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_D 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 0.000 176.033 176.000 0.055 0.000 1.003 120 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 120 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 121 R N -0.334 120.200 120.500 0.056 0.000 2.734 121 R HA 0.389 4.187 4.340 -0.904 0.000 0.266 121 R C -0.429 175.935 176.300 0.107 0.000 1.044 121 R CA 0.378 56.523 56.100 0.074 0.000 1.128 121 R CB 0.581 30.922 30.300 0.069 0.000 1.010 121 R HN -0.111 nan 8.270 nan 0.000 0.461 122 V N 1.637 121.626 119.914 0.124 0.000 2.385 122 V HA 0.695 4.272 4.120 -0.904 0.000 0.277 122 V C -0.510 175.710 176.094 0.210 0.000 1.012 122 V CA -0.365 62.018 62.300 0.138 0.000 0.832 122 V CB 0.816 32.695 31.823 0.094 0.000 1.028 122 V HN 0.941 nan 8.190 nan 0.000 0.436 123 A N 3.492 126.462 122.820 0.249 0.000 2.581 123 A HA 1.082 4.859 4.320 -0.904 0.000 0.290 123 A C -0.915 176.682 177.584 0.022 0.000 1.119 123 A CA -0.126 52.089 52.037 0.296 0.000 0.670 123 A CB 2.044 21.320 19.000 0.460 0.000 1.280 123 A HN 1.884 nan 8.150 nan 0.000 0.425 124 A N -0.310 122.369 122.820 -0.236 0.000 2.599 124 A HA 0.745 4.522 4.320 -0.904 0.000 0.294 124 A C -1.338 175.905 177.584 -0.568 0.000 1.055 124 A CA 0.093 51.666 52.037 -0.773 0.000 0.683 124 A CB 0.988 19.699 19.000 -0.482 0.000 1.278 124 A HN 2.311 nan 8.150 nan 0.000 0.412 125 H N 0.540 119.158 119.070 -0.754 0.000 3.083 125 H HA 0.665 4.674 4.556 -0.912 0.000 0.339 125 H C -1.195 173.999 175.328 -0.224 0.000 1.020 125 H CA -0.445 55.435 56.048 -0.280 0.000 1.360 125 H CB 0.962 30.751 29.762 0.045 0.000 1.811 125 H HN 0.947 nan 8.280 nan 0.000 0.493 126 I N 2.432 122.773 120.570 -0.383 0.000 2.647 126 I HA 0.621 4.249 4.170 -0.904 0.000 0.295 126 I C -0.618 175.468 176.117 -0.053 0.000 1.078 126 I CA -0.831 60.395 61.300 -0.124 0.000 1.048 126 I CB 2.177 40.116 38.000 -0.102 0.000 1.239 126 I HN 0.664 nan 8.210 nan 0.000 0.421 127 T N 1.270 115.975 114.554 0.253 0.000 2.905 127 T HA 0.679 4.486 4.350 -0.904 0.000 0.283 127 T C 0.290 175.372 174.700 0.636 0.000 1.031 127 T CA -0.467 61.914 62.100 0.469 0.000 1.002 127 T CB 1.536 70.780 68.868 0.627 0.000 1.200 127 T HN 0.973 nan 8.240 nan 0.000 0.560 128 G N 1.649 110.843 108.800 0.656 0.000 2.364 128 G HA2 0.473 3.891 3.960 -0.904 0.000 0.267 128 G HA3 0.473 3.891 3.960 -0.904 0.000 0.267 128 G C 0.570 175.686 174.900 0.360 0.000 1.233 128 G CA -0.092 45.293 45.100 0.474 0.000 0.885 128 G HN 1.052 nan 8.290 nan 0.000 0.490 129 T N -0.038 114.673 114.554 0.262 0.000 2.885 129 T HA 0.369 4.177 4.350 -0.904 0.000 0.356 129 T C 1.193 175.995 174.700 0.170 0.000 1.137 129 T CA 0.476 62.708 62.100 0.221 0.000 1.014 129 T CB 0.698 69.660 68.868 0.156 0.000 1.410 129 T HN 1.145 nan 8.240 nan 0.000 0.532 130 R N -1.294 119.284 120.500 0.131 0.000 2.559 130 R HA -0.010 3.788 4.340 -0.904 0.000 0.370 130 R C 0.374 176.738 176.300 0.108 0.000 0.313 130 R CA 1.265 57.423 56.100 0.098 0.000 1.423 130 R CB -1.504 28.847 30.300 0.085 0.000 1.802 130 R HN 2.245 nan 8.270 nan 0.000 0.241 131 G N 0.341 109.232 108.800 0.152 0.000 2.362 131 G HA2 0.078 3.496 3.960 -0.904 0.000 0.656 131 G HA3 0.078 3.496 3.960 -0.904 0.000 0.656 131 G C -1.374 173.658 174.900 0.221 0.000 1.376 131 G CA -0.234 44.958 45.100 0.153 0.000 0.971 131 G HN 0.484 nan 8.290 nan 0.000 0.636 132 R N 0.024 120.664 120.500 0.233 0.000 2.490 132 R HA 0.667 4.464 4.340 -0.904 0.000 0.278 132 R C 0.634 176.974 176.300 0.066 0.000 1.069 132 R CA 0.132 56.382 56.100 0.250 0.000 1.080 132 R CB 0.676 31.153 30.300 0.294 0.000 1.030 132 R HN 0.610 nan 8.270 nan 0.000 0.491 133 S N 2.282 117.958 115.700 -0.040 0.000 2.576 133 S HA -0.022 3.906 4.470 -0.904 0.000 0.272 133 S C 0.201 174.805 174.600 0.007 0.000 1.352 133 S CA -0.616 57.577 58.200 -0.013 0.000 1.021 133 S CB 0.260 63.436 63.200 -0.041 0.000 0.887 133 S HN 0.671 nan 8.310 nan 0.000 0.542 134 N N 1.825 120.533 118.700 0.014 0.000 2.292 134 N HA 0.036 4.233 4.740 -0.904 0.000 0.242 134 N C 0.340 175.854 175.510 0.007 0.000 1.243 134 N CA 0.548 53.605 53.050 0.012 0.000 0.851 134 N CB 0.312 38.804 38.487 0.009 0.000 1.093 134 N HN 0.836 nan 8.380 nan 0.000 0.450 147 L N 1.843 122.896 121.223 -0.283 0.000 2.466 147 L HA 0.593 4.391 4.340 -0.904 0.000 0.257 147 L C 1.546 178.275 176.870 -0.236 0.000 1.189 147 L CA 1.059 55.709 54.840 -0.317 0.000 0.813 147 L CB 0.772 42.437 42.059 -0.657 0.000 1.118 147 L HN 1.855 nan 8.230 nan 0.000 0.471 148 G N 1.550 110.303 108.800 -0.079 0.000 2.569 148 G HA2 -0.282 3.135 3.960 -0.904 0.000 0.259 148 G HA3 -0.282 3.135 3.960 -0.904 0.000 0.259 148 G C -0.360 174.583 174.900 0.072 0.000 1.263 148 G CA -0.215 44.949 45.100 0.106 0.000 0.928 148 G HN 0.636 nan 8.290 nan 0.000 0.572 149 R N -0.091 120.476 120.500 0.112 0.000 2.502 149 R HA 0.449 4.247 4.340 -0.904 0.000 0.300 149 R C 0.082 176.424 176.300 0.072 0.000 0.984 149 R CA -0.700 55.434 56.100 0.057 0.000 0.882 149 R CB 1.679 32.001 30.300 0.037 0.000 1.180 149 R HN 0.734 nan 8.270 nan 0.000 0.444 150 K N 3.504 123.934 120.400 0.050 0.000 2.484 150 K HA 0.057 3.835 4.320 -0.904 0.000 0.280 150 K C -0.527 176.054 176.600 -0.032 0.000 1.013 150 K CA 0.263 56.593 56.287 0.071 0.000 1.029 150 K CB 0.433 