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 1c4p_1_D DATA FIRST_RESID 149 DATA SEQUENCE KPIQNQAKSV DVEYTVQFTP LNPDDDFRPG LKDTKLLKTL AIGDTITSQE DATA SEQUENCE LLAQAQSILN KTHPGYTIYE RDSSIVTHDN DIFRTILPMD QEFTYHVKNR DATA SEQUENCE EQAYEINKKS GLNEEINNTD LISEKYYVLK KG 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 149 K HA 0.000 nan 4.320 nan 0.000 0.191 149 K C 0.000 176.581 176.600 -0.031 0.000 0.988 149 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 149 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 150 P HA 0.180 nan 4.420 nan 0.000 0.231 150 P C -0.553 176.740 177.300 -0.011 0.000 1.756 150 P CA -0.414 62.676 63.100 -0.016 0.000 0.990 150 P CB -0.596 31.096 31.700 -0.012 0.000 1.973 151 I N -1.745 118.817 120.570 -0.013 0.000 2.933 151 I HA -0.053 4.118 4.170 0.001 0.000 0.301 151 I C 1.281 177.396 176.117 -0.004 0.000 1.163 151 I CA 0.475 61.771 61.300 -0.007 0.000 1.629 151 I CB -0.786 37.207 38.000 -0.010 0.000 1.530 151 I HN 0.175 nan 8.210 nan 0.000 0.755 152 Q N 2.768 122.568 119.800 -0.001 0.000 1.922 152 Q HA -0.044 4.297 4.340 0.001 0.000 0.201 152 Q C 0.800 176.800 176.000 -0.001 0.000 0.979 152 Q CA 1.121 56.923 55.803 -0.003 0.000 0.841 152 Q CB -0.074 28.662 28.738 -0.003 0.000 0.903 152 Q HN 0.719 nan 8.270 nan 0.000 0.431 153 N N 1.977 120.679 118.700 0.004 0.000 2.719 153 N HA -0.002 4.738 4.740 0.001 0.000 0.243 153 N C -1.105 174.415 175.510 0.017 0.000 1.104 153 N CA 0.166 53.219 53.050 0.006 0.000 0.981 153 N CB 0.439 38.926 38.487 0.001 0.000 1.290 153 N HN 0.210 nan 8.380 nan 0.000 0.513 154 Q N 1.737 121.544 119.800 0.012 0.000 2.330 154 Q HA 0.211 4.552 4.340 0.001 0.000 0.279 154 Q C -0.280 175.735 176.000 0.025 0.000 1.024 154 Q CA -0.425 55.388 55.803 0.016 0.000 0.900 154 Q CB 0.647 29.389 28.738 0.008 0.000 1.221 154 Q HN 0.604 nan 8.270 nan 0.000 0.396 155 A N 4.199 127.038 122.820 0.033 0.000 2.531 155 A HA -0.021 4.299 4.320 0.001 0.000 0.236 155 A C 0.396 178.000 177.584 0.034 0.000 1.062 155 A CA 0.295 52.357 52.037 0.041 0.000 0.760 155 A CB 0.369 19.398 19.000 0.049 0.000 0.995 155 A HN 0.971 nan 8.150 nan 0.000 0.501 156 K N 0.750 121.171 120.400 0.036 0.000 2.099 156 K HA 0.117 4.438 4.320 0.001 0.000 0.203 156 K C 0.247 176.867 176.600 0.033 0.000 1.047 156 K CA 1.077 57.382 56.287 0.030 0.000 0.963 156 K CB 0.112 32.629 32.500 0.029 0.000 0.759 156 K HN 0.546 nan 8.250 nan 0.000 0.451 157 S N 0.177 115.901 115.700 0.040 0.000 2.548 157 S HA 0.471 4.942 4.470 0.001 0.000 0.286 157 S C -1.261 173.372 174.600 0.055 0.000 1.098 157 S CA -0.817 57.409 58.200 0.044 0.000 0.930 157 S CB 2.484 65.708 63.200 0.040 0.000 1.070 157 S HN -0.116 nan 8.310 nan 0.000 0.480 158 V N 2.684 122.636 119.914 0.063 0.000 2.443 158 V HA 0.348 4.469 4.120 0.001 0.000 0.293 158 V C -1.045 175.098 176.094 0.082 0.000 1.021 158 V CA -0.941 61.408 62.300 0.081 0.000 0.848 158 V CB 1.811 33.698 31.823 0.107 0.000 0.998 158 V HN 0.769 nan 8.190 nan 0.000 0.424 159 D N 3.703 124.148 120.400 0.074 0.000 2.344 159 D HA 0.205 4.846 4.640 0.001 0.000 0.253 159 D C -0.065 176.286 176.300 0.085 0.000 1.255 159 D CA 0.188 54.230 54.000 0.069 0.000 0.894 159 D CB 1.850 42.682 40.800 0.054 0.000 1.067 159 D HN 0.261 nan 8.370 nan 0.000 0.492 160 V N 3.665 123.638 119.914 0.098 0.000 2.389 160 V HA 0.087 4.207 4.120 0.001 0.000 0.264 160 V C 0.726 176.883 176.094 0.105 0.000 1.049 160 V CA -0.316 62.056 62.300 0.120 0.000 0.932 160 V CB 0.685 32.600 31.823 0.153 0.000 1.011 160 V HN 0.347 nan 8.190 nan 0.000 0.475 161 E N 3.121 123.374 120.200 0.087 0.000 2.242 161 E HA 0.488 4.838 4.350 0.001 0.000 0.275 161 E C -1.464 175.212 176.600 0.126 0.000 1.002 161 E CA -0.589 55.862 56.400 0.086 0.000 0.841 161 E CB 1.754 31.476 29.700 0.037 0.000 1.109 161 E HN 0.623 nan 8.360 nan 0.000 0.394 162 Y N 1.308 121.606 120.300 -0.004 0.000 2.391 162 Y HA 0.437 4.987 4.550 0.001 0.000 0.341 162 Y C -0.981 174.909 175.900 -0.016 0.000 0.965 162 Y CA -0.410 57.684 58.100 -0.010 0.000 1.067 162 Y CB 2.118 40.586 38.460 0.014 0.000 1.199 162 Y HN 0.434 nan 8.280 nan 0.000 0.450 163 T N 5.774 119.903 114.554 -0.707 0.000 2.952 163 T HA 0.611 4.961 4.350 0.001 0.000 0.305 163 T C -2.252 171.992 174.700 -0.759 0.000 1.064 163 T CA -0.569 61.223 62.100 -0.513 0.000 1.008 163 T CB 0.982 69.677 68.868 -0.288 0.000 1.078 163 T HN 0.620 nan 8.240 nan 0.000 0.459 164 V N 5.253 124.848 119.914 -0.532 0.000 2.709 164 V HA 0.700 4.821 4.120 0.001 0.000 0.308 164 V C -0.998 174.707 176.094 -0.649 0.000 1.062 164 V CA -0.545 61.426 62.300 -0.550 0.000 0.901 164 V CB 1.875 33.477 31.823 -0.369 0.000 1.003 164 V HN 0.973 nan 8.190 nan 0.000 0.425 165 Q N 5.089 124.524 119.800 -0.609 0.000 2.322 165 Q HA 0.551 4.891 4.340 0.001 0.000 0.265 165 Q C -2.030 173.644 176.000 -0.544 0.000 0.985 165 Q CA -0.547 54.966 55.803 -0.483 0.000 0.849 165 Q CB 1.622 30.196 28.738 -0.273 0.000 1.274 165 Q HN 0.697 nan 8.270 nan 0.000 0.449 166 F N 1.384 121.313 119.950 -0.036 0.000 2.443 166 F HA 0.443 4.970 4.527 0.001 0.000 0.335 166 F C 0.224 175.857 175.800 -0.278 0.000 1.104 166 F CA -0.715 57.214 58.000 -0.118 0.000 1.013 166 F CB 2.163 41.111 39.000 -0.087 0.000 1.136 166 F HN 0.396 nan 8.300 nan 0.000 0.470 167 T N 1.151 115.603 114.554 -0.170 0.000 2.847 167 T HA 0.487 4.837 4.350 0.001 0.000 0.291 167 T C -3.043 171.527 174.700 -0.217 0.000 0.998 167 T CA -2.494 59.456 62.100 -0.249 0.000 0.967 167 T CB 1.689 70.463 68.868 -0.156 0.000 0.954 167 T HN 0.204 nan 8.240 nan 0.000 0.441 168 P HA 0.191 nan 4.420 nan 0.000 0.271 168 P C 1.150 178.459 177.300 0.014 0.000 1.216 168 P CA -0.579 62.364 63.100 -0.260 0.000 0.771 168 P CB 1.303 32.751 31.700 -0.419 0.000 0.864 169 L N 2.376 123.648 121.223 0.083 0.000 1.951 169 L HA -0.221 4.119 4.340 0.001 0.000 0.222 169 L C 0.947 177.797 176.870 -0.034 0.000 1.078 169 L CA 1.848 56.686 54.840 -0.003 0.000 0.778 169 L CB -0.820 41.163 42.059 -0.127 0.000 0.893 169 L HN 0.438 nan 8.230 nan 0.000 0.436 170 N N 1.023 119.708 118.700 -0.026 0.000 2.405 170 N HA 0.107 4.848 4.740 0.001 0.000 0.260 170 N C -2.296 173.222 175.510 0.014 0.000 1.152 170 N CA -1.131 51.909 53.050 -0.017 0.000 0.948 170 N CB 0.324 38.799 38.487 -0.020 0.000 1.111 170 N HN 0.092 nan 8.380 nan 0.000 0.485 171 P HA -0.161 nan 4.420 nan 0.000 0.245 171 P C -0.862 176.468 177.300 0.049 0.000 1.123 171 P CA 0.618 63.732 63.100 0.023 0.000 0.853 171 P CB 0.345 32.056 31.700 0.017 0.000 0.786 172 D N 2.595 123.039 120.400 0.072 0.000 2.192 172 D HA 0.095 4.736 4.640 0.001 0.000 0.246 172 D C 0.256 176.643 176.300 0.144 0.000 1.042 172 D CA -0.409 53.671 54.000 0.134 0.000 0.847 172 D CB 1.743 42.689 40.800 0.242 0.000 1.186 172 D HN 0.104 nan 8.370 nan 0.000 0.461 173 D N 1.437 121.916 120.400 0.131 0.000 2.327 173 D HA -0.044 4.597 4.640 0.001 0.000 0.205 173 D C 0.677 177.058 176.300 0.136 0.000 0.989 173 D CA 0.552 54.622 54.000 0.116 0.000 0.873 173 D CB 0.465 41.312 40.800 0.079 0.000 0.955 173 D HN 0.330 nan 8.370 nan 0.000 0.515 174 D N -0.529 119.970 120.400 0.165 0.000 2.355 174 D HA -0.062 4.579 4.640 0.001 0.000 0.218 174 D C 0.011 176.425 176.300 0.190 0.000 1.004 174 D CA -0.005 54.086 54.000 0.153 0.000 0.880 174 D CB -0.095 40.791 40.800 0.144 0.000 0.911 174 D HN 0.226 nan 8.370 nan 0.000 0.528 175 F N 2.702 122.709 119.950 0.095 0.000 2.438 175 F HA 0.136 4.664 4.527 0.001 0.000 0.360 175 F C 0.785 176.638 175.800 0.088 0.000 1.118 175 F CA -0.690 57.349 58.000 0.064 0.000 1.164 175 F CB 0.428 39.369 39.000 -0.098 0.000 1.131 175 F HN -0.446 nan 8.300 nan 0.000 0.527 176 R N 8.207 128.637 120.500 -0.118 0.000 2.309 176 R HA 0.200 4.540 4.340 0.001 0.000 0.331 176 R C -2.392 173.952 176.300 0.073 0.000 1.116 176 R CA -1.367 54.723 56.100 -0.016 0.000 0.970 176 R CB 0.041 30.283 30.300 -0.097 0.000 1.024 176 R HN 0.425 nan 8.270 nan 0.000 0.472 177 P HA 0.247 nan 4.420 nan 0.000 0.278 177 P C 0.244 177.606 177.300 0.103 0.000 1.258 177 P CA -0.065 63.147 63.100 0.186 0.000 0.811 177 P CB 1.161 32.972 31.700 0.186 0.000 1.063 178 G N -0.631 108.223 108.800 0.091 0.000 2.184 178 G HA2 -0.188 3.773 3.960 0.001 0.000 0.206 178 G HA3 -0.188 3.773 3.960 0.001 0.000 0.206 178 G C -0.246 174.682 174.900 0.047 0.000 0.995 178 G CA -0.037 45.092 45.100 0.049 0.000 0.651 178 G HN 0.658 nan 8.290 nan 0.000 0.511 179 L N 1.459 122.735 121.223 0.088 0.000 2.455 179 L HA 0.639 4.979 4.340 0.001 0.000 0.272 179 L C 0.550 177.453 176.870 0.055 0.000 1.174 179 L CA -0.001 54.889 54.840 0.084 0.000 0.869 179 L CB 0.670 42.839 42.059 0.184 0.000 1.130 179 L HN 0.201 nan 8.230 nan 0.000 0.474 180 K N 3.607 124.025 120.400 0.029 0.000 2.240 180 K HA 0.310 4.631 4.320 0.001 0.000 0.271 180 K C -0.769 175.845 176.600 0.023 0.000 1.018 180 K CA -0.331 55.961 56.287 0.010 0.000 0.874 180 K CB 0.703 33.202 32.500 -0.002 0.000 1.098 180 K HN 0.826 nan 8.250 nan 0.000 0.458 181 D N 1.626 122.037 120.400 0.019 0.000 2.582 181 D HA 0.027 4.667 4.640 0.001 0.000 0.246 181 D C -0.614 175.706 176.300 0.034 0.000 1.334 181 D CA -0.378 53.650 54.000 0.046 0.000 0.805 181 D CB 0.414 41.273 40.800 0.097 0.000 1.087 181 D HN 0.254 nan 8.370 nan 0.000 0.499 182 T N 1.730 116.284 114.554 -0.000 0.000 