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 1du3_1_L DATA FIRST_RESID 120 DATA SEQUENCE QRVAAHITGT RGRSNTXXXX XXXXXXALGR KINSWESSRS GHSFLSNLHL DATA SEQUENCE RNGELVIHEK GFYYIYSQTY FRFQEEIKEN TKNDKQMVQY IYKYTSYPDP DATA SEQUENCE ILLMKSARNS CWSKDAEYGL YSIYQGGIFE LKENDRIFVS VTNEHLIDMD DATA SEQUENCE HEASFFGAFL VG 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 120 Q HA 0.000 nan 4.340 nan 0.000 0.214 120 Q C 0.000 176.029 176.000 0.048 0.000 1.003 120 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 120 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 121 R N 0.687 121.217 120.500 0.052 0.000 2.491 121 R HA 0.561 4.899 4.340 -0.002 0.000 0.283 121 R C 0.114 176.475 176.300 0.100 0.000 1.072 121 R CA 0.154 56.294 56.100 0.067 0.000 1.048 121 R CB 0.119 30.455 30.300 0.060 0.000 0.983 121 R HN -0.019 nan 8.270 nan 0.000 0.450 122 V N 1.828 121.808 119.914 0.110 0.000 2.275 122 V HA 0.717 4.836 4.120 -0.002 0.000 0.272 122 V C 0.166 176.381 176.094 0.202 0.000 1.028 122 V CA 0.064 62.442 62.300 0.130 0.000 0.810 122 V CB 0.191 32.074 31.823 0.100 0.000 1.043 122 V HN 1.264 nan 8.190 nan 0.000 0.453 123 A N 3.764 126.722 122.820 0.230 0.000 2.581 123 A HA 1.069 5.387 4.320 -0.002 0.000 0.290 123 A C -0.859 176.743 177.584 0.030 0.000 1.119 123 A CA -0.188 52.025 52.037 0.292 0.000 0.670 123 A CB 2.040 21.318 19.000 0.465 0.000 1.280 123 A HN 1.832 nan 8.150 nan 0.000 0.425 124 A N -0.116 122.563 122.820 -0.236 0.000 2.585 124 A HA 0.641 4.959 4.320 -0.002 0.000 0.299 124 A C -1.492 175.729 177.584 -0.605 0.000 1.047 124 A CA -0.025 51.527 52.037 -0.808 0.000 0.723 124 A CB 0.696 19.412 19.000 -0.474 0.000 1.275 124 A HN 2.257 nan 8.150 nan 0.000 0.408 125 H N 1.085 119.648 119.070 -0.846 0.000 2.934 125 H HA 0.720 5.274 4.556 -0.002 0.000 0.340 125 H C -1.065 174.149 175.328 -0.190 0.000 1.008 125 H CA -0.372 55.509 56.048 -0.278 0.000 1.317 125 H CB 0.982 30.808 29.762 0.106 0.000 1.670 125 H HN 0.956 nan 8.280 nan 0.000 0.516 126 I N 2.649 122.882 120.570 -0.561 0.000 2.533 126 I HA 0.595 4.764 4.170 -0.002 0.000 0.290 126 I C -0.194 175.816 176.117 -0.178 0.000 1.056 126 I CA -0.880 60.268 61.300 -0.253 0.000 1.057 126 I CB 2.177 40.087 38.000 -0.150 0.000 1.240 126 I HN 0.632 nan 8.210 nan 0.000 0.423 127 T N 2.032 116.686 114.554 0.167 0.000 2.889 127 T HA 0.734 5.082 4.350 -0.002 0.000 0.278 127 T C 0.517 175.594 174.700 0.628 0.000 0.995 127 T CA -0.371 61.972 62.100 0.404 0.000 0.966 127 T CB 1.365 70.467 68.868 0.390 0.000 1.237 127 T HN 0.908 nan 8.240 nan 0.000 0.591 128 G N 0.328 109.480 108.800 0.587 0.000 2.539 128 G HA2 0.479 4.438 3.960 -0.002 0.000 0.258 128 G HA3 0.479 4.438 3.960 -0.002 0.000 0.258 128 G C 0.525 175.585 174.900 0.266 0.000 1.202 128 G CA -0.023 45.297 45.100 0.366 0.000 0.851 128 G HN 1.079 nan 8.290 nan 0.000 0.556 129 T N -1.820 112.832 114.554 0.164 0.000 3.204 129 T HA 0.363 4.711 4.350 -0.002 0.000 0.312 129 T C 1.336 176.107 174.700 0.118 0.000 1.254 129 T CA 0.646 62.838 62.100 0.154 0.000 0.913 129 T CB 0.497 69.428 68.868 0.105 0.000 2.143 129 T HN 1.105 nan 8.240 nan 0.000 0.569 130 R N -0.307 120.247 120.500 0.090 0.000 3.621 130 R HA -0.125 4.213 4.340 -0.002 0.000 0.410 130 R C 0.671 177.020 176.300 0.083 0.000 0.541 130 R CA 1.853 57.992 56.100 0.065 0.000 1.518 130 R CB -1.860 28.462 30.300 0.037 0.000 2.022 130 R HN 2.322 nan 8.270 nan 0.000 0.356 131 G N -0.284 108.596 108.800 0.133 0.000 2.434 131 G HA2 -0.109 3.849 3.960 -0.002 0.000 0.671 131 G HA3 -0.109 3.849 3.960 -0.002 0.000 0.671 131 G C -1.057 173.884 174.900 0.069 0.000 1.280 131 G CA -0.101 45.092 45.100 0.155 0.000 0.975 131 G HN 0.372 nan 8.290 nan 0.000 0.510 132 R N -0.386 120.145 120.500 0.052 0.000 2.801 132 R HA 0.530 4.868 4.340 -0.002 0.000 0.273 132 R C 0.598 176.828 176.300 -0.116 0.000 1.080 132 R CA 0.449 56.463 56.100 -0.142 0.000 1.197 132 R CB 0.243 30.575 30.300 0.053 0.000 1.109 132 R HN 0.663 nan 8.270 nan 0.000 0.535 133 S N 1.442 117.056 115.700 -0.142 0.000 2.541 133 S HA 0.199 4.668 4.470 -0.002 0.000 0.283 133 S C -0.217 174.372 174.600 -0.019 0.000 1.196 133 S CA -1.010 57.156 58.200 -0.057 0.000 1.062 133 S CB 0.993 64.166 63.200 -0.046 0.000 1.009 133 S HN 0.508 nan 8.310 nan 0.000 0.502 134 N N 2.682 121.379 118.700 -0.003 0.000 2.024 134 N HA -0.075 4.663 4.740 -0.002 0.000 0.282 134 N C 0.516 176.029 175.510 0.005 0.000 1.234 134 N CA 0.907 53.959 53.050 0.003 0.000 0.817 134 N CB 0.363 38.850 38.487 0.001 0.000 1.051 134 N HN 0.836 nan 8.380 nan 0.000 0.478 147 L N 2.023 123.084 121.223 -0.270 0.000 2.453 147 L HA 0.597 4.936 4.340 -0.002 0.000 0.261 147 L C 1.463 178.172 176.870 -0.268 0.000 1.179 147 L CA 1.278 55.926 54.840 -0.320 0.000 0.813 147 L CB 0.964 42.638 42.059 -0.641 0.000 1.110 147 L HN 1.893 nan 8.230 nan 0.000 0.466 148 G N 1.917 110.669 108.800 -0.080 0.000 2.562 148 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.250 148 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.250 148 G C -0.419 174.528 174.900 0.077 0.000 1.269 148 G CA -0.303 44.875 45.100 0.130 0.000 0.919 148 G HN 0.647 nan 8.290 nan 0.000 0.574 149 R N 0.035 120.605 120.500 0.117 0.000 2.502 149 R HA 0.431 4.770 4.340 -0.002 0.000 0.298 149 R C 0.327 176.673 176.300 0.076 0.000 1.018 149 R CA -0.628 55.507 56.100 0.058 0.000 0.899 