32.886 32.500 -0.079 0.000 0.902 150 K HN 0.489 nan 8.250 nan 0.000 0.481 151 I N 4.951 125.485 120.570 -0.060 0.000 2.312 151 I HA 0.043 3.671 4.170 -0.904 0.000 0.291 151 I C 0.356 176.240 176.117 -0.387 0.000 1.031 151 I CA -0.450 60.648 61.300 -0.338 0.000 1.293 151 I CB 0.916 38.537 38.000 -0.633 0.000 1.403 151 I HN 0.799 nan 8.210 nan 0.000 0.484 152 N N 2.031 120.530 118.700 -0.335 0.000 2.171 152 N HA -0.056 4.141 4.740 -0.904 0.000 0.212 152 N C 0.775 176.161 175.510 -0.207 0.000 1.184 152 N CA -0.201 52.728 53.050 -0.203 0.000 0.888 152 N CB 0.189 38.614 38.487 -0.104 0.000 1.038 152 N HN 0.416 nan 8.380 nan 0.000 0.517 153 S N -1.040 114.449 115.700 -0.351 0.000 2.650 153 S HA 0.114 4.041 4.470 -0.904 0.000 0.219 153 S C 0.169 174.728 174.600 -0.068 0.000 0.960 153 S CA -0.751 57.331 58.200 -0.198 0.000 0.925 153 S CB -0.840 62.244 63.200 -0.194 0.000 0.775 153 S HN 0.334 nan 8.310 nan 0.000 0.525 154 W N 2.652 124.003 121.300 0.085 0.000 2.073 154 W HA 0.202 4.328 4.660 -0.890 0.000 0.358 154 W C 0.984 177.561 176.519 0.098 0.000 1.321 154 W CA -0.868 56.545 57.345 0.114 0.000 1.317 154 W CB 0.330 29.880 29.460 0.151 0.000 1.226 154 W HN 0.089 nan 8.180 nan 0.000 0.622 155 E N 0.037 120.463 120.200 0.376 0.000 2.349 155 E HA 0.085 3.893 4.350 -0.904 0.000 0.262 155 E C 0.499 177.204 176.600 0.174 0.000 1.088 155 E CA 0.154 56.682 56.400 0.214 0.000 0.899 155 E CB 1.226 31.021 29.700 0.158 0.000 1.044 155 E HN 0.463 nan 8.360 nan 0.000 0.420 156 S N -1.153 114.619 115.700 0.120 0.000 2.787 156 S HA 0.096 4.023 4.470 -0.904 0.000 0.255 156 S C 0.200 174.845 174.600 0.074 0.000 1.051 156 S CA -0.579 57.684 58.200 0.104 0.000 1.124 156 S CB 0.329 63.595 63.200 0.110 0.000 1.104 156 S HN 0.360 nan 8.310 nan 0.000 0.623 157 S N 1.032 116.766 115.700 0.058 0.000 2.600 157 S HA 0.659 4.587 4.470 -0.904 0.000 0.300 157 S C -0.409 174.207 174.600 0.028 0.000 1.087 157 S CA -0.908 57.317 58.200 0.043 0.000 0.965 157 S CB 1.625 64.846 63.200 0.035 0.000 1.089 157 S HN 0.229 nan 8.310 nan 0.000 0.496 158 R N 0.878 121.401 120.500 0.038 0.000 2.679 158 R HA 0.395 4.192 4.340 -0.904 0.000 0.268 158 R C 0.261 176.552 176.300 -0.015 0.000 1.044 158 R CA 0.557 56.683 56.100 0.043 0.000 1.105 158 R CB 0.592 30.927 30.300 0.059 0.000 0.989 158 R HN 1.041 nan 8.270 nan 0.000 0.447 159 S N 0.238 115.905 115.700 -0.055 0.000 2.800 159 S HA 0.344 4.272 4.470 -0.904 0.000 0.293 159 S C 0.533 175.073 174.600 -0.100 0.000 1.209 159 S CA -0.326 57.787 58.200 -0.145 0.000 0.884 159 S CB 1.121 64.079 63.200 -0.404 0.000 1.244 159 S HN 0.506 nan 8.310 nan 0.000 0.540 160 G N -0.303 108.452 108.800 -0.075 0.000 3.088 160 G HA2 0.325 3.743 3.960 -0.904 0.000 0.212 160 G HA3 0.325 3.743 3.960 -0.904 0.000 0.212 160 G C 0.461 175.456 174.900 0.158 0.000 1.173 160 G CA 0.509 45.650 45.100 0.068 0.000 0.779 160 G HN 1.074 nan 8.290 nan 0.000 0.540 161 H N -2.072 117.030 119.070 0.054 0.000 3.233 161 H HA 0.435 4.447 4.556 -0.908 0.000 0.252 161 H C 0.104 175.583 175.328 0.251 0.000 1.175 161 H CA -0.028 56.093 56.048 0.122 0.000 1.018 161 H CB -0.042 29.795 29.762 0.126 0.000 2.006 161 H HN 0.208 nan 8.280 nan 0.000 0.714 162 S N 0.220 115.977 115.700 0.095 0.000 2.552 162 S HA 0.639 4.567 4.470 -0.904 0.000 0.272 162 S C -1.191 173.555 174.600 0.243 0.000 1.150 162 S CA -0.759 57.566 58.200 0.209 0.000 0.849 162 S CB 1.960 65.210 63.200 0.084 0.000 1.113 162 S HN 0.502 nan 8.310 nan 0.000 0.458 163 F N -0.587 119.401 119.950 0.062 0.000 2.741 163 F HA 0.902 4.888 4.527 -0.903 0.000 0.313 163 F C -2.604 173.219 175.800 0.040 0.000 1.153 163 F CA -1.502 56.519 58.000 0.036 0.000 0.931 163 F CB 0.820 39.838 39.000 0.029 0.000 1.335 163 F HN 0.577 nan 8.300 nan 0.000 0.460 164 L N 2.112 123.353 121.223 0.030 0.000 2.541 164 L HA 0.529 4.326 4.340 -0.904 0.000 0.266 164 L C -0.714 176.228 176.870 0.121 0.000 0.966 164 L CA -0.400 54.398 54.840 -0.070 0.000 0.871 164 L CB 1.925 43.969 42.059 -0.025 0.000 1.232 164 L HN 0.833 nan 8.230 nan 0.000 0.408 165 S N 3.334 119.125 115.700 0.152 0.000 2.566 165 S HA 0.441 4.369 4.470 -0.904 0.000 0.324 165 S C 0.363 175.011 174.600 0.081 0.000 1.081 165 S CA -0.387 57.926 58.200 0.188 0.000 1.105 165 S CB 0.238 63.624 63.200 0.310 0.000 0.981 165 S HN 0.707 nan 8.310 nan 0.000 0.464 166 N N 1.914 120.645 118.700 0.051 0.000 2.735 166 N HA -0.167 4.031 4.740 -0.904 0.000 0.248 166 N C -1.200 174.051 175.510 -0.433 0.000 1.083 166 N CA 0.958 53.995 53.050 -0.022 0.000 0.703 166 N CB -1.078 37.452 38.487 0.071 0.000 1.005 166 N HN 0.574 nan 8.380 nan 0.000 0.550 167 L N -0.357 120.580 121.223 -0.478 0.000 2.622 167 L HA 0.464 4.261 4.340 -0.904 0.000 0.258 167 L C -0.165 176.601 176.870 -0.174 0.000 0.996 167 L CA -0.738 53.732 54.840 -0.616 0.000 0.858 167 L CB 1.967 43.849 42.059 -0.294 0.000 1.449 167 L HN 0.246 nan 8.230 nan 0.000 0.411 168 H N 0.548 119.577 119.070 -0.069 0.000 3.008 168 H HA 0.625 4.641 4.556 -0.901 0.000 0.354 168 H C -1.947 173.411 175.328 0.050 0.000 1.252 168 H CA -0.990 55.091 56.048 0.054 0.000 1.117 168 H CB 2.017 31.888 29.762 0.181 0.000 1.857 168 H HN 0.467 nan 8.280 nan 0.000 0.547 169 L N 1.678 123.035 121.223 0.222 0.000 2.309 169 L HA 0.529 4.326 4.340 -0.904 0.000 0.282 169 L C -0.396 