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 1nf3_1_C DATA FIRST_RESID 131 DATA SEQUENCE IVISMPQDFR PVSSIIDVDI LPETHRRVRL CKYGTEKPLG FYIRDGSSVR DATA SEQUENCE VTPHGLEKVP GIFISRLVPG GLAQSTGLLA VNDEVLEVNG IEVSGKSLDQ DATA SEQUENCE VTDMMIANSR NLIITVRPAN QRN 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 131 I HA 0.000 nan 4.170 nan 0.000 0.288 131 I C 0.000 176.119 176.117 0.003 0.000 1.063 131 I CA 0.000 61.301 61.300 0.002 0.000 1.566 131 I CB 0.000 38.001 38.000 0.002 0.000 1.214 132 V N 6.756 126.671 119.914 0.003 0.000 2.465 132 V HA 0.488 4.612 4.120 0.007 0.000 0.279 132 V C 0.133 176.230 176.094 0.005 0.000 1.045 132 V CA -0.165 62.137 62.300 0.004 0.000 0.938 132 V CB 1.491 33.316 31.823 0.004 0.000 0.986 132 V HN 0.386 nan 8.190 nan 0.000 0.467 133 I N 4.223 124.797 120.570 0.005 0.000 2.447 133 I HA 0.398 4.572 4.170 0.007 0.000 0.287 133 I C 0.562 176.684 176.117 0.008 0.000 1.023 133 I CA -0.272 61.032 61.300 0.007 0.000 1.083 133 I CB 2.157 40.161 38.000 0.007 0.000 1.245 133 I HN 0.746 nan 8.210 nan 0.000 0.434 134 S N 6.639 122.345 115.700 0.010 0.000 2.641 134 S HA 0.516 4.990 4.470 0.007 0.000 0.261 134 S C 0.271 174.880 174.600 0.014 0.000 1.257 134 S CA -0.827 57.380 58.200 0.012 0.000 0.983 134 S CB 0.914 64.122 63.200 0.014 0.000 0.990 134 S HN 0.429 nan 8.310 nan 0.000 0.572 135 M N 1.174 120.783 119.600 0.014 0.000 2.163 135 M HA 0.387 4.871 4.480 0.007 0.000 0.305 135 M C -2.263 174.052 176.300 0.025 0.000 1.166 135 M CA -1.886 53.423 55.300 0.016 0.000 1.132 135 M CB -1.109 31.498 32.600 0.012 0.000 1.413 135 M HN 0.497 nan 8.290 nan 0.000 0.478 136 P HA 0.339 nan 4.420 nan 0.000 0.277 136 P C -1.316 176.021 177.300 0.062 0.000 1.240 136 P CA -0.302 62.829 63.100 0.052 0.000 0.798 136 P CB 0.629 32.369 31.700 0.067 0.000 0.979 137 Q N -0.236 119.611 119.800 0.079 0.000 2.495 137 Q HA 0.382 4.726 4.340 0.007 0.000 0.287 137 Q C -1.088 174.985 176.000 0.121 0.000 1.078 137 Q CA -0.806 55.048 55.803 0.087 0.000 0.793 137 Q CB 1.261 30.037 28.738 0.064 0.000 1.459 137 Q HN 0.324 nan 8.270 nan 0.000 0.422 138 D N 0.911 121.389 120.400 0.130 0.000 2.803 138 D HA -0.222 4.422 4.640 0.007 0.000 0.233 138 D C -1.339 175.067 176.300 0.177 0.000 1.182 138 D CA 0.396 54.486 54.000 0.149 0.000 0.726 138 D CB -0.724 40.167 40.800 0.152 0.000 0.987 138 D HN 0.430 nan 8.370 nan 0.000 0.412 139 F N 1.912 121.895 119.950 0.055 0.000 2.529 139 F HA 0.422 4.950 4.527 0.001 0.000 0.365 139 F C 0.303 176.139 175.800 0.060 0.000 1.102 139 F CA 0.150 58.179 58.000 0.050 0.000 1.271 139 F CB 0.461 39.480 39.000 0.032 0.000 1.120 139 F HN 0.031 nan 8.300 nan 0.000 0.579 140 R N 5.465 125.480 120.500 -0.808 0.000 2.548 140 R HA 0.344 4.688 4.340 0.007 0.000 0.280 140 R C -2.855 173.019 176.300 -0.709 0.000 1.061 140 R CA -1.862 53.868 56.100 -0.617 0.000 0.915 140 R CB 1.435 31.644 30.300 -0.152 0.000 1.210 140 R HN 0.438 nan 8.270 nan 0.000 0.442 141 P HA 0.284 nan 4.420 nan 0.000 0.285 141 P C 0.340 177.550 177.300 -0.149 0.000 1.259 141 P CA -0.493 62.434 63.100 -0.289 0.000 0.794 141 P CB 1.323 32.942 31.700 -0.136 0.000 0.940 142 V N 0.655 120.516 119.914 -0.090 0.000 2.911 142 V HA 0.118 4.242 4.120 0.007 0.000 0.237 142 V C 0.822 176.908 176.094 -0.013 0.000 1.156 142 V CA 1.194 63.471 62.300 -0.037 0.000 1.180 142 V CB -0.014 31.796 31.823 -0.023 0.000 0.932 142 V HN 0.739 nan 8.190 nan 0.000 0.483 143 S N -0.230 115.463 115.700 -0.011 0.000 2.625 143 S HA 0.813 5.287 4.470 0.007 0.000 0.271 143 S C -0.725 173.876 174.600 0.001 0.000 1.161 143 S CA 0.127 58.326 58.200 -0.001 0.000 0.820 143 S CB 2.438 65.638 63.200 -0.001 0.000 1.137 143 S HN 0.949 nan 8.310 nan 0.000 0.470 144 S N -0.214 115.487 115.700 0.002 0.000 2.627 144 S HA 0.626 5.100 4.470 0.007 0.000 0.268 144 S C -1.750 172.852 174.600 0.002 0.000 1.130 144 S CA -1.081 57.122 58.200 0.005 0.000 0.819 144 S CB 0.231 63.438 63.200 0.012 0.000 1.100 144 S HN 0.881 nan 8.310 nan 0.000 0.465 145 I N 2.038 122.610 120.570 0.004 0.000 2.378 145 I HA 0.566 4.740 4.170 0.007 0.000 0.291 145 I C -0.345 175.776 176.117 0.007 0.000 0.992 145 I CA -0.898 60.403 61.300 0.003 0.000 1.154 145 I CB 1.351 39.352 38.000 0.002 0.000 1.315 145 I HN 0.767 nan 8.210 nan 0.000 0.448 146 I N 1.752 