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 2hbr_1_A DATA FIRST_RESID 125 DATA SEQUENCE TSSGSEGNVK LCSLEEAQRI XXXXXAEIYP IMDKSSRTRL ALIICNEEFD DATA SEQUENCE SIPRRTGAEV DITGMTMLLQ NLGYSVDVKK NLTASDMTTE LEAFAHRPEH DATA SEQUENCE KTSDSTFLVF MSHGIREGIC GKKHSEQVPD ILQLNAIFNM LNTKNCPSLK DATA SEQUENCE DKPKVIIIQA CAGDSPGVVW FKD 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 125 T HA 0.000 nan 4.350 nan 0.000 0.228 125 T C 0.000 174.698 174.700 -0.003 0.000 1.109 125 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 125 T CB 0.000 68.867 68.868 -0.003 0.000 0.612 126 S N 1.568 117.265 115.700 -0.004 0.000 2.527 126 S HA 0.037 4.507 4.470 0.000 0.000 0.222 126 S C 2.043 176.640 174.600 -0.006 0.000 0.985 126 S CA 1.068 59.265 58.200 -0.005 0.000 0.921 126 S CB -0.345 62.852 63.200 -0.005 0.000 0.772 126 S HN 1.068 nan 8.310 nan 0.000 0.529 127 S N 1.016 116.713 115.700 -0.005 0.000 2.481 127 S HA 0.254 4.724 4.470 0.000 0.000 0.231 127 S C 1.204 175.800 174.600 -0.006 0.000 0.996 127 S CA 0.130 58.326 58.200 -0.006 0.000 0.942 127 S CB -0.900 62.297 63.200 -0.005 0.000 0.768 127 S HN 0.656 nan 8.310 nan 0.000 0.520 128 G N 1.302 110.098 108.800 -0.006 0.000 2.588 128 G HA2 0.372 4.332 3.960 0.000 0.000 0.278 128 G HA3 0.372 4.332 3.960 0.000 0.000 0.278 128 G C 0.926 175.822 174.900 -0.008 0.000 1.307 128 G CA -0.017 45.079 45.100 -0.007 0.000 1.016 128 G HN 0.443 nan 8.290 nan 0.000 0.503 129 S N -1.308 114.387 115.700 -0.009 0.000 2.428 129 S HA -0.064 4.406 4.470 0.000 0.000 0.230 129 S C 1.590 176.184 174.600 -0.010 0.000 1.014 129 S CA 1.547 59.741 58.200 -0.010 0.000 0.957 129 S CB -0.077 63.116 63.200 -0.012 0.000 0.784 129 S HN 0.559 nan 8.310 nan 0.000 0.499 130 E N 1.393 121.588 120.200 -0.008 0.000 2.478 130 E HA 0.363 4.713 4.350 0.000 0.000 0.194 130 E C 1.615 178.210 176.600 -0.009 0.000 1.045 130 E CA 0.390 56.785 56.400 -0.007 0.000 0.868 130 E CB -0.334 29.363 29.700 -0.005 0.000 0.885 130 E HN 0.579 nan 8.360 nan 0.000 0.505 131 G N 1.988 110.783 108.800 -0.009 0.000 2.665 131 G HA2 -0.445 3.515 3.960 0.000 0.000 0.326 131 G HA3 -0.445 3.515 3.960 0.000 0.000 0.326 131 G C 0.861 175.757 174.900 -0.008 0.000 1.231 131 G CA 0.634 45.728 45.100 -0.009 0.000 0.992 131 G HN 0.331 nan 8.290 nan 0.000 0.549 132 N N 0.637 119.332 118.700 -0.010 0.000 2.336 132 N HA 0.151 4.891 4.740 0.000 0.000 0.189 132 N C 0.679 176.185 175.510 -0.007 0.000 1.113 132 N CA 0.626 53.671 53.050 -0.008 0.000 0.858 132 N CB 0.499 38.980 38.487 -0.009 0.000 0.970 132 N HN 0.372 nan 8.380 nan 0.000 0.471 133 V N 2.101 122.011 119.914 -0.008 0.000 2.470 133 V HA 0.022 4.142 4.120 0.000 0.000 0.276 133 V C 0.964 177.058 176.094 0.000 0.000 1.040 133 V CA -0.511 61.786 62.300 -0.005 0.000 1.008 133 V