2.831 182 T HA 0.170 4.520 4.350 0.001 0.000 0.291 182 T C 0.223 174.947 174.700 0.041 0.000 0.981 182 T CA 0.120 62.220 62.100 -0.001 0.000 1.174 182 T CB 0.309 69.164 68.868 -0.022 0.000 0.929 182 T HN 0.370 nan 8.240 nan 0.000 0.532 183 K N 2.310 122.759 120.400 0.082 0.000 2.378 183 K HA 0.597 4.917 4.320 0.001 0.000 0.252 183 K C -1.050 175.609 176.600 0.098 0.000 0.931 183 K CA -1.251 55.091 56.287 0.092 0.000 0.794 183 K CB 1.312 33.882 32.500 0.116 0.000 1.181 183 K HN 0.271 nan 8.250 nan 0.000 0.425 184 L N 4.176 125.441 121.223 0.069 0.000 2.433 184 L HA 0.103 4.444 4.340 0.001 0.000 0.275 184 L C 0.313 177.224 176.870 0.067 0.000 1.128 184 L CA -0.179 54.701 54.840 0.066 0.000 0.875 184 L CB 0.476 42.564 42.059 0.048 0.000 1.171 184 L HN 0.951 nan 8.230 nan 0.000 0.463 185 L N 4.749 126.019 121.223 0.079 0.000 2.102 185 L HA 0.238 4.578 4.340 0.001 0.000 0.202 185 L C 0.709 177.605 176.870 0.044 0.000 1.076 185 L CA 1.269 56.143 54.840 0.056 0.000 0.761 185 L CB -0.136 41.959 42.059 0.061 0.000 0.921 185 L HN 0.721 nan 8.230 nan 0.000 0.444 186 K N -2.580 117.854 120.400 0.056 0.000 2.617 186 K HA 0.391 4.712 4.320 0.001 0.000 0.293 186 K C -1.257 175.377 176.600 0.056 0.000 1.034 186 K CA -0.622 55.694 56.287 0.049 0.000 0.884 186 K CB 1.887 34.415 32.500 0.047 0.000 1.541 186 K HN -0.349 nan 8.250 nan 0.000 0.409 187 T N 1.839 116.421 114.554 0.047 0.000 2.815 187 T HA 0.562 4.912 4.350 0.001 0.000 0.289 187 T C -0.804 173.923 174.700 0.046 0.000 1.000 187 T CA -0.588 61.541 62.100 0.049 0.000 0.958 187 T CB 0.302 69.194 68.868 0.039 0.000 0.944 187 T HN 0.248 nan 8.240 nan 0.000 0.442 188 L N 1.613 122.869 121.223 0.055 0.000 2.230 188 L HA 0.960 5.300 4.340 0.001 0.000 0.255 188 L C 0.008 176.903 176.870 0.042 0.000 1.039 188 L CA -1.507 53.361 54.840 0.046 0.000 0.846 188 L CB 1.568 43.658 42.059 0.052 0.000 1.419 188 L HN 0.620 nan 8.230 nan 0.000 0.435 189 A N 0.291 123.129 122.820 0.031 0.000 2.330 189 A HA 0.673 4.993 4.320 0.001 0.000 0.329 189 A C -0.266 177.330 177.584 0.019 0.000 1.135 189 A CA -0.665 51.387 52.037 0.025 0.000 0.817 189 A CB 0.765 19.776 19.000 0.019 0.000 1.269 189 A HN 0.422 nan 8.150 nan 0.000 0.469 190 I N 0.704 121.284 120.570 0.016 0.000 3.058 190 I HA 0.095 4.265 4.170 0.001 0.000 0.299 190 I C 1.744 177.860 176.117 -0.002 0.000 1.238 190 I CA 2.249 63.551 61.300 0.004 0.000 1.423 190 I CB -0.946 37.054 38.000 0.000 0.000 1.330 190 I HN 1.318 nan 8.210 nan 0.000 0.589 191 G N 3.847 112.639 108.800 -0.012 0.000 2.377 191 G HA2 -0.259 3.702 3.960 0.001 0.000 0.250 191 G HA3 -0.259 3.702 3.960 0.001 0.000 0.250 191 G C 0.280 175.203 174.900 0.039 0.000 1.039 191 G CA 0.329 45.438 45.100 0.016 0.000 0.625 191 G HN 0.601 nan 8.290 nan 0.000 0.526 192 D N 1.692 122.093 120.400 0.002 0.000 2.419 192 D HA 0.482 5.122 4.640 0.001 0.000 0.236 192 D C 1.213 177.475 176.300 -0.063 0.000 1.165 192 D CA 1.275 55.271 54.000 -0.006 0.000 0.882 192 D CB 0.964 41.766 40.800 0.003 0.000 1.201 192 D HN 0.634 nan 8.370 nan 0.000 0.443 193 T N -1.531 112.982 114.554 -0.069 0.000 2.950 193 T HA 0.801 5.151 4.350 0.001 0.000 0.288 193 T C 0.049 174.720 174.700 -0.048 0.000 1.035 193 T CA -0.858 61.152 62.100 -0.150 0.000 1.028 193 T CB 1.018 69.764 68.868 -0.204 0.000 1.109 193 T HN 0.282 nan 8.240 nan 0.000 0.514 194 I N 1.581 122.146 120.570 -0.008 0.000 2.649 194 I HA 0.347 4.517 4.170 0.001 0.000 0.289 194 I C 0.046 176.201 176.117 0.062 0.000 1.222 194 I CA -0.861 60.478 61.300 0.066 0.000 1.046 194 I CB 2.686 40.795 38.000 0.181 0.000 1.272 194 I HN 1.020 nan 8.210 nan 0.000 0.425 195 T N 0.351 114.897 114.554 -0.013 0.000 2.934 195 T HA 0.268 4.619 4.350 0.001 0.000 0.283 195 T C 1.197 175.785 174.700 -0.186 0.000 1.005 195 T CA -0.127 61.920 62.100 -0.089 0.000 1.041 195 T CB 1.730 70.536 68.868 -0.104 0.000 1.042 195 T HN 0.656 nan 8.240 nan 0.000 0.505 196 S N 1.269 116.671 115.700 -0.496 0.000 2.400 196 S HA -0.233 4.238 4.470 0.001 0.000 0.232 196 S C 1.912 176.350 174.600 -0.270 0.000 1.025 196 S CA 1.020 58.832 58.200 -0.646 0.000 0.993 196 S CB -0.763 61.651 63.200 -1.310 0.000 0.808 196 S HN 0.753 nan 8.310 nan 0.000 0.478 197 Q N 1.420 121.091 119.800 -0.215 0.000 2.096 197 Q HA -0.077 4.263 4.340 0.001 0.000 0.204 197 Q C 2.258 178.199 176.000 -0.098 0.000 0.982 197 Q CA 1.977 57.706 55.803 -0.122 0.000 0.850 197 Q CB -0.348 28.332 28.738 -0.097 0.000 0.901 197 Q HN 0.747 nan 8.270 nan 0.000 0.422 198 E N -0.256 119.882 120.200 -0.103 0.000 2.106 198 E HA -0.130 4.221 4.350 0.001 0.000 0.192 198 E C 1.854 178.370 176.600 -0.141 0.000 0.984 198 