176.625 176.870 0.252 0.000 1.036 169 L CA -0.337 54.605 54.840 0.170 0.000 0.806 169 L CB 1.076 43.231 42.059 0.159 0.000 1.220 169 L HN 0.733 nan 8.230 nan 0.000 0.429 170 R N 3.324 123.942 120.500 0.196 0.000 2.810 170 R HA 0.362 4.160 4.340 -0.904 0.000 0.280 170 R C -0.788 175.580 176.300 0.113 0.000 1.517 170 R CA -0.397 55.808 56.100 0.175 0.000 1.063 170 R CB -0.314 30.114 30.300 0.214 0.000 1.275 170 R HN 0.736 nan 8.270 nan 0.000 0.464 171 N N 2.567 121.323 118.700 0.093 0.000 2.780 171 N HA -0.179 4.018 4.740 -0.904 0.000 0.248 171 N C 0.519 176.074 175.510 0.074 0.000 1.102 171 N CA 1.208 54.288 53.050 0.050 0.000 0.697 171 N CB -0.942 37.545 38.487 0.000 0.000 1.028 171 N HN 1.026 nan 8.380 nan 0.000 0.554 172 G N -1.194 107.704 108.800 0.164 0.000 2.162 172 G HA2 -0.336 3.082 3.960 -0.904 0.000 0.260 172 G HA3 -0.336 3.082 3.960 -0.904 0.000 0.260 172 G C -0.327 174.809 174.900 0.395 0.000 0.976 172 G CA 0.680 45.955 45.100 0.292 0.000 0.655 172 G HN 0.579 nan 8.290 nan 0.000 0.533 173 E N -0.376 119.992 120.200 0.280 0.000 2.199 173 E HA 0.617 4.424 4.350 -0.904 0.000 0.269 173 E C -0.054 176.669 176.600 0.205 0.000 0.899 173 E CA -0.939 55.645 56.400 0.306 0.000 0.772 173 E CB 1.909 31.750 29.700 0.234 0.000 1.155 173 E HN 0.206 nan 8.360 nan 0.000 0.408 174 L N 2.865 124.205 121.223 0.197 0.000 2.313 174 L HA 0.194 3.991 4.340 -0.904 0.000 0.282 174 L C -0.575 176.232 176.870 -0.105 0.000 1.092 174 L CA -0.590 54.230 54.840 -0.034 0.000 0.831 174 L CB 0.733 42.674 42.059 -0.196 0.000 1.159 174 L HN 0.288 nan 8.230 nan 0.000 0.442 175 V N 5.336 125.096 119.914 -0.256 0.000 2.370 175 V HA 0.276 3.853 4.120 -0.904 0.000 0.279 175 V C 0.484 176.474 176.094 -0.173 0.000 1.029 175 V CA -0.665 61.466 62.300 -0.281 0.000 0.870 175 V CB 1.409 32.853 31.823 -0.632 0.000 0.984 175 V HN 0.405 nan 8.190 nan 0.000 0.451 176 I N 4.726 125.235 120.570 -0.102 0.000 2.575 176 I HA 0.241 3.868 4.170 -0.904 0.000 0.285 176 I C 1.199 177.443 176.117 0.211 0.000 1.085 176 I CA 0.461 61.712 61.300 -0.081 0.000 1.403 176 I CB 0.446 38.308 38.000 -0.229 0.000 1.409 176 I HN 0.748 nan 8.210 nan 0.000 0.557 177 H N 2.527 121.612 119.070 0.025 0.000 2.501 177 H HA 0.273 4.288 4.556 -0.902 0.000 0.281 177 H C 0.031 175.413 175.328 0.090 0.000 0.988 177 H CA -0.148 55.944 56.048 0.072 0.000 1.232 177 H CB 1.285 31.110 29.762 0.104 0.000 1.455 177 H HN 0.518 nan 8.280 nan 0.000 0.501 178 E N 2.073 122.440 120.200 0.277 0.000 2.183 178 E HA 0.173 3.981 4.350 -0.904 0.000 0.271 178 E C -0.593 176.156 176.600 0.248 0.000 0.919 178 E CA -0.509 56.020 56.400 0.214 0.000 0.781 178 E CB 2.570 32.379 29.700 0.181 0.000 1.140 178 E HN 0.102 nan 8.360 nan 0.000 0.402 179 K N 1.280 121.771 120.400 0.152 0.000 2.295 179 K HA 0.406 4.184 4.320 -0.904 0.000 0.270 179 K C 0.001 176.656 176.600 0.091 0.000 1.011 179 K CA 0.337 56.704 56.287 0.133 0.000 0.953 179 K CB 0.762 33.295 32.500 0.056 0.000 0.956 179 K HN 0.771 nan 8.250 nan 0.000 0.477 180 G N 1.729 110.582 108.800 0.089 0.000 2.368 180 G HA2 0.104 3.521 3.960 -0.904 0.000 0.302 180 G HA3 0.104 3.521 3.960 -0.904 0.000 0.302 180 G C -1.643 173.261 174.900 0.006 0.000 1.329 180 G CA -1.026 43.974 45.100 -0.166 0.000 0.935 180 G HN 0.305 nan 8.290 nan 0.000 0.590 181 F N 0.517 120.475 119.950 0.013 0.000 2.438 181 F HA 0.620 4.603 4.527 -0.907 0.000 0.356 181 F C 0.125 175.884 175.800 -0.068 0.000 1.099 181 F CA -0.629 57.393 58.000 0.037 0.000 1.185 181 F CB 0.531 39.528 39.000 -0.005 0.000 1.115 181 F HN 0.314 nan 8.300 nan 0.000 0.526 182 Y N 2.365 122.772 120.300 0.179 0.000 2.350 182 Y HA 0.275 4.276 4.550 -0.914 0.000 0.338 182 Y C -0.609 175.270 175.900 -0.034 0.000 0.961 182 Y CA -1.215 56.906 58.100 0.035 0.000 1.100 182 Y CB 1.356 39.823 38.460 0.011 0.000 1.179 182 Y HN 0.519 nan 8.280 nan 0.000 0.454 183 Y N 5.132 125.283 120.300 -0.249 0.000 2.436 183 Y HA 0.526 4.548 4.550 -0.880 0.000 0.343 183 Y C -0.868 174.964 175.900 -0.114 0.000 1.008 183 Y CA -0.640 57.291 58.100 -0.280 0.000 1.241 183 Y CB 0.137 38.170 38.460 -0.712 0.000 1.153 183 Y HN 0.476 nan 8.280 nan 0.000 0.521 184 I N 8.420 128.723 120.570 -0.445 0.000 2.441 184 I HA 0.355 3.983 4.170 -0.904 0.000 0.295 184 I C -1.100 174.806 176.117 -0.352 0.000 0.994 184 I CA -0.888 60.232 61.300 -0.301 0.000 1.144 184 I CB 1.200 39.115 38.000 -0.142 0.000 1.314 184 I HN 0.628 nan 8.210 nan 0.000 0.445 185 Y N 3.041 123.224 120.300 -0.195 0.000 2.625 185 Y HA 0.838 4.761 4.550 -1.046 0.000 0.338 185 Y C -0.749 175.108 175.900 -0.072 0.000 1.123 185 Y CA -1.271 56.699 58.100 -0.217 0.000 1.046 185 Y CB 1.708 40.139 38.460 -0.048 0.000 1.299 185 Y HN 0.456 nan 8.280 nan 0.000 0.464 186 S N 1.102 116.716 115.700 -0.142 0.000 2.542 186 S HA 0.425 4.352 4.470 -0.904 0.000 0.276 186 S C -2.063 172.351 174.600 -0.309 0.000 1.148 186 S CA -0.599 57.504 58.200 -0.162 0.000 0.886 186 S CB 1.819 64.917 63.200 -0.169 0.000 1.109 186 S HN 1.010 nan 8.310 nan 0.000 0.458 187 Q N 1.763 121.292 119.800 -0.452 0.000 2.365 187 Q HA 0.744 4.542 4.340 -0.904 0.000 0.269 187 Q C -1.243 174.628 176.000 -0.216 0.000 1.061 187 Q CA -0.550 55.014 55.803 -0.398 0.000 0.816 187 Q CB 1.910 30.119 28.738 -0.880 0.000 1.325 187 Q HN 0.792 nan 8.270 nan 0.000 0.446 188 