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_C 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 0.000 176.033 176.117 -0.139 0.000 1.063 89 I CA 0.000 61.229 61.300 -0.118 0.000 1.566 89 I CB 0.000 37.941 38.000 -0.098 0.000 1.214 90 P HA 0.469 nan 4.420 nan 0.000 0.268 90 P C -0.329 176.843 177.300 -0.213 0.000 1.204 90 P CA 0.233 63.217 63.100 -0.194 0.000 0.768 90 P CB 0.764 32.331 31.700 -0.221 0.000 0.842 91 K N 0.586 120.850 120.400 -0.227 0.000 2.597 91 K HA 0.336 4.656 4.320 0.000 0.000 0.282 91 K C -1.572 174.966 176.600 -0.103 0.000 0.975 91 K CA -1.078 55.095 56.287 -0.190 0.000 0.867 91 K CB 0.579 32.926 32.500 -0.256 0.000 1.465 91 K HN 0.208 nan 8.250 nan 0.000 0.417 92 W N 2.258 123.682 121.300 0.206 0.000 2.251 92 W HA 0.228 4.888 4.660 0.000 0.000 0.327 92 W C 0.886 177.504 176.519 0.165 0.000 1.361 92 W CA -0.486 56.972 57.345 0.188 0.000 1.234 92 W CB 0.626 30.196 29.460 0.184 0.000 1.212 92 W HN 0.316 nan 8.180 nan 0.000 0.557 93 R N 3.486 124.191 120.500 0.342 0.000 3.081 93 R HA 0.070 4.410 4.340 0.000 0.000 0.280 93 R C -0.328 176.092 176.300 0.199 0.000 1.372 93 R CA 0.033 56.255 56.100 0.204 0.000 1.242 93 R CB -0.489 29.884 30.300 0.123 0.000 1.316 93 R HN 0.499 nan 8.270 nan 0.000 0.585 94 K N -2.149 118.396 120.400 0.242 0.000 2.600 94 K HA 0.090 4.410 4.320 0.000 0.000 0.262 94 K C 0.075 176.699 176.600 0.040 0.000 0.935 94 K CA -0.543 55.817 56.287 0.121 0.000 0.866 94 K CB 0.981 33.527 32.500 0.078 0.000 1.354 94 K HN -0.083 nan 8.250 nan 0.000 0.419 95 T N -1.831 112.721 114.554 -0.004 0.000 3.067 95 T HA -0.048 4.302 4.350 0.000 0.000 0.261 95 T C 0.521 175.077 174.700 -0.241 0.000 1.110 95 T CA 0.628 62.655 62.100 -0.121 0.000 1.113 95 T CB -0.332 68.510 68.868 -0.043 0.000 0.917 95 T HN 0.651 nan 8.240 nan 0.000 0.499 96 H N 1.047 119.962 119.070 -0.259 0.000 2.581 96 H HA 0.545 5.101 4.556 0.000 0.000 0.308 96 H C -0.993 174.133 175.328 -0.337 0.000 1.040 96 H CA -0.752 55.117 56.048 -0.299 0.000 1.231 96 H CB 0.353 30.010 29.762 -0.176 0.000 1.396 96 H HN 0.221 nan 8.280 nan 0.000 0.467 97 L N 4.014 124.676 121.223 -0.934 0.000 2.334 97 L HA 0.396 4.736 4.340 0.000 0.000 0.272 97 L C 0.476 177.024 176.870 -0.537 0.000 1.020 97 L CA -0.983 53.420 54.840 -0.728 0.000 0.812 97 L CB 2.032 43.650 42.059 -0.734 0.000 1.264 97 L HN 0.585 nan 8.230 nan 0.000 0.439 98 T N -1.562 112.828 114.554 -0.273 0.000 2.856 98 T HA 0.664 5.014 4.350 0.000 0.000 0.283 98 T C -0.826 173.896 174.700 0.037 0.000 1.008 98 T CA -0.660 61.383 62.100 -0.096 0.000 0.997 98 T CB 1.499 70.314 68.868 -0.087 0.000 0.992 98 T HN 0.489 nan 8.240 nan 0.000 0.454 99 Y N -0.065 120.194 120.300 -0.069 0.000 2.570 99 Y HA 0.825 5.375 4.550 0.000 0.000 0.345 99 Y C -0.551 175.288 175.900 -0.101 0.000 1.014 99 Y CA -1.680 56.378 58.100 -0.070 0.000 1.063 99 Y CB 1.845 40.261 38.460 -0.073 0.000 1.272 99 Y HN 0.900 nan 8.280 nan 0.000 0.477 100 R N 3.775 124.259 120.500 -0.026 0.000 2.510 100 R HA 0.486 4.827 4.340 0.000 0.000 0.294 100 R C -1.847 174.430 176.300 -0.038 0.000 1.056 100 R CA -0.667 55.349 56.100 -0.141 0.000 0.918 100 R CB 1.157 31.390 30.300 -0.110 0.000 1.187 100 R HN 0.994 nan 8.270 nan 0.000 0.437 101 I N 5.679 126.199 120.570 -0.084 0.000 2.389 101 I HA 0.009 4.179 4.170 0.000 0.000 0.295 101 I C 1.241 177.280 176.117 -0.131 0.000 1.117 101 I CA -0.118 61.114 61.300 -0.113 0.000 1.317 101 I CB 1.260 39.137 38.000 -0.205 0.000 1.431 101 I HN 0.453 nan 8.210 nan 0.000 0.521 102 V N 4.948 124.825 119.914 -0.062 0.000 3.461 102 V HA -0.002 4.118 4.120 0.000 0.000 0.267 102 V C 0.346 176.442 176.094 0.003 0.000 1.186 102 V CA 0.615 62.908 62.300 -0.012 0.000 1.154 102 V CB -1.638 30.196 31.823 0.018 0.000 0.802 102 V HN 1.035 nan 8.190 nan 0.000 0.474 103 N N -1.600 117.065 118.700 -0.058 0.000 3.521 103 N HA 0.257 4.997 4.740 0.000 0.000 0.228 103 N C -1.596 173.870 175.510 -0.073 0.000 1.328 103 N CA -0.743 52.321 53.050 0.023 0.000 0.907 103 N CB 0.788 39.345 38.487 0.117 0.000 1.487 103 N HN -0.061 nan 8.380 nan 0.000 0.503 104 Y N -0.614 119.706 120.300 0.033 0.000 2.549 104 Y HA 0.638 5.188 4.550 0.000 0.000 0.339 104 Y C 0.775 176.400 175.900 -0.457 0.000 1.053 104 Y CA -0.733 57.237 58.100 -0.217 0.000 1.105 104 Y CB 2.210 40.580 38.460 -0.150 0.000 1.258 104 Y HN 0.634 nan 8.280 nan 0.000 0.478 105 T N 1.950 116.034 114.554 -0.784 0.000 2.909 105 T HA 0.256 4.606 4.350 0.000 0.000 0.289 105 T C -1.934 172.633 174.700 -0.222 0.000 1.005 105 T CA -2.008 59.730 62.100 -0.603 0.000 1.084 105 T CB 0.880 69.212 68.868 -0.893 0.000 0.975 105 T HN 0.415 nan 8.240 nan 0.000 0.509 106 P HA 0.043 nan 4.420 nan 0.000 0.226 106 P C 0.801 178.079 177.300 -0.038 0.000 1.153 106 P CA 0.488 63.559 63.100 -0.048 0.000 0.777 106 P CB 0.207 31.898 31.700 -0.017 0.000 0.794 107 D N -0.624 119.762 120.400 -0.024 0.000 2.144 107 D HA -0.027 4.613 4.640 0.000 0.000 0.200 107 D C 0.930 177.229 176.300 -0.002 0.000 0.978 107 D CA 1.044 55.048 54.000 0.006 0.000 0.833 107 D CB 0.011 40.852 40.800 0.068 0.000 0.961 107 D HN 0.233 nan 8.370 nan 0.000 0.470 108 L N 0.010 121.218 121.223 -0.025 0.000 2.323 108 L HA 0.412 4.753 4.340 0.000 0.000 0.265 108 L C -2.390 174.448 176.870 -0.053 0.000 1.012 108 L CA -2.160 52.666 54.840 -0.024 0.000 0.820 108 L CB 2.007 44.063 42.059 -0.006 0.000 1.334 108 L HN -0.334 nan 8.230 nan 0.000 0.427 109 P HA 0.151 nan 4.420 nan 0.000 0.272 109 P C -0.038 177.195 177.300 -0.112 0.000 1.223 109 P CA -0.422 62.630 63.100 -0.080 0.000 0.784 