E CA 0.790 57.130 56.400 -0.100 0.000 0.806 198 E CB -0.054 29.598 29.700 -0.081 0.000 0.750 198 E HN 0.328 nan 8.360 nan 0.000 0.458 199 L N 0.489 121.634 121.223 -0.130 0.000 2.141 199 L HA -0.145 4.195 4.340 0.001 0.000 0.209 199 L C 2.466 179.292 176.870 -0.073 0.000 1.094 199 L CA 0.265 55.001 54.840 -0.174 0.000 0.763 199 L CB -0.301 41.784 42.059 0.043 0.000 0.908 199 L HN 0.197 nan 8.230 nan 0.000 0.437 200 L N 0.420 121.644 121.223 0.001 0.000 2.093 200 L HA -0.091 4.250 4.340 0.001 0.000 0.208 200 L C 2.618 179.450 176.870 -0.063 0.000 1.085 200 L CA 1.924 56.772 54.840 0.014 0.000 0.755 200 L CB -0.748 41.321 42.059 0.015 0.000 0.904 200 L HN 0.125 nan 8.230 nan 0.000 0.435 201 A N -1.193 121.582 122.820 -0.075 0.000 1.877 201 A HA -0.202 4.118 4.320 0.001 0.000 0.216 201 A C 2.141 179.680 177.584 -0.075 0.000 1.186 201 A CA 1.491 53.486 52.037 -0.070 0.000 0.620 201 A CB -0.570 18.389 19.000 -0.069 0.000 0.822 201 A HN 0.548 nan 8.150 nan 0.000 0.443 202 Q N -0.403 119.309 119.800 -0.146 0.000 2.170 202 Q HA -0.125 4.215 4.340 0.001 0.000 0.203 202 Q C 2.367 178.378 176.000 0.019 0.000 0.976 202 Q CA 1.593 57.301 55.803 -0.159 0.000 0.858 202 Q CB -0.702 27.728 28.738 -0.514 0.000 0.907 202 Q HN 0.673 nan 8.270 nan 0.000 0.433 203 A N 0.851 123.702 122.820 0.052 0.000 1.854 203 A HA -0.202 4.118 4.320 0.001 0.000 0.214 203 A C 2.118 179.788 177.584 0.145 0.000 1.192 203 A CA 1.342 53.506 52.037 0.212 0.000 0.611 203 A CB -0.536 18.451 19.000 -0.022 0.000 0.832 203 A HN 0.369 nan 8.150 nan 0.000 0.442 204 Q N -0.547 119.246 119.800 -0.012 0.000 2.061 204 Q HA -0.177 4.163 4.340 0.001 0.000 0.204 204 Q C 2.456 178.461 176.000 0.009 0.000 0.984 204 Q CA 1.857 57.642 55.803 -0.030 0.000 0.846 204 Q CB -0.319 28.392 28.738 -0.045 0.000 0.902 204 Q HN 0.655 nan 8.270 nan 0.000 0.421 205 S N 0.313 116.028 115.700 0.025 0.000 2.368 205 S HA -0.111 4.359 4.470 0.001 0.000 0.225 205 S C 1.879 176.522 174.600 0.071 0.000 1.030 205 S CA 0.819 59.040 58.200 0.034 0.000 0.999 205 S CB -0.141 63.071 63.200 0.021 0.000 0.844 205 S HN 0.312 nan 8.310 nan 0.000 0.459 206 I N 0.924 121.581 120.570 0.145 0.000 2.394 206 I HA -0.109 4.062 4.170 0.001 0.000 0.251 206 I C 2.256 178.476 176.117 0.172 0.000 1.136 206 I CA 0.604 62.027 61.300 0.204 0.000 1.425 206 I CB -0.239 37.961 38.000 0.334 0.000 1.079 206 I HN 0.332 nan 8.210 nan 0.000 0.425 207 L N 1.021 122.292 121.223 0.080 0.000 2.017 207 L HA -0.222 4.118 4.340 0.001 0.000 0.208 207 L C 1.917 178.747 176.870 -0.067 0.000 1.073 207 L CA 2.051 56.755 54.840 -0.226 0.000 0.745 207 L CB -0.843 40.947 42.059 -0.449 0.000 0.894 207 L HN 0.244 nan 8.230 nan 0.000 0.432 208 N N -1.166 117.522 118.700 -0.019 0.000 2.381 208 N HA -0.147 4.594 4.740 0.001 0.000 0.182 208 N C 1.329 176.841 175.510 0.002 0.000 1.025 208 N CA 0.555 53.605 53.050 -0.000 0.000 0.888 208 N CB 0.044 38.533 38.487 0.002 0.000 0.965 208 N HN 0.310 nan 8.380 nan 0.000 0.438 209 K N 0.239 120.646 120.400 0.011 0.000 2.211 209 K HA 0.026 4.347 4.320 0.001 0.000 0.201 209 K C 2.181 178.765 176.600 -0.027 0.000 1.052 209 K CA 1.026 57.315 56.287 0.003 0.000 0.973 209 K CB 0.021 32.534 32.500 0.022 0.000 0.766 209 K HN 0.336 nan 8.250 nan 0.000 0.466 210 T N -2.068 112.473 114.554 -0.020 0.000 2.988 210 T HA 0.046 4.396 4.350 0.001 0.000 0.240 210 T C 1.107 175.597 174.700 -0.350 0.000 1.014 210 T CA 0.366 62.394 62.100 -0.120 0.000 1.155 210 T CB -0.135 68.763 68.868 0.051 0.000 0.872 210 T HN 0.098 nan 8.240 nan 0.000 0.440 211 H N 2.914 121.895 119.070 -0.148 0.000 2.355 211 H HA 0.357 4.914 4.556 0.001 0.000 0.232 211 H C -2.659 172.673 175.328 0.008 0.000 1.422 211 H CA -1.890 54.061 56.048 -0.162 0.000 1.261 211 H CB 0.410 29.977 29.762 -0.324 0.000 1.595 211 H HN 0.428 nan 8.280 nan 0.000 0.529 212 P HA -0.002 nan 4.420 nan 0.000 0.266 212 P C 1.101 178.476 177.300 0.125 0.000 1.195 212 P CA 1.123 64.264 63.100 0.068 0.000 0.768 212 P CB 1.265 32.974 31.700 0.016 0.000 0.838 213 G N 0.958 109.811 108.800 0.089 0.000 2.179 213 G HA2 -0.201 3.759 3.960 0.001 0.000 0.220 213 G HA3 -0.201 3.759 3.960 0.001 0.000 0.220 213 G C -0.533 174.346 174.900 -0.036 0.000 0.990 213 G CA -0.372 44.745 45.100 0.027 0.000 0.646 213 G HN 0.502 nan 8.290 nan 0.000 0.517 214 Y N 0.794 121.115 120.300 0.035 0.000 2.468 214 Y HA 0.679 5.229 4.550 0.000 0.000 0.342 214 Y C 0.553 176.443 175.900 -0.017 0.000 1.021 214 Y CA -0.194 57.925 58.100 0.032 0.000 1.079 214 Y CB 2.440 40.955 38.460 0.090 0.000 1.226 214 Y HN 0.084 nan 8.280 nan 0.000 0.460 215 T N 3.801 118.443 114.554 0.147 0.000 2.887 