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 1ybo_1_A DATA FIRST_RESID 111 DATA SEQUENCE DPREVILCKD QDGKIGLRLK SIDNGIFVQL VQANSPASLV GLRFGDQVLQ DATA SEQUENCE INGENCAGWS SDKAHKVLKQ AFGEKITMTI RDRPFERTIT MHKDSTGHVG DATA SEQUENCE FIFKNGKITS IVKDSSAARN GLLTEHNICE INGQNVIGLK DSQIADILST DATA SEQUENCE SGTVVTITIM PAF 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 111 D HA 0.000 nan 4.640 nan 0.000 0.175 111 D C 0.000 176.278 176.300 -0.037 0.000 2.045 111 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 111 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 112 P HA 0.315 nan 4.420 nan 0.000 0.271 112 P C -0.416 176.860 177.300 -0.041 0.000 1.238 112 P CA -0.173 62.896 63.100 -0.052 0.000 0.794 112 P CB 0.470 32.132 31.700 -0.064 0.000 0.959 113 R N -0.937 119.538 120.500 -0.041 0.000 2.795 113 R HA 0.653 4.993 4.340 -0.000 0.000 0.275 113 R C -1.094 175.185 176.300 -0.035 0.000 0.981 113 R CA -0.991 55.090 56.100 -0.032 0.000 0.917 113 R CB 1.360 31.646 30.300 -0.023 0.000 1.202 113 R HN 0.150 nan 8.270 nan 0.000 0.469 114 E N 1.456 121.640 120.200 -0.028 0.000 2.175 114 E HA 0.358 4.708 4.350 -0.000 0.000 0.278 114 E C -0.499 176.089 176.600 -0.020 0.000 0.969 114 E CA -0.753 55.631 56.400 -0.026 0.000 0.796 114 E CB 2.059 31.745 29.700 -0.023 0.000 1.104 114 E HN 0.534 nan 8.360 nan 0.000 0.395 115 V N -0.049 119.853 119.914 -0.019 0.000 2.914 115 V HA 0.692 4.812 4.120 -0.000 0.000 0.314 115 V C -0.513 175.574 176.094 -0.011 0.000 1.084 115 V CA -0.933 61.359 62.300 -0.013 0.000 0.963 115 V CB 1.693 33.509 31.823 -0.011 0.000 1.025 115 V HN 0.605 nan 8.190 nan 0.000 0.432 116 I N 3.724 124.290 120.570 -0.007 0.000 2.476 116 I HA 0.467 4.637 4.170 -0.000 0.000 0.281 116 I C -1.010 175.104 176.117 -0.004 0.000 1.040 116 I CA -0.369 60.928 61.300 -0.006 0.000 1.094 116 I CB 1.623 39.619 38.000 -0.007 0.000 1.219 116 I HN 0.483 nan 8.210 nan 0.000 0.450 117 L N 5.376 126.598 121.223 -0.002 0.000 2.399 117 L HA 0.492 4.832 4.340 -0.000 0.000 0.265 117 L C -0.203 176.664 176.870 -0.004 0.000 1.089 117 L CA -0.249 54.590 54.840 -0.001 0.000 0.802 117 L CB 1.355 43.416 42.059 0.004 0.000 1.180 117 L HN 0.579 nan 8.230 nan 0.000 0.454 118 C N 1.757 121.054 119.300 -0.005 0.000 2.383 118 C HA 0.363 4.823 4.460 -0.000 0.000 0.330 118 C C 0.168 175.153 174.990 -0.008 0.000 1.168 118 C CA -1.179 57.833 59.018 -0.010 0.000 1.374 118 C CB 0.252 27.986 27.740 -0.010 0.000 2.014 118 C HN 0.741 nan 8.230 nan 0.000 0.439 119 K N 3.149 123.541 120.400 -0.012 0.000 2.527 119 K HA 0.040 4.360 4.320 -0.000 0.000 0.278 119 K C 0.302 176.897 176.600 -0.009 0.000 0.981 119 K CA 0.511 56.792 56.287 -0.011 0.000 1.009 119 K CB 0.421 32.911 32.500 -0.017 0.000 0.895 119 K HN 0.645 nan 8.250 nan 0.000 0.493 120 D N 1.867 122.265 120.400 -0.004 0.000 2.384 120 D HA -0.029 4.611 4.640 -0.000 0.000 0.244 120 D C 0.054 176.351 176.300 -0.005 0.000 1.251 120 D CA -0.051 53.948 54.000 -0.002 0.000 0.961 120 D CB 0.573 41.375 40.800 0.002 0.000 1.116 120 D HN 0.364 nan 8.370 nan 0.000 0.484 121 Q N 0.291 120.089 119.800 -0.004 0.000 2.332 121 Q HA 0.260 4.600 4.340 -0.000 0.000 0.263 121 Q C -0.715 175.285 176.000 -0.000 0.000 0.979 121 Q CA -0.092 55.708 55.803 -0.004 0.000 0.885 121 Q CB 1.278 30.014 28.738 -0.003 0.000 1.218 121 Q HN 0.271 nan 8.270 nan 0.000 0.405 122 D N 1.810 122.210 120.400 -0.000 0.000 1.818 122 D HA -0.119 4.521 4.640 -0.000 0.000 0.245 122 D C 0.679 176.979 176.300 0.001 0.000 0.943 122 D CA 1.833 55.835 54.000 0.003 0.000 1.357 122 D CB -1.471 39.332 40.800 0.005 0.000 1.436 122 D HN 0.863 nan 8.370 nan 0.000 0.732 123 G N 0.578 109.377 108.800 -0.003 0.000 1.929 123 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 123 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 123 G C -0.305 174.591 174.900 -0.006 0.000 2.200 123 G CA 0.362 45.459 45.100 -0.005 0.000 1.552 123 G HN 0.436 nan 8.290 nan 0.000 0.498 124 K N 1.609 122.005 120.400 -0.007 0.000 2.461 124 K HA -0.110 4.210 4.320 -0.000 0.000 0.252 124 K C 1.273 177.874 176.600 0.003 0.000 1.035 124 K CA 1.402 57.686 56.287 -0.005 0.000 1.122 124 K CB -0.229 32.273 32.500 0.003 0.000 0.739 124 K HN 0.939 nan 8.250 nan 0.000 0.452 125 I N 1.058 121.632 120.570 0.006 0.000 3.974 125 I HA 0.292 4.462 4.170 -0.000 0.000 0.334 125 I C 0.723 176.854 176.117 0.023 0.000 1.437 125 I CA -0.092 61.215 61.300 0.012 0.000 1.113 125 I CB 0.471 38.478 38.000 0.011 0.000 1.063 125 I HN 0.804 nan 8.210 nan 0.000 0.400 126 G N 2.460 111.277 108.800 0.028 0.000 2.295 126 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.287 126 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.287 126 G C -0.705 174.226 174.900 0.052 0.000 1.055 126 G CA 0.450 45.574 45.100 0.040 0.000 0.922 126 G HN 0.431 nan 8.290 nan 0.000 0.503 127 L N -0.583 120.674 121.223 0.056 0.000 2.436 127 L HA 0.819 5.159 4.340 -0.000 0.000 0.268 127 L C -0.064 176.862 176.870 0.093 0.000 0.974 127 L CA -1.175 53.707 54.840 0.070 0.000 0.826 127 L CB 1.851 43.943 42.059 0.055 0.000 1.291 127 L HN 0.348 nan 8.230 nan 0.000 0.406 128 R N 5.032 125.600 120.500 0.114 0.000 2.494 128 R HA 0.805 5.145 4.340 -0.000 0.000 0.305 128 R C -1.724 174.653 176.300 0.129 0.000 0.959 128 R CA -0.591 55.594 56.100 0.141 0.000 0.864 128 R CB 1.157 31.541 30.300 0.140 0.000 1.159 128 R HN 0.726 nan 8.270 nan 0.000 0.446 129 L N 2.732 124.039 121.223 0.139 0.000 2.313 129 L HA 0.644 4.984 4.340 -0.000 0.000 0.268 129 L C -0.538 176.409 176.870 0.129 0.000 1.010 129 L CA -1.057 53.857 54.840 0.123 0.000 0.814 129 L CB 2.019 44.151 42.059 0.121 0.000 1.304 129 L HN 0.619 nan 8.230 nan 0.000 0.441 130 K N 0.468 120.945 120.400 0.129 0.000 2.550 130 K HA 0.300 4.620 4.320 -0.000 0.000 0.252 130 K C -1.362 175.331 176.600 0.154 0.000 0.943 130 K CA -0.392 55.971 56.287 0.127 