CB 0.628 32.447 31.823 -0.007 0.000 0.990 133 V HN 0.028 nan 8.190 nan 0.000 0.477 134 K N 3.871 124.273 120.400 0.003 0.000 2.484 134 K HA 0.136 4.456 4.320 0.000 0.000 0.280 134 K C -0.434 176.171 176.600 0.008 0.000 1.013 134 K CA -0.416 55.874 56.287 0.006 0.000 1.029 134 K CB 0.343 32.847 32.500 0.007 0.000 0.902 134 K HN 0.403 nan 8.250 nan 0.000 0.481 135 L N 3.764 124.991 121.223 0.007 0.000 2.397 135 L HA 0.078 4.418 4.340 0.000 0.000 0.271 135 L C -0.052 176.824 176.870 0.011 0.000 1.148 135 L CA 0.129 54.974 54.840 0.008 0.000 0.825 135 L CB 1.015 43.077 42.059 0.005 0.000 1.117 135 L HN 0.665 nan 8.230 nan 0.000 0.456 136 C N 3.870 123.178 119.300 0.014 0.000 2.281 136 C HA 0.561 5.021 4.460 0.000 0.000 0.336 136 C C 0.901 175.898 174.990 0.012 0.000 1.217 136 C CA -0.805 58.222 59.018 0.016 0.000 1.730 136 C CB -1.044 26.709 27.740 0.022 0.000 2.338 136 C HN 0.907 nan 8.230 nan 0.000 0.521 137 S N 5.182 120.889 115.700 0.011 0.000 2.608 137 S HA 0.267 4.737 4.470 0.000 0.000 0.261 137 S C 1.018 175.623 174.600 0.009 0.000 1.314 137 S CA -0.457 57.748 58.200 0.009 0.000 0.992 137 S CB 0.572 63.777 63.200 0.007 0.000 0.935 137 S HN 0.770 nan 8.310 nan 0.000 0.564 138 L N 0.522 121.749 121.223 0.007 0.000 2.083 138 L HA -0.053 4.287 4.340 0.000 0.000 0.209 138 L C 2.810 179.684 176.870 0.008 0.000 1.083 138 L CA 1.579 56.423 54.840 0.007 0.000 0.752 138 L CB -0.542 41.520 42.059 0.005 0.000 0.899 138 L HN 0.767 nan 8.230 nan 0.000 0.433 139 E N -0.353 119.851 120.200 0.007 0.000 2.152 139 E HA -0.195 4.155 4.350 0.000 0.000 0.192 139 E C 2.086 178.692 176.600 0.009 0.000 0.983 139 E CA 0.833 57.237 56.400 0.007 0.000 0.818 139 E CB 0.129 29.832 29.700 0.006 0.000 0.758 139 E HN 0.420 nan 8.360 nan 0.000 0.467 140 E N -0.189 120.017 120.200 0.010 0.000 2.107 140 E HA -0.109 4.241 4.350 0.000 0.000 0.191 140 E C 1.918 178.527 176.600 0.015 0.000 0.982 140 E CA 0.855 57.263 56.400 0.012 0.000 0.809 140 E CB -0.022 29.686 29.700 0.013 0.000 0.756 140 E HN 0.257 nan 8.360 nan 0.000 0.459 141 A N 0.806 123.635 122.820 0.015 0.000 1.930 141 A HA -0.177 4.143 4.320 0.000 0.000 0.217 141 A C 2.070 179.663 177.584 0.015 0.000 1.175 141 A CA 1.006 53.053 52.037 0.017 0.000 0.627 141 A CB -0.175 18.835 19.000 0.016 0.000 0.815 141 A HN 0.101 nan 8.150 nan 0.000 0.443 142 Q N -0.844 118.963 119.800 0.012 0.000 2.172 142 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 142 Q C 2.207 178.213 176.000 0.009 0.000 0.964 142 Q CA 0.632 56.440 55.803 0.009 0.000 0.855 142 Q CB -0.258 28.484 28.738 0.007 0.000 0.918 142 Q HN 0.570 nan 8.270 nan 0.000 0.444 143 R N 0.482 120.988 120.500 0.010 0.000 2.115 143 R HA 0.006 4.346 4.340 0.000 0.000 0.230 143 R C 1.003 177.309 176.300 0.011 0.000 1.111 143 R CA 