149 R CB 1.449 31.771 30.300 0.037 0.000 1.181 149 R HN 0.796 nan 8.270 nan 0.000 0.444 150 K N 3.385 123.824 120.400 0.065 0.000 2.542 150 K HA 0.015 4.334 4.320 -0.002 0.000 0.276 150 K C -0.504 176.100 176.600 0.007 0.000 0.963 150 K CA 0.458 56.804 56.287 0.098 0.000 0.975 150 K CB 0.499 32.961 32.500 -0.063 0.000 0.901 150 K HN 0.486 nan 8.250 nan 0.000 0.506 151 I N 4.234 124.813 120.570 0.014 0.000 2.355 151 I HA 0.093 4.262 4.170 -0.002 0.000 0.288 151 I C -0.077 175.905 176.117 -0.225 0.000 0.999 151 I CA -0.792 60.378 61.300 -0.216 0.000 1.163 151 I CB 1.355 39.117 38.000 -0.397 0.000 1.316 151 I HN 0.789 nan 8.210 nan 0.000 0.454 152 N N 2.292 120.845 118.700 -0.245 0.000 2.227 152 N HA -0.101 4.638 4.740 -0.002 0.000 0.196 152 N C 1.212 176.625 175.510 -0.162 0.000 1.142 152 N CA -0.026 52.955 53.050 -0.115 0.000 0.887 152 N CB 0.071 38.520 38.487 -0.064 0.000 1.022 152 N HN 0.488 nan 8.380 nan 0.000 0.500 153 S N -0.537 114.971 115.700 -0.320 0.000 2.805 153 S HA 0.046 4.515 4.470 -0.002 0.000 0.230 153 S C -0.072 174.419 174.600 -0.182 0.000 0.968 153 S CA -0.744 57.313 58.200 -0.238 0.000 0.976 153 S CB -1.006 62.048 63.200 -0.242 0.000 0.787 153 S HN 0.326 nan 8.310 nan 0.000 0.533 154 W N 2.283 123.628 121.300 0.075 0.000 1.992 154 W HA 0.324 4.982 4.660 -0.003 0.000 0.360 154 W C 0.733 177.312 176.519 0.099 0.000 1.369 154 W CA -1.147 56.261 57.345 0.105 0.000 1.403 154 W CB 0.387 29.932 29.460 0.142 0.000 1.215 154 W HN 0.316 nan 8.180 nan 0.000 0.643 155 E N -0.304 120.131 120.200 0.391 0.000 2.109 155 E HA 0.237 4.586 4.350 -0.002 0.000 0.278 155 E C 0.233 176.951 176.600 0.198 0.000 0.954 155 E CA -0.451 56.098 56.400 0.248 0.000 0.779 155 E CB 1.290 31.131 29.700 0.234 0.000 1.093 155 E HN 0.410 nan 8.360 nan 0.000 0.401 156 S N 2.209 118.005 115.700 0.160 0.000 2.603 156 S HA -0.080 4.389 4.470 -0.002 0.000 0.229 156 S C 1.059 175.714 174.600 0.091 0.000 0.972 156 S CA 0.236 58.511 58.200 0.125 0.000 0.935 156 S CB -0.446 62.825 63.200 0.118 0.000 0.769 156 S HN 0.606 nan 8.310 nan 0.000 0.536 157 S N 1.034 116.787 115.700 0.088 0.000 2.590 157 S HA 0.566 5.035 4.470 -0.002 0.000 0.282 157 S C -0.038 174.600 174.600 0.064 0.000 1.136 157 S CA -0.954 57.286 58.200 0.066 0.000 1.030 157 S CB 0.811 64.044 63.200 0.055 0.000 1.195 157 S HN 0.239 nan 8.310 nan 0.000 0.506 158 R N 0.274 120.802 120.500 0.048 0.000 2.637 158 R HA 0.621 4.960 4.340 -0.002 0.000 0.291 158 R C -0.520 175.766 176.300 -0.023 0.000 0.963 158 R CA -0.082 56.048 56.100 0.049 0.000 0.901 158 R CB 1.791 32.128 30.300 0.061 0.000 1.160 158 R HN 1.046 nan 8.270 nan 0.000 0.457 159 S N 0.654 116.297 115.700 -0.095 0.000 3.287 159 S HA 0.390 4.859 4.470 -0.002 0.000 0.324 159 S C 0.465 174.899 174.600 -0.277 0.000 1.205 159 S CA -0.200 57.845 58.200 -0.259 0.000 1.020 159 S CB 0.963 63.831 63.200 -0.552 0.000 1.398 159 S HN 0.525 nan 8.310 nan 0.000 0.679 160 G N -0.061 108.476 108.800 -0.439 0.000 3.448 160 G HA2 0.426 4.385 3.960 -0.002 0.000 0.261 160 G HA3 0.426 4.385 3.960 -0.002 0.000 0.261 160 G C 0.325 175.148 174.900 -0.128 0.000 1.173 160 G CA 0.406 45.381 45.100 -0.208 0.000 0.835 160 G HN 1.053 nan 8.290 nan 0.000 0.534 161 H N -2.550 116.524 119.070 0.007 0.000 3.780 161 H HA 0.269 4.823 4.556 -0.002 0.000 0.266 161 H C 0.290 175.755 175.328 0.228 0.000 1.144 161 H CA -0.094 55.986 56.048 0.053 0.000 1.176 161 H CB -0.371 29.335 29.762 -0.093 0.000 1.690 161 H HN 0.232 nan 8.280 nan 0.000 0.835 162 S N 0.356 116.207 115.700 0.251 0.000 2.536 162 S HA 0.678 5.147 4.470 -0.002 0.000 0.271 162 S C -1.051 173.728 174.600 0.300 0.000 1.134 162 S CA -0.685 57.721 58.200 0.344 0.000 0.897 162 S CB 2.047 65.414 63.200 0.279 0.000 1.094 162 S HN 0.517 nan 8.310 nan 0.000 0.473 163 F N 0.117 120.126 119.950 0.099 0.000 2.685 163 F HA 0.914 5.440 4.527 -0.002 0.000 0.315 163 F C -2.306 173.526 175.800 0.052 0.000 1.126 163 F CA -1.557 56.476 58.000 0.055 0.000 0.950 163 F CB 0.967 39.994 39.000 0.044 0.000 1.360 163 F HN 0.579 nan 8.300 nan 0.000 0.469 164 L N 1.997 123.229 121.223 0.014 0.000 2.476 164 L HA 0.592 4.930 4.340 -0.002 0.000 0.269 164 L C -0.762 176.156 176.870 0.081 0.000 0.965 164 L CA -0.492 54.285 54.840 -0.106 0.000 0.845 164 L CB 2.110 44.145 42.059 -0.040 0.000 1.259 164 L HN 0.839 nan 8.230 nan 0.000 0.403 165 S N 2.893 118.637 115.700 0.074 0.000 2.659 165 S HA 0.425 4.893 4.470 -0.002 0.000 0.312 165 S C 0.094 174.711 174.600 0.027 0.000 1.114 165 S CA -0.458 57.824 58.200 0.138 0.000 1.063 165 S CB 0.471 63.843 63.200 0.287 0.000 0.996 165 S HN 0.711 nan 8.310 nan 0.000 0.478 166 N N 1.735 120.421 118.700 -0.024 0.000 2.721 166 N HA -0.169 4.570 4.740 -0.002 0.000 0.249 166 N C -1.155 174.070 175.510 -0.474 0.000 1.072 166 N CA 1.040 54.017 53.050 -0.121 0.000 0.710 166 N CB -0.967 37.531 38.487 0.019 0.000 0.993 166 N HN 0.540 nan 8.380 nan 0.000 0.547 167 L N -0.722 120.154 121.223 -0.577 0.000 2.838 167 L HA 0.475 4.814 4.340 -0.002 0.000 0.266 167 L C -0.337 176.384 176.870 -0.248 0.000 1.040 167 L CA -0.680 53.780 54.840 -0.633 0.000 0.906 167 L CB 1.696 43.589 42.059 -0.276 0.000 1.501 167 L HN 0.312 nan 8.230 nan 0.000 0.407 168 H N -0.235 118.775 119.070 -0.099 0.000 3.042 168 H HA 0.605 5.160 4.556 -0.002 0.000 0.346 168 H C -1.993 173.357 175.328 0.038 0.000 