122.327 120.570 0.009 0.000 3.108 146 I HA 0.586 4.760 4.170 0.007 0.000 0.312 146 I C -0.563 175.561 176.117 0.012 0.000 1.095 146 I CA -0.709 60.597 61.300 0.011 0.000 1.000 146 I CB 1.968 39.975 38.000 0.012 0.000 1.229 146 I HN 0.448 nan 8.210 nan 0.000 0.454 147 D N 1.419 121.825 120.400 0.011 0.000 2.811 147 D HA -0.168 4.476 4.640 0.007 0.000 0.231 147 D C 1.007 177.313 176.300 0.009 0.000 1.157 147 D CA 1.066 55.072 54.000 0.010 0.000 0.716 147 D CB -1.129 39.679 40.800 0.014 0.000 1.077 147 D HN 0.541 nan 8.370 nan 0.000 0.428 148 V N 0.035 119.953 119.914 0.007 0.000 2.515 148 V HA -0.230 3.894 4.120 0.007 0.000 0.250 148 V C 1.635 177.727 176.094 -0.002 0.000 1.058 148 V CA 2.138 64.441 62.300 0.005 0.000 1.064 148 V CB 0.133 31.958 31.823 0.004 0.000 0.675 148 V HN 0.132 nan 8.190 nan 0.000 0.461 149 D N 0.447 120.845 120.400 -0.003 0.000 2.234 149 D HA -0.003 4.641 4.640 0.007 0.000 0.205 149 D C 1.612 177.905 176.300 -0.012 0.000 0.962 149 D CA 1.681 55.677 54.000 -0.007 0.000 0.855 149 D CB -0.058 40.740 40.800 -0.005 0.000 0.951 149 D HN 0.739 nan 8.370 nan 0.000 0.500 150 I N -2.223 118.342 120.570 -0.009 0.000 3.914 150 I HA 0.282 4.456 4.170 0.007 0.000 0.333 150 I C -0.233 175.874 176.117 -0.018 0.000 1.449 150 I CA -0.183 61.109 61.300 -0.012 0.000 1.135 150 I CB 0.089 38.086 38.000 -0.005 0.000 1.073 150 I HN -0.268 nan 8.210 nan 0.000 0.401 151 L N 0.997 122.205 121.223 -0.025 0.000 2.354 151 L HA 0.668 5.012 4.340 0.007 0.000 0.264 151 L C -2.299 174.507 176.870 -0.106 0.000 1.008 151 L CA -1.957 52.857 54.840 -0.044 0.000 0.819 151 L CB 2.093 44.156 42.059 0.007 0.000 1.339 151 L HN -0.086 nan 8.230 nan 0.000 0.420 152 P HA 0.046 nan 4.420 nan 0.000 0.267 152 P C 0.187 177.378 177.300 -0.182 0.000 1.200 152 P CA -0.113 62.811 63.100 -0.293 0.000 0.772 152 P CB 0.580 31.899 31.700 -0.636 0.000 0.855 153 E N 0.635 120.773 120.200 -0.102 0.000 2.160 153 E HA -0.168 4.186 4.350 0.007 0.000 0.195 153 E C 1.266 177.862 176.600 -0.007 0.000 0.991 153 E CA 1.827 58.202 56.400 -0.041 0.000 0.810 153 E CB -0.324 29.359 29.700 -0.028 0.000 0.742 153 E HN 0.627 nan 8.360 nan 0.000 0.466 154 T N -1.907 112.642 114.554 -0.009 0.000 3.160 154 T HA -0.022 4.332 4.350 0.007 0.000 0.257 154 T C 0.529 175.390 174.700 0.268 0.000 1.147 154 T CA 0.278 62.437 62.100 0.098 0.000 1.064 154 T CB -0.271 68.665 68.868 0.113 0.000 0.949 154 T HN 0.158 nan 8.240 nan 0.000 0.526 155 H N 0.280 119.342 119.070 -0.013 0.000 2.710 155 H HA 0.726 5.285 4.556 0.006 0.000 0.361 155 H C -0.380 174.935 175.328 -0.021 0.000 1.175 155 H CA -1.507 54.529 56.048 -0.020 0.000 1.206 155 H CB 1.762 31.512 29.762 -0.020 0.000 1.750 155 H HN 0.025 nan 8.280 nan 0.000 0.553 156 R N 1.442 121.997 120.500 0.092 0.000 2.510 156 R HA 0.239 4.583 4.340 0.007 0.000 0.287 156 R C -1.516 174.789 176.300 0.009 0.000 1.084 156 R CA -0.731 55.389 56.100 0.034 0.000 0.934 156 R CB 1.662 31.963 30.300 0.002 0.000 1.201 156 R HN 0.660 nan 8.270 nan 0.000 0.431 157 R N 4.044 124.553 120.500 0.015 0.000 2.255 157 R HA 0.435 4.779 4.340 0.007 0.000 0.326 157 R C -1.234 175.064 176.300 -0.004 0.000 0.986 157 R CA -0.450 55.653 56.100 0.005 0.000 0.847 157 R CB 1.420 31.730 30.300 0.017 0.000 1.111 157 R HN 0.323 nan 8.270 nan 0.000 0.452 158 V N 4.684 124.589 119.914 -0.014 0.000 2.667 158 V HA 0.506 4.630 4.120 0.007 0.000 0.308 158 V C -0.113 175.980 176.094 -0.001 0.000 1.048 158 V CA -0.864 61.426 62.300 -0.016 0.000 0.928 158 V CB 1.809 33.607 31.823 -0.042 0.000 1.004 158 V HN 0.720 nan 8.190 nan 0.000 0.444 159 R N 3.413 123.915 120.500 0.003 0.000 2.494 159 R HA 0.729 5.074 4.340 0.007 0.000 0.305 159 R C -1.696 174.614 176.300 0.016 0.000 0.959 159 R CA -0.569 55.538 56.100 0.012 0.000 0.864 159 R CB 1.205 31.512 30.300 0.011 0.000 1.159 159 R HN 0.671 nan 8.270 nan 0.000 0.446 160 L N 4.363 125.604 121.223 0.030 0.000 2.381 160 L HA 0.522 4.866 4.340 0.007 0.000 0.274 160 L C -1.060 175.830 176.870 0.033 0.000 0.988 160 L CA -1.008 53.856 54.840 0.040 0.000 0.824 160 L CB 2.224 44.331 42.059 0.080 0.000 1.263 160 L HN 0.746 nan 8.230 nan 0.000 0.410 161 C N 3.030 122.342 119.300 0.021 0.000 2.437 161 C HA 0.269 4.733 4.460 0.007 0.000 0.307 161 C C 0.337 175.338 174.990 0.019 