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_F 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 0.049 0.000 1.003 120 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 120 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 121 R N 0.678 121.209 120.500 0.051 0.000 2.491 121 R HA 0.550 4.951 4.340 0.102 0.000 0.283 121 R C 0.150 176.510 176.300 0.099 0.000 1.072 121 R CA 0.195 56.334 56.100 0.066 0.000 1.048 121 R CB 0.107 30.441 30.300 0.057 0.000 0.983 121 R HN -0.019 nan 8.270 nan 0.000 0.450 122 V N 1.853 121.833 119.914 0.110 0.000 2.257 122 V HA 0.688 4.869 4.120 0.102 0.000 0.269 122 V C 0.130 176.344 176.094 0.199 0.000 1.040 122 V CA 0.049 62.427 62.300 0.130 0.000 0.813 122 V CB 0.119 32.003 31.823 0.101 0.000 1.065 122 V HN 1.244 nan 8.190 nan 0.000 0.457 123 A N 3.437 126.396 122.820 0.231 0.000 2.588 123 A HA 1.079 5.460 4.320 0.102 0.000 0.290 123 A C -0.800 176.809 177.584 0.041 0.000 1.136 123 A CA -0.219 51.994 52.037 0.293 0.000 0.681 123 A CB 2.129 21.399 19.000 0.451 0.000 1.282 123 A HN 1.728 nan 8.150 nan 0.000 0.421 124 A N -0.194 122.510 122.820 -0.193 0.000 2.585 124 A HA 0.632 5.013 4.320 0.102 0.000 0.299 124 A C -1.510 175.718 177.584 -0.593 0.000 1.047 124 A CA -0.094 51.481 52.037 -0.769 0.000 0.723 124 A CB 0.702 19.420 19.000 -0.471 0.000 1.275 124 A HN 2.163 nan 8.150 nan 0.000 0.408 125 H N 1.139 119.683 119.070 -0.878 0.000 2.934 125 H HA 0.722 5.337 4.556 0.098 0.000 0.340 125 H C -1.023 174.181 175.328 -0.206 0.000 1.008 125 H CA -0.365 55.502 56.048 -0.300 0.000 1.317 125 H CB 0.986 30.805 29.762 0.096 0.000 1.670 125 H HN 0.954 nan 8.280 nan 0.000 0.516 126 I N 2.575 122.795 120.570 -0.583 0.000 2.533 126 I HA 0.603 4.834 4.170 0.102 0.000 0.290 126 I C -0.268 175.742 176.117 -0.178 0.000 1.056 126 I CA -0.878 60.266 61.300 -0.259 0.000 1.057 126 I CB 2.223 40.135 38.000 -0.146 0.000 1.240 126 I HN 0.629 nan 8.210 nan 0.000 0.423 127 T N 1.999 116.660 114.554 0.177 0.000 2.922 127 T HA 0.729 5.140 4.350 0.102 0.000 0.281 127 T C 0.507 175.586 174.700 0.633 0.000 1.005 127 T CA -0.371 61.980 62.100 0.418 0.000 0.982 127 T CB 1.380 70.490 68.868 0.404 0.000 1.158 127 T HN 0.925 nan 8.240 nan 0.000 0.566 128 G N 0.402 109.556 108.800 0.590 0.000 2.539 128 G HA2 0.475 4.496 3.960 0.102 0.000 0.258 128 G HA3 0.475 4.496 3.960 0.102 0.000 0.258 128 G C 0.556 175.616 174.900 0.267 0.000 1.202 128 G CA -0.018 45.298 45.100 0.360 0.000 0.851 128 G HN 1.078 nan 8.290 nan 0.000 0.556 129 T N -1.606 113.046 114.554 0.163 0.000 3.367 129 T HA 0.322 4.733 4.350 0.102 0.000 0.330 129 T C 1.388 176.160 174.700 0.121 0.000 1.269 129 T CA 0.673 62.866 62.100 0.155 0.000 0.912 129 T CB 0.350 69.281 68.868 0.105 0.000 2.087 129 T HN 1.082 nan 8.240 nan 0.000 0.562 130 R N -0.131 120.422 120.500 0.090 0.000 3.789 130 R HA -0.141 4.260 4.340 0.102 0.000 0.414 130 R C 0.678 177.028 176.300 0.083 0.000 0.593 130 R CA 1.853 57.991 56.100 0.064 0.000 1.562 130 R CB -1.873 28.448 30.300 0.034 0.000 2.091 130 R HN 2.291 nan 8.270 nan 0.000 0.382 131 G N -0.336 108.544 108.800 0.135 0.000 2.434 131 G HA2 -0.121 3.900 3.960 0.102 0.000 0.671 131 G HA3 -0.121 3.900 3.960 0.102 0.000 0.671 131 G C -1.046 173.893 174.900 0.065 0.000 1.280 131 G CA -0.090 45.103 45.100 0.155 0.000 0.975 131 G HN 0.373 nan 8.290 nan 0.000 0.510 132 R N -0.376 120.150 120.500 0.043 0.000 2.774 132 R HA 0.530 4.931 4.340 0.102 0.000 0.269 132 R C 0.561 176.789 176.300 -0.120 0.000 1.068 132 R CA 0.455 56.464 56.100 -0.151 0.000 1.180 132 R CB 0.258 30.579 30.300 0.035 0.000 1.077 132 R HN 0.662 nan 8.270 nan 0.000 0.513 133 S N 1.562 117.173 115.700 -0.148 0.000 2.508 133 S HA 0.201 4.732 4.470 0.102 0.000 0.284 133 S C -0.250 174.336 174.600 -0.023 0.000 1.192 133 S CA -1.013 57.150 58.200 -0.061 0.000 1.070 133 S CB 1.014 64.186 63.200 -0.046 0.000 1.004 133 S HN 0.513 nan 8.310 nan 0.000 0.493 134 N N 2.813 121.510 118.700 -0.006 0.000 1.990 134 N HA -0.079 4.722 4.740 0.102 0.000 0.291 134 N C 0.528 176.040 175.510 0.004 0.000 1.249 134 N CA 0.903 53.954 53.050 0.001 0.000 0.808 134 N CB 0.359 38.846 38.487 -0.000 0.000 1.040 134 N HN 0.835 nan 8.380 nan 0.000 0.484 147 L N 2.039 123.098 121.223 -0.273 0.000 2.453 147 L HA 0.593 4.994 4.340 0.102 0.000 0.261 147 L C 1.448 178.166 176.870 -0.254 0.000 1.179 147 L CA 1.302 55.952 54.840 -0.318 0.000 0.813 147 L CB 0.954 42.617 42.059 -0.660 0.000 1.110 147 L HN 1.897 nan 8.230 nan 0.000 0.466 148 G N 1.991 110.759 108.800 -0.054 0.000 2.598 148 G HA2 -0.263 3.758 3.960 0.102 0.000 0.244 148 G HA3 -0.263 3.758 3.960 0.102 0.000 0.244 148 G C -0.443 174.515 174.900 0.096 0.000 1.302 148 G CA -0.339 44.855 45.100 0.156 0.000 0.903 148 G HN 0.648 nan 8.290 nan 0.000 0.575 149 R N 0.015 120.595 120.500 0.133 0.000 2.500 149 R HA 0.421 4.822 4.340 0.102 0.000 0.299 149 R C 0.301 176.652 176.300 0.084 0.000 1.038 149 R CA -0.643 55.498 56.100 0.068 0.000 0.903 149 R CB 1.445 31.771 30.300 0.043 0.000 1.177 149 R HN 0.792 nan 8.270 nan 0.000 0.455 150 K N 3.380 123.825 120.400 0.075 0.000 2.542 150 K HA 0.017 4.398 4.320 0.102 0.000 0.276 150 K C -0.501 176.108 176.600 0.014 0.000 0.963 150 K CA 0.467 56.819 56.287 0.108 0.000 0.975 150 K CB 0.499 32.967 