1.294 168 H CA -0.912 55.143 56.048 0.011 0.000 1.141 168 H CB 1.728 31.560 29.762 0.116 0.000 1.872 168 H HN 0.551 nan 8.280 nan 0.000 0.541 169 L N 1.400 122.768 121.223 0.243 0.000 2.334 169 L HA 0.597 4.935 4.340 -0.002 0.000 0.275 169 L C -0.285 176.743 176.870 0.265 0.000 1.036 169 L CA -0.435 54.525 54.840 0.200 0.000 0.807 169 L CB 1.260 43.420 42.059 0.168 0.000 1.231 169 L HN 0.809 nan 8.230 nan 0.000 0.438 170 R N 3.314 123.944 120.500 0.216 0.000 2.867 170 R HA 0.261 4.599 4.340 -0.002 0.000 0.288 170 R C -0.365 176.003 176.300 0.114 0.000 1.360 170 R CA -0.254 55.949 56.100 0.171 0.000 1.042 170 R CB 0.205 30.631 30.300 0.211 0.000 1.287 170 R HN 0.852 nan 8.270 nan 0.000 0.404 171 N N 2.056 120.809 118.700 0.088 0.000 2.925 171 N HA -0.164 4.575 4.740 -0.002 0.000 0.244 171 N C 0.374 175.930 175.510 0.076 0.000 1.000 171 N CA 1.942 55.018 53.050 0.043 0.000 0.895 171 N CB -0.772 37.707 38.487 -0.013 0.000 1.119 171 N HN 1.017 nan 8.380 nan 0.000 0.569 172 G N -0.899 108.013 108.800 0.186 0.000 2.131 172 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.223 172 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.223 172 G C -0.537 174.597 174.900 0.390 0.000 0.990 172 G CA 0.243 45.547 45.100 0.340 0.000 0.671 172 G HN 0.489 nan 8.290 nan 0.000 0.521 173 E N -0.124 120.251 120.200 0.293 0.000 2.199 173 E HA 0.569 4.918 4.350 -0.002 0.000 0.265 173 E C 0.058 176.789 176.600 0.220 0.000 0.882 173 E CA -0.880 55.708 56.400 0.312 0.000 0.759 173 E CB 1.989 31.826 29.700 0.227 0.000 1.148 173 E HN 0.229 nan 8.360 nan 0.000 0.412 174 L N 2.833 124.182 121.223 0.210 0.000 2.367 174 L HA 0.202 4.541 4.340 -0.002 0.000 0.275 174 L C -0.480 176.349 176.870 -0.068 0.000 1.129 174 L CA -0.519 54.309 54.840 -0.019 0.000 0.839 174 L CB 0.699 42.638 42.059 -0.199 0.000 1.133 174 L HN 0.306 nan 8.230 nan 0.000 0.453 175 V N 5.102 124.896 119.914 -0.200 0.000 2.334 175 V HA 0.268 4.386 4.120 -0.002 0.000 0.281 175 V C 0.329 176.341 176.094 -0.137 0.000 1.016 175 V CA -0.753 61.409 62.300 -0.230 0.000 0.832 175 V CB 1.368 32.908 31.823 -0.471 0.000 0.999 175 V HN 0.399 nan 8.190 nan 0.000 0.439 176 I N 4.826 125.342 120.570 -0.091 0.000 2.598 176 I HA 0.143 4.312 4.170 -0.002 0.000 0.284 176 I C 1.424 177.636 176.117 0.158 0.000 1.140 176 I CA 0.601 61.873 61.300 -0.048 0.000 1.420 176 I CB -0.216 37.653 38.000 -0.217 0.000 1.387 176 I HN 0.730 nan 8.210 nan 0.000 0.553 177 H N 3.823 122.891 119.070 -0.003 0.000 2.361 177 H HA 0.217 4.771 4.556 -0.002 0.000 0.308 177 H C 0.258 175.631 175.328 0.075 0.000 1.053 177 H CA 0.125 56.200 56.048 0.046 0.000 1.377 177 H CB 0.880 30.687 29.762 0.074 0.000 1.434 177 H HN 0.555 nan 8.280 nan 0.000 0.548 178 E N 1.939 122.300 120.200 0.268 0.000 2.222 178 E HA 0.155 4.504 4.350 -0.002 0.000 0.272 178 E C -0.550 176.190 176.600 0.233 0.000 0.982 178 E CA -0.608 55.909 56.400 0.195 0.000 0.842 178 E CB 2.016 31.812 29.700 0.160 0.000 1.144 178 E HN 0.267 nan 8.360 nan 0.000 0.397 179 K N 0.230 120.717 120.400 0.145 0.000 2.130 179 K HA 0.717 5.036 4.320 -0.002 0.000 0.268 179 K C -0.001 176.645 176.600 0.077 0.000 0.983 179 K CA -0.463 55.910 56.287 0.142 0.000 0.893 179 K CB 1.642 34.180 32.500 0.062 0.000 1.066 179 K HN 0.561 nan 8.250 nan 0.000 0.450 180 G N 1.425 110.287 108.800 0.104 0.000 2.323 180 G HA2 0.248 4.207 3.960 -0.002 0.000 0.291 180 G HA3 0.248 4.207 3.960 -0.002 0.000 0.291 180 G C -1.677 173.188 174.900 -0.059 0.000 1.278 180 G CA -1.132 43.843 45.100 -0.208 0.000 0.860 180 G HN 0.350 nan 8.290 nan 0.000 0.504 181 F N 0.121 120.090 119.950 0.032 0.000 2.384 181 F HA 0.727 5.253 4.527 -0.002 0.000 0.338 181 F C -0.215 175.573 175.800 -0.020 0.000 1.103 181 F CA -0.562 57.485 58.000 0.079 0.000 1.157 181 F CB 0.988 40.005 39.000 0.028 0.000 1.167 181 F HN 0.287 nan 8.300 nan 0.000 0.529 182 Y N 1.335 121.770 120.300 0.224 0.000 2.386 182 Y HA 0.277 4.826 4.550 -0.002 0.000 0.334 182 Y C -0.865 175.035 175.900 0.001 0.000 1.002 182 Y CA -1.301 56.847 58.100 0.080 0.000 1.068 182 Y CB 1.407 39.889 38.460 0.036 0.000 1.203 182 Y HN 0.519 nan 8.280 nan 0.000 0.443 183 Y N 4.924 125.104 120.300 -0.200 0.000 2.393 183 Y HA 0.607 5.156 4.550 -0.002 0.000 0.338 183 Y C -0.927 174.863 175.900 -0.184 0.000 1.029 183 Y CA -0.778 57.148 58.100 -0.289 0.000 1.239 183 Y CB 0.273 38.295 38.460 -0.729 0.000 1.170 183 Y HN 0.486 nan 8.280 nan 0.000 0.515 184 I N 8.986 129.191 120.570 -0.609 0.000 2.418 184 I HA 0.296 4.464 4.170 -0.002 0.000 0.287 184 I C -1.157 174.690 176.117 -0.451 0.000 1.008 184 I CA -0.876 60.174 61.300 -0.418 0.000 1.104 184 I CB 0.977 38.870 38.000 -0.177 0.000 1.264 184 I HN 0.610 nan 8.210 nan 0.000 0.438 185 Y N 3.642 123.766 120.300 -0.293 0.000 2.634 185 Y HA 0.887 5.436 4.550 -0.002 0.000 0.340 185 Y C -0.449 175.413 175.900 -0.064 0.000 1.058 185 Y CA -1.437 56.518 58.100 -0.242 0.000 1.081 185 Y CB 1.824 40.276 38.460 -0.013 0.000 1.295 185 Y HN 0.449 nan 8.280 nan 0.000 0.487 186 S N 0.758 116.400 115.700 -0.097 0.000 2.556 186 S HA 0.324 4.793 4.470 -0.002 0.000 0.280 186 S C -2.149 172.328 174.600 -0.206 0.000 1.141 186 S CA -0.719 57.448 58.200 -0.055 0.000 0.883 186 S CB 1.632 64.800 63.200 -0.054 0.000 1.103 186 S HN 1.028 nan 8.310 nan 0.000 0.453 187 Q N 1.906 121.519 119.800 -0.312 0.000 2.353 187 Q HA 