0.000 1.093 161 C CA -1.318 57.705 59.018 0.008 0.000 1.463 161 C CB 0.569 28.301 27.740 -0.014 0.000 1.926 161 C HN 0.736 nan 8.230 nan 0.000 0.420 162 K N 1.507 121.925 120.400 0.029 0.000 2.382 162 K HA 0.090 4.415 4.320 0.007 0.000 0.275 162 K C 0.835 177.469 176.600 0.056 0.000 1.009 162 K CA -0.103 56.217 56.287 0.055 0.000 0.970 162 K CB 0.956 33.487 32.500 0.052 0.000 0.934 162 K HN 0.585 nan 8.250 nan 0.000 0.479 163 Y N 2.266 122.555 120.300 -0.018 0.000 2.102 163 Y HA -0.173 4.381 4.550 0.006 0.000 0.280 163 Y C 0.797 176.687 175.900 -0.017 0.000 1.178 163 Y CA 2.242 60.328 58.100 -0.023 0.000 1.146 163 Y CB -0.089 38.360 38.460 -0.020 0.000 0.968 163 Y HN 0.862 nan 8.280 nan 0.000 0.504 164 G N -3.144 105.650 108.800 -0.009 0.000 2.704 164 G HA2 0.266 4.230 3.960 0.007 0.000 0.293 164 G HA3 0.266 4.230 3.960 0.007 0.000 0.293 164 G C 0.224 175.117 174.900 -0.011 0.000 1.421 164 G CA -0.017 45.038 45.100 -0.074 0.000 0.870 164 G HN -0.021 nan 8.290 nan 0.000 0.492 165 T N -0.235 114.301 114.554 -0.029 0.000 2.714 165 T HA -0.202 4.152 4.350 0.007 0.000 0.268 165 T C 1.885 176.585 174.700 0.000 0.000 1.036 165 T CA 2.827 64.918 62.100 -0.015 0.000 1.148 165 T CB -0.233 68.623 68.868 -0.020 0.000 0.856 165 T HN 0.646 nan 8.240 nan 0.000 0.462 166 E N -0.245 119.962 120.200 0.011 0.000 2.216 166 E HA 0.023 4.377 4.350 0.007 0.000 0.192 166 E C 0.743 177.357 176.600 0.024 0.000 0.988 166 E CA 0.408 56.818 56.400 0.017 0.000 0.834 166 E CB 0.152 29.864 29.700 0.021 0.000 0.772 166 E HN 0.218 nan 8.360 nan 0.000 0.479 167 K N 1.712 122.136 120.400 0.039 0.000 2.118 167 K HA 0.290 4.614 4.320 0.007 0.000 0.264 167 K C -2.330 174.288 176.600 0.029 0.000 1.000 167 K CA -2.617 53.694 56.287 0.040 0.000 0.929 167 K CB 0.266 32.802 32.500 0.059 0.000 1.021 167 K HN -0.116 nan 8.250 nan 0.000 0.463 168 P HA 0.239 nan 4.420 nan 0.000 0.277 168 P C 0.717 178.029 177.300 0.020 0.000 1.240 168 P CA -0.403 62.704 63.100 0.011 0.000 0.798 168 P CB 0.608 32.323 31.700 0.026 0.000 0.979 169 L N 0.663 121.876 121.223 -0.018 0.000 2.191 169 L HA -0.002 4.342 4.340 0.007 0.000 0.212 169 L C 1.528 178.463 176.870 0.108 0.000 1.103 169 L CA 1.446 56.302 54.840 0.027 0.000 0.769 169 L CB -0.973 41.038 42.059 -0.081 0.000 0.908 169 L HN 0.828 nan 8.230 nan 0.000 0.438 170 G N 0.146 108.973 108.800 0.044 0.000 2.140 170 G HA2 -0.274 3.690 3.960 0.007 0.000 0.211 170 G HA3 -0.274 3.690 3.960 0.007 0.000 0.211 170 G C -0.105 174.890 174.900 0.158 0.000 1.013 170 G CA 0.045 45.205 45.100 0.099 0.000 0.705 170 G HN 0.368 nan 8.290 nan 0.000 0.508 171 F N -1.946 117.992 119.950 -0.020 0.000 2.665 171 F HA 0.772 5.303 4.527 0.007 0.000 0.308 171 F C -0.664 175.196 175.800 0.099 0.000 1.112 171 F CA -2.544 55.389 58.000 -0.111 0.000 0.972 171 F CB 0.876 39.842 39.000 -0.055 0.000 1.295 171 F HN 0.061 nan 8.300 nan 0.000 0.440 172 Y N 2.784 123.191 120.300 0.178 0.000 2.528 172 Y HA 0.793 5.348 4.550 0.008 0.000 0.335 172 Y C 0.258 176.268 175.900 0.182 0.000 1.093 172 Y CA -1.577 56.566 58.100 0.072 0.000 1.134 172 Y CB 2.217 40.708 38.460 0.052 0.000 1.253 172 Y HN 0.735 nan 8.280 nan 0.000 0.478 173 I N -0.210 120.540 120.570 0.301 0.000 2.785 173 I HA 0.776 4.950 4.170 0.007 0.000 0.302 173 I C -1.046 175.184 176.117 0.188 0.000 1.069 173 I CA -1.229 60.221 61.300 0.250 0.000 1.045 173 I CB 2.478 40.608 38.000 0.216 0.000 1.236 173 I HN 0.671 nan 8.210 nan 0.000 0.429 174 R N 1.453 122.070 120.500 0.195 0.000 2.912 174 R HA 0.618 4.962 4.340 0.007 0.000 0.262 174 R C -1.309 175.103 176.300 0.186 0.000 1.057 174 R CA -0.962 55.235 56.100 0.162 0.000 0.981 174 R CB 0.955 31.342 30.300 0.146 0.000 1.201 174 R HN 0.461 nan 8.270 nan 0.000 0.484 175 D N -1.029 119.457 120.400 0.142 0.000 2.354 175 D HA 0.610 5.254 4.640 0.007 0.000 0.247 175 D C -0.000 176.415 176.300 0.192 0.000 1.138 175 D CA 0.409 54.498 54.000 0.149 0.000 0.958 175 D CB 1.728 42.581 40.800 0.089 0.000 1.144 175 D HN 0.729 nan 8.370 nan 0.000 0.458 176 G N -0.849 108.089 108.800 0.230 0.000 2.430 176 G HA2 0.456 4.420 3.960 0.007 0.000 0.300 176 G HA3 0.456 4.420 3.960 0.007 0.000 0.300 176 G C -1.597 173.449 174.900 0.244 0.000 1.330 176 G CA -0.568 44.651 45.100 0.199 0.000 0.813 176 G HN 0.353 nan 8.290 