32.500 -0.053 0.000 0.901 150 K HN 0.490 nan 8.250 nan 0.000 0.506 151 I N 4.310 124.895 120.570 0.024 0.000 2.330 151 I HA 0.092 4.323 4.170 0.102 0.000 0.289 151 I C -0.063 175.933 176.117 -0.201 0.000 1.001 151 I CA -0.768 60.413 61.300 -0.199 0.000 1.193 151 I CB 1.319 39.096 38.000 -0.373 0.000 1.345 151 I HN 0.787 nan 8.210 nan 0.000 0.461 152 N N 2.257 120.819 118.700 -0.230 0.000 2.227 152 N HA -0.101 4.700 4.740 0.102 0.000 0.196 152 N C 1.211 176.632 175.510 -0.149 0.000 1.142 152 N CA -0.038 52.951 53.050 -0.103 0.000 0.887 152 N CB 0.099 38.552 38.487 -0.057 0.000 1.022 152 N HN 0.480 nan 8.380 nan 0.000 0.500 153 S N -0.562 114.953 115.700 -0.308 0.000 2.803 153 S HA 0.051 4.582 4.470 0.102 0.000 0.226 153 S C -0.101 174.393 174.600 -0.176 0.000 0.962 153 S CA -0.763 57.299 58.200 -0.230 0.000 0.968 153 S CB -1.016 62.042 63.200 -0.236 0.000 0.786 153 S HN 0.327 nan 8.310 nan 0.000 0.527 154 W N 2.330 123.672 121.300 0.071 0.000 2.049 154 W HA 0.311 5.034 4.660 0.104 0.000 0.356 154 W C 0.733 177.309 176.519 0.095 0.000 1.323 154 W CA -1.132 56.273 57.345 0.100 0.000 1.336 154 W CB 0.398 29.938 29.460 0.135 0.000 1.176 154 W HN 0.322 nan 8.180 nan 0.000 0.623 155 E N -0.209 120.224 120.200 0.387 0.000 2.081 155 E HA 0.221 4.632 4.350 0.102 0.000 0.276 155 E C 0.301 177.015 176.600 0.191 0.000 0.950 155 E CA -0.412 56.134 56.400 0.244 0.000 0.776 155 E CB 1.199 31.038 29.700 0.230 0.000 1.094 155 E HN 0.422 nan 8.360 nan 0.000 0.402 156 S N 2.279 118.073 115.700 0.157 0.000 2.603 156 S HA -0.096 4.435 4.470 0.102 0.000 0.229 156 S C 1.080 175.732 174.600 0.087 0.000 0.972 156 S CA 0.305 58.578 58.200 0.121 0.000 0.935 156 S CB -0.468 62.802 63.200 0.116 0.000 0.769 156 S HN 0.609 nan 8.310 nan 0.000 0.536 157 S N 1.000 116.751 115.700 0.084 0.000 2.590 157 S HA 0.563 5.094 4.470 0.102 0.000 0.282 157 S C -0.022 174.613 174.600 0.058 0.000 1.136 157 S CA -0.957 57.281 58.200 0.062 0.000 1.030 157 S CB 0.800 64.030 63.200 0.051 0.000 1.195 157 S HN 0.247 nan 8.310 nan 0.000 0.506 158 R N 0.222 120.748 120.500 0.043 0.000 2.637 158 R HA 0.622 5.023 4.340 0.102 0.000 0.291 158 R C -0.502 175.782 176.300 -0.027 0.000 0.963 158 R CA -0.069 56.058 56.100 0.045 0.000 0.901 158 R CB 1.811 32.147 30.300 0.060 0.000 1.160 158 R HN 1.049 nan 8.270 nan 0.000 0.457 159 S N 0.651 116.291 115.700 -0.100 0.000 3.287 159 S HA 0.388 4.919 4.470 0.102 0.000 0.324 159 S C 0.454 174.893 174.600 -0.268 0.000 1.205 159 S CA -0.174 57.871 58.200 -0.257 0.000 1.020 159 S CB 0.926 63.795 63.200 -0.553 0.000 1.398 159 S HN 0.524 nan 8.310 nan 0.000 0.679 160 G N -0.008 108.537 108.800 -0.424 0.000 3.448 160 G HA2 0.440 4.461 3.960 0.102 0.000 0.261 160 G HA3 0.440 4.461 3.960 0.102 0.000 0.261 160 G C 0.296 175.134 174.900 -0.103 0.000 1.173 160 G CA 0.374 45.359 45.100 -0.193 0.000 0.835 160 G HN 1.043 nan 8.290 nan 0.000 0.534 161 H N -2.572 116.505 119.070 0.011 0.000 3.780 161 H HA 0.267 4.884 4.556 0.101 0.000 0.266 161 H C 0.301 175.765 175.328 0.226 0.000 1.144 161 H CA -0.059 56.021 56.048 0.055 0.000 1.176 161 H CB -0.337 29.369 29.762 -0.094 0.000 1.690 161 H HN 0.235 nan 8.280 nan 0.000 0.835 162 S N 0.389 116.235 115.700 0.245 0.000 2.546 162 S HA 0.666 5.197 4.470 0.102 0.000 0.272 162 S C -1.048 173.726 174.600 0.289 0.000 1.140 162 S CA -0.698 57.702 58.200 0.334 0.000 0.920 162 S CB 1.981 65.342 63.200 0.268 0.000 1.083 162 S HN 0.513 nan 8.310 nan 0.000 0.476 163 F N 0.282 120.287 119.950 0.091 0.000 2.664 163 F HA 0.914 5.500 4.527 0.098 0.000 0.317 163 F C -2.254 173.573 175.800 0.046 0.000 1.108 163 F CA -1.567 56.463 58.000 0.050 0.000 0.957 163 F CB 1.007 40.031 39.000 0.040 0.000 1.365 163 F HN 0.566 nan 8.300 nan 0.000 0.475 164 L N 2.044 123.267 121.223 -0.001 0.000 2.441 164 L HA 0.561 4.962 4.340 0.102 0.000 0.270 164 L C -0.740 176.175 176.870 0.074 0.000 0.973 164 L CA -0.483 54.289 54.840 -0.114 0.000 0.842 164 L CB 2.066 44.097 42.059 -0.045 0.000 1.239 164 L HN 0.833 nan 8.230 nan 0.000 0.406 165 S N 3.157 118.902 115.700 0.075 0.000 2.707 165 S HA 0.416 4.947 4.470 0.102 0.000 0.312 165 S C 0.122 174.742 174.600 0.034 0.000 1.116 165 S CA -0.441 57.846 58.200 0.145 0.000 1.078 165 S CB 0.351 63.728 63.200 0.296 0.000 0.997 165 S HN 0.708 nan 8.310 nan 0.000 0.477 166 N N 1.855 120.544 118.700 -0.018 0.000 2.735 166 N HA -0.162 4.639 4.740 0.102 0.000 0.248 166 N C -1.137 174.094 175.510 -0.465 0.000 1.083 166 N CA 1.001 53.983 53.050 -0.112 0.000 0.703 166 N CB -0.990 37.511 38.487 0.023 0.000 1.005 166 N HN 0.542 nan 8.380 nan 0.000 0.550 167 L N -0.707 120.173 121.223 -0.572 0.000 2.892 167 L HA 0.500 4.901 4.340 0.102 0.000 0.269 167 L C -0.365 176.350 176.870 -0.258 0.000 1.058 167 L CA -0.662 53.788 54.840 -0.651 0.000 0.923 167 L CB 1.646 43.534 42.059 -0.284 0.000 1.518 167 L HN 0.322 nan 8.230 nan 0.000 0.402 168 H N -0.399 118.606 119.070 -0.107 0.000 3.068 168 H HA 0.553 5.171 4.556 0.103 0.000 0.342 168 H C -2.004 173.344 175.328 0.033 0.000 1.284 168 H CA -0.893 55.159 56.048 0.006 0.000 1.181 168 H CB 1.553 31.384 29.762 0.114 0.000 1.898 168 H HN 0.548 nan 8.280 nan 0.000 0.540 169 L N 1.580 122.944 121.223 0.234 0.000 2.343 169 L HA 0.577 4.978 4.340 0.102 0.000 0.275 169 L C -0.180 176.849 176.870 0.265 0.000 1.056 169 L CA -0.343 54.612 54.840 0.192 0.000 0.804 169 L CB 1.099 43.254 42.059 0.161 0.000 1.203 169 L HN 0.805 nan 8.230 nan 0.000 0.440 170 R N 3.326 123.955 120.500 0.214 0.000 2.867 170 R HA 0.258 4.659 4.340 0.102 0.000 0.288 170 R C -0.343 176.025 176.300 0.114 0.000 1.360 170 R CA -0.252 55.952 56.100 0.172 0.000 1.042 170 R CB 0.151 30.579 30.300 0.214 0.000 1.287 170 R HN 0.849 nan 8.270 nan 0.000 0.404 171 N N 2.083 120.836 118.700 0.089 0.000 2.925 171 N HA -0.162 4.639 4.740 0.102 0.000 0.244 171 N C 0.353 175.912 175.510 0.081 0.000 1.000 171 N CA 1.921 54.998 53.050 0.045 0.000 0.895 171 N CB -0.771 37.709 38.487 -0.012 0.000 1.119 171 N HN 1.020 nan 8.380 nan 0.000 0.569 172 G N -0.823 108.089 108.800 0.188 0.000 2.130 172 G HA2 -0.255 3.766 3.960 0.102 0.000 0.216 172 G HA3 -0.255 3.766 3.960 0.102 0.000 0.216 172 G C -0.545 174.589 174.900 0.390 0.000 0.999 172 G CA 0.271 45.578 45.100 0.345 0.000 0.686 172 G HN 0.499 nan 8.290 nan 0.000 0.515 173 E N -0.159 120.217 120.200 0.293 0.000 2.218 173 E HA 0.560 4.971 4.350 0.102 0.000 0.263 173 E C 0.129 176.855 176.600 0.211 0.000 0.879 173 E CA -0.871 55.718 56.400 0.315 0.000 0.762 173 E CB 1.955 31.798 29.700 0.238 0.000 1.166 173 E HN 0.238 nan 8.360 nan 0.000 0.415 174 L N 2.816 124.155 121.223 0.194 0.000 2.416 174 L HA 0.211 4.612 4.340 0.102 0.000 0.272 174 L C -0.462 176.355 176.870 -0.087 0.000 1.161 174 L CA -0.487 54.329 54.840 -0.039 0.000 0.845 174 L CB 0.693 42.615 42.059 -0.229 0.000 1.119 174 L HN 0.307 nan 8.230 nan 0.000 0.464 175 V N 4.985 124.761 119.914 -0.229 0.000 2.357 175 V HA 0.277 4.458 4.120 0.102 0.000 0.284 175 V C 0.306 176.307 176.094 -0.154 0.000 1.018 175 V CA -0.758 61.392 62.300 -0.250 0.000 0.841 175 V CB 1.508 33.039 31.823 -0.488 0.000 0.991 175 V HN 0.399 nan 8.190 nan 0.000 0.437 176 I N 4.859 125.369 120.570 -0.099 0.000 2.587 176 I HA 0.142 4.373 4.170 0.102 0.000 0.284 176 I C 1.426 177.640 176.117 0.162 0.000 1.134 176 I CA 0.615 61.883 61.300 -0.052 0.000 1.410 176 I CB -0.234 37.636 38.000 -0.216 0.000 1.392 176 I HN 0.745 nan 8.210 nan 0.000 0.545 177 H N 3.873 122.944 119.070 0.000 0.000 2.361 177 H HA 0.208 4.825 4.556 0.102 0.000 0.308 177 H C 0.296 175.669 175.328 0.076 0.000 1.053 177 H CA 0.158 56.237 56.048 0.050 0.000 1.377 177 H CB 0.861 30.671 29.762 0.079 0.000 1.434 177 H HN 0.558 nan 8.280 nan 0.000 0.548 178 E N 1.890 122.251 120.200 0.268 0.000 2.222 178 E HA 0.157 4.568 4.350 0.102 0.000 0.272 178 E C -0.558 176.179 176.600 0.229 0.000 0.982 178 E CA -0.611 55.906 56.400 0.195 0.000 0.842 178 E CB 2.002 31.799 29.700 0.161 0.000 1.144 178 E HN 0.269 nan 8.360 nan 0.000 0.397 179 K N 0.230 120.715 120.400 0.141 0.000 2.130 179 K HA 0.729 5.110 4.320 0.102 0.000 0.268 179 K C -0.007 176.635 176.600 0.070 0.000 0.983 179 K CA -0.475 55.894 56.287 0.135 0.000 0.893 179 K CB 1.663 34.197 32.500 0.056 0.000 1.066 179 K HN 0.564 nan 8.250 nan 0.000 0.450 180 G N 1.390 110.241 108.800 0.085 0.000 2.317 180 G HA2 0.234 4.255 3.960 0.102 0.000 0.293 180 G HA3 0.234 4.255 3.960 0.102 0.000 0.293 180 G C -1.671 173.173 174.900 -0.094 0.000 1.287 180 G CA -1.152 43.818 45.100 -0.218 0.000 0.850 180 G HN 0.354 nan 8.290 nan 0.000 0.515 181 F N 0.120 120.092 119.950 0.036 0.000 2.399 181 F HA 0.715 5.305 4.527 0.106 0.000 0.342 181 F C -0.196 175.593 175.800 -0.018 0.000 1.106 181 F CA -0.460 57.587 58.000 0.078 0.000 1.196 181 F CB 0.963 39.979 39.000 0.025 0.000 1.163 181 F HN 0.289 nan 8.300 nan 0.000 0.547 182 Y N 1.418 121.849 120.300 0.219 0.000 2.373 182 Y HA 0.275 4.883 4.550 0.098 0.000 0.336 182 Y C -0.820 175.086 175.900 0.010 0.000 0.979 182 Y CA -1.325 56.822 58.100 0.078 0.000 1.080 182 Y CB 1.341 39.821 38.460 0.034 0.000 1.190 182 Y HN 0.520 nan 8.280 nan 0.000 0.446 183 Y N 4.914 125.086 120.300 -0.214 0.000 2.393 183 Y HA 0.588 5.177 4.550 0.065 0.000 0.338 183 Y C -0.905 174.902 175.900 -0.155 0.000 1.029 183 Y CA -0.738 57.191 58.100 -0.284 0.000 1.239 183 Y CB 0.247 38.253 38.460 -0.757 0.000 1.170 183 Y HN 0.491 nan 8.280 nan 0.000 0.515 184 I N 8.979 129.207 120.570 -0.571 0.000 2.418 184 I HA 0.292 4.523 4.170 0.102 0.000 0.287 184 I C -1.136 174.722 176.117 -0.433 0.000 1.008 184 I CA -0.877 60.189 61.300 -0.391 0.000 1.104 184 I CB 0.968 38.853 38.000 -0.191 0.000 1.264 184 I HN 0.614 nan 8.210 nan 0.000 0.438 185 Y N 3.703 123.824 120.300 -0.297 0.000 2.634 185 Y HA 0.887 5.500 4.550 0.105 0.000 0.340 185 Y C -0.435 175.430 175.900 -0.058 0.000 1.058 185 Y CA -1.420 56.531 58.100 -0.249 0.000 1.081 185 Y CB 1.820 40.262 38.460 -0.030 0.000 1.295 185 Y HN 0.453 nan 8.280 nan 0.000 0.487 186 S N 0.791 116.447 115.700 -0.073 0.000 2.556 186 S HA 0.317 4.848 4.470 0.102 0.000 0.280 186 S C -2.160 172.330 174.600 -0.182 0.000 1.141 186 S CA -0.727 57.449 58.200 -0.041 0.000 0.883 186 S CB 1.650 64.814 63.200 -0.061 0.000 1.103 186 S HN 1.023 nan 8.310 nan 0.000 0.453 187 Q N 1.916 121.537 119.800 -0.300 0.000 2.353 187 Q HA 0.721 5.122 4.340 0.102 0.000 0.268 187 Q C -1.219 174.706 176.000 -0.126 0.000 1.045 187 Q CA -0.578 55.050 55.803 -0.292 0.000 0.811 187 Q CB 1.815 30.121 28.738 -0.720 0.000 1.305 187 Q HN 0.803 nan 8.270 nan 0.000 