T N 0.987 115.550 114.554 0.017 0.000 3.011 188 T HA 0.280 4.088 4.350 -0.904 0.000 0.303 188 T C -1.460 173.357 174.700 0.196 0.000 0.997 188 T CA -0.593 61.564 62.100 0.095 0.000 1.007 188 T CB 0.718 69.638 68.868 0.087 0.000 1.017 188 T HN 0.511 nan 8.240 nan 0.000 0.443 189 Y N 3.984 124.277 120.300 -0.012 0.000 2.452 189 Y HA 0.562 4.570 4.550 -0.904 0.000 0.348 189 Y C -1.261 174.587 175.900 -0.088 0.000 0.985 189 Y CA -2.190 55.934 58.100 0.041 0.000 1.214 189 Y CB 0.064 38.559 38.460 0.058 0.000 1.136 189 Y HN 0.686 nan 8.280 nan 0.000 0.523 190 F N 6.401 126.503 119.950 0.254 0.000 2.391 190 F HA 0.448 4.422 4.527 -0.921 0.000 0.359 190 F C 0.290 176.055 175.800 -0.058 0.000 1.122 190 F CA -0.382 57.686 58.000 0.114 0.000 1.120 190 F CB 0.917 40.053 39.000 0.226 0.000 1.142 190 F HN 0.386 nan 8.300 nan 0.000 0.483 191 R N 5.652 126.068 120.500 -0.140 0.000 2.500 191 R HA 0.533 4.330 4.340 -0.904 0.000 0.299 191 R C -2.012 174.252 176.300 -0.059 0.000 1.038 191 R CA -0.512 55.398 56.100 -0.317 0.000 0.903 191 R CB 0.645 30.498 30.300 -0.746 0.000 1.177 191 R HN 0.492 nan 8.270 nan 0.000 0.455 192 F N 0.557 120.527 119.950 0.034 0.000 2.576 192 F HA 0.452 4.435 4.527 -0.907 0.000 0.313 192 F C -0.760 175.111 175.800 0.119 0.000 1.078 192 F CA -1.074 56.955 58.000 0.049 0.000 0.921 192 F CB 2.137 41.168 39.000 0.052 0.000 1.232 192 F HN 0.443 nan 8.300 nan 0.000 0.459 193 Q N 2.504 122.514 119.800 0.351 0.000 2.842 193 Q HA 0.222 4.019 4.340 -0.904 0.000 0.323 193 Q C -0.656 175.529 176.000 0.310 0.000 1.111 193 Q CA -0.501 55.475 55.803 0.289 0.000 1.047 193 Q CB 0.400 29.212 28.738 0.124 0.000 1.280 193 Q HN 0.575 nan 8.270 nan 0.000 0.475 194 E N 0.900 121.372 120.200 0.454 0.000 2.408 194 E HA 0.043 3.851 4.350 -0.904 0.000 0.259 194 E C -0.600 176.097 176.600 0.161 0.000 1.110 194 E CA 0.209 56.757 56.400 0.247 0.000 0.929 194 E CB 0.946 30.753 29.700 0.180 0.000 0.971 194 E HN 0.347 nan 8.360 nan 0.000 0.438 195 E N 0.685 120.938 120.200 0.087 0.000 2.224 195 E HA 0.243 4.051 4.350 -0.904 0.000 0.265 195 E C -1.015 175.606 176.600 0.036 0.000 0.878 195 E CA -0.823 55.615 56.400 0.064 0.000 0.759 195 E CB 0.634 30.365 29.700 0.051 0.000 1.164 195 E HN 0.270 nan 8.360 nan 0.000 0.414 196 I N 2.375 122.967 120.570 0.037 0.000 2.818 196 I HA 0.062 3.689 4.170 -0.904 0.000 0.285 196 I C 0.127 176.252 176.117 0.014 0.000 1.160 196 I CA 0.193 61.506 61.300 0.022 0.000 1.370 196 I CB -0.533 37.485 38.000 0.030 0.000 1.440 196 I HN 0.207 nan 8.210 nan 0.000 0.555 197 K N 5.272 125.672 120.400 0.000 0.000 2.322 197 K HA 0.163 3.941 4.320 -0.904 0.000 0.283 197 K C 0.687 177.288 176.600 0.002 0.000 1.042 197 K CA -0.328 55.959 56.287 -0.001 0.000 0.958 197 K CB 1.173 33.665 32.500 -0.013 0.000 0.984 197 K HN 0.521 nan 8.250 nan 0.000 0.473 198 E N 1.464 121.667 120.200 0.005 0.000 1.997 198 E HA -0.230 3.578 4.350 -0.904 0.000 0.201 198 E C 0.805 177.410 176.600 0.008 0.000 1.011 198 E CA 1.348 57.753 56.400 0.008 0.000 0.847 198 E CB -0.120 29.585 29.700 0.009 0.000 0.787 198 E HN 0.434 nan 8.360 nan 0.000 0.472 199 N N 0.510 119.213 118.700 0.004 0.000 2.843 199 N HA 0.034 4.231 4.740 -0.904 0.000 0.284 199 N C -1.464 174.048 175.510 0.002 0.000 1.274 199 N CA 0.167 53.220 53.050 0.005 0.000 1.045 199 N CB 0.123 38.611 38.487 0.003 0.000 1.370 199 N HN 0.073 nan 8.380 nan 0.000 0.525 200 T N -1.405 113.151 114.554 0.002 0.000 2.802 200 T HA 0.289 4.096 4.350 -0.904 0.000 0.311 200 T C -1.338 173.362 174.700 0.000 0.000 1.405 200 T CA -0.812 61.286 62.100 -0.003 0.000 1.016 200 T CB 0.797 69.656 68.868 -0.014 0.000 1.352 200 T HN 0.030 nan 8.240 nan 0.000 0.498 201 K N 2.170 122.568 120.400 -0.002 0.000 2.185 201 K HA 0.402 4.179 4.320 -0.904 0.000 0.271 201 K C 0.601 177.172 176.600 -0.049 0.000 1.013 201 K CA -0.679 55.608 56.287 0.000 0.000 0.943 201 K CB 0.514 33.025 32.500 0.017 0.000 0.998 201 K HN 0.467 nan 8.250 nan 0.000 0.468 202 N N 1.702 120.352 118.700 -0.084 0.000 2.171 202 N HA -0.039 4.158 4.740 -0.904 0.000 0.212 202 N C -0.792 174.545 175.510 -0.289 0.000 1.184 202 N CA 0.122 53.079 53.050 -0.155 0.000 0.888 202 N CB 0.609 39.026 38.487 -0.116 0.000 1.038 202 N HN 0.674 nan 8.380 nan 0.000 0.517 203 D N 1.583 121.755 120.400 -0.380 0.000 2.450 203 D HA 0.019 4.117 4.640 -0.904 0.000 0.247 203 D C -0.170 175.887 176.300 -0.405 0.000 1.162 203 D CA 0.585 54.194 54.000 -0.652 0.000 0.879 203 D CB 1.080 41.358 40.800 -0.871 0.000 1.163 203 D HN -0.062 nan 8.370 nan 0.000 0.472 204 K N 2.161 122.302 120.400 -0.431 0.000 2.221 204 K HA 0.247 4.024 4.320 -0.904 0.000 0.258 204 K C -0.223 176.193 176.600 -0.306 0.000 0.944 204 K CA -0.685 55.405 56.287 -0.327 0.000 0.823 204 K CB 2.014 34.291 32.500 -0.372 0.000 1.113 204 K HN 0.383 nan 8.250 nan 0.000 0.431 205 Q N 3.242 122.908 119.800 -0.222 0.000 2.425 205 Q HA 0.302 4.100 4.340 -0.904 0.000 0.254 205 Q C -0.890 174.950 176.000 -0.266 0.000 1.032 205 Q CA -0.292 55.389 55.803 -0.204 0.000 0.798 205 Q CB 1.306 29.985 28.738 -0.099 0.000 1.210 205 Q HN 0.358 nan 8.270 nan 0.000 0.491 206 M N 2.843 122.164 119.600 -0.465 0.000 2.108 206 M HA 0.424 4.361 4.480 -0.904 0.000 0.354 206 M C -0.783 175.191 176.300 -0.543 0.000 1.229 206 M CA -0.532 54.287 55.300 -0.801 0.000 