0.000 0.806 130 K CB 2.247 34.813 32.500 0.110 0.000 1.289 130 K HN 0.527 nan 8.250 nan 0.000 0.435 131 S N 4.510 120.286 115.700 0.127 0.000 2.499 131 S HA 0.476 4.946 4.470 -0.000 0.000 0.275 131 S C -0.414 174.234 174.600 0.080 0.000 1.257 131 S CA -0.362 57.913 58.200 0.125 0.000 1.050 131 S CB -0.085 63.176 63.200 0.103 0.000 0.937 131 S HN 0.454 nan 8.310 nan 0.000 0.490 132 I N 3.800 124.430 120.570 0.100 0.000 2.571 132 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 132 I C -0.791 175.298 176.117 -0.048 0.000 1.115 132 I CA -0.708 60.524 61.300 -0.113 0.000 1.045 132 I CB 1.986 39.691 38.000 -0.491 0.000 1.238 132 I HN 0.521 nan 8.210 nan 0.000 0.424 133 D N 5.487 125.830 120.400 -0.095 0.000 2.704 133 D HA -0.233 4.407 4.640 -0.000 0.000 0.232 133 D C 0.343 176.664 176.300 0.036 0.000 1.183 133 D CA 0.870 54.852 54.000 -0.030 0.000 0.647 133 D CB -0.900 39.876 40.800 -0.040 0.000 1.013 133 D HN 0.827 nan 8.370 nan 0.000 0.415 134 N N -2.127 116.596 118.700 0.039 0.000 2.713 134 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 134 N C 0.731 176.251 175.510 0.016 0.000 1.117 134 N CA 1.568 54.640 53.050 0.037 0.000 0.770 134 N CB -0.953 37.550 38.487 0.026 0.000 1.137 134 N HN 0.583 nan 8.380 nan 0.000 0.566 135 G N -0.402 108.435 108.800 0.061 0.000 2.597 135 G HA2 0.737 4.697 3.960 -0.000 0.000 0.317 135 G HA3 0.737 4.697 3.960 -0.000 0.000 0.317 135 G C -0.379 174.512 174.900 -0.016 0.000 1.230 135 G CA -0.444 44.635 45.100 -0.034 0.000 0.996 135 G HN 0.095 nan 8.290 nan 0.000 0.490 136 I N 0.139 120.540 120.570 -0.282 0.000 2.465 136 I HA 0.496 4.665 4.170 -0.000 0.000 0.291 136 I C -1.255 174.550 176.117 -0.520 0.000 1.014 136 I CA -0.570 60.610 61.300 -0.200 0.000 1.093 136 I CB 1.545 39.443 38.000 -0.170 0.000 1.267 136 I HN 0.247 nan 8.210 nan 0.000 0.431 137 F N 4.289 124.204 119.950 -0.058 0.000 2.551 137 F HA 0.431 4.958 4.527 -0.000 0.000 0.316 137 F C 0.275 176.028 175.800 -0.079 0.000 1.089 137 F CA -0.965 56.985 58.000 -0.083 0.000 0.915 137 F CB 1.909 40.843 39.000 -0.110 0.000 1.186 137 F HN -0.016 nan 8.300 nan 0.000 0.456 138 V N 2.709 122.656 119.914 0.055 0.000 2.540 138 V HA -0.036 4.084 4.120 -0.000 0.000 0.297 138 V C 0.576 176.666 176.094 -0.007 0.000 1.024 138 V CA 0.449 62.769 62.300 0.034 0.000 1.105 138 V CB 1.131 32.973 31.823 0.032 0.000 0.938 138 V HN 0.906 nan 8.190 nan 0.000 0.482 139 Q N 4.554 124.408 119.800 0.090 0.000 2.402 139 Q HA 0.348 4.688 4.340 -0.000 0.000 0.231 139 Q C -0.325 175.885 176.000 0.350 0.000 0.888 139 Q CA 0.403 56.319 55.803 0.187 0.000 0.938 139 Q CB 0.632 29.471 28.738 0.168 0.000 1.086 139 Q HN 0.589 nan 8.270 nan 0.000 0.543 140 L N 0.056 121.423 121.223 0.240 0.000 2.666 140 L HA 0.500 4.840 4.340 -0.000 0.000 0.259 140 L C -1.997 174.958 176.870 0.143 0.000 0.919 140 L CA -0.583 54.376 54.840 0.199 0.000 0.927 140 L CB 2.238 44.390 42.059 0.154 0.000 1.423 140 L HN -0.132 nan 8.230 nan 0.000 0.426 141 V N 4.484 124.474 119.914 0.126 0.000 2.487 141 V HA 0.559 4.679 4.120 -0.000 0.000 0.298 141 V C -0.328 175.810 176.094 0.073 0.000 1.028 141 V CA -0.753 61.603 62.300 0.093 0.000 0.860 141 V CB 1.699 33.576 31.823 0.091 0.000 0.991 141 V HN 0.702 nan 8.190 nan 0.000 0.427 142 Q N 2.226 122.062 119.800 0.060 0.000 2.354 142 Q HA 0.412 4.752 4.340 -0.000 0.000 0.244 142 Q C 1.185 177.209 176.000 0.040 0.000 0.969 142 Q CA 0.210 56.041 55.803 0.047 0.000 0.885 142 Q CB 1.510 30.274 28.738 0.042 0.000 1.241 142 Q HN 0.864 nan 8.270 nan 0.000 0.461 143 A N 2.672 125.512 122.820 0.034 0.000 2.066 143 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 143 A C 0.778 178.377 177.584 0.024 0.000 1.157 143 A CA 0.912 52.966 52.037 0.029 0.000 0.670 143 A CB 0.176 19.191 19.000 0.025 0.000 0.804 143 A HN 0.691 nan 8.150 nan 0.000 0.453 144 N N 0.535 119.248 118.700 0.022 0.000 2.679 144 N HA 0.158 4.898 4.740 -0.000 0.000 0.302 144 N C -0.958 174.563 175.510 0.018 0.000 1.941 144 N CA 0.307 53.368 53.050 0.018 0.000 0.875 144 N CB 0.963 39.459 38.487 0.015 0.000 1.278 144 N HN 0.452 nan 8.380 nan 0.000 0.490 145 S N -1.254 114.459 115.700 0.020 0.000 2.638 145 S HA 0.576 5.046 4.470 -0.000 0.000 0.302 145 S C -2.145 172.465 174.600 0.017 0.000 1.096 145 S CA -1.244 56.968 58.200 0.020 0.000 0.953 145 S CB 2.720 65.936 63.200 0.027 0.000 1.107 145 S HN -0.152 nan 8.310 nan 0.000 0.503 146 P HA -0.145 nan 4.420 nan 0.000 0.216 146 P C 1.607 178.916 177.300 0.015 0.000 1.154 146 P CA 2.313 65.420 63.100 0.011 0.000 0.865 146 P CB -0.194 31.511 31.700 0.009 0.000 0.789 147 A N -0.050 122.782 122.820 0.021 0.000 1.865 147 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 147 A C 2.421 180.021 177.584 0.027 0.000 1.191 147 A CA 2.707 54.760 52.037 0.026 0.000 0.623 147 A CB -1.707 17.315 19.000 0.036 0.000 0.826 147 A HN 0.355 nan 8.150 nan 0.000 0.444 148 S N -0.304 115.414 115.700 0.029 0.000 2.382 148 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 148 S C 1.867 176.480 174.600 0.022 0.000 1.027 148 S CA 1.388 59.606 58.200 0.029 0.000 0.991 148 S CB -0.758 62.459 63.200 0.030 0.000 0.823 148 S HN 0.434 nan 8.310 nan 0.000 0.469 149 L N 2.390 123.623 121.223 0.017 0.000 2.081 149 L HA -0.040 4.300 4.340 -0.000 0.000 0.212 149 L C 2.180 179.057 176.870 0.011 0.000 1.080 149 L CA 1.926 56.773 54.840 0.012 0.000 0.754 149 L CB -0.495 41.570 42.059 0.009 0.000 0.893 149 L HN 0.491 nan 8.230 nan 0.000 0.433 150 V N -2.620 117.301 119.914 0.011 0.000 3.499 150 V HA 0.475 4.595 4.120 -0.000 0.000 0.308 150 V C 1.300 177.401 176.094 0.011 0.000 1.319 150 V CA 0.112 62.417 62.300 0.008 0.000 1.194 150 V CB -1.069 30.757 31.823 0.004 0.000 1.072 150 V HN 0.564 nan 8.190 nan 0.000 0.426 151 G N 1.081 109.892 108.800 0.017 0.000 2.283 151 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.280 151 