0.363 56.469 56.100 0.009 0.000 0.976 143 R CB -0.139 30.167 30.300 0.010 0.000 0.870 143 R HN 0.172 nan 8.270 nan 0.000 0.445 151 E N -0.268 119.890 120.200 -0.069 0.000 2.583 151 E HA 0.350 4.700 4.350 0.000 0.000 0.213 151 E C -0.776 175.751 176.600 -0.122 0.000 0.989 151 E CA 0.125 56.469 56.400 -0.093 0.000 0.991 151 E CB 0.838 30.503 29.700 -0.057 0.000 1.040 151 E HN 0.643 nan 8.360 nan 0.000 0.481 152 I N 0.476 120.982 120.570 -0.106 0.000 2.530 152 I HA 0.210 4.380 4.170 0.000 0.000 0.297 152 I C -0.448 175.611 176.117 -0.096 0.000 1.011 152 I CA -1.034 60.223 61.300 -0.072 0.000 1.107 152 I CB 1.089 39.092 38.000 0.005 0.000 1.285 152 I HN -0.136 nan 8.210 nan 0.000 0.436 153 Y N 5.699 126.010 120.300 0.019 0.000 2.544 153 Y HA 0.169 4.719 4.550 0.000 0.000 0.330 153 Y C -1.634 174.279 175.900 0.021 0.000 1.136 153 Y CA -1.448 56.664 58.100 0.019 0.000 1.417 153 Y CB -0.223 38.252 38.460 0.024 0.000 1.229 153 Y HN 0.323 nan 8.280 nan 0.000 0.532 154 P HA 0.090 nan 4.420 nan 0.000 0.268 154 P C -0.647 176.712 177.300 0.099 0.000 1.205 154 P CA 0.125 63.285 63.100 0.101 0.000 0.771 154 P CB 1.004 32.748 31.700 0.074 0.000 0.858 155 I N 3.236 123.846 120.570 0.066 0.000 2.377 155 I HA 0.321 4.491 4.170 0.000 0.000 0.293 155 I C 1.021 177.154 176.117 0.026 0.000 0.987 155 I CA -0.935 60.393 61.300 0.047 0.000 1.185 155 I CB 1.174 39.200 38.000 0.042 0.000 1.341 155 I HN 0.353 nan 8.210 nan 0.000 0.455 156 M N 3.545 123.153 119.600 0.013 0.000 2.202 156 M HA 0.101 4.582 4.480 0.000 0.000 0.316 156 M C 0.543 176.838 176.300 -0.007 0.000 1.138 156 M CA -0.058 55.244 55.300 0.002 0.000 1.151 156 M CB 0.350 32.947 32.600 -0.004 0.000 1.422 156 M HN 0.428 nan 8.290 nan 0.000 0.471 157 D N 1.771 122.166 120.400 -0.008 0.000 2.450 157 D HA -0.045 4.595 4.640 0.000 0.000 0.247 157 D C 0.602 176.890 176.300 -0.021 0.000 1.162 157 D CA 0.499 54.492 54.000 -0.011 0.000 0.879 157 D CB 0.853 41.648 40.800 -0.009 0.000 1.163 157 D HN 0.510 nan 8.370 nan 0.000 0.472 158 K N 1.808 122.195 120.400 -0.023 0.000 2.152 158 K HA -0.170 4.150 4.320 0.000 0.000 0.206 158 K C 1.916 178.497 176.600 -0.031 0.000 1.048 158 K CA 1.394 57.662 56.287 -0.032 0.000 0.933 158 K CB 0.111 32.595 32.500 -0.028 0.000 0.721 158 K HN 0.446 nan 8.250 nan 0.000 0.447 159 S N -0.215 115.471 115.700 -0.023 0.000 2.383 159 S HA -0.115 4.355 4.470 0.000 0.000 0.227 159 S C 1.964 176.551 174.600 -0.022 0.000 1.026 159 S CA 1.427 59.615 58.200 -0.020 0.000 0.981 159 S CB -0.133 63.058 63.200 -0.015 0.000 0.818 159 S HN 0.386 nan 8.310 nan 0.000 0.472 160 S N 1.676 117.363 115.700 -0.022 0.000 2.497 160 S HA 0.181 4.651 4.470 0.000 0.000 0.218 160 S C 0.825 175.409 174.600 -0.026 0.000 1.023 160 S CA -0.741 57.446 58.200 -0.021 0.000 0.913 