109 P CB 0.636 32.302 31.700 -0.058 0.000 0.923 110 K N 0.839 121.101 120.400 -0.231 0.000 2.218 110 K HA -0.201 4.119 4.320 0.000 0.000 0.205 110 K C 0.828 177.344 176.600 -0.140 0.000 1.046 110 K CA 1.825 57.848 56.287 -0.440 0.000 0.933 110 K CB -0.287 31.760 32.500 -0.755 0.000 0.728 110 K HN 0.503 nan 8.250 nan 0.000 0.454 111 D N 0.488 120.842 120.400 -0.077 0.000 2.091 111 D HA -0.104 4.536 4.640 0.000 0.000 0.199 111 D C 1.823 178.137 176.300 0.024 0.000 0.980 111 D CA 1.317 55.313 54.000 -0.007 0.000 0.831 111 D CB -0.185 40.603 40.800 -0.020 0.000 0.987 111 D HN 0.164 nan 8.370 nan 0.000 0.460 112 A N 0.481 123.305 122.820 0.006 0.000 1.978 112 A HA -0.157 4.163 4.320 0.000 0.000 0.220 112 A C 2.304 179.907 177.584 0.033 0.000 1.170 112 A CA 1.205 53.250 52.037 0.013 0.000 0.636 112 A CB -0.726 18.277 19.000 0.005 0.000 0.810 112 A HN 0.157 nan 8.150 nan 0.000 0.448 113 V N 0.371 120.325 119.914 0.067 0.000 2.283 113 V HA -0.195 3.925 4.120 0.000 0.000 0.243 113 V C 2.138 178.299 176.094 0.111 0.000 1.039 113 V CA 2.079 64.438 62.300 0.097 0.000 1.016 113 V CB -0.797 31.168 31.823 0.236 0.000 0.650 113 V HN 0.476 nan 8.190 nan 0.000 0.449 114 D N 0.517 121.025 120.400 0.180 0.000 2.123 114 D HA -0.127 4.513 4.640 0.000 0.000 0.196 114 D C 2.422 178.772 176.300 0.084 0.000 0.992 114 D CA 1.785 55.881 54.000 0.161 0.000 0.833 114 D CB -0.283 40.634 40.800 0.196 0.000 0.954 114 D HN 0.422 nan 8.370 nan 0.000 0.455 115 S N 0.764 116.496 115.700 0.054 0.000 2.368 115 S HA -0.108 4.362 4.470 0.000 0.000 0.224 115 S C 2.175 176.772 174.600 -0.005 0.000 1.029 115 S CA 1.061 59.267 58.200 0.011 0.000 0.988 115 S CB -0.284 62.909 63.200 -0.011 0.000 0.838 115 S HN 0.377 nan 8.310 nan 0.000 0.462 116 A N 1.415 124.246 122.820 0.019 0.000 1.908 116 A HA -0.059 4.261 4.320 0.000 0.000 0.218 116 A C 2.365 180.008 177.584 0.098 0.000 1.181 116 A CA 1.662 53.748 52.037 0.082 0.000 0.627 116 A CB -0.954 18.077 19.000 0.051 0.000 0.818 116 A HN 0.349 nan 8.150 nan 0.000 0.445 117 V N -0.072 119.843 119.914 0.002 0.000 2.307 117 V HA -0.255 3.865 4.120 0.000 0.000 0.245 117 V C 2.393 178.411 176.094 -0.127 0.000 1.045 117 V CA 2.273 64.530 62.300 -0.071 0.000 1.024 117 V CB -0.931 30.841 31.823 -0.086 0.000 0.651 117 V HN 0.640 nan 8.190 nan 0.000 0.449 118 E N 0.062 120.217 120.200 -0.075 0.000 2.077 118 E HA -0.249 4.101 4.350 0.000 0.000 0.193 118 E C 2.284 178.858 176.600 -0.044 0.000 0.989 118 E CA 1.271 57.624 56.400 -0.077 0.000 0.800 118 E CB -0.177 29.529 29.700 0.011 0.000 0.746 118 E HN 0.479 nan 8.360 nan 0.000 0.452 119 K N 0.462 120.858 120.400 -0.007 0.000 2.211 119 K HA -0.088 4.232 4.320 0.000 0.000 0.203 119 K C 1.963 178.694 176.600 0.218 0.000 1.050 119 K CA 0.972 57.260 56.287 0.002 0.000 0.945 119 K CB 0.023 32.370 32.500 -0.255 0.000 0.732 119 K HN 0.083 nan 8.250 nan 0.000 0.451 120 A N 0.775 123.742 122.820 0.245 0.000 1.930 120 A HA 0.002 4.322 4.320 0.000 0.000 0.215 120 A C 1.914 179.507 177.584 0.014 0.000 1.176 120 A CA 0.657 52.799 52.037 0.176 0.000 0.632 120 A CB -0.291 18.758 19.000 0.082 0.000 0.819 120 A HN 0.262 nan 8.150 nan 0.000 0.445 121 L N -0.927 120.192 121.223 -0.173 0.000 2.376 121 L HA -0.056 4.284 4.340 0.000 0.000 0.219 121 L C 2.341 179.100 176.870 -0.184 0.000 1.133 121 L CA 1.271 55.823 54.840 -0.480 0.000 0.816 121 L CB -0.110 41.422 42.059 -0.878 0.000 0.933 121 L HN 0.281 nan 8.230 nan 0.000 0.449 122 K N 0.044 120.429 120.400 -0.025 0.000 2.242 122 K HA -0.051 4.269 4.320 0.000 0.000 0.200 122 K C 1.903 178.541 176.600 0.063 0.000 1.050 122 K CA 0.943 57.269 56.287 0.065 0.000 0.981 122 K CB -0.024 32.502 32.500 0.044 0.000 0.795 122 K HN 0.165 nan 8.250 nan 0.000 0.477 123 V N -1.348 118.559 119.914 -0.012 0.000 2.407 123 V HA -0.148 3.972 4.120 0.000 0.000 0.248 123 V C 1.585 177.557 176.094 -0.204 0.000 1.055 123 V CA 1.520 63.727 62.300 -0.155 0.000 1.049 123 V CB -0.945 30.710 31.823 -0.278 0.000 0.662 123 V HN 0.366 nan 8.190 nan 0.000 0.455 124 W N 0.604 121.977 121.300 0.122 0.000 2.494 124 W HA 0.182 4.842 4.660 0.000 0.000 0.286 124 W C 2.609 179.230 176.519 0.170 0.000 1.218 124 W CA 0.669 58.100 57.345 0.144 0.000 1.313 124 W CB -0.061 29.493 29.460 0.156 0.000 1.105 124 W HN 0.256 nan 8.180 nan 0.000 0.561 125 E N 1.267 121.729 120.200 0.437 0.000 2.153 125 E HA -0.230 4.121 4.350 0.000 0.000 0.194 125 E C 1.567 178.275 176.600 0.179 0.000 0.988 125 E CA 1.404 57.999 56.400 0.324 0.000 0.811 125 E CB 0.010 29.932 29.700 0.371 0.000 0.746 125 E HN 0.372 nan 8.360 nan 0.000 0.466 126 E N -0.253 120.034 120.200 0.145 0.000 2.107 126 E HA -0.123 4.227 4.350 0.000 0.000 0.191 126 E C 1.850 178.503 176.600 0.088 0.000 0.982 126 E CA 1.315 57.768 56.400 0.088 0.000 0.809 126 E CB 0.323 30.051 29.700 0.047 0.000 0.756 126 E HN 0.307 nan 8.360 nan 0.000 0.459 127 V N -1.287 118.700 119.914 0.122 0.000 3.514 127 V HA 0.195 4.315 4.120 0.000 0.000 0.301 127 V C 0.351 176.542 176.094 0.161 0.000 1.346 127 V CA 0.287 62.665 62.300 0.130 0.000 1.156 127 V CB -0.549 31.356 31.823 0.137 0.000 1.029 127 V HN 0.140 nan 8.190 nan 0.000 0.428 128 T N -4.555 110.092 114.554 0.154 0.000 2.792 128 T HA 0.532 4.882 4.350 0.000 0.000 0.303 128 T C -2.956 171.788 174.700 0.073 0.000 1.310 128 T CA -1.062 61.120 62.100 0.136 0.000 1.007 128 T CB 1.492 70.459 68.868 0.166 0.000 1.335 128 T HN -0.054 nan 8.240 nan 0.000 0.504 129 P HA 0.219 nan 4.420 nan 0.000 0.242 129 P C -0.059 177.198 177.300 -0.072 0.000 1.197 129 P CA -0.089 63.017 63.100 