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.280 151 G C -0.062 174.855 174.900 0.029 0.000 1.029 151 G CA 0.649 45.763 45.100 0.023 0.000 0.840 151 G HN 0.659 nan 8.290 nan 0.000 0.505 152 L N -0.690 120.551 121.223 0.031 0.000 2.416 152 L HA 0.499 4.839 4.340 -0.000 0.000 0.272 152 L C 1.231 178.138 176.870 0.062 0.000 1.161 152 L CA -0.005 54.858 54.840 0.038 0.000 0.845 152 L CB 0.550 42.629 42.059 0.033 0.000 1.119 152 L HN 0.282 nan 8.230 nan 0.000 0.464 153 R N 1.652 122.198 120.500 0.076 0.000 2.888 153 R HA 0.381 4.721 4.340 -0.000 0.000 0.266 153 R C -0.892 175.503 176.300 0.160 0.000 1.020 153 R CA -1.023 55.151 56.100 0.123 0.000 0.963 153 R CB 1.744 32.116 30.300 0.121 0.000 1.197 153 R HN 0.306 nan 8.270 nan 0.000 0.481 154 F N 1.090 121.086 119.950 0.076 0.000 2.623 154 F HA 0.127 4.654 4.527 -0.000 0.000 0.383 154 F C 1.260 177.137 175.800 0.129 0.000 1.077 154 F CA 2.262 60.318 58.000 0.094 0.000 1.268 154 F CB 0.413 39.456 39.000 0.072 0.000 1.053 154 F HN 0.828 nan 8.300 nan 0.000 0.571 155 G N 3.260 111.769 108.800 -0.485 0.000 2.217 155 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 155 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 155 G C -0.082 174.922 174.900 0.173 0.000 0.990 155 G CA 0.023 45.014 45.100 -0.183 0.000 0.627 155 G HN 0.686 nan 8.290 nan 0.000 0.522 156 D N 0.936 121.393 120.400 0.094 0.000 2.414 156 D HA 0.380 5.020 4.640 -0.000 0.000 0.242 156 D C 0.598 176.897 176.300 -0.003 0.000 1.129 156 D CA 0.390 54.427 54.000 0.062 0.000 0.885 156 D CB 0.863 41.671 40.800 0.014 0.000 1.198 156 D HN 0.525 nan 8.370 nan 0.000 0.437 157 Q N 1.243 120.942 119.800 -0.168 0.000 2.257 157 Q HA 0.389 4.729 4.340 -0.000 0.000 0.255 157 Q C -1.291 174.466 176.000 -0.406 0.000 0.920 157 Q CA -0.765 54.661 55.803 -0.629 0.000 0.927 157 Q CB 1.116 29.441 28.738 -0.687 0.000 1.229 157 Q HN 0.181 nan 8.270 nan 0.000 0.433 158 V N 6.870 126.520 119.914 -0.440 0.000 2.348 158 V HA 0.105 4.225 4.120 -0.000 0.000 0.270 158 V C 0.950 176.836 176.094 -0.347 0.000 1.037 158 V CA -0.096 62.025 62.300 -0.297 0.000 0.872 158 V CB 0.960 32.649 31.823 -0.223 0.000 1.002 158 V HN 0.924 nan 8.190 nan 0.000 0.464 159 L N 3.009 124.066 121.223 -0.276 0.000 2.162 159 L HA 0.155 4.494 4.340 -0.000 0.000 0.205 159 L C 0.564 177.263 176.870 -0.285 0.000 1.086 159 L CA 0.928 55.605 54.840 -0.271 0.000 0.778 159 L CB 0.123 42.063 42.059 -0.199 0.000 0.928 159 L HN 0.612 nan 8.230 nan 0.000 0.446 160 Q N -0.795 118.863 119.800 -0.236 0.000 2.340 160 Q HA 0.584 4.924 4.340 -0.000 0.000 0.276 160 Q C -1.315 174.598 176.000 -0.146 0.000 1.048 160 Q CA -0.072 55.608 55.803 -0.205 0.000 0.832 160 Q CB 3.187 31.848 28.738 -0.128 0.000 1.373 160 Q HN 0.011 nan 8.270 nan 0.000 0.409 161 I N 2.240 122.754 120.570 -0.094 0.000 2.447 161 I HA 0.366 4.535 4.170 -0.000 0.000 0.287 161 I C -0.497 175.661 176.117 0.068 0.000 1.023 161 I CA -0.806 60.504 61.300 0.016 0.000 1.083 161 I CB 1.691 39.755 38.000 0.106 0.000 1.245 161 I HN 0.614 nan 8.210 nan 0.000 0.434 162 N N 4.942 123.670 118.700 0.047 0.000 2.716 162 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 162 N C 0.895 176.435 175.510 0.050 0.000 1.033 162 N CA 1.422 54.504 53.050 0.053 0.000 0.727 162 N CB -0.818 37.715 38.487 0.077 0.000 0.950 162 N HN 1.189 nan 8.380 nan 0.000 0.541 163 G N -0.987 107.828 108.800 0.026 0.000 2.148 163 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 163 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 163 G C -0.295 174.623 174.900 0.031 0.000 0.981 163 G CA 0.566 45.678 45.100 0.020 0.000 0.670 163 G HN 0.568 nan 8.290 nan 0.000 0.528 164 E N 0.603 120.832 120.200 0.048 0.000 2.199 164 E HA 0.296 4.645 4.350 -0.000 0.000 0.265 164 E C -0.470 176.104 176.600 -0.044 0.000 0.882 164 E CA -1.010 55.441 56.400 0.085 0.000 0.759 164 E CB 0.878 30.738 29.700 0.266 0.000 1.148 164 E HN 0.217 nan 8.360 nan 0.000 0.412 165 N N 1.382 120.025 118.700 -0.095 0.000 2.492 165 N HA -0.022 4.718 4.740 -0.000 0.000 0.262 165 N C 0.296 175.424 175.510 -0.636 0.000 1.202 165 N CA 0.090 52.981 53.050 -0.264 0.000 0.926 165 N CB 0.773 39.158 38.487 -0.170 0.000 1.078 165 N HN 0.535 nan 8.380 nan 0.000 0.454 166 C N 0.755 119.500 119.300 -0.926 0.000 2.576 166 C HA 0.176 4.636 4.460 -0.000 0.000 0.267 166 C C 1.406 175.826 174.990 -0.951 0.000 1.364 166 C CA -0.696 57.369 59.018 -1.589 0.000 1.723 166 C CB -1.609 25.505 27.740 -1.045 0.000 1.778 166 C HN 0.718 nan 8.230 nan 0.000 0.572 167 A N 0.632 123.152 122.820 -0.501 0.000 2.567 167 A HA 0.397 4.717 4.320 -0.000 0.000 0.240 167 A C 1.500 179.033 177.584 -0.085 0.000 1.053 167 A CA 1.133 53.032 52.037 -0.231 0.000 0.755 167 A CB -0.537 18.381 19.000 -0.136 0.000 0.978 167 A HN 1.514 nan 8.150 nan 0.000 0.507 168 G N 0.982 109.785 108.800 0.006 0.000 2.184 168 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.264 168 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.264 168 G C -0.026 175.026 174.900 0.253 0.000 0.975 168 G CA 0.444 45.612 45.100 0.113 0.000 0.642 168 G HN 0.776 nan 8.290 nan 0.000 0.536 169 W N 2.265 123.563 121.300 -0.005 0.000 2.218 169 W HA 0.629 5.289 4.660 -0.000 0.000 0.326 169 W C 1.192 177.717 176.519 0.010 0.000 1.276 169 W CA -0.770 56.575 57.345 0.001 0.000 1.210 169 W CB 0.498 29.956 29.460 -0.003 0.000 1.143 169 W HN 0.493 nan 8.180 nan 0.000 0.563 170 S N 0.643 116.476 115.700 0.222 0.000 2.614 170 S HA 0.171 4.641 4.470 -0.000 0.000 0.265 170 S C 1.094 175.784 174.600 0.150 0.000 1.303 170 S CA -0.256 58.026 58.200 0.135 0.000 1.000 170 S CB 1.169 64.411 63.200 0.069 0.000 0.935 170 S HN 0.374 nan 8.310 nan 0.000 0.551 171 S N 1.299 117.067 115.700 0.113 0.000 2.359 171 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 171 S C 1.341 176.005 174.600 0.106 0.000 1.035 171 S CA 1.666 59.933 58.200 