215 T HA 0.449 4.799 4.350 0.001 0.000 0.288 215 T C -0.557 174.215 174.700 0.119 0.000 1.021 215 T CA -0.732 61.419 62.100 0.086 0.000 1.000 215 T CB 1.106 70.013 68.868 0.064 0.000 1.034 215 T HN 0.239 nan 8.240 nan 0.000 0.467 216 I N 2.940 123.551 120.570 0.068 0.000 2.618 216 I HA 0.059 4.229 4.170 0.001 0.000 0.284 216 I C 0.568 176.808 176.117 0.206 0.000 1.146 216 I CA 0.180 61.537 61.300 0.096 0.000 1.425 216 I CB 0.214 38.174 38.000 -0.065 0.000 1.383 216 I HN 0.779 nan 8.210 nan 0.000 0.562 217 Y N 6.475 126.873 120.300 0.163 0.000 2.447 217 Y HA 0.254 4.804 4.550 0.000 0.000 0.286 217 Y C 0.795 176.814 175.900 0.199 0.000 1.153 217 Y CA 0.432 58.628 58.100 0.159 0.000 1.241 217 Y CB 0.538 39.095 38.460 0.161 0.000 1.284 217 Y HN 0.650 nan 8.280 nan 0.000 0.520 218 E N 0.603 120.876 120.200 0.121 0.000 2.314 218 E HA 0.284 4.635 4.350 0.001 0.000 0.272 218 E C -1.353 175.405 176.600 0.264 0.000 0.884 218 E CA -1.027 55.392 56.400 0.033 0.000 0.753 218 E CB 1.582 31.283 29.700 0.002 0.000 1.213 218 E HN 0.159 nan 8.360 nan 0.000 0.432 219 R N 3.122 123.704 120.500 0.136 0.000 2.210 219 R HA 0.072 4.413 4.340 0.001 0.000 0.338 219 R C -0.133 176.095 176.300 -0.120 0.000 1.062 219 R CA -0.052 55.973 56.100 -0.125 0.000 0.902 219 R CB 0.612 30.858 30.300 -0.090 0.000 1.050 219 R HN 0.598 nan 8.270 nan 0.000 0.461 220 D N 1.718 121.991 120.400 -0.211 0.000 2.216 220 D HA -0.018 4.622 4.640 0.001 0.000 0.208 220 D C -0.530 175.676 176.300 -0.156 0.000 0.960 220 D CA 0.951 54.881 54.000 -0.118 0.000 0.861 220 D CB 0.481 41.166 40.800 -0.193 0.000 0.985 220 D HN 0.533 nan 8.370 nan 0.000 0.493 221 S N -1.938 113.609 115.700 -0.255 0.000 2.552 221 S HA 0.649 5.119 4.470 0.001 0.000 0.272 221 S C -1.266 173.187 174.600 -0.244 0.000 1.150 221 S CA -0.939 57.134 58.200 -0.212 0.000 0.849 221 S CB 1.715 64.806 63.200 -0.182 0.000 1.113 221 S HN -0.108 nan 8.310 nan 0.000 0.458 222 S N 1.877 117.459 115.700 -0.198 0.000 2.789 222 S HA 0.589 5.060 4.470 0.001 0.000 0.286 222 S C -0.997 173.462 174.600 -0.235 0.000 1.153 222 S CA -0.668 57.428 58.200 -0.173 0.000 1.084 222 S CB 0.580 63.745 63.200 -0.058 0.000 1.036 222 S HN 0.670 nan 8.310 nan 0.000 0.484 223 I N 2.721 123.147 120.570 -0.240 0.000 2.603 223 I HA 0.577 4.747 4.170 0.001 0.000 0.300 223 I C -0.496 175.430 176.117 -0.319 0.000 1.017 223 I CA -1.039 60.096 61.300 -0.275 0.000 1.098 223 I CB 2.045 39.896 38.000 -0.248 0.000 1.279 223 I HN 0.307 nan 8.210 nan 0.000 0.437 224 V N 3.977 123.656 119.914 -0.391 0.000 2.443 224 V HA 0.394 4.514 4.120 0.001 0.000 0.293 224 V C -0.099 175.618 176.094 -0.628 0.000 1.021 224 V CA -0.548 61.450 62.300 -0.504 0.000 0.848 224 V CB 1.841 33.280 31.823 -0.640 0.000 0.998 224 V HN 0.784 nan 8.190 nan 0.000 0.424 225 T N 4.076 118.338 114.554 -0.486 0.000 2.749 225 T HA 0.470 4.820 4.350 0.001 0.000 0.287 225 T C -0.472 174.011 174.700 -0.361 0.000 0.970 225 T CA -0.289 61.573 62.100 -0.396 0.000 0.980 225 T CB 0.218 68.955 68.868 -0.218 0.000 0.924 225 T HN 0.716 nan 8.240 nan 0.000 0.456 226 H N 2.140 121.210 119.070 0.000 0.000 2.597 226 H HA 0.233 4.790 4.556 0.001 0.000 0.303 226 H C 0.028 175.378 175.328 0.037 0.000 1.057 226 H CA -0.743 55.333 56.048 0.046 0.000 1.261 226 H CB 0.233 30.054 29.762 0.098 0.000 1.397 226 H HN 0.629 nan 8.280 nan 0.000 0.461 227 D N 3.969 124.443 120.400 0.124 0.000 2.916 227 D HA -0.323 4.317 4.640 0.001 0.000 0.211 227 D C 0.154 176.484 176.300 0.050 0.000 1.260 227 D CA 0.486 54.528 54.000 0.071 0.000 0.711 227 D CB -0.547 40.298 40.800 0.075 0.000 0.915 227 D HN 0.831 nan 8.370 nan 0.000 0.391 228 N N -0.054 118.660 118.700 0.024 0.000 2.778 228 N HA -0.171 4.570 4.740 0.001 0.000 0.249 228 N C -0.540 174.992 175.510 0.036 0.000 1.069 228 N CA 1.221 54.280 53.050 0.015 0.000 0.831 228 N CB -0.200 38.288 38.487 0.002 0.000 1.142 228 N HN 0.465 nan 8.380 nan 0.000 0.573 229 D N 0.113 120.559 120.400 0.076 0.000 2.344 229 D HA 0.214 4.855 4.640 0.001 0.000 0.244 229 D C 1.954 178.306 176.300 0.086 0.000 1.134 229 D CA -0.368 53.695 54.000 0.106 0.000 0.930 229 D CB 0.668 41.581 40.800 0.188 0.000 1.175 229 D HN 0.128 nan 8.370 nan 0.000 0.437 230 I N 0.013 120.641 120.570 0.097 0.000 2.277 230 I HA -0.102 4.069 4.170 0.001 0.000 0.243 230 I C 1.286 177.455 176.117 0.087 0.000 1.094 230 I CA 0.229 61.571 61.300 0.070 0.000 1.393 230 I CB -0.033 38.010 38.000 0.070 0.000 1.078 230 I HN 0.261 nan 8.210 nan 0.000 0.417 231 F N 4.023 123.994 119.950 0.036 0.000 2.578 231 F HA 0.144 4.671 4.527 0.000 0.000 0.381 231 F C 0.631 176.481 175.800 0.085 0.000 1.069 231 