.000 1.018 231 R CA -0.053 56.077 56.100 0.050 0.000 1.036 231 R CB -0.957 29.364 30.300 0.034 0.000 0.899 231 R HN 0.317 nan 8.270 nan 0.000 0.473 232 F N 2.001 121.969 119.950 0.030 0.000 2.529 232 F HA 0.376 4.903 4.527 -0.000 0.000 0.365 232 F C 0.338 176.160 175.800 0.036 0.000 1.102 232 F CA 0.334 58.365 58.000 0.052 0.000 1.271 232 F CB 0.446 39.531 39.000 0.141 0.000 1.120 232 F HN 0.253 nan 8.300 nan 0.000 0.579 233 R N 5.521 125.293 120.500 -1.213 0.000 2.643 233 R HA 0.534 4.874 4.340 -0.000 0.000 0.269 233 R C -1.670 173.978 176.300 -1.087 0.000 1.037 233 R CA -0.852 54.714 56.100 -0.891 0.000 0.894 233 R CB 0.577 30.642 30.300 -0.391 0.000 1.238 233 R HN 0.925 nan 8.270 nan 0.000 0.459 234 L N 2.407 123.231 121.223 -0.664 0.000 2.584 234 L HA 0.133 4.473 4.340 -0.000 0.000 0.272 234 L C 1.141 177.855 176.870 -0.260 0.000 1.195 234 L CA 0.215 54.802 54.840 -0.420 0.000 0.920 234 L CB 1.251 43.116 42.059 -0.323 0.000 1.173 234 L HN 0.907 nan 8.230 nan 0.000 0.489 235 S N 2.723 118.332 115.700 -0.151 0.000 2.579 235 S HA -0.018 4.452 4.470 -0.000 0.000 0.275 235 S C 1.105 175.698 174.600 -0.011 0.000 1.345 235 S CA -0.538 57.625 58.200 -0.061 0.000 1.031 235 S CB 1.109 64.318 63.200 0.015 0.000 0.892 235 S HN 0.643 nan 8.310 nan 0.000 0.529 236 Q N 2.365 122.162 119.800 -0.006 0.000 2.096 236 Q HA -0.207 4.132 4.340 -0.000 0.000 0.208 236 Q C 1.652 177.685 176.000 0.055 0.000 0.993 236 Q CA 2.546 58.359 55.803 0.018 0.000 0.862 236 Q CB -0.837 27.909 28.738 0.014 0.000 0.915 236 Q HN 0.968 nan 8.270 nan 0.000 0.416 237 D N 0.247 120.688 120.400 0.070 0.000 2.123 237 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 237 D C 1.252 177.638 176.300 0.143 0.000 0.992 237 D CA 1.476 55.536 54.000 0.099 0.000 0.833 237 D CB 0.060 40.924 40.800 0.107 0.000 0.954 237 D HN 0.212 nan 8.370 nan 0.000 0.455 238 D N 0.097 120.600 120.400 0.172 0.000 2.144 238 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 238 D C 2.194 178.681 176.300 0.312 0.000 0.984 238 D CA 0.582 54.755 54.000 0.290 0.000 0.834 238 D CB 0.015 40.986 40.800 0.285 0.000 0.955 238 D HN 0.361 nan 8.370 nan 0.000 0.465 239 I N 1.957 122.639 120.570 0.187 0.000 2.142 239 I HA -0.230 3.939 4.170 -0.000 0.000 0.240 239 I C 2.052 178.270 176.117 0.168 0.000 1.078 239 I CA 1.031 62.433 61.300 0.169 0.000 1.343 239 I CB -1.170 36.884 38.000 0.089 0.000 1.046 239 I HN 0.010 nan 8.210 nan 0.000 0.405 240 N N 1.293 120.070 118.700 0.127 0.000 2.104 240 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 240 N C 1.956 177.535 175.510 0.114 0.000 1.024 240 N CA 1.706 54.819 53.050 0.104 0.000 0.853 240 N CB -0.606 37.930 38.487 0.082 0.000 1.008 240 N HN 0.465 nan 8.380 nan 0.000 0.424 241 G N 1.584 110.468 108.800 0.140 0.000 2.484 241 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.215 241 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.215 241 G C 1.544 176.518 174.900 0.123 0.000 1.219 241 G CA 0.397 45.571 45.100 0.123 0.000 0.791 241 G HN 0.242 nan 8.290 nan 0.000 0.550 242 I N 0.776 121.463 120.570 0.195 0.000 2.423 242 I HA -0.128 4.042 4.170 -0.000 0.000 0.254 242 I C 2.686 178.948 176.117 0.242 0.000 1.151 242 I CA 1.271 62.699 61.300 0.213 0.000 1.421 242 I CB -0.165 38.044 38.000 0.348 0.000 1.079 242 I HN 0.269 nan 8.210 nan 0.000 0.431 243 Q N -0.731 119.184 119.800 0.191 0.000 2.269 243 Q HA -0.081 4.258 4.340 -0.000 0.000 0.201 243 Q C 2.251 178.302 176.000 0.084 0.000 0.946 243 Q CA 1.291 57.186 55.803 0.153 0.000 0.877 243 Q CB -0.074 28.741 28.738 0.129 0.000 0.963 243 Q HN 0.670 nan 8.270 nan 0.000 0.472 244 S N 0.169 115.901 115.700 0.052 0.000 2.447 244 S HA -0.070 4.400 4.470 -0.000 0.000 0.233 244 S C 1.774 176.334 174.600 -0.067 0.000 1.006 244 S CA 0.724 58.926 58.200 0.003 0.000 0.957 244 S CB -0.163 63.041 63.200 0.006 0.000 0.773 244 S HN 0.253 nan 8.310 nan 0.000 0.507 245 L N -1.658 119.490 121.223 -0.126 0.000 2.221 245 L HA 0.258 4.598 4.340 -0.000 0.000 0.202 245 L C 1.782 178.311 176.870 -0.568 0.000 1.074 245 L CA 0.785 55.382 54.840 -0.405 0.000 0.795 245 L CB -0.222 41.486 42.059 -0.586 0.000 0.960 245 L HN 0.258 nan 8.230 nan 0.000 0.458 246 Y N -0.432 119.894 120.300 0.043 0.000 2.426 246 Y HA 0.487 5.037 4.550 -0.000 0.000 0.249 246 Y C 1.279 177.206 175.900 0.045 0.000 1.103 246 Y CA 0.043 58.171 58.100 0.047 0.000 1.256 246 Y CB 0.337 38.830 38.460 0.056 0.000 1.208 246 Y HN 0.134 nan 8.280 nan 0.000 0.519 247 G N 1.447 110.339 108.800 0.154 0.000 2.796 247 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.571 247 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.571 247 G C -2.959 172.017 174.900 0.127 0.000 1.370 247 G CA -0.928 44.240 45.100 0.112 0.000 0.856 247 G HN -0.003 nan 8.290 nan 0.000 0.538 248 P HA 0.381 nan 4.420 nan 0.000 0.279 248 P C -2.127 175.220 177.300 0.077 0.000 1.252 248 P CA -1.102 62.050 63.100 0.087 0.000 0.811 248 P CB 0.962 32.702 31.700 0.066 0.000 1.035 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.135 63.100 0.058 0.000 0.800 249 P CB 0.000 31.734 31.700 0.057 0.000 0.726