0.447 188 T N 0.935 115.527 114.554 0.063 0.000 2.879 188 T HA 0.303 4.714 4.350 0.102 0.000 0.290 188 T C -1.261 173.593 174.700 0.257 0.000 0.993 188 T CA -0.600 61.575 62.100 0.126 0.000 0.975 188 T CB 0.864 69.805 68.868 0.122 0.000 0.981 188 T HN 0.484 nan 8.240 nan 0.000 0.439 189 Y N 3.615 123.919 120.300 0.006 0.000 2.404 189 Y HA 0.553 5.166 4.550 0.106 0.000 0.344 189 Y C -1.372 174.533 175.900 0.008 0.000 0.970 189 Y CA -2.469 55.680 58.100 0.082 0.000 1.180 189 Y CB 0.098 38.592 38.460 0.056 0.000 1.138 189 Y HN 0.694 nan 8.280 nan 0.000 0.510 190 F N 6.447 126.555 119.950 0.265 0.000 2.385 190 F HA 0.514 5.100 4.527 0.098 0.000 0.360 190 F C 0.329 176.143 175.800 0.024 0.000 1.122 190 F CA -0.461 57.614 58.000 0.126 0.000 1.090 190 F CB 1.077 40.207 39.000 0.217 0.000 1.150 190 F HN 0.339 nan 8.300 nan 0.000 0.472 191 R N 4.919 125.403 120.500 -0.028 0.000 2.628 191 R HA 0.712 5.113 4.340 0.102 0.000 0.288 191 R C -1.847 174.498 176.300 0.075 0.000 0.980 191 R CA -0.617 55.371 56.100 -0.186 0.000 0.891 191 R CB 1.433 31.390 30.300 -0.571 0.000 1.188 191 R HN 0.576 nan 8.270 nan 0.000 0.450 192 F N 0.047 120.005 119.950 0.014 0.000 2.678 192 F HA 0.354 4.941 4.527 0.100 0.000 0.308 192 F C -1.340 174.507 175.800 0.078 0.000 1.118 192 F CA -0.960 57.052 58.000 0.019 0.000 0.959 192 F CB 1.960 40.971 39.000 0.019 0.000 1.305 192 F HN 0.419 nan 8.300 nan 0.000 0.443 193 Q N 2.434 122.402 119.800 0.279 0.000 2.721 193 Q HA 0.239 4.640 4.340 0.102 0.000 0.257 193 Q C -0.772 175.388 176.000 0.267 0.000 1.070 193 Q CA -0.496 55.434 55.803 0.212 0.000 0.910 193 Q CB 0.794 29.583 28.738 0.085 0.000 1.163 193 Q HN 0.785 nan 8.270 nan 0.000 0.501 194 E N 0.713 121.160 120.200 0.412 0.000 2.383 194 E HA 0.199 4.610 4.350 0.102 0.000 0.264 194 E C -0.688 176.012 176.600 0.167 0.000 1.050 194 E CA -0.404 56.168 56.400 0.286 0.000 0.896 194 E CB 1.025 30.939 29.700 0.357 0.000 0.982 194 E HN 0.122 nan 8.360 nan 0.000 0.424 195 E N 2.477 122.737 120.200 0.100 0.000 2.246 195 E HA 0.224 4.635 4.350 0.102 0.000 0.266 195 E C -0.934 175.691 176.600 0.042 0.000 0.880 195 E CA -0.799 55.642 56.400 0.068 0.000 0.762 195 E CB 1.069 30.802 29.700 0.055 0.000 1.180 195 E HN 0.493 nan 8.360 nan 0.000 0.416 196 I N 5.149 125.741 120.570 0.037 0.000 2.725 196 I HA -0.042 4.189 4.170 0.102 0.000 0.296 196 I C 0.558 176.683 176.117 0.013 0.000 1.155 196 I CA 0.209 61.522 61.300 0.020 0.000 1.450 196 I CB -1.215 36.800 38.000 0.026 0.000 1.478 196 I HN 0.350 nan 8.210 nan 0.000 0.642 197 K N 4.227 124.629 120.400 0.002 0.000 2.402 197 K HA -0.105 4.276 4.320 0.102 0.000 0.265 197 K C 1.138 177.739 176.600 0.001 0.000 0.978 197 K CA 0.005 56.291 56.287 -0.001 0.000 0.913 197 K CB 1.035 33.528 32.500 -0.012 0.000 0.954 197 K HN 0.399 nan 8.250 nan 0.000 0.511 198 E N 1.328 121.529 120.200 0.001 0.000 2.013 198 E HA -0.139 4.272 4.350 0.102 0.000 0.194 198 E C 0.509 177.110 176.600 0.001 0.000 0.973 198 E CA 1.188 57.590 56.400 0.003 0.000 0.842 198 E CB -0.407 29.295 29.700 0.003 0.000 0.801 198 E HN 0.492 nan 8.360 nan 0.000 0.476 199 N N 0.426 119.124 118.700 -0.002 0.000 2.906 199 N HA 0.101 4.902 4.740 0.102 0.000 0.282 199 N C -1.600 173.906 175.510 -0.007 0.000 1.293 199 N CA 0.222 53.270 53.050 -0.003 0.000 1.059 199 N CB -0.348 38.136 38.487 -0.005 0.000 1.388 199 N HN 0.126 nan 8.380 nan 0.000 0.533 200 T N -1.432 113.118 114.554 -0.007 0.000 2.786 200 T HA 0.268 4.679 4.350 0.102 0.000 0.316 200 T C -0.574 174.119 174.700 -0.012 0.000 1.503 200 T CA -0.923 61.170 62.100 -0.013 0.000 1.019 200 T CB 1.634 70.487 68.868 -0.024 0.000 1.415 200 T HN -0.048 nan 8.240 nan 0.000 0.496 201 K N 0.971 121.363 120.400 -0.015 0.000 2.107 201 K HA 0.407 4.788 4.320 0.102 0.000 0.251 201 K C 0.678 177.243 176.600 -0.059 0.000 1.012 201 K CA -0.675 55.602 56.287 -0.016 0.000 0.920 201 K CB 0.411 32.910 32.500 -0.002 0.000 1.033 201 K HN 0.423 nan 8.250 nan 0.000 0.478 202 N N 1.153 119.799 118.700 -0.091 0.000 2.181 202 N HA -0.054 4.747 4.740 0.102 0.000 0.207 202 N C -0.996 174.347 175.510 -0.278 0.000 1.182 202 N CA 0.029 52.988 53.050 -0.152 0.000 0.893 202 N CB 0.349 38.771 38.487 -0.109 0.000 1.032 202 N HN 0.627 nan 8.380 nan 0.000 0.513 203 D N 0.953 121.131 120.400 -0.369 0.000 2.487 203 D HA -0.033 4.668 4.640 0.102 0.000 0.243 203 D C -0.471 175.581 176.300 -0.414 0.000 1.154 203 D CA 0.622 54.242 54.000 -0.633 0.000 0.876 203 D CB 0.826 41.114 40.800 -0.853 0.000 1.161 203 D HN 0.070 nan 8.370 nan 0.000 0.478 204 K N 2.009 122.143 120.400 -0.443 0.000 2.270 204 K HA 0.259 4.640 4.320 0.102 0.000 0.255 204 K C -0.245 176.164 176.600 -0.318 0.000 0.936 204 K CA -0.692 55.386 56.287 -0.348 0.000 0.809 204 K CB 2.026 34.274 32.500 -0.420 0.000 1.131 204 K HN 0.369 nan 8.250 nan 0.000 0.427 205 Q N 3.348 123.010 119.800 -0.231 0.000 2.506 205 Q HA 0.286 4.687 4.340 0.102 0.000 0.242 205 Q C -0.877 174.965 176.000 -0.263 0.000 1.060 205 Q CA -0.270 55.411 55.803 -0.204 0.000 0.826 205 Q CB 1.035 29.716 28.738 -0.096 0.000 1.169 205 Q HN 0.371 nan 8.270 nan 0.000 0.521 206 M N 2.609 121.933 119.600 -0.460 0.000 2.143 206 M HA 0.328 4.869 4.480 0.102 0.000 0.348 206 M C -0.599 175.345 176.300 -0.594 0.000 1.375 206 M CA -0.301 