1.081 206 M CB 1.100 32.734 32.600 -1.609 0.000 1.606 206 M HN 0.181 nan 8.290 nan 0.000 0.467 207 V N 2.574 122.300 119.914 -0.315 0.000 2.760 207 V HA 0.448 4.025 4.120 -0.904 0.000 0.309 207 V C -0.731 175.206 176.094 -0.261 0.000 1.077 207 V CA -0.849 61.252 62.300 -0.331 0.000 0.910 207 V CB 1.952 33.518 31.823 -0.429 0.000 1.008 207 V HN 0.825 nan 8.190 nan 0.000 0.424 208 Q N 2.945 122.550 119.800 -0.325 0.000 2.322 208 Q HA 0.570 4.367 4.340 -0.904 0.000 0.265 208 Q C -2.124 173.650 176.000 -0.377 0.000 0.985 208 Q CA -0.554 55.147 55.803 -0.169 0.000 0.849 208 Q CB 1.696 30.419 28.738 -0.024 0.000 1.274 208 Q HN 0.757 nan 8.270 nan 0.000 0.449 209 Y N 3.337 123.589 120.300 -0.080 0.000 2.352 209 Y HA 0.489 4.502 4.550 -0.894 0.000 0.339 209 Y C -0.192 175.483 175.900 -0.374 0.000 0.992 209 Y CA -0.802 57.140 58.100 -0.263 0.000 1.100 209 Y CB 1.571 39.887 38.460 -0.240 0.000 1.192 209 Y HN 0.504 nan 8.280 nan 0.000 0.458 210 I N 4.372 124.709 120.570 -0.388 0.000 2.354 210 I HA 0.284 3.911 4.170 -0.904 0.000 0.286 210 I C -0.996 174.714 176.117 -0.679 0.000 1.007 210 I CA -0.515 60.510 61.300 -0.458 0.000 1.167 210 I CB 0.510 38.301 38.000 -0.349 0.000 1.320 210 I HN 0.560 nan 8.210 nan 0.000 0.458 211 Y N 5.545 125.366 120.300 -0.799 0.000 2.534 211 Y HA 0.552 4.566 4.550 -0.893 0.000 0.329 211 Y C 0.185 175.645 175.900 -0.733 0.000 1.154 211 Y CA -0.575 56.999 58.100 -0.877 0.000 1.192 211 Y CB 1.583 39.251 38.460 -1.320 0.000 1.275 211 Y HN 0.402 nan 8.280 nan 0.000 0.491 212 K N 0.315 120.544 120.400 -0.286 0.000 2.435 212 K HA 0.507 4.285 4.320 -0.904 0.000 0.251 212 K C -2.356 174.193 176.600 -0.084 0.000 0.954 212 K CA -0.795 55.404 56.287 -0.147 0.000 0.820 212 K CB 1.511 33.909 32.500 -0.169 0.000 1.292 212 K HN 0.605 nan 8.250 nan 0.000 0.436 213 Y N 1.487 121.875 120.300 0.148 0.000 2.447 213 Y HA 0.270 4.279 4.550 -0.901 0.000 0.325 213 Y C 0.207 176.168 175.900 0.101 0.000 0.976 213 Y CA -0.337 57.855 58.100 0.154 0.000 1.280 213 Y CB 1.834 40.387 38.460 0.155 0.000 1.104 213 Y HN 0.792 nan 8.280 nan 0.000 0.486 214 T N 0.686 115.397 114.554 0.262 0.000 2.893 214 T HA 0.261 4.068 4.350 -0.904 0.000 0.279 214 T C 0.258 175.084 174.700 0.210 0.000 0.991 214 T CA -0.622 61.588 62.100 0.183 0.000 0.950 214 T CB 0.529 69.469 68.868 0.120 0.000 1.223 214 T HN 0.530 nan 8.240 nan 0.000 0.585 215 S N 2.218 118.013 115.700 0.158 0.000 3.911 215 S HA 0.206 4.133 4.470 -0.904 0.000 0.188 215 S C -0.635 174.097 174.600 0.219 0.000 1.147 215 S CA -0.427 57.859 58.200 0.145 0.000 0.961 215 S CB -1.381 61.881 63.200 0.104 0.000 1.582 215 S HN 0.638 nan 8.310 nan 0.000 0.458 216 Y N 0.857 121.208 120.300 0.085 0.000 2.357 216 Y HA 0.356 4.363 4.550 -0.904 0.000 0.319 216 Y C -2.653 173.315 175.900 0.114 0.000 1.225 216 Y CA -1.619 56.529 58.100 0.080 0.000 1.095 216 Y CB 0.838 39.343 38.460 0.074 0.000 1.302 216 Y HN 0.149 nan 8.280 nan 0.000 0.429 217 P HA -0.193 nan 4.420 nan 0.000 0.219 217 P C -0.610 176.695 177.300 0.008 0.000 1.161 217 P CA 1.982 64.948 63.100 -0.223 0.000 0.909 217 P CB 0.194 31.668 31.700 -0.376 0.000 0.793 218 D N -0.742 119.656 120.400 -0.004 0.000 2.253 218 D HA 0.211 4.308 4.640 -0.904 0.000 0.249 218 D C -2.349 174.124 176.300 0.289 0.000 1.049 218 D CA -1.904 52.238 54.000 0.236 0.000 0.929 218 D CB -0.131 40.806 40.800 0.228 0.000 1.176 218 D HN 0.118 nan 8.370 nan 0.000 0.437 219 P HA 0.260 nan 4.420 nan 0.000 0.276 219 P C -0.307 176.985 177.300 -0.013 0.000 1.235 219 P CA -0.194 62.697 63.100 -0.348 0.000 0.772 219 P CB 0.696 32.026 31.700 -0.617 0.000 0.871 220 I N 3.766 124.337 120.570 0.001 0.000 2.336 220 I HA 0.175 3.802 4.170 -0.904 0.000 0.292 220 I C 0.738 176.837 176.117 -0.029 0.000 0.991 220 I CA -1.194 60.115 61.300 0.015 0.000 1.227 220 I CB 1.173 39.136 38.000 -0.063 0.000 1.366 220 I HN 0.199 nan 8.210 nan 0.000 0.466 221 L N 7.177 128.351 121.223 -0.082 0.000 2.453 221 L HA 0.099 3.896 4.340 -0.904 0.000 0.272 221 L C 0.435 177.068 176.870 -0.394 0.000 1.182 221 L CA 0.840 55.409 54.840 -0.452 0.000 0.858 221 L CB 0.428 42.261 42.059 -0.378 0.000 1.120 221 L HN 0.618 nan 8.230 nan 0.000 0.474 222 L N 4.060 124.955 121.223 -0.547 0.000 2.349 222 L HA 0.294 4.092 4.340 -0.904 0.000 0.200 222 L C 0.230 176.903 176.870 -0.329 0.000 1.064 222 L CA 0.376 54.809 54.840 -0.679 0.000 0.821 222 L CB 0.019 41.404 42.059 -1.123 0.000 1.027 222 L HN 0.601 nan 8.230 nan 0.000 0.476 223 M N -0.495 118.927 119.600 -0.297 0.000 2.603 223 M HA 0.344 4.281 4.480 -0.904 0.000 0.275 223 M C -1.677 174.507 176.300 -0.195 0.000 1.226 223 M CA -0.576 54.642 55.300 -0.136 0.000 0.870 223 M CB 2.889 35.464 32.600 -0.042 0.000 1.716 223 M HN -0.124 nan 8.290 nan 0.000 0.482 224 K N -0.095 120.210 120.400 -0.158 0.000 2.502 224 K HA 0.858 4.636 4.320 -0.904 0.000 0.257 224 K C -1.391 175.088 176.600 -0.202 0.000 0.938 224 K CA -0.741 55.391 56.287 -0.259 0.000 0.819 224 K CB 2.484 34.816 32.500 -0.281 0.000 1.333 224 K HN 0.593 nan 8.250 nan 0.000 0.434 225 S N 1.097 116.653 115.700 -0.240 0.000 2.547 225 S HA 0.819 4.746 4.470 -0.904 0.000 0.281 225 S C -1.597 172.891 174.600 -0.187 0.000 1.118 225 S CA -0.355 57.758 58.200 -0.144 0.000 0.947 225 S CB 1.503 64.657 63.200 -0.076 0.000 1.053 225 S HN 