0.726 5.065 4.340 -0.002 0.000 0.268 187 Q C -1.238 174.688 176.000 -0.124 0.000 1.045 187 Q CA -0.593 55.032 55.803 -0.296 0.000 0.811 187 Q CB 1.867 30.204 28.738 -0.669 0.000 1.305 187 Q HN 0.794 nan 8.270 nan 0.000 0.447 188 T N 0.920 115.513 114.554 0.065 0.000 2.879 188 T HA 0.305 4.653 4.350 -0.002 0.000 0.290 188 T C -1.292 173.558 174.700 0.251 0.000 0.993 188 T CA -0.592 61.584 62.100 0.127 0.000 0.975 188 T CB 0.867 69.805 68.868 0.117 0.000 0.981 188 T HN 0.497 nan 8.240 nan 0.000 0.439 189 Y N 3.752 124.050 120.300 -0.003 0.000 2.404 189 Y HA 0.550 5.099 4.550 -0.002 0.000 0.344 189 Y C -1.376 174.516 175.900 -0.014 0.000 0.970 189 Y CA -2.468 55.675 58.100 0.071 0.000 1.180 189 Y CB 0.089 38.583 38.460 0.057 0.000 1.138 189 Y HN 0.695 nan 8.280 nan 0.000 0.510 190 F N 6.515 126.618 119.950 0.254 0.000 2.371 190 F HA 0.491 5.017 4.527 -0.002 0.000 0.363 190 F C 0.360 176.181 175.800 0.035 0.000 1.122 190 F CA -0.403 57.684 58.000 0.146 0.000 1.129 190 F CB 0.952 40.112 39.000 0.267 0.000 1.173 190 F HN 0.336 nan 8.300 nan 0.000 0.489 191 R N 5.029 125.511 120.500 -0.031 0.000 2.628 191 R HA 0.733 5.072 4.340 -0.002 0.000 0.288 191 R C -1.757 174.596 176.300 0.088 0.000 0.980 191 R CA -0.582 55.399 56.100 -0.197 0.000 0.891 191 R CB 1.359 31.315 30.300 -0.572 0.000 1.188 191 R HN 0.570 nan 8.270 nan 0.000 0.450 192 F N -0.598 119.369 119.950 0.028 0.000 2.693 192 F HA 0.526 5.051 4.527 -0.002 0.000 0.309 192 F C -0.983 174.874 175.800 0.095 0.000 1.129 192 F CA -0.957 57.062 58.000 0.032 0.000 0.948 192 F CB 1.561 40.576 39.000 0.025 0.000 1.315 192 F HN 0.457 nan 8.300 nan 0.000 0.447 193 Q N 1.007 120.980 119.800 0.287 0.000 2.644 193 Q HA 0.394 4.733 4.340 -0.002 0.000 0.245 193 Q C -0.441 175.709 176.000 0.250 0.000 1.064 193 Q CA -0.765 55.170 55.803 0.220 0.000 0.860 193 Q CB 0.440 29.245 28.738 0.112 0.000 1.145 193 Q HN 0.816 nan 8.270 nan 0.000 0.515 194 E N 1.243 121.641 120.200 0.331 0.000 2.565 194 E HA 0.055 4.403 4.350 -0.002 0.000 0.268 194 E C 0.154 176.836 176.600 0.136 0.000 1.000 194 E CA 1.094 57.639 56.400 0.242 0.000 0.964 194 E CB 0.564 30.409 29.700 0.242 0.000 0.955 194 E HN 0.801 nan 8.360 nan 0.000 0.459 195 E N 2.899 123.154 120.200 0.092 0.000 2.281 195 E HA 0.288 4.636 4.350 -0.002 0.000 0.257 195 E C 0.306 176.933 176.600 0.046 0.000 0.971 195 E CA -0.792 55.644 56.400 0.060 0.000 0.839 195 E CB 0.786 30.512 29.700 0.044 0.000 1.238 195 E HN 0.355 nan 8.360 nan 0.000 0.412 196 I N -0.479 120.113 120.570 0.037 0.000 3.749 196 I HA 0.046 4.214 4.170 -0.002 0.000 0.314 196 I C 1.077 177.207 176.117 0.021 0.000 1.267 196 I CA 0.039 61.357 61.300 0.031 0.000 1.169 196 I CB -2.226 35.791 38.000 0.029 0.000 1.009 196 I HN 0.692 nan 8.210 nan 0.000 0.444 197 K N 1.926 122.335 120.400 0.015 0.000 2.452 197 K HA -0.252 4.067 4.320 -0.002 0.000 0.247 197 K C 1.031 177.636 176.600 0.007 0.000 1.088 197 K CA 1.986 58.277 56.287 0.007 0.000 1.102 197 K CB -0.205 32.292 32.500 -0.006 0.000 0.699 197 K HN 0.512 nan 8.250 nan 0.000 0.420 198 E N 0.148 120.350 120.200 0.004 0.000 2.118 198 E HA 0.030 4.379 4.350 -0.002 0.000 0.203 198 E C 1.065 177.667 176.600 0.004 0.000 0.958 198 E CA 0.801 57.204 56.400 0.005 0.000 0.957 198 E CB 0.210 29.913 29.700 0.004 0.000 1.205 198 E HN 0.702 nan 8.360 nan 0.000 0.494 199 N N 0.558 119.258 118.700 -0.000 0.000 2.509 199 N HA 0.123 4.862 4.740 -0.002 0.000 0.239 199 N C -1.514 173.994 175.510 -0.003 0.000 1.215 199 N CA 0.227 53.277 53.050 -0.001 0.000 0.882 199 N CB -0.292 38.193 38.487 -0.003 0.000 1.189 199 N HN 0.165 nan 8.380 nan 0.000 0.490 200 T N -1.455 113.098 114.554 -0.003 0.000 2.802 200 T HA 0.274 4.623 4.350 -0.002 0.000 0.311 200 T C -0.717 173.980 174.700 -0.005 0.000 1.405 200 T CA -0.878 61.218 62.100 -0.007 0.000 1.016 200 T CB 1.672 70.529 68.868 -0.018 0.000 1.352 200 T HN -0.090 nan 8.240 nan 0.000 0.498 201 K N 1.302 121.697 120.400 -0.008 0.000 2.218 201 K HA 0.345 4.663 4.320 -0.002 0.000 0.276 201 K C 0.684 177.255 176.600 -0.049 0.000 1.022 201 K CA -0.588 55.695 56.287 -0.007 0.000 0.946 201 K CB 0.560 33.063 32.500 0.006 0.000 1.000 201 K HN 0.387 nan 8.250 nan 0.000 0.468 202 N N 1.826 120.483 118.700 -0.071 0.000 2.282 202 N HA -0.069 4.669 4.740 -0.002 0.000 0.185 202 N C -0.691 174.666 175.510 -0.254 0.000 1.099 202 N CA 0.148 53.121 53.050 -0.128 0.000 0.878 202 N CB 0.257 38.692 38.487 -0.086 0.000 0.993 202 N HN 0.650 nan 8.380 nan 0.000 0.481 203 D N 0.762 120.947 120.400 -0.357 0.000 2.488 203 D HA -0.049 4.590 4.640 -0.002 0.000 0.238 203 D C -0.413 175.637 176.300 -0.417 0.000 1.138 203 D CA 0.648 54.270 54.000 -0.629 0.000 0.873 203 D CB 0.925 41.221 40.800 -0.840 0.000 1.183 203 D HN 0.051 nan 8.370 nan 0.000 0.458 204 K N 1.801 121.930 120.400 -0.452 0.000 2.270 204 K HA 0.247 4.566 4.320 -0.002 0.000 0.255 204 K C -0.327 176.073 176.600 -0.334 0.000 0.936 204 K CA -0.705 55.362 56.287 -0.366 0.000 0.809 204 K CB 2.064 34.291 32.500 -0.456 0.000 1.131 204 K HN 0.414 nan 8.250 nan 0.000 0.427 205 Q N 3.348 122.999 119.800 -0.247 0.000 2.571 205 Q HA 0.291 4.630 4.340 -0.002 0.000 0.243 205 Q C -0.814 175.027 176.000 -0.266 0.000 1.055 205 Q CA -0.279 55.394 55.803 -0.217 0.000 0.815 205 Q CB 1.059 29.734 28.738 -0.106 0.000 1.151 205 Q HN 0.380 nan 8.270 nan 0.000 0.519 206 M N 