F CA -0.021 58.008 58.000 0.048 0.000 1.231 231 F CB 0.167 39.199 39.000 0.054 0.000 1.086 231 F HN -0.083 nan 8.300 nan 0.000 0.564 232 R N 3.588 123.590 120.500 -0.831 0.000 2.778 232 R HA 0.378 4.718 4.340 0.001 0.000 0.277 232 R C -0.695 175.087 176.300 -0.864 0.000 0.977 232 R CA -1.081 54.630 56.100 -0.648 0.000 0.950 232 R CB 1.746 31.797 30.300 -0.415 0.000 1.165 232 R HN 0.529 nan 8.270 nan 0.000 0.474 233 T N 2.977 117.294 114.554 -0.395 0.000 2.729 233 T HA 0.298 4.649 4.350 0.001 0.000 0.296 233 T C 0.378 174.921 174.700 -0.262 0.000 0.928 233 T CA -0.148 61.842 62.100 -0.185 0.000 1.045 233 T CB 0.122 69.052 68.868 0.102 0.000 0.902 233 T HN 0.275 nan 8.240 nan 0.000 0.500 234 I N 5.114 125.548 120.570 -0.227 0.000 2.291 234 I HA 0.265 4.435 4.170 0.001 0.000 0.290 234 I C 0.154 176.136 176.117 -0.225 0.000 1.050 234 I CA -0.517 60.652 61.300 -0.218 0.000 1.245 234 I CB 0.600 38.498 38.000 -0.171 0.000 1.405 234 I HN 0.368 nan 8.210 nan 0.000 0.478 235 L N 8.450 129.474 121.223 -0.331 0.000 2.418 235 L HA 0.377 4.717 4.340 0.001 0.000 0.265 235 L C -1.932 174.678 176.870 -0.434 0.000 1.143 235 L CA -1.784 52.730 54.840 -0.544 0.000 0.809 235 L CB 0.356 41.853 42.059 -0.937 0.000 1.124 235 L HN 0.366 nan 8.230 nan 0.000 0.456 236 P HA 0.038 nan 4.420 nan 0.000 0.276 236 P C 0.181 177.478 177.300 -0.006 0.000 1.253 236 P CA -0.293 62.729 63.100 -0.131 0.000 0.766 236 P CB 1.013 32.701 31.700 -0.020 0.000 0.845 237 M N 1.170 120.774 119.600 0.007 0.000 2.541 237 M HA 0.085 4.565 4.480 0.001 0.000 0.252 237 M C -0.272 176.077 176.300 0.083 0.000 1.125 237 M CA 1.259 56.596 55.300 0.062 0.000 1.091 237 M CB -0.370 32.219 32.600 -0.019 0.000 1.420 237 M HN 0.045 nan 8.290 nan 0.000 0.486 238 D N 2.358 122.801 120.400 0.071 0.000 2.388 238 D HA 0.165 4.805 4.640 0.001 0.000 0.221 238 D C 0.285 176.628 176.300 0.071 0.000 1.133 238 D CA 0.222 54.257 54.000 0.057 0.000 0.831 238 D CB 0.484 41.305 40.800 0.035 0.000 0.962 238 D HN 0.648 nan 8.370 nan 0.000 0.502 239 Q N -0.224 119.647 119.800 0.119 0.000 2.472 239 Q HA 0.243 4.583 4.340 0.001 0.000 0.281 239 Q C -0.977 175.119 176.000 0.160 0.000 0.997 239 Q CA -0.788 55.083 55.803 0.113 0.000 0.828 239 Q CB 1.796 30.597 28.738 0.106 0.000 1.443 239 Q HN -0.262 nan 8.270 nan 0.000 0.390 240 E N 1.553 121.787 120.200 0.057 0.000 2.404 240 E HA 0.377 4.727 4.350 0.001 0.000 0.261 240 E C -0.318 176.312 176.600 0.049 0.000 1.074 240 E CA 0.400 56.760 56.400 -0.067 0.000 0.917 240 E CB 0.331 29.981 29.700 -0.082 0.000 0.965 240 E HN 0.504 nan 8.360 nan 0.000 0.433 241 F N -2.406 117.565 119.950 0.036 0.000 2.831 241 F HA 0.582 5.109 4.527 0.001 0.000 0.318 241 F C -0.764 175.060 175.800 0.040 0.000 1.174 241 F CA -1.117 56.912 58.000 0.047 0.000 0.918 241 F CB 1.379 40.414 39.000 0.058 0.000 1.364 241 F HN 0.233 nan 8.300 nan 0.000 0.475 242 T N -0.483 114.312 114.554 0.402 0.000 2.971 242 T HA 0.517 4.868 4.350 0.001 0.000 0.304 242 T C -2.162 172.663 174.700 0.209 0.000 1.038 242 T CA -0.430 61.784 62.100 0.190 0.000 1.007 242 T CB 1.173 70.029 68.868 -0.019 0.000 1.055 242 T HN 0.996 nan 8.240 nan 0.000 0.451 243 Y N 4.362 124.691 120.300 0.049 0.000 2.323 243 Y HA 0.540 5.090 4.550 0.001 0.000 0.331 243 Y C -0.308 175.487 175.900 -0.174 0.000 1.092 243 Y CA -1.012 57.103 58.100 0.024 0.000 1.150 243 Y CB 0.899 39.439 38.460 0.133 0.000 1.200 243 Y HN 0.738 nan 8.280 nan 0.000 0.472 244 H N 5.243 123.916 119.070 -0.662 0.000 2.481 244 H HA 0.303 4.859 4.556 0.001 0.000 0.333 244 H C -0.611 174.126 175.328 -0.986 0.000 1.066 244 H CA -0.879 54.821 56.048 -0.580 0.000 1.209 244 H CB 1.711 31.326 29.762 -0.244 0.000 1.445 244 H HN 0.475 nan 8.280 nan 0.000 0.488 245 V N 4.225 123.803 119.914 -0.561 0.000 2.486 245 V HA -0.130 3.990 4.120 0.001 0.000 0.290 245 V C 0.991 177.017 176.094 -0.113 0.000 0.991 245 V CA 0.462 62.590 62.300 -0.286 0.000 1.142 245 V CB -0.427 31.367 31.823 -0.047 0.000 0.926 245 V HN 0.617 nan 8.190 nan 0.000 0.472 246 K N 4.718 125.118 120.400 0.000 0.000 2.436 246 K HA 0.004 4.324 4.320 0.001 0.000 0.275 246 K C 0.524 177.104 176.600 -0.033 0.000 0.999 246 K CA -0.284 55.988 56.287 -0.026 0.000 0.980 246 K CB 0.271 32.685 32.500 -0.144 0.000 0.919 246 K HN 0.735 nan 8.250 nan 0.000 0.484 247 N N 2.611 121.286 118.700 -0.043 0.000 2.479 247 N HA 0.098 4.839 4.740 0.001 0.000 0.257 247 N C -1.038 174.454 175.510 -0.031 0.000 1.232 247 N CA 0.121 53.154 53.050 -0.028 0.000 0.920 247 N CB 0.526 38.994 38.487 -0.031 0.000 1.105 247 N HN 0.738 nan 8.380 nan 0.000 0.444 248 R N 0.379 120.876 120.500 -0.006 0.000 2.774 