0.944 nan 8.310 nan 0.000 0.482 226 A N 4.217 126.953 122.820 -0.140 0.000 2.498 226 A HA 0.994 4.772 4.320 -0.904 0.000 0.298 226 A C -0.982 176.529 177.584 -0.122 0.000 1.075 226 A CA -0.903 51.034 52.037 -0.167 0.000 0.714 226 A CB 1.441 20.344 19.000 -0.160 0.000 1.299 226 A HN 0.760 nan 8.150 nan 0.000 0.407 227 R N 0.104 120.494 120.500 -0.184 0.000 2.855 227 R HA 0.546 4.344 4.340 -0.904 0.000 0.266 227 R C -1.528 174.632 176.300 -0.233 0.000 1.034 227 R CA -0.726 55.282 56.100 -0.153 0.000 0.944 227 R CB 1.580 31.800 30.300 -0.132 0.000 1.219 227 R HN 0.992 nan 8.270 nan 0.000 0.474 228 N N -1.883 116.700 118.700 -0.195 0.000 2.310 228 N HA 0.272 4.469 4.740 -0.904 0.000 0.292 228 N C -0.673 174.651 175.510 -0.309 0.000 1.049 228 N CA -0.760 52.148 53.050 -0.236 0.000 0.849 228 N CB 1.726 40.184 38.487 -0.048 0.000 1.532 228 N HN 0.557 nan 8.380 nan 0.000 0.479 229 S N 0.645 116.073 115.700 -0.454 0.000 2.587 229 S HA 0.055 3.982 4.470 -0.904 0.000 0.260 229 S C 0.462 174.961 174.600 -0.169 0.000 1.353 229 S CA -0.933 57.081 58.200 -0.311 0.000 0.995 229 S CB 0.389 63.486 63.200 -0.171 0.000 0.912 229 S HN 0.801 nan 8.310 nan 0.000 0.568 230 C N 0.909 120.245 119.300 0.059 0.000 2.644 230 C HA 0.278 4.195 4.460 -0.904 0.000 0.417 230 C C 0.854 175.829 174.990 -0.025 0.000 1.304 230 C CA -0.431 58.636 59.018 0.082 0.000 2.035 230 C CB -0.932 26.881 27.740 0.122 0.000 2.673 230 C HN 0.920 nan 8.230 nan 0.000 0.602 231 W N 2.826 124.152 121.300 0.043 0.000 3.290 231 W HA 0.221 4.338 4.660 -0.905 0.000 0.287 231 W C 1.567 178.101 176.519 0.025 0.000 1.288 231 W CA -0.103 57.258 57.345 0.027 0.000 1.725 231 W CB -0.318 29.150 29.460 0.015 0.000 1.103 231 W HN 0.690 nan 8.180 nan 0.000 0.670 232 S N 2.172 117.992 115.700 0.200 0.000 2.533 232 S HA 0.018 3.946 4.470 -0.904 0.000 0.282 232 S C 1.562 176.219 174.600 0.094 0.000 1.304 232 S CA -0.349 57.928 58.200 0.128 0.000 1.063 232 S CB 0.599 63.849 63.200 0.083 0.000 0.881 232 S HN 0.427 nan 8.310 nan 0.000 0.493 233 K N 2.871 123.322 120.400 0.085 0.000 2.515 233 K HA -0.034 3.744 4.320 -0.904 0.000 0.196 233 K C -0.296 176.334 176.600 0.050 0.000 1.038 233 K CA 0.999 57.325 56.287 0.066 0.000 0.967 233 K CB -0.101 32.435 32.500 0.060 0.000 0.780 233 K HN 0.483 nan 8.250 nan 0.000 0.483 234 D N 1.434 121.861 120.400 0.044 0.000 2.342 234 D HA 0.114 4.211 4.640 -0.904 0.000 0.221 234 D C -0.032 176.277 176.300 0.015 0.000 1.101 234 D CA -0.001 54.017 54.000 0.031 0.000 0.837 234 D CB 0.522 41.337 40.800 0.025 0.000 0.938 234 D HN 0.326 nan 8.370 nan 0.000 0.508 235 A N 0.809 123.642 122.820 0.022 0.000 2.454 235 A HA 0.119 3.896 4.320 -0.904 0.000 0.260 235 A C 1.037 178.630 177.584 0.015 0.000 1.106 235 A CA 0.013 52.046 52.037 -0.006 0.000 0.780 235 A CB 0.520 19.545 19.000 0.041 0.000 1.044 235 A HN 0.018 nan 8.150 nan 0.000 0.498 236 E N 0.498 120.664 120.200 -0.058 0.000 2.340 236 E HA 0.193 4.000 4.350 -0.904 0.000 0.198 236 E C -0.715 176.004 176.600 0.198 0.000 0.961 236 E CA 0.679 57.124 56.400 0.076 0.000 0.905 236 E CB 0.346 30.130 29.700 0.140 0.000 0.884 236 E HN 0.857 nan 8.360 nan 0.000 0.491 237 Y N -2.812 117.530 120.300 0.069 0.000 2.814 237 Y HA 0.612 4.618 4.550 -0.907 0.000 0.348 237 Y C -0.645 175.098 175.900 -0.261 0.000 1.245 237 Y CA -1.439 56.648 58.100 -0.021 0.000 1.086 237 Y CB 0.622 39.044 38.460 -0.063 0.000 1.373 237 Y HN -0.161 nan 8.280 nan 0.000 0.451 238 G N 0.718 109.123 108.800 -0.657 0.000 2.706 238 G HA2 0.662 4.080 3.960 -0.904 0.000 0.297 238 G HA3 0.662 4.080 3.960 -0.904 0.000 0.297 238 G C -2.432 172.150 174.900 -0.529 0.000 1.403 238 G CA -1.220 43.457 45.100 -0.705 0.000 0.954 238 G HN 0.743 nan 8.290 nan 0.000 0.500 239 L N 0.977 121.905 121.223 -0.491 0.000 2.404 239 L HA 0.493 4.290 4.340 -0.904 0.000 0.272 239 L C -1.626 175.076 176.870 -0.281 0.000 0.980 239 L CA -0.758 54.013 54.840 -0.115 0.000 0.836 239 L CB 1.936 44.049 42.059 0.091 0.000 1.238 239 L HN 0.515 nan 8.230 nan 0.000 0.408 240 Y N 0.769 121.249 120.300 0.299 0.000 2.445 240 Y HA 0.370 4.373 4.550 -0.911 0.000 0.332 240 Y C 0.048 176.189 175.900 0.403 0.000 1.037 240 Y CA -0.722 57.535 58.100 0.262 0.000 1.296 240 Y CB 1.866 40.413 38.460 0.145 0.000 1.099 240 Y HN 0.436 nan 8.280 nan 0.000 0.496 241 S N 4.053 119.975 115.700 0.371 0.000 2.537 241 S HA 0.620 4.547 4.470 -0.904 0.000 0.275 241 S C -0.218 174.541 174.600 0.266 0.000 1.272 241 S CA -0.402 57.972 58.200 0.290 0.000 1.050 241 S CB 0.726 63.936 63.200 0.016 0.000 0.961 241 S HN 0.472 nan 8.310 nan 0.000 0.496 242 I N 3.222 123.959 120.570 0.279 0.000 2.436 242 I HA 0.390 4.017 4.170 -0.904 0.000 0.289 242 I C -1.026 175.199 176.117 0.181 0.000 1.010 242 I CA -0.637 60.790 61.300 0.212 0.000 1.098 242 I CB 1.316 39.425 38.000 0.182 0.000 1.266 242 I HN 0.637 nan 8.210 nan 0.000 0.434 243 Y N 6.955 127.295 120.300 0.066 0.000 2.485 243 Y HA 0.668 5.332 4.550 0.190 0.000 0.345 243 Y C -0.833 175.113 175.900 0.076 0.000 0.998 243 Y CA -0.412 57.728 58.100 0.066 0.000 1.059 243 Y CB 1.559 40.075 38.460 0.092 0.000 1.234 243 Y HN 0.617 nan 8.280 nan 0.000 0.461 244 Q N 3.572 123.065 119.800 -0.511 0.000 2.578 244 Q HA 0.749 4.546 4.340 -0.904 0.000 0.284 244 Q C -1.962 173.802 176.000 -0.393 0.000 0.960 244 Q