160 S CB -0.515 62.675 63.200 -0.016 0.000 0.800 160 S HN 0.741 nan 8.310 nan 0.000 0.505 161 R N 2.079 122.559 120.500 -0.033 0.000 2.643 161 R HA 0.347 4.687 4.340 0.000 0.000 0.270 161 R C -0.744 175.525 176.300 -0.051 0.000 1.061 161 R CA 0.433 56.509 56.100 -0.041 0.000 1.107 161 R CB -0.218 30.051 30.300 -0.051 0.000 0.999 161 R HN 0.167 nan 8.270 nan 0.000 0.460 162 T N 0.669 115.194 114.554 -0.048 0.000 3.390 162 T HA 0.295 4.646 4.350 0.000 0.000 0.351 162 T C -0.022 174.650 174.700 -0.046 0.000 1.759 162 T CA -0.914 61.155 62.100 -0.051 0.000 1.561 162 T CB 0.220 69.056 68.868 -0.052 0.000 1.011 162 T HN 0.550 nan 8.240 nan 0.000 0.689 163 R N 1.335 121.790 120.500 -0.074 0.000 2.489 163 R HA 0.475 4.815 4.340 0.000 0.000 0.287 163 R C -0.778 175.594 176.300 0.119 0.000 1.053 163 R CA -0.464 55.601 56.100 -0.058 0.000 1.036 163 R CB 0.421 30.450 30.300 -0.452 0.000 0.966 163 R HN 0.358 nan 8.270 nan 0.000 0.432 164 L N 1.906 123.316 121.223 0.312 0.000 2.354 164 L HA 0.678 5.018 4.340 0.000 0.000 0.269 164 L C -0.813 176.432 176.870 0.626 0.000 1.005 164 L CA -0.230 54.827 54.840 0.361 0.000 0.819 164 L CB 2.097 44.183 42.059 0.046 0.000 1.311 164 L HN 0.792 nan 8.230 nan 0.000 0.423 165 A N 2.913 126.030 122.820 0.495 0.000 2.515 165 A HA 0.826 5.146 4.320 0.000 0.000 0.298 165 A C -2.063 175.506 177.584 -0.026 0.000 1.059 165 A CA -0.457 51.738 52.037 0.263 0.000 0.698 165 A CB 1.693 20.728 19.000 0.059 0.000 1.289 165 A HN 0.572 nan 8.150 nan 0.000 0.404 166 L N 1.947 122.910 121.223 -0.433 0.000 2.362 166 L HA 0.798 5.138 4.340 0.000 0.000 0.275 166 L C -1.377 175.209 176.870 -0.475 0.000 0.998 166 L CA -0.307 54.155 54.840 -0.630 0.000 0.820 166 L CB 1.347 42.619 42.059 -1.312 0.000 1.270 166 L HN 0.597 nan 8.230 nan 0.000 0.415 167 I N 6.161 126.519 120.570 -0.354 0.000 2.389 167 I HA 0.423 4.593 4.170 0.000 0.000 0.288 167 I C -0.745 175.183 176.117 -0.316 0.000 0.999 167 I CA -0.378 60.728 61.300 -0.322 0.000 1.129 167 I CB 1.703 39.584 38.000 -0.199 0.000 1.288 167 I HN 0.497 nan 8.210 nan 0.000 0.444 168 I N 6.231 126.566 120.570 -0.392 0.000 2.355 168 I HA 0.313 4.483 4.170 0.000 0.000 0.288 168 I C -0.615 175.419 176.117 -0.138 0.000 0.999 168 I CA -0.392 60.754 61.300 -0.256 0.000 1.163 168 I CB 1.602 39.440 38.000 -0.270 0.000 1.316 168 I HN 0.540 nan 8.210 nan 0.000 0.454 169 C N 6.438 125.680 119.300 -0.097 0.000 2.396 169 C HA 0.454 4.914 4.460 0.000 0.000 0.321 169 C C -0.405 174.541 174.990 -0.074 0.000 1.233 169 C CA -0.581 58.401 59.018 -0.060 0.000 1.440 169 C CB 0.323 28.024 27.740 -0.065 0.000 2.110 169 C HN 0.797 nan 8.230 nan 0.000 0.473 170 N N 3.980 122.647 118.700 -0.054 0.000 2.469 170 N HA 0.212 4.952 4.740 0.000 0.000 0.253 170 N C 0.424 175.812 175.510 -0.204 0.000 0.970 170 N CA -0.133 52.793 53.050 -0.208 0.000 0.940 170 N CB 1.511 39.881 38.487 -0.195 0.000 1.128 170 N HN 0.873 nan 8.380 nan 0.000 0.503 171 E N 2.175 122.218 120.200 -0.261 0.000 2.228 171 E HA 0.047 4.397 4.350 0.000 0.000 0.197 171 E C -0.362 176.180 176.600 -0.095 0.000 0.909 171 E CA 0.385 56.734 56.400 -0.084 0.000 0.911 171 E CB 0.487 30.157 29.700 -0.051 0.000 0.887 171 E HN 0.419 nan 8.360 nan 0.000 0.481 172 E N -0.028 120.017 120.200 -0.258 0.000 2.174 172 E HA 0.336 4.686 4.350 0.000 0.000 0.282 172 E C -1.361 175.025 176.600 -0.356 0.000 0.992 172 E CA -0.247 56.064 56.400 -0.149 0.000 0.803 172 E CB 0.910 30.558 29.700 -0.086 0.000 1.090 172 E HN 0.029 nan 8.360 nan 0.000 0.396 173 F N 0.960 120.951 119.950 0.068 0.000 2.618 173 F HA 0.304 4.831 4.527 0.000 0.000 0.332 173 F C 0.949 176.781 175.800 0.054 0.000 1.061 173 F CA -0.739 57.308 58.000 0.078 0.000 0.974 173 F CB 1.387 40.460 39.000 0.122 0.000 1.310 173 F HN 0.367 nan 8.300 nan 0.000 0.491 174 D N -0.590 119.966 120.400 0.259 0.000 2.201 174 D HA -0.000 4.640 4.640 0.000 0.000 0.209 174 D C 1.502 177.869 176.300 0.112 0.000 0.961 174 D CA 1.282 55.365 54.000 0.139 0.000 0.861 174 D CB 0.136 40.996 40.800 0.101 0.000 0.997 174 D HN 0.343 nan 8.370 nan 0.000 0.486 175 S N -0.532 115.236 115.700 0.113 0.000 2.731 175 S HA 0.254 4.724 4.470 0.000 0.000 0.244 175 S C 0.836 175.438 174.600 0.003 0.000 1.084 175 S CA -0.334 57.888 58.200 0.036 0.000 0.877 175 S CB 0.938 64.129 63.200 -0.015 0.000 0.798 175 S HN 0.060 nan 8.310 nan 0.000 0.496 176 I N 3.426 123.984 120.570 -0.021 0.000 2.529 176 I HA 0.270 4.440 4.170 0.000 0.000 0.284 176 I C -2.576 173.506 176.117 -0.058 0.000 1.082 176 I CA -2.258 58.928 61.300 -0.189 0.000 1.406 176 I CB -0.139 37.545 38.000 -0.527 0.000 1.405 176 I HN -0.058 nan 8.210 nan 0.000 0.548 177 P HA -0.025 nan 4.420 nan 0.000 0.267 177 P C -0.223 177.218 177.300 0.234 0.000 1.201 177 P CA -0.226 62.918 63.100 0.074 0.000 0.775 177 P CB 0.411 32.132 31.700 0.034 0.000 0.854 178 R N 2.860 123.491 120.500 0.217 0.000 2.623 178 R HA 0.019 4.360 4.340 0.000 0.000 0.271 178 R C 0.214 176.645 176.300 0.218 0.000 1.043 178 R CA 0.221 56.469 56.100 0.247 0.000 1.083 178 R CB 0.248 30.635 30.300 0.145 0.000 0.974 178 R HN 0.428 nan 8.270 nan 0.000 0.436 179 R N 3.129 123.756 120.500 0.212 0.000 3.235 179 R HA 0.095 4.435 4.340 0.000 0.000 0.232 179 R C -0.363 175.968 176.300 0.052 0.000 1.475 179 R CA -0.089 56.060 56.100 0.083 0.000 1.405 179 R CB 0.381 30.697 30.300 0.027 0.000 1.266 179 R HN 0.525 nan 8.270 nan 0.000 0.650 180 T N 0.337 114.922 114.554 0.052 0.000 2.888 180 T HA 0.188 4.538 4.350 0.000 0.000 0.301 180 T C 1.390 176.101 174.700 0.018 0.000 1.001 180 T CA 0.880 63.000 62.100 