248 R HA 0.308 4.649 4.340 0.001 0.000 0.279 248 R C -1.304 175.010 176.300 0.023 0.000 1.022 248 R CA -0.869 55.233 56.100 0.004 0.000 0.855 248 R CB 0.222 30.531 30.300 0.016 0.000 1.279 248 R HN 0.360 nan 8.270 nan 0.000 0.485 249 E N 1.337 121.557 120.200 0.033 0.000 2.373 249 E HA 0.035 4.385 4.350 0.001 0.000 0.267 249 E C -0.786 175.856 176.600 0.070 0.000 1.032 249 E CA -0.098 56.331 56.400 0.049 0.000 0.889 249 E CB 0.876 30.611 29.700 0.058 0.000 0.984 249 E HN 0.412 nan 8.360 nan 0.000 0.425 250 Q N 2.035 121.881 119.800 0.077 0.000 2.315 250 Q HA 0.221 4.562 4.340 0.001 0.000 0.289 250 Q C -1.205 174.888 176.000 0.154 0.000 1.044 250 Q CA 0.249 56.110 55.803 0.096 0.000 0.920 250 Q CB 0.676 29.462 28.738 0.081 0.000 1.214 250 Q HN 0.505 nan 8.270 nan 0.000 0.392 251 A N 4.767 127.663 122.820 0.126 0.000 2.327 251 A HA 0.604 4.924 4.320 0.001 0.000 0.283 251 A C -1.232 176.457 177.584 0.176 0.000 1.127 251 A CA -0.289 51.812 52.037 0.108 0.000 0.810 251 A CB 0.153 19.181 19.000 0.047 0.000 1.066 251 A HN 0.814 nan 8.150 nan 0.000 0.492 252 Y N -0.488 119.823 120.300 0.018 0.000 2.655 252 Y HA 0.765 5.315 4.550 0.001 0.000 0.336 252 Y C -0.763 175.145 175.900 0.014 0.000 1.154 252 Y CA -0.983 57.126 58.100 0.015 0.000 1.055 252 Y CB 1.143 39.611 38.460 0.013 0.000 1.295 252 Y HN 0.831 nan 8.280 nan 0.000 0.465 253 E N 1.909 122.140 120.200 0.051 0.000 2.392 253 E HA 0.423 4.773 4.350 0.001 0.000 0.279 253 E C -1.857 174.806 176.600 0.104 0.000 0.964 253 E CA -1.143 55.236 56.400 -0.035 0.000 0.777 253 E CB 2.894 32.570 29.700 -0.039 0.000 1.249 253 E HN 0.953 nan 8.360 nan 0.000 0.449 254 I N 2.259 122.873 120.570 0.072 0.000 2.347 254 I HA 0.138 4.308 4.170 0.001 0.000 0.294 254 I C -0.305 175.844 176.117 0.053 0.000 1.090 254 I CA -0.244 61.109 61.300 0.089 0.000 1.314 254 I CB -0.022 38.025 38.000 0.078 0.000 1.423 254 I HN 0.684 nan 8.210 nan 0.000 0.503 255 N N 6.689 125.422 118.700 0.056 0.000 2.417 255 N HA -0.081 4.659 4.740 0.001 0.000 0.272 255 N C 1.065 176.592 175.510 0.029 0.000 1.304 255 N CA -0.226 52.847 53.050 0.038 0.000 0.906 255 N CB 0.602 39.112 38.487 0.037 0.000 1.135 255 N HN 0.582 nan 8.380 nan 0.000 0.483 256 K N 3.231 123.644 120.400 0.022 0.000 2.113 256 K HA -0.230 4.090 4.320 0.001 0.000 0.208 256 K C 1.595 178.205 176.600 0.015 0.000 1.047 256 K CA 1.538 57.835 56.287 0.017 0.000 0.928 256 K CB -0.060 32.448 32.500 0.012 0.000 0.716 256 K HN 0.740 nan 8.250 nan 0.000 0.446 257 K N -0.088 120.321 120.400 0.015 0.000 2.305 257 K HA -0.013 4.307 4.320 0.001 0.000 0.199 257 K C 1.737 178.345 176.600 0.013 0.000 1.047 257 K CA 1.458 57.752 56.287 0.013 0.000 0.976 257 K CB 0.070 32.577 32.500 0.011 0.000 0.765 257 K HN 0.042 nan 8.250 nan 0.000 0.474 258 S N -0.945 114.764 115.700 0.016 0.000 2.506 258 S HA 0.251 4.721 4.470 0.001 0.000 0.219 258 S C 1.548 176.158 174.600 0.017 0.000 1.031 258 S CA 0.235 58.444 58.200 0.016 0.000 0.911 258 S CB 0.328 63.538 63.200 0.016 0.000 0.812 258 S HN 0.575 nan 8.310 nan 0.000 0.497 259 G N 1.156 109.969 108.800 0.022 0.000 2.184 259 G HA2 -0.217 3.744 3.960 0.001 0.000 0.264 259 G HA3 -0.217 3.744 3.960 0.001 0.000 0.264 259 G C -0.057 174.861 174.900 0.031 0.000 0.975 259 G CA 0.581 45.696 45.100 0.025 0.000 0.642 259 G HN 0.551 nan 8.290 nan 0.000 0.536 260 L N 0.142 121.383 121.223 0.031 0.000 2.352 260 L HA 0.485 4.826 4.340 0.001 0.000 0.269 260 L C 0.266 177.168 176.870 0.054 0.000 1.034 260 L CA -1.318 53.541 54.840 0.031 0.000 0.806 260 L CB 0.811 42.880 42.059 0.018 0.000 1.244 260 L HN -0.037 nan 8.230 nan 0.000 0.447 261 N N 1.537 120.267 118.700 0.050 0.000 2.520 261 N HA 0.230 4.971 4.740 0.001 0.000 0.273 261 N C -0.789 174.766 175.510 0.074 0.000 1.155 261 N CA 0.027 53.132 53.050 0.093 0.000 0.967 261 N CB 1.086 39.548 38.487 -0.042 0.000 1.092 261 N HN 0.532 nan 8.380 nan 0.000 0.457 262 E N 0.689 120.970 120.200 0.135 0.000 2.314 262 E HA 0.203 4.554 4.350 0.001 0.000 0.272 262 E C -0.882 175.800 176.600 0.137 0.000 0.884 262 E CA -0.625 55.832 56.400 0.095 0.000 0.753 262 E CB 2.126 31.870 29.700 0.072 0.000 1.213 262 E HN 0.398 nan 8.360 nan 0.000 0.432 263 E N 2.757 123.014 120.200 0.095 0.000 2.338 263 E HA 0.308 4.658 4.350 0.001 0.000 0.272 263 E C -0.115 176.536 176.600 0.086 0.000 1.029 263 E CA -0.042 56.422 56.400 0.107 0.000 0.872 263 E CB 0.875 30.615 29.700 0.067 0.000 1.015 263 E HN 0.357 nan 8.360 nan 0.000 0.417 264 I N -0.731 119.892 120.570 0.088 0.000 2.934 264 I HA 0.400 4.571 4.170 0.001 0.000 0.306 264 I C -0.387 175.764 176.117 0.056 0.000 1.110 264 I CA -1.159 60.176 