0.012 0.000 0.765 129 P CB -0.119 31.604 31.700 0.038 0.000 0.936 130 L N 0.094 121.227 121.223 -0.150 0.000 2.490 130 L HA 0.112 4.452 4.340 0.000 0.000 0.274 130 L C 0.707 177.331 176.870 -0.410 0.000 1.201 130 L CA 1.317 55.922 54.840 -0.391 0.000 0.869 130 L CB -0.487 41.282 42.059 -0.483 0.000 1.123 130 L HN -0.121 nan 8.230 nan 0.000 0.484 131 T N 4.164 118.377 114.554 -0.569 0.000 2.881 131 T HA 0.620 4.970 4.350 0.000 0.000 0.290 131 T C -0.704 173.618 174.700 -0.630 0.000 1.000 131 T CA -0.313 61.593 62.100 -0.323 0.000 0.978 131 T CB 0.829 69.752 68.868 0.092 0.000 0.997 131 T HN 0.075 nan 8.240 nan 0.000 0.443 132 F N 1.148 121.080 119.950 -0.030 0.000 2.522 132 F HA 0.736 5.263 4.527 0.000 0.000 0.324 132 F C 0.700 176.580 175.800 0.133 0.000 1.077 132 F CA -0.882 57.082 58.000 -0.059 0.000 0.944 132 F CB 2.050 41.049 39.000 -0.002 0.000 1.175 132 F HN 0.439 nan 8.300 nan 0.000 0.468 133 S N 1.584 117.436 115.700 0.253 0.000 2.521 133 S HA 0.597 5.067 4.470 0.000 0.000 0.295 133 S C -0.938 173.566 174.600 -0.159 0.000 1.098 133 S CA -0.769 57.540 58.200 0.182 0.000 0.999 133 S CB 1.082 64.430 63.200 0.246 0.000 1.034 133 S HN 0.672 nan 8.310 nan 0.000 0.483 134 R N 3.424 123.735 120.500 -0.316 0.000 2.267 134 R HA 0.529 4.869 4.340 0.000 0.000 0.319 134 R C -1.499 174.518 176.300 -0.472 0.000 1.067 134 R CA -0.162 55.452 56.100 -0.810 0.000 0.936 134 R CB 0.074 30.012 30.300 -0.603 0.000 1.006 134 R HN 0.487 nan 8.270 nan 0.000 0.452 135 L N 5.898 126.794 121.223 -0.544 0.000 2.296 135 L HA 0.314 4.654 4.340 0.000 0.000 0.286 135 L C -0.430 176.248 176.870 -0.319 0.000 1.023 135 L CA -0.096 54.592 54.840 -0.254 0.000 0.812 135 L CB 1.416 43.384 42.059 -0.151 0.000 1.223 135 L HN 0.747 nan 8.230 nan 0.000 0.421 136 Y N 0.783 121.041 120.300 -0.071 0.000 2.457 136 Y HA 0.306 4.856 4.550 0.000 0.000 0.263 136 Y C 0.428 176.322 175.900 -0.010 0.000 1.164 136 Y CA -0.086 57.995 58.100 -0.032 0.000 1.274 136 Y CB 0.552 39.005 38.460 -0.011 0.000 1.097 136 Y HN 0.461 nan 8.280 nan 0.000 0.523 137 E N -1.693 118.563 120.200 0.093 0.000 2.447 137 E HA 0.452 4.802 4.350 0.000 0.000 0.279 137 E C 0.429 177.049 176.600 0.033 0.000 1.053 137 E CA -0.022 56.417 56.400 0.064 0.000 0.840 137 E CB 0.999 30.743 29.700 0.073 0.000 1.409 137 E HN 0.142 nan 8.360 nan 0.000 0.461 138 G N 1.326 110.145 108.800 0.031 0.000 2.578 138 G HA2 -0.300 3.660 3.960 0.000 0.000 0.284 138 G HA3 -0.300 3.660 3.960 0.000 0.000 0.284 138 G C -0.190 174.720 174.900 0.016 0.000 1.283 138 G CA 0.819 45.932 45.100 0.022 0.000 0.944 138 G HN 0.541 nan 8.290 nan 0.000 0.558 139 E N 0.462 120.671 120.200 0.015 0.000 2.174 139 E HA 0.667 5.018 4.350 0.000 0.000 0.282 139 E C 0.311 176.918 176.600 0.011 0.000 0.992 139 E CA 0.352 56.762 56.400 0.017 0.000 0.803 139 E CB 0.877 30.590 29.700 0.021 0.000 1.090 139 E HN 1.246 nan 8.360 nan 0.000 0.396 140 A N 3.829 126.656 122.820 0.011 0.000 2.350 140 A HA 0.374 4.695 4.320 0.000 0.000 0.318 140 A C 0.348 177.948 177.584 0.028 0.000 1.132 140 A CA -0.563 51.474 52.037 0.000 0.000 0.811 140 A CB 0.949 19.935 19.000 -0.023 0.000 1.313 140 A HN 0.787 nan 8.150 nan 0.000 0.454 141 D N -0.043 120.354 120.400 -0.006 0.000 2.144 141 D HA -0.048 4.592 4.640 0.000 0.000 0.199 141 D C 0.147 176.517 176.300 0.117 0.000 0.984 141 D CA 1.744 55.750 54.000 0.010 0.000 0.834 141 D CB 0.091 40.706 40.800 -0.309 0.000 0.955 141 D HN 0.471 nan 8.370 nan 0.000 0.465 142 I N 1.793 122.415 120.570 0.086 0.000 2.464 142 I HA 0.115 4.286 4.170 0.000 0.000 0.277 142 I C -0.272 175.913 176.117 0.114 0.000 1.040 142 I CA -0.383 60.992 61.300 0.125 0.000 1.153 142 I CB 1.374 39.438 38.000 0.107 0.000 1.274 142 I HN -0.314 nan 8.210 nan 0.000 0.469 143 M N 7.163 126.829 119.600 0.111 0.000 2.319 143 M HA 0.394 4.874 4.480 0.000 0.000 0.343 143 M C -0.183 176.203 176.300 0.143 0.000 1.364 143 M CA -0.070 55.298 55.300 0.114 0.000 1.292 143 M CB -0.016 32.659 32.600 0.125 0.000 1.432 143 M HN 0.388 nan 8.290 nan 0.000 0.448 144 I N 2.901 123.534 120.570 0.105 0.000 2.395 144 I HA 0.354 4.524 4.170 0.000 0.000 0.289 144 I C 0.534 176.679 176.117 0.047 0.000 1.023 144 I CA -0.078 61.276 61.300 0.090 0.000 1.350 144 I CB 0.955 39.003 38.000 0.080 0.000 1.409 144 I HN 0.716 nan 8.210 nan 0.000 0.507 145 S N 4.824 120.529 115.700 0.008 0.000 2.587 145 S HA 0.653 5.123 4.470 0.000 0.000 0.269 145 S C -1.142 173.324 174.600 -0.224 0.000 1.154 145 S CA -0.957 57.210 58.200 -0.055 0.000 0.824 145 S CB 1.346 64.523 63.200 -0.039 0.000 1.118 145 S HN 0.277 nan 8.310 nan 0.000 0.462 146 F N 0.782 120.746 119.950 0.025 0.000 2.480 146 F HA 0.915 5.442 4.527 0.000 0.000 0.329 146 F C 0.655 176.461 175.800 0.010 0.000 1.091 146 F CA 0.038 58.064 58.000 0.043 0.000 0.972 146 F CB 2.075 41.081 39.000 0.011 0.000 1.150 146 F HN 1.129 nan 8.300 nan 0.000 0.467 147 A N 1.415 124.340 122.820 0.175 0.000 2.599 147 A HA 0.870 5.190 4.320 0.000 0.000 0.290 147 A C -1.957 175.756 177.584 0.215 0.000 1.101 147 A CA -0.755 51.338 52.037 0.093 0.000 0.674 147 A CB 1.420 20.274 19.000 -0.243 0.000 1.277 147 A HN 0.471 nan 8.150 nan 0.000 0.419 148 V N 1.204 121.260 119.914 0.238 0.000 2.680 148 V HA 0.679 4.800 4.120 0.000 0.000 0.309 148 V C 0.808 177.116 176.094 0.356 0.000 1.052 148 V CA -0.530 61.939 62.300 0.282 0.000 0.908 148 V CB 1.519 33.450 31.823 0.180 0.000 1.001 148 V HN 1.178 nan 8.190 nan 0.000 0.431 149 R N 1.886 122.620 120.500 0.389 0.000 3.630 149 R HA -0.256 4.085 4.340 0.000 0.000 0.547 149 R C 0.316 