nan 0.000 0.487 177 S N -0.668 115.145 115.700 0.188 0.000 2.536 177 S HA 0.841 5.315 4.470 0.007 0.000 0.298 177 S C -0.501 174.237 174.600 0.230 0.000 1.083 177 S CA -0.649 57.652 58.200 0.168 0.000 0.995 177 S CB 1.886 65.134 63.200 0.079 0.000 1.058 177 S HN 0.787 nan 8.310 nan 0.000 0.488 178 S N 1.364 117.183 115.700 0.198 0.000 2.502 178 S HA 0.498 4.972 4.470 0.007 0.000 0.304 178 S C -0.548 174.116 174.600 0.106 0.000 1.097 178 S CA -0.715 57.602 58.200 0.194 0.000 1.045 178 S CB 1.450 64.745 63.200 0.158 0.000 1.019 178 S HN 0.504 nan 8.310 nan 0.000 0.481 179 V N 4.448 124.415 119.914 0.089 0.000 2.408 179 V HA 0.440 4.564 4.120 0.007 0.000 0.267 179 V C 0.259 176.387 176.094 0.056 0.000 1.047 179 V CA -0.115 62.221 62.300 0.061 0.000 0.937 179 V CB 0.371 32.223 31.823 0.048 0.000 0.999 179 V HN 0.753 nan 8.190 nan 0.000 0.472 180 R N 2.972 123.502 120.500 0.049 0.000 2.867 180 R HA 0.674 5.018 4.340 0.007 0.000 0.268 180 R C -1.434 174.889 176.300 0.039 0.000 1.014 180 R CA -0.966 55.161 56.100 0.044 0.000 0.946 180 R CB 2.394 32.719 30.300 0.042 0.000 1.208 180 R HN 0.406 nan 8.270 nan 0.000 0.477 181 V N 2.305 122.239 119.914 0.034 0.000 2.372 181 V HA 0.173 4.297 4.120 0.007 0.000 0.261 181 V C 0.531 176.641 176.094 0.027 0.000 1.055 181 V CA -0.205 62.112 62.300 0.029 0.000 0.930 181 V CB 0.572 32.408 31.823 0.022 0.000 1.031 181 V HN 0.922 nan 8.190 nan 0.000 0.479 182 T N 3.088 117.662 114.554 0.034 0.000 2.923 182 T HA 0.442 4.796 4.350 0.007 0.000 0.281 182 T C -1.722 172.981 174.700 0.005 0.000 0.995 182 T CA -2.091 60.028 62.100 0.031 0.000 0.985 182 T CB 1.588 70.492 68.868 0.059 0.000 1.114 182 T HN 0.335 nan 8.240 nan 0.000 0.548 183 P HA -0.043 nan 4.420 nan 0.000 0.222 183 P C 0.569 177.735 177.300 -0.223 0.000 1.142 183 P CA 1.235 64.253 63.100 -0.137 0.000 0.788 183 P CB -0.088 31.501 31.700 -0.185 0.000 0.767 184 H N -2.750 116.325 119.070 0.009 0.000 2.652 184 H HA 0.408 4.968 4.556 0.007 0.000 0.274 184 H C 1.095 176.428 175.328 0.009 0.000 1.021 184 H CA 0.327 56.379 56.048 0.008 0.000 1.187 184 H CB 0.623 30.390 29.762 0.008 0.000 1.505 184 H HN 0.106 nan 8.280 nan 0.000 0.530 185 G N 0.289 109.149 108.800 0.100 0.000 2.315 185 G HA2 -0.091 3.873 3.960 0.007 0.000 0.296 185 G HA3 -0.091 3.873 3.960 0.007 0.000 0.296 185 G C -1.858 173.075 174.900 0.054 0.000 1.289 185 G CA -1.024 44.116 45.100 0.067 0.000 0.996 185 G HN 0.084 nan 8.290 nan 0.000 0.487 186 L N 1.572 122.821 121.223 0.042 0.000 2.325 186 L HA 0.624 4.968 4.340 0.007 0.000 0.284 186 L C 0.395 177.288 176.870 0.038 0.000 1.089 186 L CA 0.184 55.046 54.840 0.037 0.000 0.836 186 L CB -0.057 42.020 42.059 0.030 0.000 1.184 186 L HN 0.578 nan 8.230 nan 0.000 0.444 187 E N 3.824 124.049 120.200 0.042 0.000 2.320 187 E HA 0.435 4.789 4.350 0.007 0.000 0.264 187 E C -1.099 175.525 176.600 0.040 0.000 0.923 187 E CA -1.118 55.306 56.400 0.039 0.000 0.796 187 E CB 1.642 31.369 29.700 0.044 0.000 1.262 187 E HN 0.464 nan 8.360 nan 0.000 0.428 188 K N 0.083 120.505 120.400 0.037 0.000 2.316 188 K HA 0.454 4.779 4.320 0.007 0.000 0.267 188 K C -0.337 176.290 176.600 0.045 0.000 1.025 188 K CA -0.708 55.604 56.287 0.043 0.000 0.896 188 K CB 0.988 33.510 32.500 0.036 0.000 1.124 188 K HN 0.311 nan 8.250 nan 0.000 0.451 189 V N -0.531 119.415 119.914 0.053 0.000 2.994 189 V HA 0.592 4.716 4.120 0.007 0.000 0.318 189 V C -2.759 173.373 176.094 0.062 0.000 1.085 189 V CA -3.118 59.211 62.300 0.049 0.000 0.998 189 V CB 1.238 33.085 31.823 0.041 0.000 1.063 189 V HN 0.585 nan 8.190 nan 0.000 0.447 190 P HA 0.411 nan 4.420 nan 0.000 0.265 190 P C -0.005 177.332 177.300 0.062 0.000 1.193 190 P CA 0.797 63.935 63.100 0.064 0.000 0.765 190 P CB 0.553 32.278 31.700 0.042 0.000 0.823 191 G N 1.946 110.813 108.800 0.111 0.000 2.642 191 G HA2 0.634 4.598 3.960 0.007 0.000 0.293 191 G HA3 0.634 4.598 3.960 0.007 0.000 0.293 191 G C -1.749 173.153 174.900 0.004 0.000 1.341 191 G CA -0.362 44.750 45.100 0.021 0.000 0.916 191 G HN 0.258 nan 8.290 nan 0.000 0.474 192 I N 0.266 120.675 120.570 -0.269 0.000 2.433 192 I HA 0.658 4.832 4.170 0.007 0.000 0.292 192 I C -0.947 174.920 176.117 -0.417 0.000 1.001 192 I CA -1.747 59.466 61.300 -0.145 0.000 1.119 192 I CB 1.198 39.147 38.000 -0.086 