54.517 55.300 -0.803 0.000 1.124 206 M CB 0.601 32.303 32.600 -1.497 0.000 1.669 206 M HN 0.156 nan 8.290 nan 0.000 0.469 207 V N 2.656 122.356 119.914 -0.357 0.000 2.876 207 V HA 0.497 4.678 4.120 0.102 0.000 0.312 207 V C -0.648 175.285 176.094 -0.269 0.000 1.085 207 V CA -0.870 61.222 62.300 -0.348 0.000 0.945 207 V CB 2.033 33.593 31.823 -0.438 0.000 1.017 207 V HN 0.825 nan 8.190 nan 0.000 0.428 208 Q N 2.257 121.844 119.800 -0.356 0.000 2.330 208 Q HA 0.580 4.981 4.340 0.102 0.000 0.269 208 Q C -2.192 173.560 176.000 -0.414 0.000 1.022 208 Q CA -0.543 55.141 55.803 -0.199 0.000 0.796 208 Q CB 2.031 30.762 28.738 -0.013 0.000 1.271 208 Q HN 0.739 nan 8.270 nan 0.000 0.450 209 Y N 2.717 122.998 120.300 -0.033 0.000 2.446 209 Y HA 0.566 5.180 4.550 0.106 0.000 0.338 209 Y C -0.040 175.704 175.900 -0.260 0.000 1.055 209 Y CA -0.898 57.095 58.100 -0.179 0.000 1.101 209 Y CB 1.749 40.143 38.460 -0.111 0.000 1.221 209 Y HN 0.476 nan 8.280 nan 0.000 0.460 210 I N 3.427 123.826 120.570 -0.285 0.000 2.521 210 I HA 0.249 4.480 4.170 0.102 0.000 0.277 210 I C -1.226 174.554 176.117 -0.561 0.000 1.054 210 I CA -0.579 60.496 61.300 -0.374 0.000 1.117 210 I CB 0.618 38.433 38.000 -0.308 0.000 1.217 210 I HN 0.581 nan 8.210 nan 0.000 0.469 211 Y N 4.999 124.851 120.300 -0.745 0.000 2.408 211 Y HA 0.533 5.148 4.550 0.107 0.000 0.324 211 Y C 0.403 175.891 175.900 -0.686 0.000 1.302 211 Y CA -0.388 57.244 58.100 -0.779 0.000 1.384 211 Y CB 1.290 39.124 38.460 -1.044 0.000 1.367 211 Y HN 0.419 nan 8.280 nan 0.000 0.525 212 K N -0.407 119.846 120.400 -0.246 0.000 2.508 212 K HA 0.556 4.937 4.320 0.102 0.000 0.260 212 K C -2.368 174.200 176.600 -0.053 0.000 0.949 212 K CA -0.966 55.256 56.287 -0.108 0.000 0.834 212 K CB 1.677 34.101 32.500 -0.127 0.000 1.365 212 K HN 0.489 nan 8.250 nan 0.000 0.437 213 Y N 0.715 121.114 120.300 0.165 0.000 2.341 213 Y HA 0.450 5.062 4.550 0.103 0.000 0.338 213 Y C 0.280 176.243 175.900 0.106 0.000 0.965 213 Y CA -0.209 57.988 58.100 0.162 0.000 1.108 213 Y CB 2.515 41.067 38.460 0.155 0.000 1.180 213 Y HN 0.905 nan 8.280 nan 0.000 0.458 214 T N -0.018 114.700 114.554 0.273 0.000 2.724 214 T HA 0.338 4.749 4.350 0.102 0.000 0.274 214 T C -0.424 174.399 174.700 0.205 0.000 0.984 214 T CA -0.753 61.457 62.100 0.183 0.000 1.024 214 T CB 0.554 69.500 68.868 0.130 0.000 1.320 214 T HN 0.466 nan 8.240 nan 0.000 0.555 215 S N 2.050 117.844 115.700 0.157 0.000 4.027 215 S HA 0.287 4.818 4.470 0.102 0.000 0.188 215 S C -0.755 173.985 174.600 0.233 0.000 1.230 215 S CA -0.398 57.890 58.200 0.148 0.000 0.920 215 S CB -1.489 61.774 63.200 0.106 0.000 1.577 215 S HN 0.604 nan 8.310 nan 0.000 0.445 216 Y N 0.668 121.021 120.300 0.089 0.000 2.314 216 Y HA 0.326 4.937 4.550 0.102 0.000 0.317 216 Y C -2.670 173.303 175.900 0.122 0.000 1.234 216 Y CA -1.734 56.417 58.100 0.084 0.000 1.111 216 Y CB 0.837 39.340 38.460 0.072 0.000 1.283 216 Y HN 0.126 nan 8.280 nan 0.000 0.418 217 P HA -0.212 nan 4.420 nan 0.000 0.221 217 P C -0.478 176.794 177.300 -0.047 0.000 1.160 217 P CA 2.018 64.971 63.100 -0.244 0.000 0.933 217 P CB 0.225 31.710 31.700 -0.359 0.000 0.793 218 D N -0.748 119.565 120.400 -0.145 0.000 2.312 218 D HA 0.203 4.904 4.640 0.102 0.000 0.248 218 D C -2.258 174.114 176.300 0.120 0.000 1.086 218 D CA -1.564 52.495 54.000 0.098 0.000 0.948 218 D CB 0.286 41.141 40.800 0.093 0.000 1.162 218 D HN 0.128 nan 8.370 nan 0.000 0.446 219 P HA 0.337 nan 4.420 nan 0.000 0.284 219 P C -0.566 176.726 177.300 -0.012 0.000 1.253 219 P CA -0.290 62.528 63.100 -0.470 0.000 0.800 219 P CB 1.106 32.398 31.700 -0.681 0.000 0.961 220 I N 3.029 123.620 120.570 0.036 0.000 2.410 220 I HA 0.195 4.426 4.170 0.102 0.000 0.286 220 I C 0.464 176.554 176.117 -0.044 0.000 1.009 220 I CA -1.236 60.102 61.300 0.062 0.000 1.111 220 I CB 1.645 39.640 38.000 -0.010 0.000 1.262 220 I HN 0.194 nan 8.210 nan 0.000 0.443 221 L N 6.734 127.831 121.223 -0.209 0.000 2.525 221 L HA 0.050 4.451 4.340 0.102 0.000 0.278 221 L C 0.508 177.120 176.870 -0.431 0.000 1.218 221 L CA 1.010 55.435 54.840 -0.692 0.000 0.878 221 L CB 0.421 42.098 42.059 -0.636 0.000 1.127 221 L HN 0.610 nan 8.230 nan 0.000 0.492 222 L N 3.480 124.382 121.223 -0.535 0.000 2.435 222 L HA 0.280 4.681 4.340 0.102 0.000 0.195 222 L C 0.433 177.121 176.870 -0.304 0.000 1.072 222 L CA 0.319 54.794 54.840 -0.610 0.000 0.833 222 L CB 0.004 41.357 42.059 -1.177 0.000 1.081 222 L HN 0.575 nan 8.230 nan 0.000 0.485 223 M N -0.593 118.829 119.600 -0.297 0.000 2.704 223 M HA 0.427 4.968 4.480 0.102 0.000 0.284 223 M C -1.440 174.764 176.300 -0.161 0.000 1.275 223 M CA -0.530 54.697 55.300 -0.122 0.000 0.811 223 M CB 2.949 35.519 32.600 -0.049 0.000 1.741 223 M HN -0.093 nan 8.290 nan 0.000 0.458 224 K N -0.337 119.991 120.400 -0.119 0.000 2.572 224 K HA 0.724 5.105 4.320 0.102 0.000 0.263 224 K C -1.691 174.814 176.600 -0.159 0.000 0.932 224 K CA -0.733 55.440 56.287 -0.191 0.000 0.838 224 K CB 2.045 34.459 32.500 -0.143 0.000 1.366 224 K HN 0.616 nan 8.250 nan 0.000 0.425 225 S N 1.478 117.052 115.700 -0.211 0.000 2.548 225 S HA 0.841 5.372 4.470 0.102 0.000 0.276 225 S C -1.495 172.999 174.600 -0.178 0.000 1.129 225 S CA -0.117 58.006 58.200 -0.130 0.000 0.931 225 S CB 1.569 64.730 