176.831 176.300 0.358 0.000 0.241 149 R CA 1.933 58.231 56.100 0.329 0.000 1.698 149 R CB -0.884 29.537 30.300 0.203 0.000 0.916 149 R HN 0.911 nan 8.270 nan 0.000 0.601 150 E N 2.195 122.516 120.200 0.201 0.000 2.452 150 E HA 0.018 4.368 4.350 0.000 0.000 0.261 150 E C 0.173 176.868 176.600 0.158 0.000 0.987 150 E CA 1.044 57.504 56.400 0.099 0.000 0.926 150 E CB 0.087 29.822 29.700 0.059 0.000 0.934 150 E HN 0.698 nan 8.360 nan 0.000 0.452 151 H N 1.475 120.577 119.070 0.053 0.000 3.377 151 H HA 0.256 4.813 4.556 0.000 0.000 0.243 151 H C 0.684 176.023 175.328 0.019 0.000 1.264 151 H CA 0.073 56.144 56.048 0.038 0.000 1.021 151 H CB -0.020 29.764 29.762 0.037 0.000 2.781 151 H HN 0.771 nan 8.280 nan 0.000 0.643 152 G N 1.811 110.555 108.800 -0.094 0.000 2.953 152 G HA2 -0.286 3.675 3.960 0.000 0.000 0.201 152 G HA3 -0.286 3.675 3.960 0.000 0.000 0.201 152 G C 0.221 175.075 174.900 -0.077 0.000 1.501 152 G CA 0.166 45.237 45.100 -0.047 0.000 1.094 152 G HN 0.617 nan 8.290 nan 0.000 0.555 153 D N 0.721 121.040 120.400 -0.136 0.000 2.325 153 D HA 0.365 5.005 4.640 0.000 0.000 0.262 153 D C 0.555 176.883 176.300 0.046 0.000 1.263 153 D CA -0.176 53.725 54.000 -0.164 0.000 1.020 153 D CB 0.158 40.959 40.800 0.001 0.000 1.117 153 D HN 0.114 nan 8.370 nan 0.000 0.545 154 F N -1.687 118.301 119.950 0.063 0.000 2.645 154 F HA 0.195 4.722 4.527 0.000 0.000 0.300 154 F C -0.372 175.155 175.800 -0.454 0.000 1.115 154 F CA -0.754 57.151 58.000 -0.159 0.000 1.355 154 F CB -0.910 37.968 39.000 -0.203 0.000 1.026 154 F HN 0.115 nan 8.300 nan 0.000 0.536 155 Y N 1.780 122.089 120.300 0.015 0.000 2.594 155 Y HA 0.370 4.920 4.550 0.000 0.000 0.338 155 Y C -2.307 173.544 175.900 -0.081 0.000 1.019 155 Y CA -3.685 54.391 58.100 -0.040 0.000 1.306 155 Y CB 0.620 38.956 38.460 -0.206 0.000 1.094 155 Y HN -0.126 nan 8.280 nan 0.000 0.534 156 P HA 0.154 nan 4.420 nan 0.000 0.274 156 P C -0.635 176.760 177.300 0.159 0.000 1.246 156 P CA -0.056 63.060 63.100 0.027 0.000 0.795 156 P CB 1.225 32.960 31.700 0.058 0.000 1.006 157 F N 0.711 120.856 119.950 0.325 0.000 2.403 157 F HA 0.171 4.698 4.527 0.000 0.000 0.326 157 F C 1.341 177.236 175.800 0.158 0.000 1.081 157 F CA -0.416 57.723 58.000 0.232 0.000 1.041 157 F CB 0.436 39.546 39.000 0.184 0.000 1.234 157 F HN 0.266 nan 8.300 nan 0.000 0.503 158 D N -0.561 120.048 120.400 0.349 0.000 2.427 158 D HA 0.376 5.016 4.640 0.000 0.000 0.224 158 D C 0.948 177.328 176.300 0.134 0.000 1.157 158 D CA 0.232 54.351 54.000 0.199 0.000 0.828 158 D CB -0.162 40.733 40.800 0.159 0.000 0.974 158 D HN 0.745 nan 8.370 nan 0.000 0.498 159 G N 0.834 109.716 108.800 0.137 0.000 2.593 159 G HA2 -0.217 3.743 3.960 0.000 0.000 0.237 159 G HA3 -0.217 3.743 3.960 0.000 0.000 0.237 159 G C -2.547 172.365 174.900 0.020 0.000 1.312 159 G CA -0.770 44.375 45.100 0.075 0.000 0.896 159 G HN 0.286 nan 8.290 nan 0.000 0.574 160 P HA 0.465 nan 4.420 nan 0.000 0.268 160 P C 0.693 177.974 177.300 -0.031 0.000 1.204 160 P CA 1.991 65.069 63.100 -0.038 0.000 0.768 160 P CB 0.687 32.368 31.700 -0.032 0.000 0.842 161 G N 2.241 111.004 108.800 -0.061 0.000 2.787 161 G HA2 -0.221 3.739 3.960 0.000 0.000 0.685 161 G HA3 -0.221 3.739 3.960 0.000 0.000 0.685 161 G C -0.040 174.851 174.900 -0.015 0.000 1.437 161 G CA 0.106 45.182 45.100 -0.041 0.000 0.872 161 G HN 0.739 nan 8.290 nan 0.000 0.566 162 N N -2.648 116.053 118.700 0.001 0.000 1.382 162 N HA -0.254 4.486 4.740 0.000 0.000 0.172 162 N C 0.463 175.994 175.510 0.034 0.000 0.860 162 N CA 1.515 54.582 53.050 0.028 0.000 1.083 162 N CB -1.001 37.515 38.487 0.048 0.000 1.396 162 N HN 1.567 nan 8.380 nan 0.000 0.475 163 V N 2.931 122.890 119.914 0.075 0.000 2.441 163 V HA -0.038 4.082 4.120 0.000 0.000 0.279 163 V C 1.420 177.528 176.094 0.023 0.000 0.990 163 V CA 0.714 63.080 62.300 0.110 0.000 1.116 163 V CB -0.434 31.525 31.823 0.227 0.000 0.977 163 V HN 0.341 nan 8.190 nan 0.000 0.470 164 L N 3.919 125.142 121.223 -0.001 0.000 2.095 164 L HA 0.326 4.666 4.340 0.000 0.000 0.204 164 L C 1.135 177.975 176.870 -0.050 0.000 1.080 164 L CA 1.418 56.232 54.840 -0.043 0.000 0.759 164 L CB -0.289 41.752 42.059 -0.029 0.000 0.914 164 L HN 0.788 nan 8.230 nan 0.000 0.439 165 A N -1.474 121.336 122.820 -0.015 0.000 2.588 165 A HA 0.647 4.968 4.320 0.000 0.000 0.309 165 A C -1.504 176.059 177.584 -0.035 0.000 1.173 165 A CA -0.429 51.528 52.037 -0.133 0.000 0.631 165 A CB 1.067 19.922 19.000 -0.241 0.000 1.364 165 A HN 0.406 nan 8.150 nan 0.000 0.526 166 H N -2.432 116.616 119.070 -0.037 0.000 3.020 166 H HA 0.682 5.238 4.556 0.000 0.000 0.303 166 H C -0.934 174.137 175.328 -0.429 0.000 1.332 166 H CA -0.494 55.434 56.048 -0.200 0.000 1.282 166 H CB 0.749 30.381 29.762 -0.217 0.000 1.928 166 H HN 1.798 nan 8.280 nan 0.000 0.519 167 A N 1.666 124.289 122.820 -0.328 0.000 2.469 167 A HA 0.647 4.967 4.320 0.000 0.000 0.299 167 A C -1.929 175.277 177.584 -0.629 0.000 1.098 167 A CA -0.809 50.978 52.037 -0.418 0.000 0.737 167 A CB 1.606 20.505 19.000 -0.168 0.000 1.312 167 A HN 0.488 nan 8.150 nan 0.000 0.414 168 Y N 0.546 120.674 120.300 -0.287 0.000 2.387 168 Y HA 0.566 5.116 4.550 0.000 0.000 0.330 168 Y C 1.051 176.815 175.900 -0.226 0.000 1.133 168 Y CA 0.173 58.092 58.100 -0.302 0.000 1.152 168 Y CB 1.425 39.700 38.460 -0.308 0.000 1.215 168 Y HN 0.901 nan 8.280 nan 0.000 0.466 169 A N 3.456 126.213 122.820 -0.104 0.000 2.429 169 A HA 0.315 4.635 4.320 0.000 0.000 0.242 169 A C -2.484 174.928 177.584 -0.287 0.000 1.088 169 A CA -1.331 50.602 52.037 -0.174 0.000 0.784 169 A CB -0.577 18.300 19.000 -0.206 0.000 1.038 169 A HN 0.519 nan 8.150 nan 0.000 0.501 170 P HA 0.359 nan 4.420 nan 0.000 0.265 170 P C 0.508 177.302 177.300 -0.844 0.000 1.187 170 P CA 1.549 63.964 63.100 -1.142 0.000 0.766 170 P CB 0.572 31.456 31.700 -1.360 0.000 0.820 171 G N 2.499 110.727 108.800 -0.954 0.000 2.345 171 G HA2 0.285 4.245 3.960 0.000 0.000 0.285 171 G HA3 0.285 4.245 3.960 0.000 0.000 0.285 171 G C -3.291 171.492 174.900 -0.194 0.000 1.297 171 G CA -0.718 44.122 45.100 -0.434 0.000 0.875 171 G HN 0.364 nan 8.290 nan 0.000 0.506 172 P HA 0.528 nan 4.420 nan 0.000 0.284 172 P C 1.258 178.528 177.300 -0.050 0.000 1.292 172 P CA 1.096 64.185 63.100 -0.019 0.000 0.800 172 P CB 1.001 32.685 31.700 -0.027 0.000 1.188 173 G N 0.935 109.719 108.800 -0.027 0.000 2.698 173 G HA2 -0.397 3.563 3.960 0.000 0.000 0.337 173 G HA3 -0.397 3.563 3.960 0.000 0.000 0.337 173 G C 1.014 175.855 174.900 -0.098 0.000 1.286 173 G CA 0.837 45.901 45.100 -0.060 0.000 1.000 173 G HN 0.542 nan 8.290 nan 0.000 0.547 174 I N 2.928 123.376 120.570 -0.205 0.000 2.423 174 I HA -0.029 4.141 4.170 0.000 0.000 0.254 174 I C 1.398 177.278 176.117 -0.395 0.000 1.151 174 I CA 0.812 61.904 61.300 -0.347 0.000 1.421 174 I CB -0.616 37.043 38.000 -0.569 0.000 1.079 174 I HN 0.457 nan 8.210 nan 0.000 0.431 175 N N 0.998 119.522 118.700 -0.294 0.000 2.454 175 N HA 0.177 4.918 4.740 0.000 0.000 0.254 175 N C 1.109 176.607 175.510 -0.019 0.000 1.228 175 N CA 1.011 53.951 53.050 -0.182 0.000 0.900 175 N CB 0.378 38.739 38.487 -0.211 0.000 1.089 175 N HN 0.487 nan 8.380 nan 0.000 0.449 176 G N 1.426 110.261 108.800 0.059 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 -0.211 174.797 174.900 0.180 0.000 0.988 176 G CA -0.095 45.147 45.100 0.236 0.000 0.625 176 G HN 0.585 nan 8.290 nan 0.000 0.527 177 D N 1.034 121.499 120.400 0.107 0.000 2.372 177 D HA 0.607 5.247 4.640 0.000 0.000 0.243 177 D C 0.483 176.714 176.300 -0.117 0.000 1.121 177 D CA 1.104 55.119 54.000 0.025 0.000 0.898 177 D CB 1.343 42.139 40.800 -0.007 0.000 1.202 177 D HN 0.881 nan 8.370 nan 0.000 0.428 178 A N 2.304 125.031 122.820 -0.155 0.000 2.332 178 A HA 0.487 4.807 4.320 0.000 0.000 0.300 178 A C -1.081 176.349 177.584 -0.258 0.000 1.153 178 A CA -0.629 51.231 52.037 -0.295 0.000 0.764 178 A CB 0.502 19.349 19.000 -0.255 0.000 1.174 178 A HN 0.679 nan 8.150 nan 0.000 0.467 179 H N 1.008 119.868 119.070 -0.349 0.000 2.489 179 H HA 0.552 5.108 4.556 0.000 0.000 0.343 179 H C -1.519 173.499 175.328 -0.516 0.000 1.086 179 H CA -0.550 55.329 56.048 -0.281 0.000 1.198 179 H CB 1.872 31.674 29.762 0.067 0.000 1.490 179 H HN 0.586 nan 8.280 nan 0.000 0.504 180 F N 1.108 120.917 119.950 -0.235 0.000 2.444 180 F HA 0.097 4.625 4.527 0.000 0.000 0.342 180 F C 0.419 176.016 175.800 -0.338 0.000 1.121 180 F CA -0.962 56.791 58.000 -0.413 0.000 0.997 180 F CB 1.175 39.595 39.000 -0.967 0.000 1.130 180 F HN 0.519 nan 8.300 nan 0.000 0.454 181 D N 2.401 122.476 120.400 -0.542 0.000 2.358 181 D HA -0.039 4.602 4.640 0.000 0.000 0.258 181 D C 0.324 176.699 176.300 0.125 0.000 1.223 181 D CA 0.344 53.874 54.000 -0.783 0.000 0.886 181 D CB 0.541 40.679 40.800 -1.104 0.000 1.120 181 D HN 0.433 nan 8.370 nan 0.000 0.482 182 D N 2.629 123.148 120.400 0.199 0.000 2.352 182 D HA -0.021 4.619 4.640 0.000 0.000 0.236 182 D C 0.267 176.644 176.300 0.129 0.000 1.148 182 D CA 0.037 54.228 54.000 0.319 0.000 0.844 182 D CB 0.266 41.246 40.800 0.299 0.000 0.933 182 D HN 0.367 nan 8.370 nan 0.000 0.507 183 D N -0.275 120.142 120.400 0.029 0.000 2.360 183 D HA 0.011 4.651 4.640 0.000 0.000 0.210 183 D C 0.384 176.620 176.300 -0.107 0.000 1.047 183 D CA 0.244 54.233 54.000 -0.017 0.000 0.854 183 D CB 0.788 41.587 40.800 -0.002 0.000 0.936 183 D HN 0.277 nan 8.370 nan 0.000 0.514 184 E N 0.315 120.387 120.200 -0.214 0.000 2.267 184 E HA 0.226 4.576 4.350 0.000 0.000 0.258 184 E C -0.124 176.170 176.600 -0.510 0.000 1.074 184 E CA -0.454 55.680 56.400 -0.443 0.000 0.915 184 E CB 1.108 30.323 29.700 -0.808 0.000 1.186 184 E HN -0.024 nan 8.360 nan 0.000 0.439 185 Q N 0.978 120.461 119.800 -0.528 0.000 2.400 185 Q HA 0.175 4.515 4.340 0.000 0.000 0.255 185 Q C -1.307 174.419 176.000 -0.456 0.000 1.008 185 Q CA -0.505 55.081 55.803 -0.361 0.000 0.841 185 Q CB 0.504 29.126 28.738 -0.193 0.000 1.220 185 Q HN 0.363 nan 8.270 nan 0.000 0.474 186 W N 3.176 124.444 121.300 -0.052 0.000 2.304 186 W HA 0.199 4.859 4.660 0.000 0.000 0.313 186 W C 0.592 177.082 176.519 -0.050 0.000 1.323 186 W CA -0.174 57.137 57.345 -0.058 0.000 1.223 186 W CB 0.936 30.360 29.460 -0.060 0.000 1.237 186 W HN 0.435 nan 8.180 nan 0.000 0.535 187 T N -0.488 114.159 114.554 0.155 0.000 2.907 187 T HA 0.361 4.711 4.350 0.000 0.000 0.292 187 T C 0.419 175.184 174.700 0.109 0.000 1.043 187 T CA -1.110 61.045 62.100 0.092 0.000 1.003 187 T CB 2.282 71.172 68.868 0.038 0.000 1.084 187 T HN 0.499 nan 8.240 nan 0.000 0.483 188 K N 0.130 120.574 120.400 0.072 0.000 2.243 188 K HA 0.043 4.363 4.320 0.000 0.000 0.201 188 K C 0.396 177.031 176.600 0.060 0.000 1.051 188 K CA 0.981 57.306 56.287 0.063 0.000 0.970 188 K CB 0.043 32.563 32.500 0.033 0.000 0.755 188 K HN 0.826 nan 8.250 nan 0.000 0.465 189 D N -1.832 118.598 120.400 0.051 0.000 2.390 189 D HA 0.024 4.664 4.640 0.000 0.000 0.279 189 D C 0.454 176.789 176.300 0.060 0.000 1.193 189 D CA -0.022 54.006 54.000 0.046 0.000 1.112 189 D CB -0.146 40.672 40.800 0.029 0.000 1.182 189 D HN -0.272 nan 8.370 nan 0.000 0.569 190 T N -1.668 