0.113 0.000 1.018 171 S CB -0.775 62.470 63.200 0.075 0.000 0.876 171 S HN 0.810 nan 8.310 nan 0.000 0.448 172 D N 1.072 121.508 120.400 0.059 0.000 2.116 172 D HA -0.121 4.519 4.640 -0.000 0.000 0.193 172 D C 1.882 178.213 176.300 0.051 0.000 0.998 172 D CA 1.199 55.224 54.000 0.042 0.000 0.836 172 D CB -0.279 40.524 40.800 0.006 0.000 0.951 172 D HN 0.415 nan 8.370 nan 0.000 0.449 173 K N 0.409 120.809 120.400 0.000 0.000 2.097 173 K HA -0.065 4.254 4.320 -0.000 0.000 0.205 173 K C 1.983 178.517 176.600 -0.111 0.000 1.050 173 K CA 1.229 57.439 56.287 -0.128 0.000 0.938 173 K CB -0.044 32.295 32.500 -0.268 0.000 0.718 173 K HN 0.045 nan 8.250 nan 0.000 0.442 174 A N 0.424 123.316 122.820 0.120 0.000 1.877 174 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 174 A C 1.954 179.635 177.584 0.162 0.000 1.186 174 A CA 1.977 54.171 52.037 0.262 0.000 0.620 174 A CB -1.035 18.159 19.000 0.324 0.000 0.822 174 A HN 0.609 nan 8.150 nan 0.000 0.443 175 H N -0.148 118.957 119.070 0.059 0.000 2.289 175 H HA -0.149 4.407 4.556 -0.000 0.000 0.296 175 H C 2.057 177.391 175.328 0.010 0.000 1.091 175 H CA 2.471 58.542 56.048 0.038 0.000 1.274 175 H CB -0.091 29.689 29.762 0.031 0.000 1.364 175 H HN 0.458 nan 8.280 nan 0.000 0.490 176 K N -0.667 119.759 120.400 0.043 0.000 2.057 176 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 176 K C 2.270 178.821 176.600 -0.082 0.000 1.049 176 K CA 1.290 57.554 56.287 -0.038 0.000 0.931 176 K CB -0.063 32.411 32.500 -0.043 0.000 0.714 176 K HN 0.111 nan 8.250 nan 0.000 0.440 177 V N 1.790 121.641 119.914 -0.105 0.000 2.332 177 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 177 V C 2.179 178.264 176.094 -0.014 0.000 1.055 177 V CA 1.636 63.885 62.300 -0.086 0.000 1.038 177 V CB -0.407 31.331 31.823 -0.141 0.000 0.651 177 V HN 0.284 nan 8.190 nan 0.000 0.450 178 L N -0.488 120.731 121.223 -0.008 0.000 2.005 178 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 178 L C 2.695 179.530 176.870 -0.058 0.000 1.072 178 L CA 1.527 56.359 54.840 -0.014 0.000 0.744 178 L CB -0.736 41.312 42.059 -0.018 0.000 0.895 178 L HN 0.214 nan 8.230 nan 0.000 0.433 179 K N 0.555 120.874 120.400 -0.134 0.000 2.160 179 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 179 K C 1.729 178.297 176.600 -0.054 0.000 1.047 179 K CA 1.646 57.852 56.287 -0.135 0.000 0.930 179 K CB 0.015 32.385 32.500 -0.216 0.000 0.720 179 K HN 0.483 nan 8.250 nan 0.000 0.450 180 Q N -0.560 119.220 119.800 -0.034 0.000 2.282 180 Q HA 0.219 4.559 4.340 -0.000 0.000 0.206 180 Q C -0.032 175.996 176.000 0.047 0.000 0.878 180 Q CA -0.292 55.511 55.803 0.001 0.000 0.944 180 Q CB 0.754 29.481 28.738 -0.019 0.000 1.100 180 Q HN 0.188 nan 8.270 nan 0.000 0.509 181 A N 1.202 124.051 122.820 0.048 0.000 2.580 181 A HA -0.042 4.278 4.320 -0.000 0.000 0.244 181 A C -0.500 177.177 177.584 0.156 0.000 1.045 181 A CA 0.262 52.352 52.037 0.088 0.000 0.761 181 A CB -0.201 18.832 19.000 0.055 0.000 0.962 181 A HN 0.290 nan 8.150 nan 0.000 0.512 182 F N 3.041 122.987 119.950 -0.006 0.000 2.410 182 F HA 0.527 5.054 4.527 -0.000 0.000 0.348 182 F C 0.969 176.768 175.800 -0.003 0.000 1.106 182 F CA 0.720 58.717 58.000 -0.005 0.000 1.163 182 F CB 0.493 39.490 39.000 -0.005 0.000 1.129 182 F HN 1.386 nan 8.300 nan 0.000 0.516 183 G N 5.595 114.127 108.800 -0.445 0.000 2.587 183 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.212 183 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.212 183 G C 0.339 175.137 174.900 -0.171 0.000 1.327 183 G CA -0.020 44.851 45.100 -0.381 0.000 0.898 183 G HN 0.502 nan 8.290 nan 0.000 0.551 184 E N 0.161 120.284 120.200 -0.128 0.000 2.251 184 E HA 0.082 4.432 4.350 -0.000 0.000 0.194 184 E C 0.741 177.314 176.600 -0.045 0.000 0.964 184 E CA 0.659 57.014 56.400 -0.075 0.000 0.868 184 E CB 0.098 29.758 29.700 -0.068 0.000 0.828 184 E HN 0.348 nan 8.360 nan 0.000 0.481 185 K N 1.237 121.612 120.400 -0.042 0.000 2.201 185 K HA 0.424 4.744 4.320 -0.000 0.000 0.278 185 K C 0.147 176.744 176.600 -0.006 0.000 1.027 185 K CA -0.329 55.946 56.287 -0.021 0.000 0.909 185 K CB 1.357 33.845 32.500 -0.020 0.000 1.062 185 K HN -0.020 nan 8.250 nan 0.000 0.465 186 I N 1.971 122.542 120.570 0.001 0.000 2.382 186 I HA 0.127 4.297 4.170 -0.000 0.000 0.286 186 I C 0.063 176.184 176.117 0.008 0.000 1.002 186 I CA -0.529 60.779 61.300 0.014 0.000 1.135 186 I CB 1.920 39.931 38.000 0.019 0.000 1.288 186 I HN 0.290 nan 8.210 nan 0.000 0.448 187 T N 8.011 122.571 114.554 0.011 0.000 2.771 187 T HA 0.626 4.976 4.350 -0.000 0.000 0.291 187 T C -0.163 174.535 174.700 -0.003 0.000 0.954 187 T CA -0.139 61.962 62.100 0.002 0.000 1.045 187 T CB 0.482 69.352 68.868 0.004 0.000 0.917 187 T HN 0.404 nan 8.240 nan 0.000 0.484 188 M N 2.148 121.738 119.600 -0.016 0.000 2.550 188 M HA 0.401 4.881 4.480 -0.000 0.000 0.292 188 M C -0.568 175.704 176.300 -0.046 0.000 1.221 188 M CA -0.859 54.420 55.300 -0.035 0.000 0.873 188 M CB 2.700 35.278 32.600 -0.037 0.000 1.727 188 M HN 0.322 nan 8.290 nan 0.000 0.459 189 T N 3.403 117.916 114.554 -0.069 0.000 2.772 189 T HA 0.617 4.967 4.350 -0.000 0.000 0.288 189 T C -0.615 174.024 174.700 -0.101 0.000 0.994 189 T CA -0.502 61.551 62.100 -0.077 0.000 0.951 189 T CB 0.657 69.477 68.868 -0.081 0.000 0.933 189 T HN 0.317 nan 8.240 nan 0.000 0.447 190 I N 3.091 123.609 120.570 -0.086 0.000 2.433 190 I HA 0.450 4.620 4.170 -0.000 0.000 0.292 190 I C 0.271 176.335 176.117 -0.089 0.000 1.001 190 I CA -0.925 60.318 61.300 -0.095 0.000 1.119 190 I CB 1.858 39.820 38.000 -0.064 0.000 1.289 190 I HN 0.512 nan 8.210 nan 0.000 0.438 191 R N 4.542 124.973 120.500 -0.114 0.000 2.229 191 R HA 0.284 4.624 4.340 -0.000 0.000 0.332 191 R C -0.885 175.380 176.300 -0.059 0.000 0.989 191 R CA -0.581 55.464 56.100 -0.092 0.000 0.842 191 R CB 0.718 30.946 30.300 -0.119 0.000 1.119 191 