63.200 -0.065 0.000 1.068 225 S HN 1.039 nan 8.310 nan 0.000 0.480 226 A N 3.899 126.638 122.820 -0.134 0.000 2.430 226 A HA 1.043 5.424 4.320 0.102 0.000 0.300 226 A C -0.957 176.557 177.584 -0.118 0.000 1.124 226 A CA -0.888 51.051 52.037 -0.165 0.000 0.766 226 A CB 1.425 20.339 19.000 -0.144 0.000 1.328 226 A HN 0.772 nan 8.150 nan 0.000 0.424 227 R N -0.153 120.241 120.500 -0.176 0.000 2.710 227 R HA 0.398 4.799 4.340 0.102 0.000 0.270 227 R C -1.699 174.475 176.300 -0.211 0.000 1.021 227 R CA -0.606 55.416 56.100 -0.130 0.000 0.889 227 R CB 1.695 31.937 30.300 -0.097 0.000 1.243 227 R HN 1.026 nan 8.270 nan 0.000 0.464 228 N N -1.678 116.936 118.700 -0.143 0.000 2.296 228 N HA 0.252 5.053 4.740 0.102 0.000 0.294 228 N C -0.568 174.782 175.510 -0.267 0.000 1.033 228 N CA -0.683 52.253 53.050 -0.190 0.000 0.839 228 N CB 1.763 40.257 38.487 0.012 0.000 1.395 228 N HN 0.545 nan 8.380 nan 0.000 0.479 229 S N 1.574 117.014 115.700 -0.433 0.000 2.566 229 S HA 0.008 4.539 4.470 0.102 0.000 0.280 229 S C 0.635 175.125 174.600 -0.182 0.000 1.343 229 S CA -0.951 57.059 58.200 -0.317 0.000 1.036 229 S CB 0.249 63.308 63.200 -0.234 0.000 0.866 229 S HN 0.804 nan 8.310 nan 0.000 0.526 230 C N 3.132 122.486 119.300 0.090 0.000 2.665 230 C HA 0.123 4.644 4.460 0.102 0.000 0.416 230 C C 1.144 176.124 174.990 -0.016 0.000 1.305 230 C CA -0.163 58.921 59.018 0.109 0.000 1.903 230 C CB -1.017 26.803 27.740 0.134 0.000 2.704 230 C HN 0.988 nan 8.230 nan 0.000 0.629 231 W N 2.570 123.898 121.300 0.048 0.000 3.003 231 W HA 0.201 4.921 4.660 0.099 0.000 0.257 231 W C 1.757 178.293 176.519 0.027 0.000 1.308 231 W CA 0.010 57.373 57.345 0.030 0.000 1.529 231 W CB -0.412 29.059 29.460 0.018 0.000 1.115 231 W HN 0.685 nan 8.180 nan 0.000 0.659 232 S N 1.554 117.380 115.700 0.211 0.000 2.558 232 S HA -0.058 4.473 4.470 0.102 0.000 0.293 232 S C 1.489 176.146 174.600 0.095 0.000 1.292 232 S CA 0.048 58.325 58.200 0.128 0.000 1.063 232 S CB 0.566 63.814 63.200 0.080 0.000 0.831 232 S HN 0.418 nan 8.310 nan 0.000 0.499 233 K N 2.497 122.946 120.400 0.082 0.000 2.432 233 K HA 0.031 4.412 4.320 0.102 0.000 0.196 233 K C -0.015 176.612 176.600 0.046 0.000 1.038 233 K CA 1.000 57.325 56.287 0.063 0.000 0.986 233 K CB 0.007 32.542 32.500 0.058 0.000 0.782 233 K HN 0.453 nan 8.250 nan 0.000 0.485 234 D N 1.557 121.980 120.400 0.038 0.000 2.342 234 D HA 0.078 4.779 4.640 0.102 0.000 0.221 234 D C -0.155 176.148 176.300 0.005 0.000 1.101 234 D CA -0.047 53.967 54.000 0.023 0.000 0.837 234 D CB 0.420 41.229 40.800 0.016 0.000 0.938 234 D HN 0.317 nan 8.370 nan 0.000 0.508 235 A N 1.222 124.049 122.820 0.013 0.000 2.489 235 A HA 0.027 4.408 4.320 0.102 0.000 0.289 235 A C 1.271 178.859 177.584 0.007 0.000 1.216 235 A CA -0.092 51.935 52.037 -0.017 0.000 0.883 235 A CB 0.008 19.028 19.000 0.034 0.000 1.110 235 A HN 0.035 nan 8.150 nan 0.000 0.523 236 E N 0.963 121.132 120.200 -0.051 0.000 2.152 236 E HA -0.026 4.385 4.350 0.102 0.000 0.192 236 E C -0.081 176.637 176.600 0.196 0.000 0.983 236 E CA 1.430 57.874 56.400 0.075 0.000 0.818 236 E CB 0.001 29.780 29.700 0.132 0.000 0.758 236 E HN 0.938 nan 8.360 nan 0.000 0.467 237 Y N -2.861 117.451 120.300 0.019 0.000 2.853 237 Y HA 0.651 5.261 4.550 0.100 0.000 0.326 237 Y C -0.446 175.279 175.900 -0.291 0.000 1.384 237 Y CA -1.350 56.701 58.100 -0.082 0.000 1.077 237 Y CB 0.870 39.265 38.460 -0.109 0.000 1.395 237 Y HN -0.200 nan 8.280 nan 0.000 0.451 238 G N 0.950 109.432 108.800 -0.531 0.000 2.740 238 G HA2 0.610 4.631 3.960 0.102 0.000 0.296 238 G HA3 0.610 4.631 3.960 0.102 0.000 0.296 238 G C -2.292 172.359 174.900 -0.415 0.000 1.439 238 G CA -1.068 43.632 45.100 -0.667 0.000 1.066 238 G HN 0.725 nan 8.290 nan 0.000 0.527 239 L N 1.592 122.635 121.223 -0.301 0.000 2.372 239 L HA 0.522 4.923 4.340 0.102 0.000 0.274 239 L C -1.504 175.217 176.870 -0.249 0.000 0.988 239 L CA -0.940 53.882 54.840 -0.030 0.000 0.833 239 L CB 1.878 43.982 42.059 0.075 0.000 1.236 239 L HN 0.544 nan 8.230 nan 0.000 0.410 240 Y N 0.641 121.124 120.300 0.305 0.000 2.517 240 Y HA 0.257 4.866 4.550 0.098 0.000 0.346 240 Y C 0.271 176.400 175.900 0.381 0.000 1.113 240 Y CA -0.529 57.721 58.100 0.249 0.000 1.295 240 Y CB 1.712 40.255 38.460 0.140 0.000 1.094 240 Y HN 0.470 nan 8.280 nan 0.000 0.608 241 S N 3.238 119.152 115.700 0.357 0.000 2.564 241 S HA 0.538 5.069 4.470 0.102 0.000 0.278 241 S C -0.097 174.657 174.600 0.256 0.000 1.333 241 S CA -0.124 58.234 58.200 0.264 0.000 1.048 241 S CB 0.508 63.683 63.200 -0.041 0.000 0.900 241 S HN 0.452 nan 8.310 nan 0.000 0.505 242 I N 3.253 123.987 120.570 0.273 0.000 2.439 242 I HA 0.340 4.571 4.170 0.102 0.000 0.285 242 I C -1.134 175.096 176.117 0.187 0.000 1.021 242 I CA -0.618 60.809 61.300 0.213 0.000 1.091 242 I CB 1.310 39.431 38.000 0.201 0.000 1.242 242 I HN 0.629 nan 8.210 nan 0.000 0.439 243 Y N 7.400 127.743 120.300 0.073 0.000 2.446 243 Y HA 0.660 5.247 4.550 0.062 0.000 0.345 243 Y C -0.776 175.184 175.900 0.100 0.000 0.984 243 Y CA -0.417 57.731 58.100 0.080 0.000 1.058 243 Y CB 1.509 40.029 38.460 0.101 0.000 1.220 243 Y HN 0.614 nan 8.280 nan 0.000 0.455 244 Q N 3.876 123.326 119.800 -0.584 0.000 2.534 244 Q HA 0.772 5.173 4.340 0.102 0.000 0.290 244 Q C -1.952 