112.914 114.554 0.047 0.000 3.145 190 T HA 0.175 4.525 4.350 0.000 0.000 0.281 190 T C 1.083 175.805 174.700 0.036 0.000 1.003 190 T CA -0.203 61.929 62.100 0.054 0.000 0.901 190 T CB -0.022 68.872 68.868 0.044 0.000 1.112 190 T HN 0.282 nan 8.240 nan 0.000 0.535 191 T N 0.888 115.456 114.554 0.022 0.000 2.833 191 T HA 0.114 4.464 4.350 0.000 0.000 0.269 191 T C 1.457 176.151 174.700 -0.011 0.000 1.054 191 T CA 1.266 63.368 62.100 0.004 0.000 1.135 191 T CB 0.070 68.937 68.868 -0.001 0.000 0.869 191 T HN 0.568 nan 8.240 nan 0.000 0.466 192 G N 0.338 109.127 108.800 -0.018 0.000 3.310 192 G HA2 0.443 4.403 3.960 0.000 0.000 0.174 192 G HA3 0.443 4.403 3.960 0.000 0.000 0.174 192 G C -1.036 173.822 174.900 -0.071 0.000 1.097 192 G CA -0.487 44.569 45.100 -0.074 0.000 0.795 192 G HN 0.154 nan 8.290 nan 0.000 0.670 193 T N 1.888 116.299 114.554 -0.239 0.000 2.733 193 T HA 0.295 4.645 4.350 0.000 0.000 0.294 193 T C 0.164 174.822 174.700 -0.070 0.000 0.956 193 T CA -0.391 61.510 62.100 -0.332 0.000 0.987 193 T CB 0.631 68.968 68.868 -0.886 0.000 0.920 193 T HN 0.419 nan 8.240 nan 0.000 0.470 194 N N 4.358 123.110 118.700 0.088 0.000 2.429 194 N HA 0.034 4.774 4.740 0.000 0.000 0.271 194 N C 1.210 176.873 175.510 0.254 0.000 1.272 194 N CA -0.268 52.895 53.050 0.187 0.000 0.921 194 N CB 0.463 39.071 38.487 0.201 0.000 1.128 194 N HN 0.615 nan 8.380 nan 0.000 0.481 195 L N 4.652 126.070 121.223 0.326 0.000 2.012 195 L HA -0.214 4.126 4.340 0.000 0.000 0.210 195 L C 2.018 178.886 176.870 -0.004 0.000 1.073 195 L CA 1.537 56.452 54.840 0.125 0.000 0.748 195 L CB -0.368 41.679 42.059 -0.020 0.000 0.891 195 L HN 0.625 nan 8.230 nan 0.000 0.431 196 F N 0.196 120.114 119.950 -0.053 0.000 2.102 196 F HA -0.256 4.271 4.527 0.000 0.000 0.298 196 F C 1.970 177.716 175.800 -0.090 0.000 1.105 196 F CA 1.464 59.414 58.000 -0.083 0.000 1.239 196 F CB -0.341 38.610 39.000 -0.081 0.000 0.991 196 F HN -0.028 nan 8.300 nan 0.000 0.474 197 L N -0.210 120.720 121.223 -0.488 0.000 2.376 197 L HA -0.038 4.302 4.340 0.000 0.000 0.219 197 L C 2.191 178.905 176.870 -0.261 0.000 1.133 197 L CA 0.803 55.259 54.840 -0.641 0.000 0.816 197 L CB -0.999 40.861 42.059 -0.333 0.000 0.933 197 L HN 0.125 nan 8.230 nan 0.000 0.449 198 V N -1.240 118.627 119.914 -0.079 0.000 2.685 198 V HA 0.011 4.131 4.120 0.000 0.000 0.244 198 V C 2.536 178.743 176.094 0.189 0.000 1.054 198 V CA 1.022 63.375 62.300 0.088 0.000 1.076 198 V CB -0.474 31.476 31.823 0.212 0.000 0.725 198 V HN 0.388 nan 8.190 nan 0.000 0.467 199 A N 0.521 123.409 122.820 0.114 0.000 1.902 199 A HA -0.138 4.182 4.320 0.000 0.000 0.217 199 A C 2.414 180.056 177.584 0.096 0.000 1.181 199 A CA 2.148 54.305 52.037 0.200 0.000 0.623 199 A CB -0.793 18.211 19.000 0.007 0.000 0.818 199 A HN 0.544 nan 8.150 nan 0.000 0.443 200 A N -1.041 121.738 122.820 -0.069 0.000 1.902 200 A HA -0.201 4.119 4.320 0.000 0.000 0.217 200 A C 2.032 179.763 177.584 0.245 0.000 1.181 200 A CA 2.212 54.252 52.037 0.006 0.000 0.623 200 A CB -0.884 17.892 19.000 -0.373 0.000 0.818 200 A HN 0.761 nan 8.150 nan 0.000 0.443 201 H N -0.074 119.026 119.070 0.050 0.000 2.321 201 H HA -0.088 4.468 4.556 0.000 0.000 0.300 201 H C 1.962 177.307 175.328 0.029 0.000 1.087 201 H CA 1.940 58.038 56.048 0.084 0.000 1.319 201 H CB 0.064 29.874 29.762 0.080 0.000 1.379 201 H HN 0.389 nan 8.280 nan 0.000 0.501 202 E N 0.286 120.532 120.200 0.077 0.000 2.077 202 E HA -0.125 4.225 4.350 0.000 0.000 0.193 202 E C 2.418 178.986 176.600 -0.052 0.000 0.989 202 E CA 0.643 57.040 56.400 -0.006 0.000 0.800 202 E CB -0.174 29.460 29.700 -0.110 0.000 0.746 202 E HN 0.514 nan 8.360 nan 0.000 0.452 203 I N 0.865 121.430 120.570 -0.008 0.000 2.361 203 I HA -0.136 4.034 4.170 0.000 0.000 0.251 203 I C 2.356 178.319 176.117 -0.256 0.000 1.133 203 I CA 1.261 62.525 61.300 -0.060 0.000 1.413 203 I CB -1.658 36.360 38.000 0.030 0.000 1.073 203 I HN 0.077 nan 8.210 nan 0.000 0.424 204 G N 0.124 108.744 108.800 -0.299 0.000 2.442 204 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 204 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 204 G C 1.563 176.180 174.900 -0.472 0.000 1.141 204 G CA 0.684 45.403 45.100 -0.635 0.000 0.763 204 G HN 0.392 nan 8.290 nan 0.000 0.554 205 H N 0.587 119.514 119.070 -0.239 0.000 2.372 205 H HA 0.071 4.627 4.556 0.000 0.000 0.301 205 H C 2.975 178.223 175.328 -0.134 0.000 1.065 205 H CA 1.230 57.163 56.048 -0.191 0.000 1.364 205 H CB -0.366 29.267 29.762 -0.216 0.000 1.406 205 H HN 0.283 nan 8.280 nan 0.000 0.521 206 S N 0.742 116.465 115.700 0.039 0.000 2.440 206 S HA -0.062 4.408 4.470 0.000 0.000 0.238 206 S C 2.221 176.980 174.600 0.265 0.000 1.010 206 S CA 0.668 58.941 58.200 0.122 0.000 0.972 206 S CB -0.114 63.166 63.200 0.134 0.000 0.774 206 S HN 0.279 nan 8.310 nan 0.000 0.501 207 L N -0.243 121.057 121.223 0.130 0.000 2.477 207 L HA 0.269 4.609 4.340 0.000 0.000 0.220 207 L C 1.693 178.658 176.870 0.158 0.000 1.106 207 L CA 0.552 55.538 54.840 0.244 0.000 0.851 207 L CB -0.068 41.968 42.059 -0.038 0.000 0.994 207 L HN 0.503 nan 8.230 nan 0.000 0.462 208 G N 0.085 108.883 108.800 -0.004 0.000 2.173 208 G HA2 -0.143 3.817 3.960 0.000 0.000 0.142 208 G HA3 -0.143 3.817 3.960 0.000 0.000 0.142 208 G C -0.111 174.768 174.900 -0.034 0.000 1.019 208 G CA -0.664 44.409 45.100 -0.045 0.000 0.699 208 G HN 0.074 nan 8.290 nan 0.000 0.495 209 L N 0.775 121.967 121.223 -0.051 0.000 2.307 209 L HA 0.756 5.096 4.340 0.000 0.000 0.282 209 L C 0.596 177.553 176.870 0.145 0.000 1.051 209 L CA -1.124 53.708 54.840 -0.012 0.000 0.804 209 L CB 1.059 43.041 42.059 -0.127 0.000 1.197 209 L HN 0.059 nan 8.230 nan 0.000 0.431 210 F N 1.273 121.215 119.950 -0.013 0.000 2.355 210 F HA 0.386 4.913 4.527 0.000 0.000 0.340 210 F C 0.605 176.446 175.800 0.070 0.000 1.067 210 F CA -1.118 56.885 58.000 0.005 0.000 1.116 210 F CB 0.600 39.585 39.000 -0.024 0.000 1.582 210 F HN 0.346 nan 8.300 nan 0.000 0.512 211 H N -0.030 118.791 119.070 -0.415 0.000 2.652 211 H HA 0.324 4.881 4.556 0.000 0.000 0.349 211 H C -0.131 175.157 175.328 -0.066 0.000 1.099 211 H CA -0.178 55.724 56.048 -0.243 0.000 1.417 211 H CB 1.052 30.557 29.762 -0.428 0.000 1.457 211 H HN 0.391 nan 8.280 nan 0.000 0.568 212 S N 1.340 117.161 115.700 0.202 0.000 2.713 212 S HA 0.469 4.939 4.470 0.000 0.000 0.283 212 S C 1.068 175.765 174.600 0.161 0.000 1.161 212 S CA -0.139 58.164 58.200 0.172 0.000 0.999 212 S CB 1.246 64.560 63.200 0.190 0.000 1.039 212 S HN 0.746 nan 8.310 nan 0.000 0.548 213 A N 2.129 125.027 122.820 0.130 0.000 2.044 213 A HA 0.293 4.613 4.320 0.000 0.000 0.213 213 A C 0.637 178.280 177.584 0.099 0.000 1.169 213 A CA 0.060 52.163 52.037 0.111 0.000 0.724 213 A CB -0.898 18.150 19.000 0.079 0.000 0.840 213 A HN 0.830 nan 8.150 nan 0.000 0.463 214 N N 1.237 119.989 118.700 0.086 0.000 2.411 214 N HA 0.130 4.870 4.740 0.000 0.000 0.265 214 N C 1.376 176.869 175.510 -0.029 0.000 1.266 214 N CA 0.714 53.785 53.050 0.036 0.000 0.889 214 N CB 0.915 39.432 38.487 0.051 0.000 1.069 214 N HN 0.442 nan 8.380 nan 0.000 0.476 215 T N -0.248 114.218 114.554 -0.146 0.000 2.788 215 T HA -0.223 4.127 4.350 0.000 0.000 0.268 215 T C 0.848 175.285 174.700 -0.437 0.000 1.044 215 T CA 1.114 62.958 62.100 -0.426 0.000 1.139 215 T CB -0.233 68.428 68.868 -0.346 0.000 0.867 215 T HN 0.591 nan 8.240 nan 0.000 0.454 216 E N 1.837 121.928 120.200 -0.183 0.000 2.336 216 E HA 0.649 4.999 4.350 0.000 0.000 0.214 216 E C 0.053 176.675 176.600 0.037 0.000 1.144 216 E CA -0.473 55.886 56.400 -0.069 0.000 1.294 216 E CB -0.409 29.263 29.700 -0.046 0.000 1.263 216 E HN 0.663 nan 8.360 nan 0.000 0.439 217 A N 0.821 123.687 122.820 0.076 0.000 2.294 217 A HA 0.442 4.762 4.320 0.000 0.000 0.330 217 A C 0.628 178.377 177.584 0.274 0.000 1.133 217 A CA -0.785 51.353 52.037 0.168 0.000 0.836 217 A CB 0.846 19.953 19.000 0.179 0.000 1.190 217 A HN 0.361 nan 8.150 nan 0.000 0.492 218 L N 0.625 122.032 121.223 0.307 0.000 2.109 218 L HA 0.019 4.359 4.340 0.000 0.000 0.207 218 L C 0.797 177.955 176.870 0.480 0.000 1.086 218 L CA 1.567 56.630 54.840 0.372 0.000 0.760 218 L CB -0.345 41.943 42.059 0.381 0.000 0.910 218 L HN 0.654 nan 8.230 nan 0.000 0.437 219 M N 0.110 119.982 119.600 0.453 0.000 2.729 219 M HA 0.056 4.536 4.480 0.000 0.000 0.229 219 M C -0.337 176.272 176.300 0.514 0.000 1.280 219 M CA -0.433 55.157 55.300 0.483 0.000 1.012 219 M CB -1.573 31.178 32.600 0.252 0.000 1.603 219 M HN 0.080 nan 8.290 nan 0.000 0.452 220 Y N 1.298 121.756 120.300 0.264 0.000 2.309 220 Y HA 0.272 4.822 4.550 0.000 0.000 0.327 220 Y C -1.631 174.214 175.900 -0.091 0.000 1.172 220 Y CA -1.683 56.468 58.100 0.084 0.000 1.280 220 Y CB 0.681 39.194 38.460 0.087 0.000 1.234 220 Y HN 0.076 nan 8.280 nan 0.000 0.512 221 P HA -0.190 nan 4.420 nan 0.000 0.214 221 P C -0.628 176.199 177.300 -0.788 0.000 1.163 221 P CA 1.504 63.942 63.100 -1.102 0.000 0.889 221 P CB 0.135 31.322 31.700 -0.855 0.000 0.790 222 L N -1.194 119.364 121.223 -1.109 0.000 2.305 222 L HA 0.202 4.542 4.340 0.000 0.000 0.281 222 L C 0.082 176.899 176.870 -0.088 0.000 1.085 222 L CA -1.235 53.311 54.840 -0.491 0.000 0.813 222 L CB -1.083 40.777 42.059 -0.332 0.000 1.157 222 L HN 0.041 nan 8.230 nan 0.000 0.436 223 Y N 3.924 124.185 120.300 -0.065 0.000 2.335 223 Y HA 0.419 4.969 4.550 0.000 0.000 0.331 223 Y C 0.044 176.020 175.900 0.127 0.000 1.094 223 Y CA -0.304 57.791 58.100 -0.007 0.000 1.253 223 Y CB 0.371 38.786 38.460 -0.074 0.000 1.203 223 Y HN 0.774 nan 8.280 nan 0.000 0.508 224 H N 1.644 120.121 119.070 -0.989 0.000 3.012 224 H HA 0.667 5.224 4.556 0.000 0.000 0.367 224 H C -0.666 174.120 175.328 -0.903 0.000 1.211 224 H CA -0.659 54.905 56.048 -0.808 0.000 1.139 224 H CB 0.891 30.484 29.762 -0.283 0.000 1.838 224 H HN 0.573 nan 8.280 nan 0.000 0.550 225 S N 1.972 117.348 115.700 -0.540 0.000 2.481 225 S HA 0.569 5.039 4.470 0.000 0.000 0.267 225 S C -0.330 174.202 174.600 -0.114 0.000 1.174 225 S CA -0.785 57.243 58.200 -0.286 0.000 1.027 225 S CB 0.745 63.894 63.200 -0.085 0.000 1.117 225 S HN 0.715 nan 8.310 nan 0.000 0.495 226 L N -0.596 120.616 121.223 -0.020 0.000 2.518 226 L HA 0.347 4.687 4.340 0.000 0.000 0.257 226 L C 1.002 177.899 176.870 0.044 0.000 0.980 226 L CA -0.427 54.439 54.840 0.043 0.000 0.837 226 L CB 2.090 44.199 42.059 0.083 0.000 1.410 226 L HN 1.039 nan 8.230 nan 0.000 0.410 227 T N -2.071 112.510 114.554 0.045 0.000 2.668 227 T HA -0.043 4.307 4.350 0.000 0.000 0.262 227 T C 0.435 175.161 174.700 0.042 0.000 1.045 227 T CA 0.759 62.880 62.100 0.036 0.000 1.152 227 T CB -0.113 68.771 68.868 0.028 0.000 0.864 227 T HN 0.458 nan 8.240 nan 0.000 0.419 228 D N 1.781 122.212 120.400 0.053 0.000 2.467 228 D HA 0.245 4.885 4.640 0.000 0.000 0.220 228 D C 0.866 177.217 176.300 0.085 0.000 1.103 228 D CA -0.298 53.734 54.000 0.055 0.000 0.886 228 D CB 1.332 42.158 40.800 0.044 0.000 1.025 228 D HN 0.024 nan 8.370 nan 0.000 0.514 229 L N 1.700 122.972 121.223 0.081 0.000 2.189 229 L HA -0.149 4.192 4.340 0.000 0.000 0.214 229 L C 2.253 179.200 176.870 0.127 