0.034 0.000 1.147 180 T CB 1.155 70.044 68.868 0.035 0.000 0.931 180 T HN 0.829 nan 8.240 nan 0.000 0.541 181 G N 1.654 110.460 108.800 0.010 0.000 2.176 181 G HA2 -0.184 3.777 3.960 0.000 0.000 0.232 181 G HA3 -0.184 3.777 3.960 0.000 0.000 0.232 181 G C 1.068 175.966 174.900 -0.005 0.000 0.986 181 G CA 0.149 45.251 45.100 0.002 0.000 0.643 181 G HN 1.012 nan 8.290 nan 0.000 0.522 182 A N 0.063 122.880 122.820 -0.005 0.000 1.969 182 A HA 0.225 4.545 4.320 0.000 0.000 0.218 182 A C 1.912 179.485 177.584 -0.019 0.000 1.169 182 A CA 2.303 54.332 52.037 -0.013 0.000 0.635 182 A CB -0.260 18.733 19.000 -0.012 0.000 0.810 182 A HN 0.527 nan 8.150 nan 0.000 0.445 183 E N -0.286 119.904 120.200 -0.016 0.000 2.150 183 E HA -0.085 4.265 4.350 0.000 0.000 0.193 183 E C 1.840 178.428 176.600 -0.020 0.000 0.985 183 E CA 1.108 57.496 56.400 -0.020 0.000 0.814 183 E CB -0.257 29.433 29.700 -0.015 0.000 0.752 183 E HN 0.317 nan 8.360 nan 0.000 0.466 184 V N 1.168 121.072 119.914 -0.016 0.000 2.427 184 V HA -0.210 3.910 4.120 0.000 0.000 0.248 184 V C 1.527 177.609 176.094 -0.020 0.000 1.051 184 V CA 1.931 64.221 62.300 -0.016 0.000 1.048 184 V CB -0.416 31.401 31.823 -0.011 0.000 0.666 184 V HN 0.251 nan 8.190 nan 0.000 0.456 185 D N 0.074 120.461 120.400 -0.021 0.000 2.144 185 D HA -0.082 4.558 4.640 0.000 0.000 0.200 185 D C 2.100 178.378 176.300 -0.036 0.000 0.978 185 D CA 1.228 55.213 54.000 -0.026 0.000 0.833 185 D CB -0.063 40.723 40.800 -0.023 0.000 0.961 185 D HN 0.391 nan 8.370 nan 0.000 0.470 186 I N 1.014 121.561 120.570 -0.038 0.000 2.142 186 I HA -0.244 3.926 4.170 0.000 0.000 0.240 186 I C 2.391 178.481 176.117 -0.045 0.000 1.078 186 I CA 1.111 62.382 61.300 -0.048 0.000 1.343 186 I CB -0.396 37.576 38.000 -0.047 0.000 1.046 186 I HN -0.043 nan 8.210 nan 0.000 0.405 187 T N 0.428 114.961 114.554 -0.036 0.000 2.684 187 T HA -0.164 4.186 4.350 0.000 0.000 0.267 187 T C 1.899 176.577 174.700 -0.036 0.000 1.036 187 T CA 1.628 63.708 62.100 -0.032 0.000 1.148 187 T CB -0.868 67.985 68.868 -0.025 0.000 0.863 187 T HN 0.598 nan 8.240 nan 0.000 0.436 188 G N 1.481 110.260 108.800 -0.035 0.000 2.433 188 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 188 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 188 G C 1.538 176.408 174.900 -0.051 0.000 1.186 188 G CA 0.764 45.842 45.100 -0.037 0.000 0.779 188 G HN 0.270 nan 8.290 nan 0.000 0.543 189 M N 0.801 120.365 119.600 -0.059 0.000 2.175 189 M HA -0.011 4.469 4.480 0.000 0.000 0.264 189 M C 2.708 178.951 176.300 -0.095 0.000 1.063 189 M CA 1.270 56.520 55.300 -0.083 0.000 1.119 189 M CB -1.555 30.996 32.600 -0.082 0.000 1.377 189 M HN 0.163 nan 8.290 nan 0.000 0.415 190 T N 0.739 115.248 114.554 -0.075 0.000 2.708 190 T HA -0.119 4.231 4.350 0.000 