2.480 121.800 119.600 -0.466 0.000 2.194 206 M HA 0.306 4.785 4.480 -0.002 0.000 0.347 206 M C -0.535 175.401 176.300 -0.607 0.000 1.439 206 M CA -0.185 54.623 55.300 -0.819 0.000 1.131 206 M CB 0.456 32.170 32.600 -1.476 0.000 1.733 206 M HN 0.142 nan 8.290 nan 0.000 0.467 207 V N 2.540 122.234 119.914 -0.366 0.000 2.925 207 V HA 0.512 4.631 4.120 -0.002 0.000 0.311 207 V C -0.701 175.247 176.094 -0.244 0.000 1.104 207 V CA -0.906 61.193 62.300 -0.336 0.000 0.954 207 V CB 2.052 33.626 31.823 -0.415 0.000 1.022 207 V HN 0.826 nan 8.190 nan 0.000 0.427 208 Q N 1.930 121.522 119.800 -0.347 0.000 2.337 208 Q HA 0.593 4.932 4.340 -0.002 0.000 0.270 208 Q C -2.233 173.513 176.000 -0.423 0.000 1.043 208 Q CA -0.536 55.151 55.803 -0.194 0.000 0.794 208 Q CB 2.160 30.896 28.738 -0.005 0.000 1.281 208 Q HN 0.742 nan 8.270 nan 0.000 0.446 209 Y N 2.498 122.784 120.300 -0.024 0.000 2.487 209 Y HA 0.584 5.133 4.550 -0.002 0.000 0.337 209 Y C -0.037 175.720 175.900 -0.238 0.000 1.076 209 Y CA -0.915 57.089 58.100 -0.160 0.000 1.115 209 Y CB 1.806 40.222 38.460 -0.073 0.000 1.235 209 Y HN 0.479 nan 8.280 nan 0.000 0.468 210 I N 3.075 123.480 120.570 -0.276 0.000 2.517 210 I HA 0.245 4.414 4.170 -0.002 0.000 0.280 210 I C -1.288 174.503 176.117 -0.544 0.000 1.061 210 I CA -0.571 60.515 61.300 -0.357 0.000 1.091 210 I CB 0.705 38.532 38.000 -0.287 0.000 1.205 210 I HN 0.576 nan 8.210 nan 0.000 0.459 211 Y N 4.975 124.817 120.300 -0.764 0.000 2.408 211 Y HA 0.526 5.075 4.550 -0.002 0.000 0.324 211 Y C 0.371 175.854 175.900 -0.694 0.000 1.302 211 Y CA -0.429 57.187 58.100 -0.807 0.000 1.384 211 Y CB 1.383 39.193 38.460 -1.084 0.000 1.367 211 Y HN 0.416 nan 8.280 nan 0.000 0.525 212 K N -0.222 120.025 120.400 -0.254 0.000 2.502 212 K HA 0.546 4.865 4.320 -0.002 0.000 0.257 212 K C -2.349 174.224 176.600 -0.045 0.000 0.938 212 K CA -0.935 55.284 56.287 -0.113 0.000 0.819 212 K CB 1.647 34.060 32.500 -0.145 0.000 1.333 212 K HN 0.493 nan 8.250 nan 0.000 0.434 213 Y N 0.833 121.229 120.300 0.159 0.000 2.364 213 Y HA 0.455 5.004 4.550 -0.002 0.000 0.340 213 Y C 0.342 176.302 175.900 0.100 0.000 0.975 213 Y CA -0.181 58.014 58.100 0.159 0.000 1.089 213 Y CB 2.509 41.064 38.460 0.158 0.000 1.192 213 Y HN 0.914 nan 8.280 nan 0.000 0.454 214 T N -0.039 114.676 114.554 0.269 0.000 2.645 214 T HA 0.325 4.674 4.350 -0.002 0.000 0.273 214 T C -0.445 174.375 174.700 0.200 0.000 0.960 214 T CA -0.701 61.505 62.100 0.178 0.000 1.051 214 T CB 0.516 69.457 68.868 0.120 0.000 1.366 214 T HN 0.464 nan 8.240 nan 0.000 0.536 215 S N 1.970 117.763 115.700 0.154 0.000 4.027 215 S HA 0.303 4.771 4.470 -0.002 0.000 0.188 215 S C -0.714 174.025 174.600 0.232 0.000 1.230 215 S CA -0.417 57.872 58.200 0.147 0.000 0.920 215 S CB -1.472 61.791 63.200 0.105 0.000 1.577 215 S HN 0.607 nan 8.310 nan 0.000 0.445 216 Y N 0.429 120.781 120.300 0.087 0.000 2.314 216 Y HA 0.320 4.869 4.550 -0.002 0.000 0.317 216 Y C -2.681 173.293 175.900 0.124 0.000 1.234 216 Y CA -1.620 56.530 58.100 0.082 0.000 1.111 216 Y CB 0.781 39.282 38.460 0.067 0.000 1.283 216 Y HN 0.114 nan 8.280 nan 0.000 0.418 217 P HA -0.217 nan 4.420 nan 0.000 0.221 217 P C -0.479 176.805 177.300 -0.027 0.000 1.160 217 P CA 2.045 65.005 63.100 -0.233 0.000 0.933 217 P CB 0.214 31.688 31.700 -0.375 0.000 0.793 218 D N -0.873 119.458 120.400 -0.115 0.000 2.348 218 D HA 0.216 4.855 4.640 -0.002 0.000 0.249 218 D C -2.280 174.096 176.300 0.128 0.000 1.110 218 D CA -1.586 52.486 54.000 0.120 0.000 0.967 218 D CB 0.237 41.106 40.800 0.116 0.000 1.139 218 D HN 0.115 nan 8.370 nan 0.000 0.466 219 P HA 0.348 nan 4.420 nan 0.000 0.282 219 P C -0.562 176.731 177.300 -0.012 0.000 1.249 219 P CA -0.292 62.533 63.100 -0.458 0.000 0.806 219 P CB 1.088 32.407 31.700 -0.634 0.000 0.984 220 I N 2.551 123.136 120.570 0.024 0.000 2.447 220 I HA 0.209 4.377 4.170 -0.002 0.000 0.287 220 I C 0.315 176.377 176.117 -0.092 0.000 1.023 220 I CA -1.231 60.086 61.300 0.028 0.000 1.083 220 I CB 1.779 39.753 38.000 -0.044 0.000 1.245 220 I HN 0.182 nan 8.210 nan 0.000 0.434 221 L N 6.632 127.697 121.223 -0.264 0.000 2.490 221 L HA 0.098 4.436 4.340 -0.002 0.000 0.274 221 L C 0.470 177.064 176.870 -0.462 0.000 1.201 221 L CA 0.917 55.326 54.840 -0.719 0.000 0.869 221 L CB 0.458 42.127 42.059 -0.651 0.000 1.123 221 L HN 0.610 nan 8.230 nan 0.000 0.484 222 L N 3.479 124.368 121.223 -0.556 0.000 2.453 222 L HA 0.278 4.616 4.340 -0.002 0.000 0.190 222 L C 0.469 177.165 176.870 -0.291 0.000 1.093 222 L CA 0.348 54.809 54.840 -0.632 0.000 0.834 222 L CB -0.022 41.339 42.059 -1.163 0.000 1.090 222 L HN 0.571 nan 8.230 nan 0.000 0.489 223 M N -0.589 118.845 119.600 -0.275 0.000 2.704 223 M HA 0.430 4.909 4.480 -0.002 0.000 0.284 223 M C -1.471 174.736 176.300 -0.156 0.000 1.275 223 M CA -0.552 54.682 55.300 -0.110 0.000 0.811 223 M CB 2.935 35.516 32.600 -0.032 0.000 1.741 223 M HN -0.083 nan 8.290 nan 0.000 0.458 224 K N -0.320 120.007 120.400 -0.121 0.000 2.572 224 K HA 0.693 5.012 4.320 -0.002 0.000 0.263 224 K C -1.673 174.827 176.600 -0.166 0.000 0.932 224 K CA -0.744 55.424 56.287 -0.198 0.000 0.838 224 K CB 1.965 34.373 32.500 -0.154 0.000 1.366 224 K HN 0.625 nan 8.250 nan 0.000 0.425 225 S N 1.550 117.120 115.700 -0.216 0.000 2.548 225 S HA 0.855 5.324 4.470 -0.002 0.000 0.276 225 S C -1.414 173.079 174.600 -0.177 0.000 1.129 225 S CA -0.106 58.014 58.200 -0.132 0.000 0.931 225 S CB 1.617 64.777 63.200 -0.066 0.000 1.068 225 S HN 1.054 nan 8.310 nan 0.000 0.480 226 A N 3.770 126.510 122.820 -0.133 0.000 2.430 226 A HA 1.044 5.363 4.320 -0.002 0.000 0.300 226 A C -0.917 176.594 177.584 -0.121 0.000 1.124 226 A CA -0.902 51.038 52.037 -0.163 0.000 0.766 226 A CB 1.422 20.336 19.000 -0.143 0.000 1.328 226 A HN 0.793 nan 8.150 nan 0.000 0.424 227 R N -0.187 120.202 120.500 -0.184 0.000 2.710 227 R HA 0.382 4.720 4.340 -0.002 0.000 0.270 227 R C -1.726 174.434 176.300 -0.234 0.000 1.021 227 R CA -0.600 55.413 56.100 -0.144 0.000 0.889 227 R CB 1.695 31.928 30.300 -0.112 0.000 1.243 227 R HN 1.028 nan 8.270 nan 0.000 0.464 228 N N -1.620 116.976 118.700 -0.174 0.000 2.314 228 N HA 0.249 4.988 4.740 -0.002 0.000 0.294 228 N C -0.552 174.771 175.510 -0.313 0.000 1.029 228 N CA -0.676 52.242 53.050 -0.221 0.000 0.845 228 N CB 1.778 40.256 38.487 -0.015 0.000 1.321 228 N HN 0.552 nan 8.380 nan 0.000 0.481 229 S N 1.620 117.042 115.700 -0.463 0.000 2.566 229 S HA 0.004 4.472 4.470 -0.002 0.000 0.280 229 S C 0.645 175.119 174.600 -0.211 0.000 1.343 229 S CA -0.942 57.050 58.200 -0.347 0.000 1.036 229 S CB 0.212 63.274 63.200 -0.230 0.000 0.866 229 S HN 0.804 nan 8.310 nan 0.000 0.526 230 C N 3.076 122.413 119.300 0.062 0.000 2.665 230 C HA 0.133 4.591 4.460 -0.002 0.000 0.416 230 C C 1.135 176.113 174.990 -0.020 0.000 1.305 230 C CA -0.159 58.917 59.018 0.097 0.000 1.903 230 C CB -0.960 26.856 27.740 0.127 0.000 2.704 230 C HN 0.991 nan 8.230 nan 0.000 0.629 231 W N 2.466 123.791 121.300 0.042 0.000 3.077 231 W HA 0.211 4.870 4.660 -0.002 0.000 0.266 231 W C 1.741 178.274 176.519 0.024 0.000 1.300 231 W CA 0.010 57.371 57.345 0.026 0.000 1.586 231 W CB -0.400 29.069 29.460 0.015 0.000 1.103 231 W HN 0.692 nan 8.180 nan 0.000 0.652 232 S N 1.627 117.454 115.700 0.212 0.000 2.558 232 S HA -0.062 4.407 4.470 -0.002 0.000 0.291 232 S C 1.489 176.146 174.600 0.095 0.000 1.306 232 S CA 0.080 58.357 58.200 0.128 0.000 1.056 232 S CB 0.592 63.839 63.200 0.079 0.000 0.836 232 S HN 0.421 nan 8.310 nan 0.000 0.504 233 K N 2.435 122.884 120.400 0.081 0.000 2.432 233 K HA 0.042 4.360 4.320 -0.002 0.000 0.196 233 K C -0.038 176.589 176.600 0.045 0.000 1.038 233 K CA 0.948 57.273 56.287 0.063 0.000 0.986 233 K CB 0.009 32.544 32.500 0.058 0.000 0.782 233 K HN 0.450 nan 8.250 nan 0.000 0.485 234 D N 1.580 122.002 120.400 0.037 0.000 2.342 234 D HA 0.081 4.720 4.640 -0.002 0.000 0.221 234 D C -0.174 176.127 176.300 0.002 0.000 1.101 234 D CA -0.043 53.970 54.000 0.021 0.000 0.837 234 D CB 0.457 41.266 40.800 0.015 0.000 0.938 234 D HN 0.317 nan 8.370 nan 0.000 0.508 235 A N 1.201 124.025 122.820 0.007 0.000 2.489 235 A HA 0.033 4.351 4.320 -0.002 0.000 0.289 235 A C 1.273 178.848 177.584 -0.015 0.000 1.216 235 A CA -0.096 51.923 52.037 -0.030 0.000 0.883 235 A CB 0.032 19.040 19.000 0.013 0.000 1.110 235 A HN 0.034 nan 8.150 nan 0.000 0.523 236 E N 0.981 121.139 120.200 -0.070 0.000 2.152 236 E HA -0.025 4.323 4.350 -0.002 0.000 0.192 236 E C -0.104 176.581 176.600 0.143 0.000 0.983 236 E CA 1.421 57.849 56.400 0.047 0.000 0.818 236 E CB -0.004 29.762 29.700 0.111 0.000 0.758 236 E HN 0.937 nan 8.360 nan 0.000 0.467 237 Y N -2.833 117.470 120.300 0.005 0.000 2.853 237 Y HA 0.648 5.197 4.550 -0.002 0.000 0.326 237 Y C -0.466 175.289 175.900 -0.241 0.000 1.384 237 Y CA -1.374 56.678 58.100 -0.080 0.000 1.077 237 Y CB 0.870 39.269 38.460 -0.102 0.000 1.395 237 Y HN -0.196 nan 8.280 nan 0.000 0.451 238 G N 0.983 109.528 108.800 -0.426 0.000 2.740 238 G HA2 0.615 4.573 3.960 -0.002 0.000 0.296 238 G HA3 0.615 4.573 3.960 -0.002 0.000 0.296 238 G C -2.276 172.349 174.900 -0.459 0.000 1.439 238 G CA -1.074 43.645 45.100 -0.635 0.000 1.066 238 G HN 0.726 nan 8.290 nan 0.000 0.527 239 L N 1.601 122.608 121.223 -0.359 0.000 2.372 239 L HA 0.507 4.845 4.340 -0.002 0.000 0.274 239 L C -1.489 175.208 176.870 -0.289 0.000 0.988 239 L CA -0.921 53.879 54.840 -0.067 0.000 0.833 239 L CB 1.858 43.963 42.059 0.076 0.000 1.236 239 L HN 0.542 nan 8.230 nan 0.000 0.410 240 Y N 0.713 121.197 120.300 0.307 0.000 2.563 240 Y HA 0.269 4.818 4.550 -0.002 0.000 0.351 240 Y C 0.309 176.452 175.900 0.406 0.000 1.087 240 Y CA -0.509 57.752 58.100 0.267 0.000 1.272 240 Y CB 1.738 40.298 38.460 0.166 0.000 1.095 240 Y HN 0.477 nan 8.280 nan 0.000 0.620 241 S N 3.199 119.122 115.700 0.372 0.000 2.564 241 S HA 0.534 5.003 4.470 -0.002 0.000 0.278 241 S C -0.114 174.650 174.600 0.273 0.000 1.333 241 S CA -0.132 58.243 58.200 0.292 0.000 1.048 241 S CB 0.519 63.715 63.200 -0.006 0.000 0.900 241 S HN 0.446 nan 8.310 nan 0.000 0.505 242 I N 3.211 123.952 120.570 0.285 0.000 2.439 242 I HA 0.334 4.503 4.170 -0.002 0.000 0.285 242 I C -1.093 175.135 176.117 0.185 0.000 1.021 242 I CA -0.606 60.827 61.300 0.222 0.000 1.091 242 I CB 1.277 39.401 38.000 0.207 0.000 1.242 242 I HN 0.624 nan 8.210 nan 0.000 0.439 243 Y N 7.259 127.606 120.300 0.079 0.000 2.468 243 Y HA 0.682 5.230 4.550 -0.002 0.000 0.342 243 Y C -0.689 175.270 175.900 0.099 0.000 1.021 243 Y CA -0.396 57.753 58.100 0.081 0.000 1.079 243 Y CB 1.526 40.044 38.460 0.098 0.000 1.226 243 Y HN 0.618 nan 8.280 nan 0.000 0.460 244 Q N 3.595 122.993 119.800 -0.669 0.000 2.522 244 Q HA 0.724 5.063 