0.000 1.097 229 L CA 1.524 56.431 54.840 0.111 0.000 0.764 229 L CB -1.373 40.732 42.059 0.077 0.000 0.900 229 L HN 0.307 nan 8.230 nan 0.000 0.436 230 T N -0.291 114.309 114.554 0.077 0.000 2.942 230 T HA -0.099 4.252 4.350 0.000 0.000 0.265 230 T C 1.789 176.538 174.700 0.082 0.000 1.062 230 T CA 0.718 62.852 62.100 0.056 0.000 1.139 230 T CB -0.093 68.785 68.868 0.018 0.000 0.883 230 T HN 0.461 nan 8.240 nan 0.000 0.468 231 R N 0.742 121.295 120.500 0.088 0.000 2.339 231 R HA 0.089 4.430 4.340 0.000 0.000 0.199 231 R C 0.537 176.892 176.300 0.091 0.000 1.018 231 R CA -0.026 56.114 56.100 0.067 0.000 1.036 231 R CB -0.786 29.544 30.300 0.050 0.000 0.899 231 R HN 0.305 nan 8.270 nan 0.000 0.473 232 F N 2.222 122.199 119.950 0.046 0.000 2.529 232 F HA 0.349 4.876 4.527 0.000 0.000 0.365 232 F C 0.283 176.112 175.800 0.049 0.000 1.102 232 F CA 0.297 58.338 58.000 0.068 0.000 1.271 232 F CB 0.512 39.604 39.000 0.155 0.000 1.120 232 F HN 0.216 nan 8.300 nan 0.000 0.579 233 R N 5.597 125.388 120.500 -1.182 0.000 2.643 233 R HA 0.525 4.865 4.340 0.000 0.000 0.269 233 R C -1.637 174.009 176.300 -1.090 0.000 1.037 233 R CA -0.857 54.706 56.100 -0.895 0.000 0.894 233 R CB 0.571 30.639 30.300 -0.387 0.000 1.238 233 R HN 0.933 nan 8.270 nan 0.000 0.459 234 L N 2.429 123.240 121.223 -0.687 0.000 2.584 234 L HA 0.108 4.448 4.340 0.000 0.000 0.272 234 L C 1.139 177.851 176.870 -0.263 0.000 1.195 234 L CA 0.262 54.844 54.840 -0.430 0.000 0.920 234 L CB 1.188 43.047 42.059 -0.334 0.000 1.173 234 L HN 0.908 nan 8.230 nan 0.000 0.489 235 S N 2.790 118.401 115.700 -0.148 0.000 2.572 235 S HA -0.016 4.454 4.470 0.000 0.000 0.279 235 S C 1.109 175.702 174.600 -0.012 0.000 1.341 235 S CA -0.549 57.616 58.200 -0.058 0.000 1.043 235 S CB 1.114 64.326 63.200 0.020 0.000 0.887 235 S HN 0.644 nan 8.310 nan 0.000 0.516 236 Q N 2.389 122.184 119.800 -0.008 0.000 2.133 236 Q HA -0.209 4.131 4.340 0.000 0.000 0.208 236 Q C 1.632 177.663 176.000 0.051 0.000 0.991 236 Q CA 2.522 58.334 55.803 0.015 0.000 0.867 236 Q CB -0.805 27.939 28.738 0.010 0.000 0.911 236 Q HN 0.960 nan 8.270 nan 0.000 0.417 237 D N 0.288 120.726 120.400 0.065 0.000 2.104 237 D HA -0.162 4.478 4.640 0.000 0.000 0.194 237 D C 1.261 177.644 176.300 0.139 0.000 0.994 237 D CA 1.467 55.523 54.000 0.094 0.000 0.830 237 D CB 0.054 40.913 40.800 0.099 0.000 0.959 237 D HN 0.208 nan 8.370 nan 0.000 0.452 238 D N 0.096 120.598 120.400 0.169 0.000 2.149 238 D HA -0.144 4.496 4.640 0.000 0.000 0.198 238 D C 2.190 178.674 176.300 0.307 0.000 0.990 238 D CA 0.597 54.768 54.000 0.286 0.000 0.839 238 D CB 0.007 40.974 40.800 0.279 0.000 0.948 238 D HN 0.360 nan 8.370 nan 0.000 0.460 239 I N 1.570 122.248 120.570 0.180 0.000 2.142 239 I HA -0.236 3.934 4.170 0.000 0.000 0.240 239 I C 2.277 178.494 176.117 0.166 0.000 1.078 239 I CA 1.016 62.414 61.300 0.164 0.000 1.343 239 I CB -1.252 36.798 38.000 0.084 0.000 1.046 239 I HN -0.008 nan 8.210 nan 0.000 0.405 240 N N 1.506 120.282 118.700 0.127 0.000 2.104 240 N HA -0.135 4.605 4.740 0.000 0.000 0.190 240 N C 1.919 177.498 175.510 0.116 0.000 1.024 240 N CA 1.846 54.959 53.050 0.105 0.000 0.853 240 N CB -0.462 38.074 38.487 0.081 0.000 1.008 240 N HN 0.369 nan 8.380 nan 0.000 0.424 241 G N 0.763 109.649 108.800 0.144 0.000 2.484 241 G HA2 -0.215 3.745 3.960 0.000 0.000 0.215 241 G HA3 -0.215 3.745 3.960 0.000 0.000 0.215 241 G C 1.538 176.517 174.900 0.131 0.000 1.219 241 G CA 0.790 45.967 45.100 0.129 0.000 0.791 241 G HN 0.362 nan 8.290 nan 0.000 0.550 242 I N 0.819 121.515 120.570 0.209 0.000 2.423 242 I HA -0.138 4.032 4.170 0.000 0.000 0.254 242 I C 2.678 178.946 176.117 0.252 0.000 1.151 242 I CA 1.298 62.737 61.300 0.230 0.000 1.421 242 I CB -0.180 38.052 38.000 0.386 0.000 1.079 242 I HN 0.277 nan 8.210 nan 0.000 0.431 243 Q N -0.764 119.155 119.800 0.197 0.000 2.269 243 Q HA -0.076 4.265 4.340 0.000 0.000 0.201 243 Q C 2.248 178.300 176.000 0.086 0.000 0.946 243 Q CA 1.254 57.151 55.803 0.157 0.000 0.877 243 Q CB -0.073 28.744 28.738 0.131 0.000 0.963 243 Q HN 0.672 nan 8.270 nan 0.000 0.472 244 S N 0.166 115.900 115.700 0.056 0.000 2.447 244 S HA -0.067 4.403 4.470 0.000 0.000 0.233 244 S C 1.778 176.340 174.600 -0.063 0.000 1.006 244 S CA 0.709 58.913 58.200 0.006 0.000 0.957 244 S CB -0.160 63.046 63.200 0.010 0.000 0.773 244 S HN 0.256 nan 8.310 nan 0.000 0.507 245 L N -1.657 119.495 121.223 -0.119 0.000 2.221 245 L HA 0.255 4.595 4.340 0.000 0.000 0.202 245 L C 1.788 178.320 176.870 -0.565 0.000 1.074 245 L CA 0.803 55.407 54.840 -0.393 0.000 0.795 245 L CB -0.231 41.492 42.059 -0.559 0.000 0.960 245 L HN 0.259 nan 8.230 nan 0.000 0.458 246 Y N -0.437 119.891 120.300 0.046 0.000 2.426 246 Y HA 0.481 5.032 4.550 0.000 0.000 0.249 246 Y C 1.279 177.207 175.900 0.046 0.000 1.103 246 Y CA 0.040 58.169 58.100 0.049 0.000 1.256 246 Y CB 0.336 38.829 38.460 0.055 0.000 1.208 246 Y HN 0.136 nan 8.280 nan 0.000 0.519 247 G N 1.480 110.373 108.800 0.155 0.000 2.796 247 G HA2 -0.178 3.782 3.960 0.000 0.000 0.571 247 G HA3 -0.178 3.782 3.960 0.000 0.000 0.571 247 G C -2.944 172.033 174.900 0.129 0.000 1.370 247 G CA -0.913 44.255 45.100 0.114 0.000 0.856 247 G HN 0.002 nan 8.290 nan 0.000 0.538 248 P HA 0.376 nan 4.420 nan 0.000 0.279 248 P C -2.121 175.226 177.300 0.077 0.000 1.252 248 P CA -1.092 62.060 63.100 0.087 0.000 0.811 248 P CB 0.979 32.719 31.700 0.067 0.000 1.035 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.134 63.100 0.057 0.000 0.800 249 P CB 0.000 31.734 31.700 0.057 0.000 0.726