0.000 1.289 192 I HN 0.270 nan 8.210 nan 0.000 0.438 193 F N 5.055 125.029 119.950 0.039 0.000 2.588 193 F HA 0.555 5.086 4.527 0.006 0.000 0.314 193 F C 0.228 176.067 175.800 0.066 0.000 1.069 193 F CA -0.816 57.205 58.000 0.035 0.000 0.931 193 F CB 1.374 40.388 39.000 0.023 0.000 1.260 193 F HN 0.120 nan 8.300 nan 0.000 0.465 194 I N 1.673 122.385 120.570 0.237 0.000 2.496 194 I HA 0.097 4.271 4.170 0.007 0.000 0.285 194 I C 0.848 177.069 176.117 0.174 0.000 1.080 194 I CA 0.254 61.666 61.300 0.187 0.000 1.404 194 I CB 1.286 39.317 38.000 0.052 0.000 1.403 194 I HN 0.801 nan 8.210 nan 0.000 0.539 195 S N 6.282 122.087 115.700 0.174 0.000 2.506 195 S HA 0.219 4.693 4.470 0.007 0.000 0.219 195 S C 0.443 175.081 174.600 0.063 0.000 1.031 195 S CA -0.457 57.819 58.200 0.128 0.000 0.911 195 S CB 0.411 63.713 63.200 0.169 0.000 0.812 195 S HN 0.827 nan 8.310 nan 0.000 0.497 196 R N -0.402 120.101 120.500 0.005 0.000 2.828 196 R HA 0.545 4.889 4.340 0.007 0.000 0.280 196 R C -2.374 173.792 176.300 -0.223 0.000 1.020 196 R CA -1.009 55.019 56.100 -0.120 0.000 0.855 196 R CB 0.215 30.424 30.300 -0.152 0.000 1.278 196 R HN 0.169 nan 8.270 nan 0.000 0.495 197 L N 1.620 122.730 121.223 -0.187 0.000 2.365 197 L HA 0.564 4.908 4.340 0.007 0.000 0.273 197 L C -0.144 176.623 176.870 -0.171 0.000 1.000 197 L CA -1.499 53.257 54.840 -0.140 0.000 0.819 197 L CB 2.177 44.202 42.059 -0.057 0.000 1.284 197 L HN 0.363 nan 8.230 nan 0.000 0.418 198 V N 3.621 123.443 119.914 -0.154 0.000 2.585 198 V HA 0.135 4.259 4.120 0.007 0.000 0.296 198 V C -1.752 174.321 176.094 -0.035 0.000 1.035 198 V CA -1.064 61.185 62.300 -0.084 0.000 1.084 198 V CB 0.425 32.238 31.823 -0.017 0.000 0.953 198 V HN 0.624 nan 8.190 nan 0.000 0.483 199 P HA 0.228 nan 4.420 nan 0.000 0.276 199 P C 0.811 178.108 177.300 -0.004 0.000 1.230 199 P CA 0.811 63.903 63.100 -0.013 0.000 0.776 199 P CB 1.214 32.908 31.700 -0.010 0.000 0.888 200 G N 1.879 110.676 108.800 -0.005 0.000 2.184 200 G HA2 -0.203 3.761 3.960 0.007 0.000 0.264 200 G HA3 -0.203 3.761 3.960 0.007 0.000 0.264 200 G C 0.582 175.483 174.900 0.002 0.000 0.975 200 G CA 0.089 45.186 45.100 -0.004 0.000 0.642 200 G HN 0.901 nan 8.290 nan 0.000 0.536 201 G N -0.984 107.821 108.800 0.009 0.000 2.653 201 G HA2 0.536 4.500 3.960 0.007 0.000 0.265 201 G HA3 0.536 4.500 3.960 0.007 0.000 0.265 201 G C 1.165 176.083 174.900 0.032 0.000 1.237 201 G CA 0.165 45.279 45.100 0.024 0.000 0.946 201 G HN 0.866 nan 8.290 nan 0.000 0.522 202 L N 0.915 122.169 121.223 0.052 0.000 1.976 202 L HA 0.021 4.365 4.340 0.007 0.000 0.209 202 L C 3.043 179.952 176.870 0.064 0.000 1.071 202 L CA 2.871 57.746 54.840 0.058 0.000 0.746 202 L CB -0.990 41.115 42.059 0.077 0.000 0.890 202 L HN 0.581 nan 8.230 nan 0.000 0.432 203 A N -0.893 121.995 122.820 0.114 0.000 1.873 203 A HA -0.351 3.973 4.320 0.007 0.000 0.218 203 A C 2.356 179.947 177.584 0.012 0.000 1.193 203 A CA 2.224 54.312 52.037 0.085 0.000 0.629 203 A CB -0.983 18.128 19.000 0.186 0.000 0.826 203 A HN 0.707 nan 8.150 nan 0.000 0.447 204 Q N 0.197 120.007 119.800 0.017 0.000 2.096 204 Q HA -0.206 4.139 4.340 0.007 0.000 0.204 204 Q C 2.220 178.214 176.000 -0.009 0.000 0.982 204 Q CA 2.462 58.260 55.803 -0.008 0.000 0.850 204 Q CB -0.252 28.482 28.738 -0.008 0.000 0.901 204 Q HN 0.801 nan 8.270 nan 0.000 0.422 205 S N -0.461 115.239 115.700 -0.000 0.000 2.399 205 S HA -0.159 4.315 4.470 0.007 0.000 0.231 205 S C 2.035 176.630 174.600 -0.007 0.000 1.022 205 S CA 1.565 59.762 58.200 -0.005 0.000 0.983 205 S CB -0.863 62.335 63.200 -0.003 0.000 0.803 205 S HN 0.634 nan 8.310 nan 0.000 0.480 206 T N -1.984 112.566 114.554 -0.007 0.000 2.857 206 T HA 0.318 4.672 4.350 0.007 0.000 0.266 206 T C 1.883 176.572 174.700 -0.020 0.000 1.048 206 T CA 1.265 63.358 62.100 -0.012 0.000 1.139 206 T CB -1.147 67.713 68.868 -0.013 0.000 0.874 206 T HN 1.400 nan 8.240 nan 0.000 0.455 207 G N 1.049 109.832 108.800 -0.028 0.000 2.143 207 G HA2 -0.202 3.762 3.960 0.007 0.000 0.249 207 G HA3 -0.202 3.762 3.960 0.007 0.000 0.249 207 G C 0.573 175.448 174.900 -0.041 0.000 0.981 207 G CA 0.360 45.441 45.100 -0.031 0.000 0.665 207 G HN 0.588 nan 8.290 nan 0.000 0.528 208 L N -0.511 120.680 121.223 -0.054 0.000 2.640 208 L HA 0.520 4.864 