0.000 0.266 190 T C 1.882 176.549 174.700 -0.054 0.000 1.037 190 T CA 1.178 63.239 62.100 -0.065 0.000 1.146 190 T CB -0.040 68.796 68.868 -0.052 0.000 0.865 190 T HN 0.172 nan 8.240 nan 0.000 0.435 191 M N 0.669 120.240 119.600 -0.048 0.000 2.175 191 M HA 0.099 4.579 4.480 0.000 0.000 0.264 191 M C 2.277 178.549 176.300 -0.047 0.000 1.063 191 M CA 1.003 56.279 55.300 -0.039 0.000 1.119 191 M CB -1.457 31.124 32.600 -0.032 0.000 1.377 191 M HN 0.218 nan 8.290 nan 0.000 0.415 192 L N 0.251 121.433 121.223 -0.068 0.000 2.027 192 L HA -0.112 4.228 4.340 0.000 0.000 0.206 192 L C 2.127 178.926 176.870 -0.118 0.000 1.074 192 L CA 1.598 56.385 54.840 -0.088 0.000 0.745 192 L CB -0.584 41.411 42.059 -0.107 0.000 0.898 192 L HN 0.209 nan 8.230 nan 0.000 0.433 193 L N -0.951 120.179 121.223 -0.156 0.000 2.141 193 L HA -0.191 4.150 4.340 0.000 0.000 0.209 193 L C 2.648 179.532 176.870 0.024 0.000 1.094 193 L CA 1.178 55.908 54.840 -0.184 0.000 0.763 193 L CB -0.563 41.345 42.059 -0.252 0.000 0.908 193 L HN 0.421 nan 8.230 nan 0.000 0.437 194 Q N -0.242 119.563 119.800 0.008 0.000 2.079 194 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 194 Q C 1.970 177.981 176.000 0.018 0.000 0.974 194 Q CA 1.171 56.992 55.803 0.030 0.000 0.840 194 Q CB -0.056 28.685 28.738 0.005 0.000 0.898 194 Q HN 0.497 nan 8.270 nan 0.000 0.430 195 N N 0.685 119.383 118.700 -0.002 0.000 2.205 195 N HA -0.122 4.618 4.740 0.000 0.000 0.186 195 N C 1.415 176.929 175.510 0.006 0.000 1.015 195 N CA 1.019 54.066 53.050 -0.006 0.000 0.862 195 N CB -0.057 38.419 38.487 -0.019 0.000 0.986 195 N HN 0.245 nan 8.380 nan 0.000 0.429 196 L N -0.815 120.428 121.223 0.033 0.000 2.591 196 L HA 0.222 4.562 4.340 0.000 0.000 0.228 196 L C 1.099 177.998 176.870 0.048 0.000 1.133 196 L CA 0.192 55.080 54.840 0.080 0.000 0.880 196 L CB -0.091 42.036 42.059 0.114 0.000 1.033 196 L HN 0.193 nan 8.230 nan 0.000 0.450 197 G N -1.363 107.437 108.800 0.000 0.000 2.144 197 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 197 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 197 G C -0.235 174.530 174.900 -0.225 0.000 0.988 197 G CA -0.645 44.373 45.100 -0.136 0.000 0.659 197 G HN 0.212 nan 8.290 nan 0.000 0.522 198 Y N 0.946 121.236 120.300 -0.015 0.000 2.342 198 Y HA 0.670 5.220 4.550 0.000 0.000 0.334 198 Y C 0.885 176.790 175.900 0.007 0.000 1.067 198 Y CA -0.412 57.697 58.100 0.015 0.000 1.128 198 Y CB 1.966 40.440 38.460 0.024 0.000 1.200 198 Y HN 0.094 nan 8.280 nan 0.000 0.464 199 S N 2.671 118.464 115.700 0.155 0.000 2.481 199 S HA 0.406 4.876 4.470 0.000 0.000 0.276 199 S C -0.706 173.973 174.600 0.131 0.000 1.247 199 S CA -0.629 57.632 58.200 0.101 0.000 1.053 199 S CB -0.234 63.001 63.200 0.060 0.000 0.925 199 S HN 0.433 nan 8.310 nan 