R HN 0.449 nan 8.270 nan 0.000 0.456 192 D N 4.146 124.528 120.400 -0.030 0.000 2.425 192 D HA 0.000 4.640 4.640 -0.000 0.000 0.247 192 D C 0.056 176.372 176.300 0.025 0.000 1.147 192 D CA 0.271 54.272 54.000 0.002 0.000 0.879 192 D CB 0.661 41.465 40.800 0.007 0.000 1.179 192 D HN 0.475 nan 8.370 nan 0.000 0.456 193 R N 3.022 123.561 120.500 0.066 0.000 2.114 193 R HA -0.156 4.184 4.340 -0.000 0.000 0.164 193 R C -1.457 174.896 176.300 0.088 0.000 0.443 193 R CA -0.209 55.960 56.100 0.116 0.000 0.438 193 R CB -0.523 29.853 30.300 0.127 0.000 1.627 193 R HN 0.446 nan 8.270 nan 0.000 0.550 194 P HA -0.145 nan 4.420 nan 0.000 0.226 194 P C 0.620 177.829 177.300 -0.152 0.000 1.153 194 P CA 1.147 64.190 63.100 -0.095 0.000 0.777 194 P CB 0.097 31.686 31.700 -0.185 0.000 0.794 195 F N 0.178 120.175 119.950 0.079 0.000 2.789 195 F HA 0.177 4.704 4.527 -0.000 0.000 0.300 195 F C 1.327 177.172 175.800 0.075 0.000 1.132 195 F CA -0.421 57.617 58.000 0.064 0.000 1.404 195 F CB -0.596 38.428 39.000 0.041 0.000 1.114 195 F HN -0.086 nan 8.300 nan 0.000 0.584 196 E N 1.618 121.952 120.200 0.223 0.000 2.465 196 E HA 0.062 4.412 4.350 -0.000 0.000 0.260 196 E C 0.101 176.779 176.600 0.130 0.000 0.980 196 E CA 0.171 56.670 56.400 0.166 0.000 0.927 196 E CB 0.568 30.339 29.700 0.120 0.000 0.934 196 E HN 0.180 nan 8.360 nan 0.000 0.459 197 R N 1.750 122.320 120.500 0.118 0.000 2.807 197 R HA 0.403 4.743 4.340 -0.000 0.000 0.276 197 R C -1.282 175.045 176.300 0.045 0.000 0.979 197 R CA -0.569 55.577 56.100 0.076 0.000 0.928 197 R CB 2.186 32.533 30.300 0.078 0.000 1.191 197 R HN 0.407 nan 8.270 nan 0.000 0.471 198 T N 3.803 118.374 114.554 0.027 0.000 2.812 198 T HA 0.512 4.861 4.350 -0.000 0.000 0.282 198 T C -0.644 174.059 174.700 0.006 0.000 0.990 198 T CA -0.530 61.580 62.100 0.017 0.000 0.960 198 T CB 0.779 69.660 68.868 0.023 0.000 0.948 198 T HN 0.219 nan 8.240 nan 0.000 0.438 199 I N 3.080 123.648 120.570 -0.003 0.000 2.466 199 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 199 I C 0.058 176.190 176.117 0.025 0.000 1.026 199 I CA -0.629 60.670 61.300 -0.000 0.000 1.078 199 I CB 2.051 40.032 38.000 -0.031 0.000 1.249 199 I HN 0.524 nan 8.210 nan 0.000 0.429 200 T N 7.559 122.142 114.554 0.047 0.000 2.756 200 T HA 0.649 4.999 4.350 -0.000 0.000 0.290 200 T C 0.092 174.873 174.700 0.135 0.000 0.985 200 T CA -0.343 61.806 62.100 0.080 0.000 0.955 200 T CB 1.013 69.934 68.868 0.088 0.000 0.930 200 T HN 0.387 nan 8.240 nan 0.000 0.451 201 M N 2.140 121.829 119.600 0.149 0.000 2.716 201 M HA 0.530 5.009 4.480 -0.000 0.000 0.307 201 M C -0.940 175.501 176.300 0.235 0.000 1.223 201 M CA -0.901 54.523 55.300 0.206 0.000 0.871 201 M CB 1.939 34.634 32.600 0.159 0.000 1.739 201 M HN 0.537 nan 8.290 nan 0.000 0.475 202 H N 0.154 119.247 119.070 0.038 0.000 2.589 202 H HA 0.410 4.966 4.556 -0.000 0.000 0.351 202 H C -1.195 174.148 175.328 0.026 0.000 1.074 202 H CA -0.743 55.321 56.048 0.026 0.000 1.203 202 H CB 1.424 31.198 29.762 0.020 0.000 1.558 202 H HN 0.369 nan 8.280 nan 0.000 0.522 203 K N 2.368 122.808 120.400 0.066 0.000 2.350 203 K HA 0.079 4.399 4.320 -0.000 0.000 0.279 203 K C 0.113 176.745 176.600 0.054 0.000 1.027 203 K CA -0.455 55.853 56.287 0.036 0.000 0.969 203 K CB 0.529 33.014 32.500 -0.025 0.000 0.954 203 K HN 0.681 nan 8.250 nan 0.000 0.474 204 D N 0.635 121.068 120.400 0.054 0.000 2.440 204 D HA 0.015 4.654 4.640 -0.000 0.000 0.269 204 D C 0.411 176.727 176.300 0.027 0.000 1.249 204 D CA -0.348 53.683 54.000 0.052 0.000 1.055 204 D CB 0.384 41.225 40.800 0.068 0.000 1.104 204 D HN 0.215 nan 8.370 nan 0.000 0.561 205 S N -1.715 114.003 115.700 0.030 0.000 2.447 205 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 205 S C 1.714 176.318 174.600 0.006 0.000 1.006 205 S CA 1.415 59.624 58.200 0.016 0.000 0.957 205 S CB -0.652 62.560 63.200 0.020 0.000 0.773 205 S HN 0.767 nan 8.310 nan 0.000 0.507 206 T N -1.669 112.903 114.554 0.030 0.000 3.100 206 T HA 0.369 4.719 4.350 -0.000 0.000 0.253 206 T C 1.333 175.932 174.700 -0.168 0.000 1.118 206 T CA 0.744 62.867 62.100 0.039 0.000 1.058 206 T CB 0.079 69.084 68.868 0.227 0.000 0.953 206 T HN 0.489 nan 8.240 nan 0.000 0.515 207 G N 0.964 109.655 108.800 -0.182 0.000 2.142 207 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.225 207 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.225 207 G C -0.342 174.279 174.900 -0.466 0.000 1.015 207 G CA -0.043 44.873 45.100 -0.307 0.000 0.716 207 G HN 0.800 nan 8.290 nan 0.000 0.508 208 H N -1.662 117.394 119.070 -0.023 0.000 2.572 208 H HA 0.527 5.083 4.556 -0.000 0.000 0.359 208 H C 1.236 176.552 175.328 -0.020 0.000 1.134 208 H CA -0.423 55.600 56.048 -0.042 0.000 1.187 208 H CB 2.088 31.820 29.762 -0.049 0.000 1.597 208 H HN 0.408 nan 8.280 nan 0.000 0.524 209 V N 0.218 120.180 119.914 0.080 0.000 2.992 209 V HA 0.386 4.505 4.120 -0.000 0.000 0.250 209 V C 1.195 177.369 176.094 0.133 0.000 1.090 209 V CA 0.842 63.203 62.300 0.102 0.000 1.101 209 V CB -0.086 31.812 31.823 0.124 0.000 0.743 209 V HN 1.057 nan 8.190 nan 0.000 0.468 210 G N 0.713 109.562 108.800 0.081 0.000 2.338 210 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.115 210 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.115 210 G C -0.522 174.492 174.900 0.189 0.000 1.053 210 G CA -0.172 44.989 45.100 0.103 0.000 0.733 210 G HN 1.429 nan 8.290 nan 0.000 0.482 211 F N -1.261 118.737 119.950 0.080 0.000 2.645 211 F HA 0.868 5.395 4.527 -0.000 0.000 0.310 211 F C -0.713 175.161 175.800 0.123 0.000 1.102 211 F CA -2.162 55.890 58.000 0.087 0.000 0.952 211 F CB 1.261 40.314 39.000 0.089 0.000 1.326 211 F HN 0.017 nan 8.300 nan 0.000 0.456 212 I N 3.143 123.913 120.570 0.333 0.000 2.404 212 I HA 0.528 4.698 4.170 -0.000 0.000 0.293 212 I C -0.981 175.370 176.117 0.389 0.000 0.992 212 I CA -0.869 60.544 