61.300 0.059 0.000 1.019 264 I CB 1.856 39.883 38.000 0.045 0.000 1.227 264 I HN 0.269 nan 8.210 nan 0.000 0.434 265 N N 3.221 121.948 118.700 0.046 0.000 2.407 265 N HA 0.063 4.804 4.740 0.001 0.000 0.250 265 N C -0.462 175.078 175.510 0.049 0.000 1.236 265 N CA -0.101 52.977 53.050 0.047 0.000 0.879 265 N CB 0.293 38.805 38.487 0.043 0.000 1.088 265 N HN 0.583 nan 8.380 nan 0.000 0.450 266 N N 0.474 119.208 118.700 0.057 0.000 2.347 266 N HA 0.212 4.952 4.740 0.001 0.000 0.253 266 N C -0.550 174.999 175.510 0.066 0.000 1.274 266 N CA 0.384 53.471 53.050 0.062 0.000 0.941 266 N CB 0.921 39.452 38.487 0.074 0.000 1.200 266 N HN 0.418 nan 8.380 nan 0.000 0.514 267 T N 0.108 114.705 114.554 0.071 0.000 2.876 267 T HA 0.307 4.658 4.350 0.001 0.000 0.289 267 T C -1.142 173.615 174.700 0.094 0.000 1.014 267 T CA -0.655 61.487 62.100 0.070 0.000 0.986 267 T CB 1.818 70.709 68.868 0.039 0.000 1.021 267 T HN 0.275 nan 8.240 nan 0.000 0.458 268 D N 1.628 122.083 120.400 0.093 0.000 2.646 268 D HA 0.565 5.206 4.640 0.001 0.000 0.245 268 D C -1.336 174.968 176.300 0.008 0.000 1.099 268 D CA -0.500 53.552 54.000 0.087 0.000 0.849 268 D CB 1.967 42.879 40.800 0.187 0.000 1.448 268 D HN 0.260 nan 8.370 nan 0.000 0.489 269 L N 3.927 125.103 121.223 -0.079 0.000 2.343 269 L HA 0.546 4.886 4.340 0.001 0.000 0.278 269 L C -1.295 175.476 176.870 -0.166 0.000 0.996 269 L CA -0.421 54.361 54.840 -0.097 0.000 0.831 269 L CB 1.081 43.076 42.059 -0.107 0.000 1.232 269 L HN 0.355 nan 8.230 nan 0.000 0.413 270 I N 4.342 124.839 120.570 -0.121 0.000 2.307 270 I HA 0.367 4.537 4.170 0.001 0.000 0.289 270 I C -0.197 175.785 176.117 -0.225 0.000 1.021 270 I CA -0.224 60.989 61.300 -0.145 0.000 1.224 270 I CB 1.207 39.225 38.000 0.030 0.000 1.376 270 I HN 0.589 nan 8.210 nan 0.000 0.470 271 S N 6.161 121.702 115.700 -0.265 0.000 2.451 271 S HA 0.502 4.973 4.470 0.001 0.000 0.301 271 S C -0.454 173.968 174.600 -0.296 0.000 1.116 271 S CA -0.860 57.144 58.200 -0.326 0.000 1.093 271 S CB 1.594 64.635 63.200 -0.266 0.000 1.017 271 S HN 0.500 nan 8.310 nan 0.000 0.482 272 E N 1.535 121.524 120.200 -0.351 0.000 2.312 272 E HA 0.466 4.816 4.350 0.001 0.000 0.267 272 E C -1.052 175.348 176.600 -0.333 0.000 0.894 272 E CA -0.907 55.320 56.400 -0.288 0.000 0.773 272 E CB 2.175 31.813 29.700 -0.103 0.000 1.241 272 E HN 0.379 nan 8.360 nan 0.000 0.432 273 K N 1.703 121.859 120.400 -0.407 0.000 2.397 273 K HA 0.496 4.816 4.320 0.001 0.000 0.253 273 K C -1.580 174.754 176.600 -0.444 0.000 0.932 273 K CA -0.577 55.487 56.287 -0.372 0.000 0.795 273 K CB 1.400 33.696 32.500 -0.340 0.000 1.159 273 K HN 0.381 nan 8.250 nan 0.000 0.424 274 Y N 0.608 120.769 120.300 -0.232 0.000 2.524 274 Y HA 0.321 4.872 4.550 0.001 0.000 0.347 274 Y C -0.870 174.945 175.900 -0.140 0.000 1.005 274 Y CA -0.930 57.118 58.100 -0.087 0.000 1.025 274 Y CB 1.375 39.922 38.460 0.145 0.000 1.275 274 Y HN 0.407 nan 8.280 nan 0.000 0.460 275 Y N 1.939 122.424 120.300 0.309 0.000 2.313 275 Y HA 0.503 5.054 4.550 0.001 0.000 0.332 275 Y C 0.183 176.243 175.900 0.266 0.000 1.071 275 Y CA -0.962 57.274 58.100 0.227 0.000 1.169 275 Y CB 0.985 39.602 38.460 0.262 0.000 1.192 275 Y HN 0.332 nan 8.280 nan 0.000 0.487 276 V N 2.517 122.590 119.914 0.266 0.000 2.881 276 V HA 0.664 4.785 4.120 0.001 0.000 0.316 276 V C -0.678 175.575 176.094 0.265 0.000 1.070 276 V CA -1.265 61.174 62.300 0.230 0.000 0.976 276 V CB 2.101 33.967 31.823 0.072 0.000 1.038 276 V HN 0.637 nan 8.190 nan 0.000 0.446 277 L N 1.868 123.254 121.223 0.272 0.000 2.346 277 L HA 0.572 4.913 4.340 0.001 0.000 0.274 277 L C 0.038 176.894 176.870 -0.023 0.000 1.007 277 L CA -0.711 54.207 54.840 0.130 0.000 0.818 277 L CB 2.072 44.149 42.059 0.031 0.000 1.284 277 L HN 0.762 nan 8.230 nan 0.000 0.424 278 K N 3.621 123.836 120.400 -0.308 0.000 2.316 278 K HA 0.192 4.513 4.320 0.001 0.000 0.289 278 K C -0.469 175.924 176.600 -0.346 0.000 1.070 278 K CA -0.486 55.344 56.287 -0.762 0.000 0.928 278 K CB 0.540 32.651 32.500 -0.649 0.000 1.039 278 K HN 0.395 nan 8.250 nan 0.000 0.480 279 K N 2.882 123.107 120.400 -0.292 0.000 2.472 279 K HA 0.049 4.370 4.320 0.001 0.000 0.280 279 K C 0.475 177.000 176.600 -0.126 0.000 1.028 279 K CA 0.671 56.870 56.287 -0.147 0.000 1.045 279 K CB 0.328 32.766 32.500 -0.103 0.000 0.902 279 K HN 0.948 nan 8.250 nan 0.000 0.478 280 G N 0.000 108.748 108.800 -0.086 0.000 5.446 280 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 280 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 280 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 280 G HN 0.000 nan 8.290 nan 0.000 0.925