4.340 -0.002 0.000 0.285 244 Q C -1.995 173.783 176.000 -0.370 0.000 0.982 244 Q CA -0.715 54.930 55.803 -0.264 0.000 0.805 244 Q CB 2.186 30.857 28.738 -0.111 0.000 1.457 244 Q HN 1.098 nan 8.270 nan 0.000 0.394 245 G N -0.579 108.196 108.800 -0.042 0.000 2.601 245 G HA2 0.739 4.698 3.960 -0.002 0.000 0.291 245 G HA3 0.739 4.698 3.960 -0.002 0.000 0.291 245 G C -1.232 173.657 174.900 -0.019 0.000 1.456 245 G CA -0.203 44.835 45.100 -0.103 0.000 0.804 245 G HN 1.013 nan 8.290 nan 0.000 0.499 246 G N -0.979 107.694 108.800 -0.212 0.000 2.519 246 G HA2 0.557 4.516 3.960 -0.002 0.000 0.292 246 G HA3 0.557 4.516 3.960 -0.002 0.000 0.292 246 G C -1.101 173.737 174.900 -0.102 0.000 1.507 246 G CA -0.794 44.283 45.100 -0.038 0.000 0.806 246 G HN 0.772 nan 8.290 nan 0.000 0.523 247 I N -0.131 120.327 120.570 -0.187 0.000 2.440 247 I HA 0.674 4.843 4.170 -0.002 0.000 0.294 247 I C -0.760 175.120 176.117 -0.394 0.000 0.995 247 I CA -0.515 60.726 61.300 -0.098 0.000 1.306 247 I CB 1.314 39.282 38.000 -0.054 0.000 1.407 247 I HN 0.283 nan 8.210 nan 0.000 0.501 248 F N 2.088 122.096 119.950 0.097 0.000 2.608 248 F HA 0.306 4.832 4.527 -0.002 0.000 0.309 248 F C 0.055 175.998 175.800 0.239 0.000 1.103 248 F CA -0.760 57.306 58.000 0.110 0.000 0.954 248 F CB 1.692 40.712 39.000 0.033 0.000 1.267 248 F HN 0.408 nan 8.300 nan 0.000 0.444 249 E N 3.144 123.609 120.200 0.441 0.000 2.316 249 E HA 0.531 4.879 4.350 -0.002 0.000 0.275 249 E C -1.230 175.536 176.600 0.276 0.000 1.029 249 E CA -0.090 56.554 56.400 0.408 0.000 0.871 249 E CB 0.851 30.761 29.700 0.350 0.000 1.022 249 E HN 0.455 nan 8.360 nan 0.000 0.418 250 L N 3.842 125.210 121.223 0.242 0.000 2.409 250 L HA 0.472 4.811 4.340 -0.002 0.000 0.262 250 L C -0.526 176.403 176.870 0.097 0.000 0.992 250 L CA -0.950 53.954 54.840 0.107 0.000 0.817 250 L CB 2.032 44.051 42.059 -0.066 0.000 1.350 250 L HN 0.471 nan 8.230 nan 0.000 0.411 251 K N 0.314 120.746 120.400 0.053 0.000 2.238 251 K HA 0.486 4.805 4.320 -0.002 0.000 0.239 251 K C -0.684 175.938 176.600 0.038 0.000 0.987 251 K CA -0.977 55.342 56.287 0.054 0.000 0.857 251 K CB 1.880 34.410 32.500 0.049 0.000 1.154 251 K HN 0.402 nan 8.250 nan 0.000 0.439 252 E N 1.074 121.301 120.200 0.046 0.000 2.652 252 E HA -0.185 4.164 4.350 -0.002 0.000 0.255 252 E C -0.496 176.115 176.600 0.019 0.000 0.952 252 E CA 0.744 57.165 56.400 0.036 0.000 0.947 252 E CB -0.095 29.624 29.700 0.032 0.000 0.912 252 E HN 0.702 nan 8.360 nan 0.000 0.489 253 N N 1.889 120.592 118.700 0.005 0.000 2.984 253 N HA -0.171 4.568 4.740 -0.002 0.000 0.227 253 N C -1.057 174.464 175.510 0.018 0.000 0.903 253 N CA 1.166 54.217 53.050 0.002 0.000 0.995 253 N CB -1.162 37.329 38.487 0.007 0.000 1.065 253 N HN 0.524 nan 8.380 nan 0.000 0.585 254 D N 0.744 121.153 120.400 0.014 0.000 2.368 254 D HA 0.340 4.979 4.640 -0.002 0.000 0.240 254 D C 0.655 176.972 176.300 0.027 0.000 1.169 254 D CA 0.503 54.524 54.000 0.034 0.000 0.906 254 D CB 0.589 41.390 40.800 0.002 0.000 1.187 254 D HN 0.149 nan 8.370 nan 0.000 0.435 255 R N 0.496 121.056 120.500 0.100 0.000 2.673 255 R HA 0.597 4.935 4.340 -0.002 0.000 0.281 255 R C -0.621 175.799 176.300 0.201 0.000 0.991 255 R CA -0.720 55.461 56.100 0.134 0.000 0.896 255 R CB 1.935 32.349 30.300 0.189 0.000 1.201 255 R HN 0.385 nan 8.270 nan 0.000 0.457 256 I N -0.529 120.154 120.570 0.188 0.000 2.785 256 I HA 0.775 4.944 4.170 -0.002 0.000 0.302 256 I C -0.935 175.411 176.117 0.382 0.000 1.069 256 I CA -0.980 60.427 61.300 0.179 0.000 1.045 256 I CB 1.949 39.974 38.000 0.041 0.000 1.236 256 I HN 0.657 nan 8.210 nan 0.000 0.429 257 F N 2.233 122.239 119.950 0.094 0.000 2.711 257 F HA 0.829 5.355 4.527 -0.002 0.000 0.313 257 F C -1.818 173.854 175.800 -0.214 0.000 1.141 257 F CA -1.105 56.866 58.000 -0.048 0.000 0.941 257 F CB 1.188 40.231 39.000 0.072 0.000 1.349 257 F HN 0.219 nan 8.300 nan 0.000 0.464 258 V N 1.545 121.347 119.914 -0.187 0.000 2.513 258 V HA 0.725 4.843 4.120 -0.002 0.000 0.299 258 V C -0.518 175.698 176.094 0.204 0.000 1.035 258 V CA -0.430 61.783 62.300 -0.146 0.000 0.889 258 V CB 1.332 33.011 31.823 -0.241 0.000 0.988 258 V HN 0.960 nan 8.190 nan 0.000 0.440 259 S N 3.260 119.111 115.700 0.251 0.000 2.548 259 S HA 0.916 5.385 4.470 -0.002 0.000 0.286 259 S C -0.986 173.830 174.600 0.361 0.000 1.098 259 S CA -0.299 58.104 58.200 0.337 0.000 0.930 259 S CB 1.865 65.320 63.200 0.425 0.000 1.070 259 S HN 1.435 nan 8.310 nan 0.000 0.480 260 V N 1.075 121.168 119.914 0.297 0.000 3.147 260 V HA 0.858 4.976 4.120 -0.002 0.000 0.306 260 V C -0.115 176.159 176.094 0.300 0.000 1.209 260 V CA -0.527 61.964 62.300 0.318 0.000 1.023 260 V CB 1.164 33.123 31.823 0.226 0.000 1.059 260 V HN 1.015 nan 8.190 nan 0.000 0.435 261 T N 0.090 114.844 114.554 0.332 0.000 2.824 261 T HA 0.373 4.721 4.350 -0.002 0.000 0.277 261 T C 0.395 175.264 174.700 0.282 0.000 0.975 261 T CA 0.033 62.287 62.100 0.257 0.000 0.966 261 T CB 0.084 69.061 68.868 0.181 0.000 1.054 261 T HN 1.208 nan 8.240 nan 0.000 0.533 262 N N 1.537 120.371 118.700 0.223 0.000 2.718 262 N HA -0.209 4.529 4.740 -0.002 0.000 0.268 262 N C 1.020 176.584 175.510 0.091 0.000 0.965 262 N CA 0.999 54.170 53.050 0.202 0.000 0.817 262 N CB -0.747 37.757 38.487 0.028 0.000 0.914 262 N HN 0.934 nan 8.380 nan 0.000 0.558 263 E N -0.002 120.279 120.200 