61.300 0.188 0.000 1.149 212 I CB 1.727 39.757 38.000 0.051 0.000 1.315 212 I HN 0.713 nan 8.210 nan 0.000 0.446 213 F N 4.621 124.681 119.950 0.183 0.000 2.620 213 F HA 0.824 5.351 4.527 -0.000 0.000 0.320 213 F C -0.962 174.887 175.800 0.082 0.000 1.069 213 F CA -1.030 57.076 58.000 0.177 0.000 0.953 213 F CB 1.693 40.868 39.000 0.292 0.000 1.322 213 F HN 0.293 nan 8.300 nan 0.000 0.479 214 K N 1.791 122.319 120.400 0.214 0.000 2.580 214 K HA 0.249 4.569 4.320 -0.000 0.000 0.258 214 K C -1.178 175.506 176.600 0.141 0.000 0.936 214 K CA -0.659 55.677 56.287 0.081 0.000 0.852 214 K CB 0.982 33.481 32.500 -0.001 0.000 1.329 214 K HN 0.865 nan 8.250 nan 0.000 0.430 215 N N 2.325 121.100 118.700 0.125 0.000 2.727 215 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 215 N C 0.413 175.983 175.510 0.099 0.000 1.048 215 N CA 1.742 54.847 53.050 0.091 0.000 0.714 215 N CB -1.332 37.182 38.487 0.045 0.000 0.959 215 N HN 1.131 nan 8.380 nan 0.000 0.544 216 G N -1.061 107.849 108.800 0.183 0.000 2.148 216 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.254 216 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.254 216 G C -0.070 174.857 174.900 0.044 0.000 0.981 216 G CA 0.890 46.034 45.100 0.073 0.000 0.670 216 G HN 0.695 nan 8.290 nan 0.000 0.528 217 K N -0.090 120.392 120.400 0.137 0.000 2.443 217 K HA 0.648 4.968 4.320 -0.000 0.000 0.252 217 K C -0.044 176.650 176.600 0.158 0.000 0.933 217 K CA -1.192 55.147 56.287 0.086 0.000 0.792 217 K CB 1.156 33.684 32.500 0.046 0.000 1.185 217 K HN 0.094 nan 8.250 nan 0.000 0.425 218 I N 3.830 124.446 120.570 0.076 0.000 2.452 218 I HA 0.014 4.184 4.170 -0.000 0.000 0.287 218 I C 1.406 177.574 176.117 0.085 0.000 1.079 218 I CA 0.139 61.490 61.300 0.084 0.000 1.387 218 I CB 1.339 39.241 38.000 -0.164 0.000 1.404 218 I HN 0.807 nan 8.210 nan 0.000 0.522 219 T N 0.112 114.744 114.554 0.130 0.000 3.018 219 T HA 0.196 4.546 4.350 -0.000 0.000 0.246 219 T C 0.545 175.286 174.700 0.069 0.000 1.026 219 T CA 0.278 62.426 62.100 0.080 0.000 1.081 219 T CB 0.210 69.120 68.868 0.070 0.000 0.970 219 T HN 0.603 nan 8.240 nan 0.000 0.475 220 S N 0.553 116.314 115.700 0.102 0.000 2.565 220 S HA 0.695 5.165 4.470 -0.000 0.000 0.269 220 S C -1.618 173.056 174.600 0.122 0.000 1.153 220 S CA -1.142 57.106 58.200 0.080 0.000 0.835 220 S CB 1.517 64.748 63.200 0.052 0.000 1.122 220 S HN 0.134 nan 8.310 nan 0.000 0.462 221 I N 2.388 123.010 120.570 0.086 0.000 2.354 221 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 221 I C -0.067 176.095 176.117 0.075 0.000 0.989 221 I CA -0.985 60.376 61.300 0.102 0.000 1.188 221 I CB 1.319 39.353 38.000 0.057 0.000 1.342 221 I HN 0.596 nan 8.210 nan 0.000 0.457 222 V N 6.294 126.259 119.914 0.084 0.000 2.583 222 V HA 0.153 4.273 4.120 -0.000 0.000 0.287 222 V C 0.838 176.953 176.094 0.034 0.000 1.051 222 V CA -0.848 61.476 62.300 0.041 0.000 1.010 222 V CB 0.835 32.668 31.823 0.016 0.000 0.988 222 V HN 0.665 nan 8.190 nan 0.000 0.478 223 K N 3.124 123.535 120.400 0.019 0.000 2.489 223 K HA -0.012 4.308 4.320 -0.000 0.000 0.278 223 K C 0.307 176.917 176.600 0.017 0.000 1.000 223 K CA 0.352 56.648 56.287 0.015 0.000 1.012 223 K CB 0.039 32.543 32.500 0.007 0.000 0.903 223 K HN 0.860 nan 8.250 nan 0.000 0.485 224 D N 0.707 121.119 120.400 0.019 0.000 3.076 224 D HA -0.165 4.475 4.640 -0.000 0.000 0.218 224 D C -0.226 176.091 176.300 0.028 0.000 1.156 224 D CA 1.507 55.519 54.000 0.019 0.000 0.921 224 D CB -1.361 39.447 40.800 0.014 0.000 1.113 224 D HN 0.613 nan 8.370 nan 0.000 0.418 225 S N -1.758 113.965 115.700 0.039 0.000 2.730 225 S HA 0.535 5.005 4.470 -0.000 0.000 0.284 225 S C 1.382 176.021 174.600 0.063 0.000 1.153 225 S CA 0.209 58.443 58.200 0.057 0.000 0.995 225 S CB 2.309 65.551 63.200 0.071 0.000 1.058 225 S HN 0.000 nan 8.310 nan 0.000 0.552 226 S N 0.580 116.330 115.700 0.082 0.000 2.382 226 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 226 S C 2.067 176.722 174.600 0.092 0.000 1.027 226 S CA 1.273 59.525 58.200 0.087 0.000 0.991 226 S CB -1.291 61.981 63.200 0.120 0.000 0.823 226 S HN 0.976 nan 8.310 nan 0.000 0.469 227 A N 1.454 124.348 122.820 0.124 0.000 1.908 227 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 227 A C 2.487 180.111 177.584 0.067 0.000 1.181 227 A CA 2.037 54.150 52.037 0.127 0.000 0.627 227 A CB -1.456 17.689 19.000 0.241 0.000 0.818 227 A HN 0.789 nan 8.150 nan 0.000 0.445 228 A N -0.575 122.282 122.820 0.062 0.000 1.873 228 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 228 A C 2.214 179.811 177.584 0.021 0.000 1.186 228 A CA 1.831 53.889 52.037 0.035 0.000 0.616 228 A CB -0.498 18.523 19.000 0.035 0.000 0.823 228 A HN 0.509 nan 8.150 nan 0.000 0.442 229 R N 0.005 120.521 120.500 0.025 0.000 2.103 229 R HA -0.114 4.226 4.340 -0.000 0.000 0.242 229 R C 1.383 177.688 176.300 0.009 0.000 1.142 229 R CA 1.856 57.964 56.100 0.014 0.000 0.960 229 R CB -0.214 30.094 30.300 0.014 0.000 0.858 229 R HN 0.562 nan 8.270 nan 0.000 0.439 230 N N -0.766 117.943 118.700 0.016 0.000 2.398 230 N HA 0.029 4.769 4.740 -0.000 0.000 0.188 230 N C 0.315 175.819 175.510 -0.009 0.000 1.122 230 N CA 0.964 54.020 53.050 0.009 0.000 0.866 230 N CB 1.074 39.577 38.487 0.026 0.000 0.970 230 N HN 0.448 nan 8.380 nan 0.000 0.462 231 G N 1.722 110.514 108.800 -0.013 0.000 2.221 231 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.265 231 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.265 231 G C 0.008 174.866 174.900 -0.070 0.000 1.041 231 G CA -0.009 45.072 45.100 -0.033 0.000 0.807 231 G HN 0.326 nan 8.290 nan 0.000 0.502 232 L N 0.014 121.192 121.223 -0.075 0.000 2.514 232 L HA 0.556 4.896 4.340 -0.000 0.000 0.280 232 L C 0.658 177.422 176.870 -0.177 0.000 1.223 232 L CA 0.278 55.028 54.840 -0.150 0.000 0.864 232 L CB 0.423 42.393 42.059 -0.148 0.000 1.118 232 L HN 