173.830 176.000 -0.362 0.000 0.991 244 Q CA -0.800 54.855 55.803 -0.246 0.000 0.783 244 Q CB 2.375 31.053 28.738 -0.100 0.000 1.470 244 Q HN 1.103 nan 8.270 nan 0.000 0.406 245 G N -0.603 108.166 108.800 -0.052 0.000 2.579 245 G HA2 0.690 4.711 3.960 0.102 0.000 0.292 245 G HA3 0.690 4.711 3.960 0.102 0.000 0.292 245 G C -1.308 173.595 174.900 0.005 0.000 1.484 245 G CA -0.166 44.867 45.100 -0.113 0.000 0.813 245 G HN 0.949 nan 8.290 nan 0.000 0.515 246 G N -0.801 107.907 108.800 -0.153 0.000 2.579 246 G HA2 0.577 4.598 3.960 0.102 0.000 0.292 246 G HA3 0.577 4.598 3.960 0.102 0.000 0.292 246 G C -1.000 173.911 174.900 0.018 0.000 1.484 246 G CA -0.809 44.324 45.100 0.055 0.000 0.813 246 G HN 0.777 nan 8.290 nan 0.000 0.515 247 I N -0.112 120.405 120.570 -0.089 0.000 2.440 247 I HA 0.644 4.875 4.170 0.102 0.000 0.294 247 I C -0.799 175.121 176.117 -0.328 0.000 0.995 247 I CA -0.433 60.844 61.300 -0.039 0.000 1.306 247 I CB 1.253 39.228 38.000 -0.042 0.000 1.407 247 I HN 0.251 nan 8.210 nan 0.000 0.501 248 F N 2.148 122.161 119.950 0.106 0.000 2.608 248 F HA 0.314 4.898 4.527 0.096 0.000 0.309 248 F C 0.089 176.034 175.800 0.242 0.000 1.103 248 F CA -0.766 57.304 58.000 0.117 0.000 0.954 248 F CB 1.690 40.713 39.000 0.039 0.000 1.267 248 F HN 0.410 nan 8.300 nan 0.000 0.444 249 E N 3.049 123.502 120.200 0.422 0.000 2.316 249 E HA 0.558 4.969 4.350 0.102 0.000 0.275 249 E C -1.291 175.468 176.600 0.265 0.000 1.029 249 E CA -0.132 56.500 56.400 0.387 0.000 0.871 249 E CB 0.850 30.751 29.700 0.335 0.000 1.022 249 E HN 0.469 nan 8.360 nan 0.000 0.418 250 L N 3.962 125.320 121.223 0.225 0.000 2.422 250 L HA 0.465 4.866 4.340 0.102 0.000 0.264 250 L C -0.554 176.367 176.870 0.085 0.000 0.984 250 L CA -0.947 53.953 54.840 0.099 0.000 0.819 250 L CB 2.043 44.060 42.059 -0.070 0.000 1.330 250 L HN 0.470 nan 8.230 nan 0.000 0.410 251 K N 0.367 120.796 120.400 0.047 0.000 2.238 251 K HA 0.486 4.867 4.320 0.102 0.000 0.239 251 K C -0.650 175.970 176.600 0.034 0.000 0.987 251 K CA -0.979 55.337 56.287 0.049 0.000 0.857 251 K CB 1.881 34.408 32.500 0.046 0.000 1.154 251 K HN 0.413 nan 8.250 nan 0.000 0.439 252 E N 1.093 121.319 120.200 0.044 0.000 2.652 252 E HA -0.196 4.215 4.350 0.102 0.000 0.255 252 E C -0.489 176.123 176.600 0.020 0.000 0.952 252 E CA 0.746 57.168 56.400 0.037 0.000 0.947 252 E CB -0.095 29.625 29.700 0.033 0.000 0.912 252 E HN 0.707 nan 8.360 nan 0.000 0.489 253 N N 1.853 120.558 118.700 0.009 0.000 2.984 253 N HA -0.173 4.628 4.740 0.102 0.000 0.227 253 N C -1.054 174.469 175.510 0.021 0.000 0.903 253 N CA 1.195 54.249 53.050 0.006 0.000 0.995 253 N CB -1.189 37.304 38.487 0.011 0.000 1.065 253 N HN 0.530 nan 8.380 nan 0.000 0.585 254 D N 0.806 121.215 120.400 0.015 0.000 2.368 254 D HA 0.302 5.003 4.640 0.102 0.000 0.240 254 D C 0.647 176.963 176.300 0.026 0.000 1.169 254 D CA 0.543 54.563 54.000 0.033 0.000 0.906 254 D CB 0.567 41.367 40.800 -0.000 0.000 1.187 254 D HN 0.151 nan 8.370 nan 0.000 0.435 255 R N 0.708 121.268 120.500 0.100 0.000 2.621 255 R HA 0.595 4.996 4.340 0.102 0.000 0.284 255 R C -0.595 175.827 176.300 0.203 0.000 0.998 255 R CA -0.718 55.463 56.100 0.135 0.000 0.895 255 R CB 1.891 32.306 30.300 0.192 0.000 1.195 255 R HN 0.393 nan 8.270 nan 0.000 0.450 256 I N -0.395 120.285 120.570 0.184 0.000 2.689 256 I HA 0.773 5.004 4.170 0.102 0.000 0.299 256 I C -0.950 175.398 176.117 0.384 0.000 1.059 256 I CA -0.990 60.417 61.300 0.178 0.000 1.055 256 I CB 1.919 39.941 38.000 0.037 0.000 1.243 256 I HN 0.645 nan 8.210 nan 0.000 0.425 257 F N 2.487 122.500 119.950 0.106 0.000 2.686 257 F HA 0.826 5.417 4.527 0.107 0.000 0.311 257 F C -1.815 173.871 175.800 -0.189 0.000 1.128 257 F CA -1.088 56.892 58.000 -0.034 0.000 0.946 257 F CB 1.167 40.217 39.000 0.082 0.000 1.336 257 F HN 0.231 nan 8.300 nan 0.000 0.457 258 V N 1.633 121.430 119.914 -0.196 0.000 2.547 258 V HA 0.744 4.925 4.120 0.102 0.000 0.299 258 V C -0.434 175.782 176.094 0.203 0.000 1.040 258 V CA -0.373 61.834 62.300 -0.155 0.000 0.913 258 V CB 1.415 33.093 31.823 -0.241 0.000 0.992 258 V HN 0.991 nan 8.190 nan 0.000 0.449 259 S N 3.092 118.945 115.700 0.255 0.000 2.570 259 S HA 0.921 5.452 4.470 0.102 0.000 0.286 259 S C -1.016 173.804 174.600 0.366 0.000 1.099 259 S CA -0.207 58.203 58.200 0.350 0.000 0.913 259 S CB 1.937 65.407 63.200 0.451 0.000 1.085 259 S HN 1.521 nan 8.310 nan 0.000 0.480 260 V N 0.745 120.842 119.914 0.305 0.000 3.178 260 V HA 0.857 5.038 4.120 0.102 0.000 0.302 260 V C -0.173 176.103 176.094 0.303 0.000 1.262 260 V CA -0.458 62.032 62.300 0.317 0.000 1.030 260 V CB 1.150 33.106 31.823 0.221 0.000 1.074 260 V HN 1.059 nan 8.190 nan 0.000 0.438 261 T N 0.099 114.853 114.554 0.334 0.000 2.824 261 T HA 0.387 4.798 4.350 0.102 0.000 0.277 261 T C 0.387 175.259 174.700 0.287 0.000 0.975 261 T CA 0.024 62.282 62.100 0.264 0.000 0.966 261 T CB 0.101 69.083 68.868 0.191 0.000 1.054 261 T HN 1.212 nan 8.240 nan 0.000 0.533 262 N N 1.502 120.341 118.700 0.232 0.000 2.718 262 N HA -0.210 4.591 4.740 0.102 0.000 0.268 262 N C 0.997 176.562 175.510 0.091 0.000 0.965 262 N CA 0.995 54.174 53.050 0.214 0.000 0.817 262 N CB -0.752 37.771 38.487 0.059 0.000 0.914 262 N HN 0.940 nan 8.380 nan 0.000 0.558 263 E N -0.093 