0.135 0.000 2.209 263 E HA -0.241 4.108 4.350 -0.002 0.000 0.196 263 E C 1.569 178.153 176.600 -0.026 0.000 0.993 263 E CA 1.419 57.814 56.400 -0.009 0.000 0.819 263 E CB -0.394 29.304 29.700 -0.003 0.000 0.745 263 E HN 0.717 nan 8.360 nan 0.000 0.477 264 H N 0.822 119.854 119.070 -0.063 0.000 2.561 264 H HA 0.033 4.588 4.556 -0.002 0.000 0.278 264 H C 1.510 176.805 175.328 -0.056 0.000 1.014 264 H CA 0.655 56.666 56.048 -0.062 0.000 1.211 264 H CB -0.206 29.527 29.762 -0.047 0.000 1.365 264 H HN 0.276 nan 8.280 nan 0.000 0.594 265 L N 0.837 121.803 121.223 -0.429 0.000 2.640 265 L HA 0.237 4.576 4.340 -0.002 0.000 0.230 265 L C 0.685 177.415 176.870 -0.234 0.000 1.123 265 L CA -0.123 54.546 54.840 -0.285 0.000 0.900 265 L CB 0.365 42.272 42.059 -0.254 0.000 1.146 265 L HN 0.057 nan 8.230 nan 0.000 0.484 266 I N 0.549 120.907 120.570 -0.354 0.000 2.638 266 I HA 0.034 4.202 4.170 -0.002 0.000 0.286 266 I C -0.082 175.885 176.117 -0.249 0.000 1.088 266 I CA 0.250 61.299 61.300 -0.419 0.000 1.397 266 I CB 0.852 38.588 38.000 -0.440 0.000 1.414 266 I HN -0.025 nan 8.210 nan 0.000 0.566 267 D N 6.669 126.939 120.400 -0.217 0.000 2.441 267 D HA 0.202 4.841 4.640 -0.002 0.000 0.231 267 D C 0.233 176.530 176.300 -0.004 0.000 1.073 267 D CA -0.475 53.445 54.000 -0.133 0.000 0.850 267 D CB 1.181 41.825 40.800 -0.260 0.000 1.062 267 D HN 0.255 nan 8.370 nan 0.000 0.524 268 M N 1.754 121.343 119.600 -0.018 0.000 2.581 268 M HA 0.090 4.568 4.480 -0.002 0.000 0.224 268 M C -0.196 176.159 176.300 0.092 0.000 1.171 268 M CA -0.155 55.163 55.300 0.031 0.000 0.993 268 M CB -0.679 31.897 32.600 -0.039 0.000 1.685 268 M HN 0.221 nan 8.290 nan 0.000 0.479 269 D N 1.137 121.583 120.400 0.077 0.000 2.449 269 D HA -0.072 4.567 4.640 -0.002 0.000 0.236 269 D C 1.637 177.982 176.300 0.075 0.000 1.149 269 D CA 0.363 54.377 54.000 0.024 0.000 0.878 269 D CB 0.528 41.318 40.800 -0.017 0.000 1.198 269 D HN 0.465 nan 8.370 nan 0.000 0.446 270 H N 0.899 120.010 119.070 0.067 0.000 2.456 270 H HA -0.072 4.482 4.556 -0.002 0.000 0.296 270 H C 0.528 175.960 175.328 0.174 0.000 1.079 270 H CA 0.970 57.054 56.048 0.060 0.000 1.322 270 H CB 0.273 29.847 29.762 -0.312 0.000 1.388 270 H HN 0.357 nan 8.280 nan 0.000 0.538 271 E N 1.047 121.254 120.200 0.011 0.000 2.371 271 E HA 0.138 4.487 4.350 -0.002 0.000 0.194 271 E C 2.211 179.014 176.600 0.340 0.000 1.012 271 E CA 0.737 57.249 56.400 0.188 0.000 0.860 271 E CB 0.240 29.956 29.700 0.026 0.000 0.811 271 E HN 0.600 nan 8.360 nan 0.000 0.502 272 A N 0.199 123.197 122.820 0.297 0.000 1.924 272 A HA 0.182 4.500 4.320 -0.002 0.000 0.211 272 A C 1.036 178.801 177.584 0.303 0.000 1.198 272 A CA 0.234 52.439 52.037 0.279 0.000 0.657 272 A CB 0.464 19.685 19.000 0.367 0.000 0.852 272 A HN 0.092 nan 8.150 nan 0.000 0.454 273 S N -0.206 115.718 115.700 0.373 0.000 2.561 273 S HA 0.685 5.153 4.470 -0.002 0.000 0.303 273 S C -0.821 174.112 174.600 0.555 0.000 1.110 273 S CA -0.581 57.803 58.200 0.307 0.000 1.034 273 S CB 0.921 64.301 63.200 0.300 0.000 1.010 273 S HN 0.473 nan 8.310 nan 0.000 0.482 274 F N 0.582 120.752 119.950 0.366 0.000 2.869 274 F HA 0.931 5.456 4.527 -0.002 0.000 0.325 274 F C -1.347 174.312 175.800 -0.234 0.000 1.184 274 F CA -1.521 56.521 58.000 0.069 0.000 0.951 274 F CB 0.972 40.049 39.000 0.128 0.000 1.421 274 F HN 0.444 nan 8.300 nan 0.000 0.501 275 F N 0.015 119.660 119.950 -0.509 0.000 2.672 275 F HA 0.773 5.298 4.527 -0.003 0.000 0.311 275 F C -0.833 174.552 175.800 -0.692 0.000 1.113 275 F CA -0.708 56.846 58.000 -0.744 0.000 0.996 275 F CB 1.710 39.892 39.000 -1.364 0.000 1.286 275 F HN 1.078 nan 8.300 nan 0.000 0.441 276 G N 1.798 109.812 108.800 -1.310 0.000 2.506 276 G HA2 0.898 4.856 3.960 -0.002 0.000 0.292 276 G HA3 0.898 4.856 3.960 -0.002 0.000 0.292 276 G C -2.394 171.835 174.900 -1.119 0.000 1.425 276 G CA -0.195 44.222 45.100 -1.138 0.000 0.788 276 G HN 1.643 nan 8.290 nan 0.000 0.490 277 A N -0.964 121.592 122.820 -0.441 0.000 2.597 277 A HA 0.944 5.263 4.320 -0.002 0.000 0.292 277 A C -1.507 176.209 177.584 0.219 0.000 1.057 277 A CA -0.342 51.599 52.037 -0.160 0.000 0.674 277 A CB 1.134 19.977 19.000 -0.262 0.000 1.278 277 A HN 2.301 nan 8.150 nan 0.000 0.416 278 F N -0.476 119.661 119.950 0.312 0.000 2.641 278 F HA 0.773 5.298 4.527 -0.002 0.000 0.308 278 F C -1.144 174.706 175.800 0.085 0.000 1.105 278 F CA -1.294 56.846 58.000 0.234 0.000 0.964 278 F CB 0.490 39.641 39.000 0.251 0.000 1.294 278 F HN 0.572 nan 8.300 nan 0.000 0.442 279 L N 2.360 123.640 121.223 0.095 0.000 2.479 279 L HA 0.551 4.889 4.340 -0.002 0.000 0.270 279 L C 0.459 177.415 176.870 0.143 0.000 1.236 279 L CA 0.480 55.177 54.840 -0.238 0.000 0.823 279 L CB 1.190 43.116 42.059 -0.222 0.000 1.098 279 L HN 0.833 nan 8.230 nan 0.000 0.500 280 V N -1.114 118.838 119.914 0.064 0.000 6.588 280 V HA 1.017 5.136 4.120 -0.002 0.000 0.141 280 V C 0.512 176.695 176.094 0.150 0.000 1.365 280 V CA -0.003 62.414 62.300 0.195 0.000 1.050 280 V CB -0.116 31.846 31.823 0.230 0.000 2.186 280 V HN 1.366 nan 8.190 nan 0.000 0.316 281 G N 0.000 108.937 108.800 0.228 0.000 5.446 281 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 281 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 281 G CA 0.000 45.222 45.100 0.203 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925