CA -0.901 54.782 55.803 -0.201 0.000 0.809 244 Q CB 2.135 30.819 28.738 -0.091 0.000 1.462 244 Q HN 1.065 nan 8.270 nan 0.000 0.392 245 G N -0.661 108.101 108.800 -0.064 0.000 2.601 245 G HA2 0.772 4.189 3.960 -0.904 0.000 0.291 245 G HA3 0.772 4.189 3.960 -0.904 0.000 0.291 245 G C -1.194 173.638 174.900 -0.113 0.000 1.456 245 G CA -0.215 44.786 45.100 -0.164 0.000 0.804 245 G HN 1.022 nan 8.290 nan 0.000 0.499 246 G N -1.139 107.435 108.800 -0.377 0.000 2.466 246 G HA2 0.573 3.990 3.960 -0.904 0.000 0.291 246 G HA3 0.573 3.990 3.960 -0.904 0.000 0.291 246 G C -1.675 173.151 174.900 -0.123 0.000 1.460 246 G CA -0.724 44.315 45.100 -0.101 0.000 0.791 246 G HN 0.762 nan 8.290 nan 0.000 0.505 247 I N 0.002 120.479 120.570 -0.155 0.000 2.359 247 I HA 0.676 4.303 4.170 -0.904 0.000 0.294 247 I C -0.911 175.004 176.117 -0.337 0.000 0.987 247 I CA -0.521 60.724 61.300 -0.091 0.000 1.225 247 I CB 1.447 39.414 38.000 -0.054 0.000 1.366 247 I HN 0.291 nan 8.210 nan 0.000 0.466 248 F N 2.805 122.782 119.950 0.045 0.000 2.601 248 F HA 0.359 4.322 4.527 -0.940 0.000 0.309 248 F C 0.096 176.009 175.800 0.188 0.000 1.089 248 F CA -0.797 57.240 58.000 0.062 0.000 0.940 248 F CB 1.801 40.806 39.000 0.007 0.000 1.273 248 F HN 0.378 nan 8.300 nan 0.000 0.450 249 E N 3.459 123.899 120.200 0.398 0.000 2.223 249 E HA 0.510 4.317 4.350 -0.904 0.000 0.282 249 E C -1.424 175.341 176.600 0.275 0.000 1.046 249 E CA -0.145 56.503 56.400 0.413 0.000 0.857 249 E CB 0.630 30.571 29.700 0.401 0.000 1.055 249 E HN 0.498 nan 8.360 nan 0.000 0.409 250 L N 4.529 125.900 121.223 0.246 0.000 2.354 250 L HA 0.506 4.304 4.340 -0.904 0.000 0.269 250 L C -0.196 176.738 176.870 0.108 0.000 1.005 250 L CA -1.089 53.821 54.840 0.117 0.000 0.819 250 L CB 1.848 43.890 42.059 -0.028 0.000 1.311 250 L HN 0.478 nan 8.230 nan 0.000 0.423 251 K N 0.288 120.730 120.400 0.070 0.000 2.168 251 K HA 0.447 4.224 4.320 -0.904 0.000 0.239 251 K C -0.541 176.092 176.600 0.055 0.000 0.999 251 K CA -0.933 55.396 56.287 0.069 0.000 0.900 251 K CB 1.574 34.113 32.500 0.064 0.000 1.111 251 K HN 0.474 nan 8.250 nan 0.000 0.452 252 E N 0.795 121.034 120.200 0.065 0.000 2.481 252 E HA -0.184 3.623 4.350 -0.904 0.000 0.263 252 E C -0.306 176.325 176.600 0.052 0.000 0.992 252 E CA 0.421 56.861 56.400 0.067 0.000 0.938 252 E CB 0.111 29.850 29.700 0.065 0.000 0.933 252 E HN 0.706 nan 8.360 nan 0.000 0.453 253 N N 1.457 120.188 118.700 0.053 0.000 2.955 253 N HA -0.191 4.006 4.740 -0.904 0.000 0.230 253 N C -0.803 174.731 175.510 0.041 0.000 0.891 253 N CA 1.387 54.463 53.050 0.043 0.000 1.002 253 N CB -1.099 37.412 38.487 0.040 0.000 1.063 253 N HN 0.559 nan 8.380 nan 0.000 0.601 254 D N 0.623 121.042 120.400 0.033 0.000 2.346 254 D HA 0.256 4.354 4.640 -0.904 0.000 0.236 254 D C 0.748 177.073 176.300 0.043 0.000 1.259 254 D CA 0.630 54.657 54.000 0.045 0.000 0.898 254 D CB 0.497 41.302 40.800 0.009 0.000 1.178 254 D HN 0.149 nan 8.370 nan 0.000 0.457 255 R N 0.193 120.758 120.500 0.108 0.000 2.548 255 R HA 0.477 4.275 4.340 -0.904 0.000 0.280 255 R C -0.772 175.651 176.300 0.204 0.000 1.061 255 R CA -0.647 55.539 56.100 0.144 0.000 0.915 255 R CB 1.805 32.235 30.300 0.218 0.000 1.210 255 R HN 0.395 nan 8.270 nan 0.000 0.442 256 I N 0.349 121.025 120.570 0.177 0.000 2.646 256 I HA 0.755 4.383 4.170 -0.904 0.000 0.299 256 I C -1.065 175.280 176.117 0.381 0.000 1.036 256 I CA -0.793 60.613 61.300 0.176 0.000 1.074 256 I CB 1.850 39.877 38.000 0.044 0.000 1.258 256 I HN 0.652 nan 8.210 nan 0.000 0.430 257 F N 3.251 123.258 119.950 0.096 0.000 2.745 257 F HA 0.835 4.828 4.527 -0.891 0.000 0.316 257 F C -1.833 173.864 175.800 -0.172 0.000 1.155 257 F CA -1.066 56.931 58.000 -0.004 0.000 0.937 257 F CB 1.241 40.299 39.000 0.096 0.000 1.361 257 F HN 0.235 nan 8.300 nan 0.000 0.472 258 V N 1.410 121.294 119.914 -0.051 0.000 2.555 258 V HA 0.701 4.279 4.120 -0.904 0.000 0.302 258 V C -0.586 175.650 176.094 0.236 0.000 1.038 258 V CA -0.480 61.770 62.300 -0.083 0.000 0.887 258 V CB 1.381 33.098 31.823 -0.177 0.000 0.991 258 V HN 0.930 nan 8.190 nan 0.000 0.434 259 S N 2.673 118.527 115.700 0.256 0.000 2.568 259 S HA 0.933 4.861 4.470 -0.904 0.000 0.293 259 S C -0.977 173.831 174.600 0.346 0.000 1.089 259 S CA -0.437 57.969 58.200 0.343 0.000 0.945 259 S CB 1.803 65.295 63.200 0.486 0.000 1.077 259 S HN 1.219 nan 8.310 nan 0.000 0.485 260 V N 0.744 120.834 119.914 0.294 0.000 3.120 260 V HA 0.809 4.387 4.120 -0.904 0.000 0.303 260 V C 0.040 176.317 176.094 0.306 0.000 1.238 260 V CA -0.641 61.853 62.300 0.324 0.000 1.008 260 V CB 0.960 32.933 31.823 0.250 0.000 1.064 260 V HN 0.957 nan 8.190 nan 0.000 0.434 261 T N -0.318 114.440 114.554 0.341 0.000 2.770 261 T HA 0.329 4.136 4.350 -0.904 0.000 0.281 261 T C 0.541 175.418 174.700 0.296 0.000 0.981 261 T CA 0.264 62.520 62.100 0.260 0.000 0.955 261 T CB 0.111 69.090 68.868 0.186 0.000 1.060 261 T HN 1.259 nan 8.240 nan 0.000 0.531 262 N N 1.398 120.244 118.700 0.243 0.000 2.712 262 N HA -0.208 3.990 4.740 -0.904 0.000 0.263 262 N C 1.179 176.762 175.510 0.121 0.000 0.954 262 N CA 1.024 54.212 53.050 0.231 0.000 0.812 262 N CB -0.614 37.958 38.487 0.142 0.000 0.912 262 N HN 0.966 nan 8.380 nan 0.000 0.551 263 E N 0.935 121.220 120.200 0.143 0.000 2.204 263 E HA -0.237 3.570 4.350 -0.904 0.000 0.195 263 E C 1.422 177.997 176.600 -0.041 0.000 0.990 263 E CA 1.177 57.577 56.400 -0.001 0.000 0.821 263 E CB -0.315 29.391 29.700 0.010 0.000 0.750 263 E HN 0.719 nan 8.360 nan 0.000 0.477 264 H N 0.548 119.607 119.070 -0.018 0.000 2.568 264 H HA -0.011 4.004 4.556 -0.902 0.000 0.281 264 H C 1.589 176.911 175.328 -0.010 0.000 1.028 264 H CA 0.715 56.750 56.048 -0.022 0.000 1.199 264 H CB -0.257 29.496 29.762 -0.015 0.000 1.352 264 H HN 0.311 nan 8.280 nan 0.000 0.605 265 L N 0.494 121.475 121.223 -0.403 0.000 2.638 265 L HA 0.194 3.992 4.340 -0.904 0.000 0.232 265 L C 0.444 177.177 176.870 -0.228 0.000 1.099 265 L CA -0.288 54.413 54.840 -0.231 0.000 0.883 265 L CB 0.405 42.403 42.059 -0.102 0.000 1.136 265 L HN 0.013 nan 8.230 nan 0.000 0.492 266 I N 1.305 121.655 120.570 -0.366 0.000 2.752 266 I HA -0.046 3.581 4.170 -0.904 0.000 0.287 266 I C 0.203 176.179 176.117 -0.235 0.000 1.188 266 I CA 0.521 61.557 61.300 -0.440 0.000 1.427 266 I CB 0.244 37.994 38.000 -0.416 0.000 1.365 266 I HN 0.039 nan 8.210 nan 0.000 0.585 267 D N 7.136 127.423 120.400 -0.189 0.000 2.392 267 D HA 0.162 4.260 4.640 -0.904 0.000 0.228 267 D C 0.277 176.593 176.300 0.028 0.000 1.074 267 D CA -0.440 53.503 54.000 -0.094 0.000 0.838 267 D CB 1.115 41.816 40.800 -0.165 0.000 1.067 267 D HN 0.239 nan 8.370 nan 0.000 0.511 268 M N 1.861 121.476 119.600 0.025 0.000 2.581 268 M HA 0.078 4.015 4.480 -0.904 0.000 0.224 268 M C -0.168 176.229 176.300 0.162 0.000 1.171 268 M CA -0.169 55.181 55.300 0.083 0.000 0.993 268 M CB -0.653 31.957 32.600 0.017 0.000 1.685 268 M HN 0.251 nan 8.290 nan 0.000 0.479 269 D N 1.215 121.706 120.400 0.153 0.000 2.506 269 D HA -0.100 3.998 4.640 -0.904 0.000 0.234 269 D C 1.619 178.041 176.300 0.203 0.000 1.143 269 D CA 0.408 54.498 54.000 0.151 0.000 0.871 269 D CB 0.453 41.310 40.800 0.095 0.000 1.190 269 D HN 0.445 nan 8.370 nan 0.000 0.459 270 H N 1.312 120.472 119.070 0.150 0.000 2.541 270 H HA -0.119 3.894 4.556 -0.906 0.000 0.289 270 H C 0.356 175.818 175.328 0.222 0.000 1.054 270 H CA 1.263 57.422 56.048 0.186 0.000 1.250 270 H CB 0.426 30.174 29.762 -0.024 0.000 1.369 270 H HN 0.412 nan 8.280 nan 0.000 0.578 271 E N 0.485 120.579 120.200 -0.177 0.000 2.340 271 E HA 0.244 4.051 4.350 -0.904 0.000 0.198 271 E C 2.410 179.150 176.600 0.233 0.000 0.961 271 E CA 0.559 56.922 56.400 -0.061 0.000 0.905 271 E CB 0.253 29.786 29.700 -0.278 0.000 0.884 271 E HN 0.490 nan 8.360 nan 0.000 0.491 272 A N 0.687 123.647 122.820 0.232 0.000 1.872 272 A HA 0.040 3.818 4.320 -0.904 0.000 0.214 272 A C 1.156 178.953 177.584 0.354 0.000 1.187 272 A CA 0.813 53.018 52.037 0.280 0.000 0.614 272 A CB 0.120 19.376 19.000 0.426 0.000 0.826 272 A HN 0.126 nan 8.150 nan 0.000 0.442 273 S N -0.976 114.972 115.700 0.414 0.000 2.521 273 S HA 0.692 4.619 4.470 -0.904 0.000 0.295 273 S C -0.775 174.164 174.600 0.565 0.000 1.098 273 S CA -0.543 57.866 58.200 0.349 0.000 0.999 273 S CB 1.250 64.653 63.200 0.339 0.000 1.034 273 S HN 0.517 nan 8.310 nan 0.000 0.483 274 F N 0.250 120.364 119.950 0.274 0.000 2.754 274 F HA 0.912 4.907 4.527 -0.887 0.000 0.320 274 F C -1.512 174.067 175.800 -0.368 0.000 1.156 274 F CA -1.454 56.529 58.000 -0.029 0.000 0.950 274 F CB 1.043 40.041 39.000 -0.004 0.000 1.388 274 F HN 0.464 nan 8.300 nan 0.000 0.485 275 F N 0.251 119.775 119.950 -0.710 0.000 2.635 275 F HA 0.794 4.748 4.527 -0.954 0.000 0.314 275 F C -0.761 174.540 175.800 -0.832 0.000 1.119 275 F CA -0.818 56.631 58.000 -0.918 0.000 1.000 275 F CB 1.789 39.870 39.000 -1.532 0.000 1.278 275 F HN 1.030 nan 8.300 nan 0.000 0.446 276 G N 1.950 109.895 108.800 -1.426 0.000 2.550 276 G HA2 0.915 4.333 3.960 -0.904 0.000 0.293 276 G HA3 0.915 4.333 3.960 -0.904 0.000 0.293 276 G C -2.367 171.836 174.900 -1.161 0.000 1.402 276 G CA -0.282 44.066 45.100 -1.253 0.000 0.784 276 G HN 1.518 nan 8.290 nan 0.000 0.482 277 A N -0.929 121.624 122.820 -0.445 0.000 2.599 277 A HA 0.901 4.679 4.320 -0.904 0.000 0.294 277 A C -1.430 176.332 177.584 0.297 0.000 1.055 277 A CA -0.437 51.551 52.037 -0.081 0.000 0.683 277 A CB 0.988 19.858 19.000 -0.217 0.000 1.278 277 A HN 2.237 nan 8.150 nan 0.000 0.412 278 F N -0.172 119.960 119.950 0.304 0.000 2.654 278 F HA 0.779 4.756 4.527 -0.917 0.000 0.308 278 F C -1.125 174.717 175.800 0.069 0.000 1.108 278 F CA -1.309 56.822 58.000 0.218 0.000 0.957 278 F CB 0.721 39.861 39.000 0.234 0.000 1.309 278 F HN 0.527 nan 8.300 nan 0.000 0.446 279 L N 3.043 124.234 121.223 -0.052 0.000 2.483 279 L HA 0.633 4.430 4.340 -0.904 0.000 0.275 279 L C -0.127 176.729 176.870 -0.024 0.000 1.220 279 L CA -0.061 54.567 54.840 -0.354 0.000 0.833 279 L CB 1.279 43.159 42.059 -0.299 0.000 1.102 279 L HN 0.799 nan 8.230 nan 0.000 0.490 280 V N 0.166 120.058 119.914 -0.036 0.000 3.114 280 V HA 1.092 4.670 4.120 -0.904 0.000 0.308 280 V C -0.255 175.940 176.094 0.168 0.000 1.168 280 V CA 0.014 62.380 62.300 0.110 0.000 1.015 280 V CB 1.186 33.072 31.823 0.105 0.000 1.050 280 V HN 1.332 nan 8.190 nan 0.000 0.433 281 G N 0.000 108.898 108.800 0.164 0.000 5.446 281 G HA2 0.000 3.417 3.960 -0.904 0.000 0.244 281 G HA3 0.000 3.417 3.960 -0.904 0.000 0.244 281 G CA 0.000 45.209 45.100 0.181 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925