4.340 0.007 0.000 0.230 208 L C 0.649 177.456 176.870 -0.106 0.000 1.123 208 L CA 0.245 55.046 54.840 -0.065 0.000 0.900 208 L CB 0.250 42.277 42.059 -0.055 0.000 1.146 208 L HN 0.175 nan 8.230 nan 0.000 0.484 209 L N -0.082 121.062 121.223 -0.132 0.000 2.464 209 L HA 0.781 5.125 4.340 0.007 0.000 0.266 209 L C -0.745 176.035 176.870 -0.149 0.000 0.965 209 L CA -0.386 54.334 54.840 -0.200 0.000 0.833 209 L CB 2.176 44.005 42.059 -0.384 0.000 1.296 209 L HN -0.111 nan 8.230 nan 0.000 0.405 210 A N 2.292 125.041 122.820 -0.120 0.000 2.515 210 A HA 0.807 5.131 4.320 0.007 0.000 0.296 210 A C -0.765 176.791 177.584 -0.046 0.000 1.094 210 A CA -0.605 51.389 52.037 -0.071 0.000 0.718 210 A CB 1.805 20.779 19.000 -0.044 0.000 1.307 210 A HN 0.306 nan 8.150 nan 0.000 0.408 211 V N 1.749 121.649 119.914 -0.023 0.000 2.788 211 V HA 0.061 4.185 4.120 0.007 0.000 0.307 211 V C 0.995 177.109 176.094 0.033 0.000 1.069 211 V CA 1.830 64.135 62.300 0.009 0.000 1.173 211 V CB 0.126 31.950 31.823 0.002 0.000 0.925 211 V HN 1.152 nan 8.190 nan 0.000 0.492 212 N N 0.570 119.320 118.700 0.083 0.000 2.980 212 N HA -0.145 4.599 4.740 0.007 0.000 0.213 212 N C -0.343 175.309 175.510 0.237 0.000 0.892 212 N CA 1.015 54.142 53.050 0.129 0.000 1.025 212 N CB -0.775 37.737 38.487 0.042 0.000 1.030 212 N HN 0.786 nan 8.380 nan 0.000 0.585 213 D N 1.589 122.065 120.400 0.127 0.000 2.424 213 D HA 0.084 4.728 4.640 0.007 0.000 0.244 213 D C 0.397 176.728 176.300 0.052 0.000 1.134 213 D CA 0.397 54.435 54.000 0.063 0.000 0.881 213 D CB 0.612 41.389 40.800 -0.039 0.000 1.191 213 D HN 0.223 nan 8.370 nan 0.000 0.445 214 E N 1.242 121.391 120.200 -0.084 0.000 2.283 214 E HA 0.276 4.630 4.350 0.007 0.000 0.278 214 E C -0.949 175.446 176.600 -0.342 0.000 1.027 214 E CA -0.741 55.365 56.400 -0.491 0.000 0.843 214 E CB 0.870 30.218 29.700 -0.587 0.000 1.062 214 E HN 0.081 nan 8.360 nan 0.000 0.401 215 V N 6.747 126.457 119.914 -0.340 0.000 2.432 215 V HA 0.098 4.222 4.120 0.007 0.000 0.275 215 V C 0.907 176.875 176.094 -0.210 0.000 1.043 215 V CA -0.063 62.119 62.300 -0.196 0.000 0.925 215 V CB 1.093 32.863 31.823 -0.089 0.000 0.985 215 V HN 0.786 nan 8.190 nan 0.000 0.466 216 L N 2.757 123.871 121.223 -0.181 0.000 2.547 216 L HA 0.473 4.817 4.340 0.007 0.000 0.218 216 L C 0.806 177.618 176.870 -0.096 0.000 1.048 216 L CA 0.433 55.173 54.840 -0.166 0.000 0.859 216 L CB 0.475 42.394 42.059 -0.234 0.000 1.128 216 L HN 0.699 nan 8.230 nan 0.000 0.483 217 E N -0.065 120.091 120.200 -0.073 0.000 2.390 217 E HA 0.489 4.843 4.350 0.007 0.000 0.277 217 E C -1.773 174.819 176.600 -0.015 0.000 0.939 217 E CA -0.492 55.887 56.400 -0.035 0.000 0.769 217 E CB 3.120 32.805 29.700 -0.025 0.000 1.251 217 E HN -0.243 nan 8.360 nan 0.000 0.450 218 V N 3.871 123.784 119.914 -0.001 0.000 2.447 218 V HA 0.241 4.366 4.120 0.007 0.000 0.292 218 V C -0.697 175.404 176.094 0.012 0.000 1.021 218 V CA -0.831 61.477 62.300 0.014 0.000 0.850 218 V CB 1.023 32.859 31.823 0.022 0.000 1.005 218 V HN 0.930 nan 8.190 nan 0.000 0.426 219 N N 4.179 122.887 118.700 0.014 0.000 2.686 219 N HA -0.202 4.542 4.740 0.007 0.000 0.261 219 N C 1.170 176.685 175.510 0.008 0.000 1.001 219 N CA 1.492 54.549 53.050 0.012 0.000 0.764 219 N CB -0.842 37.653 38.487 0.012 0.000 0.898 219 N HN 1.455 nan 8.380 nan 0.000 0.544 220 G N -1.769 107.036 108.800 0.007 0.000 2.205 220 G HA2 -0.290 3.674 3.960 0.007 0.000 0.261 220 G HA3 -0.290 3.674 3.960 0.007 0.000 0.261 220 G C 0.012 174.915 174.900 0.004 0.000 0.980 220 G CA 0.339 45.443 45.100 0.006 0.000 0.632 220 G HN 0.446 nan 8.290 nan 0.000 0.533 221 I N 1.871 122.443 120.570 0.003 0.000 2.339 221 I HA 0.338 4.512 4.170 0.007 0.000 0.290 221 I C 0.472 176.587 176.117 -0.004 0.000 0.994 221 I CA -0.942 60.358 61.300 0.000 0.000 1.191 221 I CB 1.103 39.103 38.000 0.001 0.000 1.343 221 I HN 0.186 nan 8.210 nan 0.000 0.458 222 E N 4.077 124.274 120.200 -0.006 0.000 2.383 222 E HA 0.113 4.467 4.350 0.007 0.000 0.264 222 E C 0.886 177.476 176.600 -0.016 0.000 1.050 222 E CA -0.226 56.166 56.400 -0.013 0.000 0.896 222 E CB 1.952 31.646 29.700 -0.009 0.000 0.982 222 E HN 0.550 nan 8.360 nan 0.000 0.424 223 V N -0.527 119.370 119.914 -0.028 0.000 3.649 223 V HA -0.104 4.020 4.120 0.007 0.000 0.275 