120.188 120.200 0.134 0.000 2.267 263 E HA -0.231 4.180 4.350 0.102 0.000 0.197 263 E C 1.554 178.139 176.600 -0.025 0.000 0.998 263 E CA 1.372 57.764 56.400 -0.014 0.000 0.830 263 E CB -0.364 29.333 29.700 -0.006 0.000 0.751 263 E HN 0.702 nan 8.360 nan 0.000 0.491 264 H N 0.790 119.823 119.070 -0.063 0.000 2.561 264 H HA 0.042 4.659 4.556 0.103 0.000 0.278 264 H C 1.495 176.789 175.328 -0.057 0.000 1.014 264 H CA 0.614 56.625 56.048 -0.062 0.000 1.211 264 H CB -0.212 29.523 29.762 -0.045 0.000 1.365 264 H HN 0.276 nan 8.280 nan 0.000 0.594 265 L N 0.927 121.886 121.223 -0.441 0.000 2.640 265 L HA 0.237 4.638 4.340 0.102 0.000 0.230 265 L C 0.601 177.322 176.870 -0.248 0.000 1.123 265 L CA -0.120 54.546 54.840 -0.289 0.000 0.900 265 L CB 0.343 42.268 42.059 -0.224 0.000 1.146 265 L HN 0.059 nan 8.230 nan 0.000 0.484 266 I N 0.520 120.874 120.570 -0.361 0.000 2.638 266 I HA 0.044 4.275 4.170 0.102 0.000 0.286 266 I C -0.067 175.898 176.117 -0.253 0.000 1.088 266 I CA 0.225 61.273 61.300 -0.420 0.000 1.397 266 I CB 0.974 38.707 38.000 -0.445 0.000 1.414 266 I HN -0.028 nan 8.210 nan 0.000 0.566 267 D N 6.863 127.132 120.400 -0.219 0.000 2.460 267 D HA 0.192 4.893 4.640 0.102 0.000 0.232 267 D C 0.294 176.589 176.300 -0.008 0.000 1.079 267 D CA -0.467 53.450 54.000 -0.139 0.000 0.864 267 D CB 1.128 41.761 40.800 -0.278 0.000 1.048 267 D HN 0.252 nan 8.370 nan 0.000 0.523 268 M N 1.688 121.273 119.600 -0.024 0.000 2.581 268 M HA 0.081 4.622 4.480 0.102 0.000 0.224 268 M C -0.181 176.173 176.300 0.089 0.000 1.171 268 M CA -0.119 55.196 55.300 0.024 0.000 0.993 268 M CB -0.696 31.875 32.600 -0.048 0.000 1.685 268 M HN 0.215 nan 8.290 nan 0.000 0.479 269 D N 1.130 121.575 120.400 0.075 0.000 2.472 269 D HA -0.073 4.628 4.640 0.102 0.000 0.237 269 D C 1.634 177.985 176.300 0.084 0.000 1.141 269 D CA 0.347 54.363 54.000 0.026 0.000 0.875 269 D CB 0.515 41.304 40.800 -0.018 0.000 1.192 269 D HN 0.470 nan 8.370 nan 0.000 0.450 270 H N 0.951 120.064 119.070 0.071 0.000 2.456 270 H HA -0.086 4.530 4.556 0.100 0.000 0.296 270 H C 0.505 175.945 175.328 0.187 0.000 1.079 270 H CA 1.000 57.090 56.048 0.070 0.000 1.322 270 H CB 0.266 29.854 29.762 -0.291 0.000 1.388 270 H HN 0.360 nan 8.280 nan 0.000 0.538 271 E N 0.997 121.231 120.200 0.057 0.000 2.371 271 E HA 0.150 4.561 4.350 0.102 0.000 0.194 271 E C 2.221 179.032 176.600 0.353 0.000 1.012 271 E CA 0.709 57.237 56.400 0.214 0.000 0.860 271 E CB 0.257 29.982 29.700 0.042 0.000 0.811 271 E HN 0.597 nan 8.360 nan 0.000 0.502 272 A N 0.211 123.211 122.820 0.300 0.000 1.911 272 A HA 0.176 4.557 4.320 0.102 0.000 0.212 272 A C 1.080 178.834 177.584 0.283 0.000 1.189 272 A CA 0.272 52.476 52.037 0.279 0.000 0.639 272 A CB 0.440 19.663 19.000 0.372 0.000 0.839 272 A HN 0.090 nan 8.150 nan 0.000 0.449 273 S N -0.191 115.720 115.700 0.352 0.000 2.552 273 S HA 0.678 5.209 4.470 0.102 0.000 0.314 273 S C -0.831 174.090 174.600 0.535 0.000 1.099 273 S CA -0.579 57.790 58.200 0.282 0.000 1.070 273 S CB 0.868 64.240 63.200 0.286 0.000 0.998 273 S HN 0.459 nan 8.310 nan 0.000 0.474 274 F N 0.661 120.834 119.950 0.371 0.000 2.824 274 F HA 0.929 5.511 4.527 0.091 0.000 0.330 274 F C -1.328 174.313 175.800 -0.264 0.000 1.175 274 F CA -1.553 56.492 58.000 0.075 0.000 0.974 274 F CB 0.957 40.047 39.000 0.149 0.000 1.430 274 F HN 0.428 nan 8.300 nan 0.000 0.507 275 F N 0.077 119.707 119.950 -0.534 0.000 2.654 275 F HA 0.753 5.337 4.527 0.095 0.000 0.314 275 F C -0.851 174.503 175.800 -0.743 0.000 1.116 275 F CA -0.765 56.767 58.000 -0.780 0.000 1.017 275 F CB 1.662 39.840 39.000 -1.369 0.000 1.285 275 F HN 1.052 nan 8.300 nan 0.000 0.448 276 G N 1.996 110.024 108.800 -1.287 0.000 2.559 276 G HA2 0.927 4.948 3.960 0.102 0.000 0.291 276 G HA3 0.927 4.948 3.960 0.102 0.000 0.291 276 G C -2.363 171.895 174.900 -1.071 0.000 1.424 276 G CA -0.259 44.157 45.100 -1.141 0.000 0.786 276 G HN 1.609 nan 8.290 nan 0.000 0.485 277 A N -0.920 121.665 122.820 -0.392 0.000 2.599 277 A HA 0.910 5.291 4.320 0.102 0.000 0.294 277 A C -1.497 176.252 177.584 0.275 0.000 1.055 277 A CA -0.402 51.578 52.037 -0.096 0.000 0.683 277 A CB 1.048 19.914 19.000 -0.223 0.000 1.278 277 A HN 2.277 nan 8.150 nan 0.000 0.412 278 F N -0.263 119.877 119.950 0.317 0.000 2.641 278 F HA 0.776 5.357 4.527 0.091 0.000 0.308 278 F C -1.100 174.739 175.800 0.065 0.000 1.105 278 F CA -1.257 56.880 58.000 0.228 0.000 0.964 278 F CB 0.554 39.702 39.000 0.246 0.000 1.294 278 F HN 0.576 nan 8.300 nan 0.000 0.442 279 L N 2.394 123.654 121.223 0.063 0.000 2.473 279 L HA 0.565 4.966 4.340 0.102 0.000 0.265 279 L C 0.431 177.374 176.870 0.122 0.000 1.243 279 L CA 0.496 55.170 54.840 -0.277 0.000 0.822 279 L CB 1.212 43.123 42.059 -0.247 0.000 1.101 279 L HN 0.834 nan 8.230 nan 0.000 0.507 280 V N -1.385 118.562 119.914 0.056 0.000 6.590 280 V HA 1.007 5.188 4.120 0.102 0.000 0.138 280 V C 0.502 176.684 176.094 0.147 0.000 1.352 280 V CA -0.027 62.383 62.300 0.184 0.000 1.047 280 V CB -0.148 31.799 31.823 0.207 0.000 2.186 280 V HN 1.370 nan 8.190 nan 0.000 0.323 281 G N 0.000 108.933 108.800 0.222 0.000 5.446 281 G HA2 0.000 4.021 3.960 0.102 0.000 0.244 281 G HA3 0.000 4.021 3.960 0.102 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