0.232 nan 8.230 nan 0.000 0.494 233 L N 3.566 124.608 121.223 -0.302 0.000 2.330 233 L HA 0.578 4.918 4.340 -0.000 0.000 0.271 233 L C 0.570 177.296 176.870 -0.239 0.000 1.013 233 L CA -0.864 53.803 54.840 -0.288 0.000 0.816 233 L CB 1.698 43.500 42.059 -0.428 0.000 1.287 233 L HN 0.742 nan 8.230 nan 0.000 0.435 234 T N -2.538 111.976 114.554 -0.068 0.000 2.770 234 T HA 0.262 4.612 4.350 -0.000 0.000 0.281 234 T C 0.246 175.026 174.700 0.134 0.000 0.981 234 T CA -0.492 61.616 62.100 0.014 0.000 0.955 234 T CB 0.813 69.689 68.868 0.013 0.000 1.060 234 T HN 0.605 nan 8.240 nan 0.000 0.531 235 E N -0.328 119.907 120.200 0.058 0.000 2.328 235 E HA -0.181 4.169 4.350 -0.000 0.000 0.233 235 E C -0.993 175.571 176.600 -0.060 0.000 1.219 235 E CA 0.918 57.308 56.400 -0.016 0.000 0.717 235 E CB -2.132 27.525 29.700 -0.072 0.000 1.210 235 E HN 0.757 nan 8.360 nan 0.000 0.381 236 H N -0.746 118.243 119.070 -0.135 0.000 2.600 236 H HA 0.460 5.016 4.556 -0.000 0.000 0.357 236 H C -0.042 175.217 175.328 -0.116 0.000 1.106 236 H CA -0.882 55.080 56.048 -0.143 0.000 1.193 236 H CB 1.145 30.821 29.762 -0.142 0.000 1.594 236 H HN 0.073 nan 8.280 nan 0.000 0.526 237 N N 1.940 120.634 118.700 -0.009 0.000 2.530 237 N HA 0.257 4.997 4.740 -0.000 0.000 0.273 237 N C -0.433 175.056 175.510 -0.036 0.000 1.173 237 N CA -0.301 52.730 53.050 -0.031 0.000 0.967 237 N CB 1.178 39.641 38.487 -0.039 0.000 1.109 237 N HN 0.382 nan 8.380 nan 0.000 0.453 238 I N 1.659 122.173 120.570 -0.093 0.000 2.352 238 I HA 0.086 4.256 4.170 -0.000 0.000 0.290 238 I C 0.395 176.452 176.117 -0.099 0.000 1.036 238 I CA -0.435 60.799 61.300 -0.111 0.000 1.336 238 I CB 0.691 38.589 38.000 -0.171 0.000 1.407 238 I HN 0.751 nan 8.210 nan 0.000 0.497 239 C N 3.737 123.012 119.300 -0.041 0.000 2.464 239 C HA 0.241 4.701 4.460 -0.000 0.000 0.348 239 C C 0.752 175.739 174.990 -0.006 0.000 1.367 239 C CA -0.049 58.962 59.018 -0.011 0.000 2.012 239 C CB -0.520 27.280 27.740 0.101 0.000 2.434 239 C HN 0.702 nan 8.230 nan 0.000 0.536 240 E N -0.107 120.092 120.200 -0.002 0.000 2.331 240 E HA 0.581 4.931 4.350 -0.000 0.000 0.275 240 E C -1.522 175.072 176.600 -0.010 0.000 0.895 240 E CA -0.222 56.178 56.400 0.000 0.000 0.753 240 E CB 2.065 31.777 29.700 0.020 0.000 1.216 240 E HN 0.231 nan 8.360 nan 0.000 0.434 241 I N 2.565 123.128 120.570 -0.012 0.000 2.439 241 I HA 0.242 4.412 4.170 -0.000 0.000 0.285 241 I C -0.659 175.455 176.117 -0.005 0.000 1.021 241 I CA -0.853 60.441 61.300 -0.009 0.000 1.091 241 I CB 1.285 39.275 38.000 -0.017 0.000 1.242 241 I HN 0.495 nan 8.210 nan 0.000 0.439 242 N N 4.934 123.632 118.700 -0.003 0.000 2.705 242 N HA -0.194 4.546 4.740 -0.000 0.000 0.255 242 N C 0.920 176.430 175.510 0.000 0.000 1.008 242 N CA 1.413 54.461 53.050 -0.004 0.000 0.742 242 N CB -0.988 37.492 38.487 -0.011 0.000 0.906 242 N HN 1.137 nan 8.380 nan 0.000 0.541 243 G N -0.961 107.842 108.800 0.006 0.000 2.203 243 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.263 243 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.263 243 G C -0.118 174.789 174.900 0.011 0.000 1.012 243 G CA 0.743 45.849 45.100 0.011 0.000 0.749 243 G HN 0.750 nan 8.290 nan 0.000 0.512 244 Q N -0.273 119.531 119.800 0.006 0.000 2.333 244 Q HA 0.478 4.818 4.340 -0.000 0.000 0.268 244 Q C 0.113 176.114 176.000 0.002 0.000 1.007 244 Q CA -1.013 54.793 55.803 0.004 0.000 0.810 244 Q CB 0.678 29.415 28.738 -0.001 0.000 1.264 244 Q HN 0.250 nan 8.270 nan 0.000 0.452 245 N N 2.420 121.124 118.700 0.008 0.000 2.411 245 N HA -0.034 4.706 4.740 -0.000 0.000 0.261 245 N C 0.130 175.633 175.510 -0.012 0.000 1.248 245 N CA 0.398 53.452 53.050 0.006 0.000 0.885 245 N CB 1.201 39.700 38.487 0.020 0.000 1.062 245 N HN 0.477 nan 8.380 nan 0.000 0.471 246 V N 1.650 121.544 119.914 -0.032 0.000 3.432 246 V HA 0.386 4.506 4.120 -0.000 0.000 0.298 246 V C 0.625 176.673 176.094 -0.076 0.000 1.464 246 V CA -0.432 61.839 62.300 -0.049 0.000 1.046 246 V CB -0.200 31.584 31.823 -0.065 0.000 0.887 246 V HN 0.417 nan 8.190 nan 0.000 0.441 247 I N 3.182 123.690 120.570 -0.103 0.000 2.668 247 I HA 0.441 4.611 4.170 -0.000 0.000 0.285 247 I C 1.618 177.679 176.117 -0.093 0.000 1.168 247 I CA 1.859 63.054 61.300 -0.174 0.000 1.424 247 I CB -0.134 37.719 38.000 -0.244 0.000 1.377 247 I HN 0.579 nan 8.210 nan 0.000 0.560 248 G N 5.563 114.311 108.800 -0.087 0.000 2.175 248 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 248 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 248 G C 0.241 175.133 174.900 -0.014 0.000 0.982 248 G CA -0.317 44.763 45.100 -0.035 0.000 0.641 248 G HN 0.465 nan 8.290 nan 0.000 0.527 249 L N 0.224 121.437 121.223 -0.016 0.000 2.439 249 L HA 0.492 4.832 4.340 -0.000 0.000 0.259 249 L C 1.032 177.916 176.870 0.023 0.000 1.129 249 L CA -0.790 54.053 54.840 0.005 0.000 0.803 249 L CB 0.740 42.801 42.059 0.004 0.000 1.161 249 L HN 0.004 nan 8.230 nan 0.000 0.462 250 K N 0.527 120.948 120.400 0.035 0.000 2.168 250 K HA 0.051 4.371 4.320 -0.000 0.000 0.258 250 K C 0.282 176.937 176.600 0.093 0.000 1.010 250 K CA -0.713 55.605 56.287 0.051 0.000 0.929 250 K CB 0.831 33.354 32.500 0.038 0.000 0.998 250 K HN 0.459 nan 8.250 nan 0.000 0.479 251 D N 0.652 121.131 120.400 0.133 0.000 2.133 251 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 251 D C 1.820 178.256 176.300 0.227 0.000 0.997 251 D CA 1.808 55.968 54.000 0.265 0.000 0.840 251 D CB -0.194 40.711 40.800 0.175 0.000 0.947 251 D HN 0.562 nan 8.370 nan 0.000 0.452 252 S N 0.173 115.938 115.700 0.108 0.000 2.399 252 S HA -0.179 4.290 4.470 -0.000 0.000 0.231 252 S C 1.885 176.533 174.600 0.080 0.000 1.022 252 S CA 0.781 59.027 58.200 0.077 0.000 0.983 252 S CB -0.371 62.850 63.200 0.035 0.000 0.803 252 S HN 0.319 nan 8.310 nan 0.000 0.480 253 Q N 0.739 120.583 119.800 0.073 0.000 2.123 253 Q HA 0.126 