223 V C 1.606 177.685 176.094 -0.025 0.000 1.281 223 V CA 0.837 63.120 62.300 -0.027 0.000 1.143 223 V CB -0.388 31.410 31.823 -0.041 0.000 0.892 223 V HN 0.605 nan 8.190 nan 0.000 0.441 224 S N 2.161 117.847 115.700 -0.022 0.000 2.353 224 S HA -0.084 4.390 4.470 0.007 0.000 0.222 224 S C 1.868 176.466 174.600 -0.004 0.000 1.035 224 S CA 1.621 59.813 58.200 -0.014 0.000 1.025 224 S CB -1.197 61.998 63.200 -0.008 0.000 0.902 224 S HN 0.813 nan 8.310 nan 0.000 0.440 225 G N 1.891 110.690 108.800 -0.001 0.000 3.088 225 G HA2 0.184 4.148 3.960 0.007 0.000 0.212 225 G HA3 0.184 4.148 3.960 0.007 0.000 0.212 225 G C 0.163 175.064 174.900 0.002 0.000 1.173 225 G CA -0.306 44.796 45.100 0.003 0.000 0.779 225 G HN 0.232 nan 8.290 nan 0.000 0.540 226 K N 1.060 121.460 120.400 -0.000 0.000 2.123 226 K HA 0.404 4.728 4.320 0.007 0.000 0.259 226 K C 0.309 176.911 176.600 0.004 0.000 0.960 226 K CA -0.415 55.872 56.287 0.001 0.000 0.872 226 K CB 1.776 34.275 32.500 -0.002 0.000 1.079 226 K HN 0.174 nan 8.250 nan 0.000 0.440 227 S N 0.981 116.684 115.700 0.005 0.000 2.652 227 S HA 0.152 4.626 4.470 0.007 0.000 0.270 227 S C 1.242 175.848 174.600 0.011 0.000 1.243 227 S CA -0.703 57.502 58.200 0.009 0.000 0.999 227 S CB 0.793 63.998 63.200 0.007 0.000 0.973 227 S HN 0.530 nan 8.310 nan 0.000 0.544 228 L N 0.912 122.145 121.223 0.017 0.000 2.013 228 L HA -0.107 4.237 4.340 0.007 0.000 0.212 228 L C 1.865 178.742 176.870 0.011 0.000 1.073 228 L CA 2.099 56.952 54.840 0.022 0.000 0.753 228 L CB -1.016 41.061 42.059 0.030 0.000 0.890 228 L HN 0.788 nan 8.230 nan 0.000 0.432 229 D N -1.094 119.309 120.400 0.004 0.000 2.144 229 D HA -0.194 4.450 4.640 0.007 0.000 0.199 229 D C 2.162 178.458 176.300 -0.006 0.000 0.984 229 D CA 1.165 55.162 54.000 -0.005 0.000 0.834 229 D CB -0.001 40.794 40.800 -0.008 0.000 0.955 229 D HN 0.559 nan 8.370 nan 0.000 0.465 230 Q N 0.204 120.003 119.800 -0.002 0.000 2.046 230 Q HA -0.083 4.261 4.340 0.007 0.000 0.200 230 Q C 2.442 178.441 176.000 -0.002 0.000 0.975 230 Q CA 0.805 56.606 55.803 -0.003 0.000 0.836 230 Q CB 0.076 28.814 28.738 -0.001 0.000 0.896 230 Q HN 0.122 nan 8.270 nan 0.000 0.428 231 V N 0.618 120.533 119.914 0.002 0.000 2.407 231 V HA -0.252 3.872 4.120 0.007 0.000 0.248 231 V C 2.120 178.217 176.094 0.005 0.000 1.055 231 V CA 2.099 64.403 62.300 0.007 0.000 1.049 231 V CB -0.787 31.044 31.823 0.013 0.000 0.662 231 V HN 0.450 nan 8.190 nan 0.000 0.455 232 T N -0.468 114.084 114.554 -0.003 0.000 2.737 232 T HA -0.176 4.178 4.350 0.007 0.000 0.265 232 T C 1.668 176.351 174.700 -0.029 0.000 1.038 232 T CA 1.603 63.690 62.100 -0.022 0.000 1.144 232 T CB -0.357 68.493 68.868 -0.029 0.000 0.866 232 T HN 0.457 nan 8.240 nan 0.000 0.434 233 D N 1.154 121.542 120.400 -0.020 0.000 2.117 233 D HA -0.025 4.619 4.640 0.007 0.000 0.197 233 D C 2.093 178.384 176.300 -0.015 0.000 0.987 233 D CA 1.005 54.993 54.000 -0.020 0.000 0.829 233 D CB -0.331 40.460 40.800 -0.015 0.000 0.961 233 D HN 0.385 nan 8.370 nan 0.000 0.460 234 M N -0.358 119.238 119.600 -0.008 0.000 2.108 234 M HA -0.138 4.346 4.480 0.007 0.000 0.261 234 M C 2.336 178.636 176.300 -0.000 0.000 1.066 234 M CA 1.297 56.596 55.300 -0.002 0.000 1.107 234 M CB -0.229 32.373 32.600 0.004 0.000 1.356 234 M HN -0.002 nan 8.290 nan 0.000 0.406 235 M N -0.239 119.359 119.600 -0.003 0.000 2.175 235 M HA -0.138 4.346 4.480 0.007 0.000 0.264 235 M C 2.054 178.339 176.300 -0.024 0.000 1.063 235 M CA 1.470 56.768 55.300 -0.004 0.000 1.119 235 M CB -0.325 32.264 32.600 -0.018 0.000 1.377 235 M HN 0.245 nan 8.290 nan 0.000 0.415 236 I N -0.072 120.476 120.570 -0.036 0.000 2.315 236 I HA -0.218 3.956 4.170 0.007 0.000 0.248 236 I C 2.648 178.752 176.117 -0.021 0.000 1.117 236 I CA 1.026 62.303 61.300 -0.037 0.000 1.404 236 I CB -0.492 37.484 38.000 -0.039 0.000 1.071 236 I HN 0.228 nan 8.210 nan 0.000 0.419 237 A N 0.707 123.519 122.820 -0.015 0.000 1.898 237 A HA -0.145 4.179 4.320 0.007 0.000 0.216 237 A C 1.848 179.429 177.584 -0.005 0.000 1.181 237 A CA 1.538 53.569 52.037 -0.009 0.000 0.620 237 A CB -0.474 18.522 19.000 -0.007 0.000 0.819 237 A HN 0.449 nan 8.150 nan 0.000 0.442 238 N N 0.228 118.928 118.700 0.000 0.000 2.268 238 N HA -0.020 4.724 4.740 0.007 0.000 0.204 238 N C 1.374 176.890 175.510 0.011 0.000 1.124 238 N CA 0.777 53.831 53.050 0.007 0.000 0.838 238 N CB 0.230 38.725 38.487 0.014 0.000 0.994 238 N HN 0.621 nan 8.380 nan 0.000 0.489 239 S N 0.682 116.384 115.700 0.003 0.000 2.440 239 S HA -0.129 4.345 4.470 0.007 0.000 0.238 239 S C 1.921 176.527 174.600 0.009 0.000 1.010 239 S CA 0.686 58.890 58.200 0.006 0.000 0.972 239 S CB -0.027 63.166 63.200 -0.011 0.000 0.774 239 S HN 0.124 nan 8.310 nan 0.000 0.501 240 R N 1.926 122.426 120.500 0.001 0.000 2.240 240 R HA 0.255 4.599 4.340 0.007 0.000 0.203 240 R C 0.088 176.387 176.300 -0.001 0.000 1.011 240 R CA 0.696 56.793 56.100 -0.005 0.000 1.007 240 R CB -0.148 30.143 30.300 -0.014 0.000 0.911 240 R HN 0.453 nan 8.270 nan 0.000 0.468 241 N N -0.011 118.693 118.700 0.007 0.000 2.824 241 N HA 0.076 4.820 4.740 0.007 0.000 0.224 241 N C -2.066 173.455 175.510 0.019 0.000 1.418 241 N CA -0.411 52.645 53.050 0.009 0.000 0.743 241 N CB 0.260 38.749 38.487 0.004 0.000 1.395 241 N HN 0.041 nan 8.380 nan 0.000 0.548 242 L N 2.830 124.072 121.223 0.032 0.000 2.305 242 L HA 0.571 4.915 4.340 0.007 0.000 0.281 242 L C -0.588 176.306 176.870 0.040 0.000 1.085 242 L CA -0.157 54.710 54.840 0.045 0.000 0.813 242 L CB 0.512 42.618 42.059 0.079 0.000 1.157 242 L HN 0.243 nan 8.230 nan 0.000 0.436 243 I N 7.457 128.048 120.570 0.034 0.000 2.428 243 I HA 0.329 4.503 4.170 0.007 0.000 0.279 243 I C -0.298 175.834 176.117 0.024 0.000 1.040 243 I CA -0.210 61.105 61.300 0.024 0.000 1.171 243 I CB 0.846 38.857 38.000 0.017 0.000 1.312 243 I HN 0.557 nan 8.210 nan 0.000 0.470 244 I N 5.332 125.916 120.570 0.022 0.000 2.378 244 I HA 0.384 4.558 4.170 0.007 0.000 0.291 244 I C -0.319 175.785 176.117 -0.023 0.000 0.992 244 I CA -0.020 61.286 61.300 0.012 0.000 1.154 244 I CB 1.411 39.436 38.000 0.042 0.000 1.315 244 I HN 0.385 nan 8.210 nan 0.000 0.448 245 T N 7.494 122.027 114.554 -0.034 0.000 2.749 245 T HA 0.493 4.847 4.350 0.007 0.000 0.287 245 T C -0.182 174.451 174.700 -0.113 0.000 0.970 245 T CA -0.464 61.603 62.100 -0.055 0.000 0.980 245 T CB 1.098 69.943 68.868 -0.038 0.000 0.924 245 T HN 0.463 nan 8.240 nan 0.000 0.456 246 V N 1.517 121.356 119.914 -0.126 0.000 3.126 246 V HA 0.738 4.862 4.120 0.007 0.000 0.314 246 V C -0.379 175.603 176.094 -0.187 0.000 1.138 246 V CA -1.681 60.519 62.300 -0.167 0.000 1.034 246 V CB 2.087 33.827 31.823 -0.138 0.000 1.075 246 V HN 0.775 nan 8.190 nan 0.000 0.442 247 R N 1.998 122.383 120.500 -0.192 0.000 2.287 247 R HA 0.520 4.864 4.340 0.007 0.000 0.316 247 R C -2.746 173.530 176.300 -0.039 0.000 1.050 247 R CA -1.855 54.172 56.100 -0.122 0.000 0.983 247 R CB 1.192 31.403 30.300 -0.147 0.000 1.140 247 R HN 0.620 nan 8.270 nan 0.000 0.528 248 P HA -0.080 nan 4.420 nan 0.000 0.267 248 P C -0.954 176.362 177.300 0.027 0.000 1.195 248 P CA 0.221 63.320 63.100 -0.001 0.000 0.773 248 P CB 0.748 32.448 31.700 -0.000 0.000 0.837 249 A N 2.691 125.529 122.820 0.031 0.000 2.304 249 A HA 0.370 4.694 4.320 0.007 0.000 0.301 249 A C -0.144 177.454 177.584 0.024 0.000 1.132 249 A CA -0.553 51.510 52.037 0.043 0.000 0.819 249 A CB 0.017 19.046 19.000 0.048 0.000 1.094 249 A HN 0.607 nan 8.150 nan 0.000 0.492 250 N N 1.256 119.970 118.700 0.023 0.000 2.438 250 N HA 0.324 5.068 4.740 0.007 0.000 0.282 250 N C -0.864 174.651 175.510 0.008 0.000 1.037 250 N CA -0.406 52.652 53.050 0.015 0.000 0.942 250 N CB 1.205 39.702 38.487 0.017 0.000 1.136 250 N HN 0.670 nan 8.380 nan 0.000 0.481 251 Q N 1.802 121.604 119.800 0.004 0.000 2.267 251 Q HA 0.202 4.546 4.340 0.007 0.000 0.255 251 Q C -0.267 175.733 176.000 0.001 0.000 0.923 251 Q CA -0.321 55.482 55.803 0.001 0.000 0.925 251 Q CB 1.487 30.224 28.738 -0.002 0.000 1.195 251 Q HN 0.311 nan 8.270 nan 0.000 0.417 252 R N 2.397 122.897 120.500 -0.001 0.000 2.502 252 R HA 0.033 4.377 4.340 0.007 0.000 0.292 252 R C 0.168 176.468 176.300 -0.001 0.000 0.998 252 R CA -0.000 56.099 56.100 -0.001 0.000 1.056 252 R CB 0.232 30.531 30.300 -0.002 0.000 0.939 252 R HN 0.531 nan 8.270 nan 0.000 0.411 253 N N 0.000 118.700 118.700 -0.000 0.000 1.763 253 N HA 0.000 4.744 4.740 0.007 0.000 0.220 253 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 253 N CB 0.000 38.487 38.487 0.000 0.000 1.341 253 N HN 0.000 nan 8.380 nan 0.000 0.667