4.466 4.340 -0.000 0.000 0.199 253 Q C 2.206 178.241 176.000 0.057 0.000 0.966 253 Q CA 1.340 57.174 55.803 0.052 0.000 0.845 253 Q CB -0.425 28.335 28.738 0.037 0.000 0.907 253 Q HN 0.591 nan 8.270 nan 0.000 0.439 254 I N 0.789 121.410 120.570 0.084 0.000 2.163 254 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 254 I C 2.422 178.592 176.117 0.088 0.000 1.085 254 I CA 1.108 62.436 61.300 0.047 0.000 1.347 254 I CB -0.394 37.596 38.000 -0.016 0.000 1.044 254 I HN 0.153 nan 8.210 nan 0.000 0.408 255 A N 0.251 123.199 122.820 0.214 0.000 1.933 255 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 255 A C 1.987 179.619 177.584 0.079 0.000 1.175 255 A CA 2.323 54.477 52.037 0.194 0.000 0.628 255 A CB -0.701 18.417 19.000 0.197 0.000 0.814 255 A HN 0.493 nan 8.150 nan 0.000 0.444 256 D N -0.287 120.147 120.400 0.056 0.000 2.123 256 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 256 D C 1.702 178.010 176.300 0.012 0.000 0.976 256 D CA 1.159 55.174 54.000 0.025 0.000 0.831 256 D CB -0.229 40.583 40.800 0.021 0.000 0.974 256 D HN 0.465 nan 8.370 nan 0.000 0.469 257 I N 0.158 120.736 120.570 0.013 0.000 2.208 257 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 257 I C 2.340 178.453 176.117 -0.008 0.000 1.097 257 I CA 0.757 62.057 61.300 -0.000 0.000 1.363 257 I CB -0.263 37.734 38.000 -0.005 0.000 1.051 257 I HN 0.147 nan 8.210 nan 0.000 0.413 258 L N -0.167 121.053 121.223 -0.005 0.000 2.079 258 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 258 L C 2.640 179.494 176.870 -0.027 0.000 1.081 258 L CA 1.226 56.057 54.840 -0.016 0.000 0.752 258 L CB -0.482 41.570 42.059 -0.012 0.000 0.896 258 L HN 0.178 nan 8.230 nan 0.000 0.433 259 S N -1.080 114.607 115.700 -0.021 0.000 2.399 259 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 259 S C 1.758 176.338 174.600 -0.034 0.000 1.022 259 S CA 1.736 59.915 58.200 -0.035 0.000 0.983 259 S CB -0.241 62.945 63.200 -0.025 0.000 0.803 259 S HN 0.648 nan 8.310 nan 0.000 0.480 260 T N -1.156 113.384 114.554 -0.024 0.000 3.105 260 T HA 0.338 4.688 4.350 -0.000 0.000 0.253 260 T C 0.610 175.296 174.700 -0.024 0.000 1.047 260 T CA -0.332 61.755 62.100 -0.022 0.000 0.944 260 T CB 0.212 69.072 68.868 -0.014 0.000 1.016 260 T HN 0.019 nan 8.240 nan 0.000 0.544 261 S N 0.637 116.321 115.700 -0.028 0.000 2.652 261 S HA 0.676 5.146 4.470 -0.000 0.000 0.267 261 S C 1.228 175.804 174.600 -0.042 0.000 1.201 261 S CA -0.434 57.747 58.200 -0.032 0.000 0.996 261 S CB 0.511 63.693 63.200 -0.030 0.000 1.054 261 S HN 0.633 nan 8.310 nan 0.000 0.561 262 G N 0.337 109.106 108.800 -0.052 0.000 2.582 262 G HA2 0.284 4.244 3.960 -0.000 0.000 0.232 262 G HA3 0.284 4.244 3.960 -0.000 0.000 0.232 262 G C 1.093 175.948 174.900 -0.074 0.000 1.458 262 G CA 0.250 45.314 45.100 -0.060 0.000 1.062 262 G HN 0.694 nan 8.290 nan 0.000 0.566 263 T N -2.041 112.462 114.554 -0.085 0.000 2.951 263 T HA 0.001 4.351 4.350 -0.000 0.000 0.268 263 T C 0.870 175.441 174.700 -0.216 0.000 1.073 263 T CA 0.503 62.541 62.100 -0.102 0.000 1.134 263 T CB -0.105 68.725 68.868 -0.063 0.000 0.884 263 T HN 0.140 nan 8.240 nan 0.000 0.479 264 V N 2.400 122.138 119.914 -0.293 0.000 2.348 264 V HA 0.454 4.574 4.120 -0.000 0.000 0.270 264 V C -0.268 175.708 176.094 -0.196 0.000 1.037 264 V CA -0.846 61.188 62.300 -0.443 0.000 0.872 264 V CB 1.207 32.791 31.823 -0.397 0.000 1.002 264 V HN 0.196 nan 8.190 nan 0.000 0.464 265 V N 4.491 124.327 119.914 -0.130 0.000 2.378 265 V HA 0.353 4.473 4.120 -0.000 0.000 0.288 265 V C 0.338 176.429 176.094 -0.005 0.000 1.016 265 V CA -0.203 62.073 62.300 -0.040 0.000 0.840 265 V CB 2.195 34.016 31.823 -0.004 0.000 0.994 265 V HN 0.920 nan 8.190 nan 0.000 0.431 266 T N 7.255 121.806 114.554 -0.004 0.000 2.738 266 T HA 0.544 4.894 4.350 -0.000 0.000 0.298 266 T C -0.136 174.571 174.700 0.012 0.000 0.962 266 T CA 0.018 62.124 62.100 0.010 0.000 0.972 266 T CB 0.264 69.136 68.868 0.006 0.000 0.928 266 T HN 0.628 nan 8.240 nan 0.000 0.474 267 I N 0.710 121.288 120.570 0.013 0.000 2.493 267 I HA 0.711 4.881 4.170 -0.000 0.000 0.298 267 I C -0.324 175.787 176.117 -0.010 0.000 0.998 267 I CA -0.442 60.857 61.300 -0.003 0.000 1.137 267 I CB 2.017 40.012 38.000 -0.008 0.000 1.310 267 I HN 0.253 nan 8.210 nan 0.000 0.445 268 T N 7.704 122.256 114.554 -0.003 0.000 2.794 268 T HA 0.677 5.027 4.350 -0.000 0.000 0.280 268 T C -0.209 174.503 174.700 0.019 0.000 0.987 268 T CA -0.373 61.740 62.100 0.021 0.000 0.993 268 T CB 0.855 69.747 68.868 0.040 0.000 0.939 268 T HN 0.610 nan 8.240 nan 0.000 0.449 269 I N 0.333 120.930 120.570 0.045 0.000 2.969 269 I HA 0.806 4.976 4.170 -0.000 0.000 0.307 269 I C -1.257 174.960 176.117 0.166 0.000 1.149 269 I CA -1.350 59.995 61.300 0.076 0.000 1.008 269 I CB 2.559 40.565 38.000 0.011 0.000 1.232 269 I HN 0.537 nan 8.210 nan 0.000 0.435 270 M N 3.710 123.420 119.600 0.183 0.000 2.484 270 M HA 0.558 5.038 4.480 -0.000 0.000 0.289 270 M C -2.788 173.412 176.300 -0.168 0.000 1.206 270 M CA -1.806 53.572 55.300 0.131 0.000 0.892 270 M CB 3.211 35.923 32.600 0.187 0.000 1.712 270 M HN 0.379 nan 8.290 nan 0.000 0.462 271 P HA 0.090 nan 4.420 nan 0.000 0.266 271 P C -1.245 175.526 177.300 -0.882 0.000 1.193 271 P CA -0.048 62.396 63.100 -1.093 0.000 0.770 271 P CB 0.241 31.289 31.700 -1.086 0.000 0.836 272 A N 2.734 125.075 122.820 -0.798 0.000 2.388 272 A HA 0.616 4.936 4.320 -0.000 0.000 0.257 272 A C -0.498 176.613 177.584 -0.789 0.000 1.095 272 A CA 0.203 51.929 52.037 -0.518 0.000 0.791 272 A CB -0.416 18.416 19.000 -0.280 0.000 1.029 272 A HN 0.412 nan 8.150 nan 0.000 0.489 273 F N 0.000 119.851 119.950 -0.164 0.000 2.286 273 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 273 F CA 0.000 57.900 58.000 -0.166 0.000 1.383 273 F CB 0.000 38.845 39.000 -0.259 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574