0.000 0.491 200 V N 5.806 125.766 119.914 0.077 0.000 2.370 200 V HA 0.360 4.480 4.120 0.000 0.000 0.279 200 V C 0.084 176.190 176.094 0.020 0.000 1.029 200 V CA -0.916 61.410 62.300 0.043 0.000 0.870 200 V CB 1.580 33.401 31.823 -0.003 0.000 0.984 200 V HN 0.748 nan 8.190 nan 0.000 0.451 201 D N 3.459 123.865 120.400 0.011 0.000 2.274 201 D HA 0.446 5.086 4.640 0.000 0.000 0.239 201 D C -0.773 175.477 176.300 -0.084 0.000 1.104 201 D CA 0.005 53.997 54.000 -0.013 0.000 0.840 201 D CB 2.020 42.841 40.800 0.035 0.000 1.100 201 D HN 0.304 nan 8.370 nan 0.000 0.477 202 V N 5.038 124.911 119.914 -0.068 0.000 2.384 202 V HA 0.367 4.487 4.120 0.000 0.000 0.287 202 V C 0.192 176.238 176.094 -0.080 0.000 1.020 202 V CA -0.736 61.511 62.300 -0.089 0.000 0.850 202 V CB 1.618 33.398 31.823 -0.071 0.000 0.987 202 V HN 0.296 nan 8.190 nan 0.000 0.436 203 K N 4.285 124.624 120.400 -0.101 0.000 2.324 203 K HA 0.663 4.983 4.320 0.000 0.000 0.253 203 K C -0.971 175.577 176.600 -0.085 0.000 0.932 203 K CA -0.741 55.497 56.287 -0.081 0.000 0.799 203 K CB 3.056 35.510 32.500 -0.078 0.000 1.154 203 K HN 0.567 nan 8.250 nan 0.000 0.425 204 K N 1.711 122.067 120.400 -0.073 0.000 2.375 204 K HA 0.326 4.646 4.320 0.000 0.000 0.249 204 K C -0.645 175.896 176.600 -0.097 0.000 0.942 204 K CA -0.921 55.315 56.287 -0.086 0.000 0.806 204 K CB 1.412 33.864 32.500 -0.080 0.000 1.227 204 K HN 0.548 nan 8.250 nan 0.000 0.430 205 N N 1.724 120.338 118.700 -0.143 0.000 2.641 205 N HA -0.201 4.539 4.740 0.000 0.000 0.267 205 N C -1.200 174.238 175.510 -0.119 0.000 1.087 205 N CA 0.849 53.784 53.050 -0.192 0.000 0.731 205 N CB -1.201 37.172 38.487 -0.190 0.000 0.886 205 N HN 0.473 nan 8.380 nan 0.000 0.547 206 L N 0.019 121.193 121.223 -0.083 0.000 2.342 206 L HA 0.492 4.832 4.340 0.000 0.000 0.271 206 L C 1.359 178.235 176.870 0.010 0.000 1.008 206 L CA -0.941 53.884 54.840 -0.025 0.000 0.818 206 L CB 1.807 43.864 42.059 -0.003 0.000 1.296 206 L HN 0.261 nan 8.230 nan 0.000 0.427 207 T N -1.269 113.303 114.554 0.029 0.000 2.766 207 T HA 0.250 4.600 4.350 0.000 0.000 0.295 207 T C 1.262 176.003 174.700 0.069 0.000 1.024 207 T CA -0.004 62.131 62.100 0.060 0.000 1.018 207 T CB 1.241 70.142 68.868 0.054 0.000 1.002 207 T HN 0.671 nan 8.240 nan 0.000 0.532 208 A N 0.681 123.548 122.820 0.079 0.000 1.978 208 A HA -0.046 4.274 4.320 0.000 0.000 0.220 208 A C 2.682 180.303 177.584 0.062 0.000 1.170 208 A CA 2.096 54.175 52.037 0.070 0.000 0.636 208 A CB -1.398 17.640 19.000 0.063 0.000 0.810 208 A HN 0.894 nan 8.150 nan 0.000 0.448 209 S N -0.545 115.188 115.700 0.055 0.000 2.368 209 S HA -0.152 4.318 4.470 0.000 0.000 0.224 209 S C 1.653 176.282 174.600 0.049 0.000 1.029 209 S CA 1.460 59.689 58.200 0.048 0.000 0.988 209 S CB -0.443 62.781 63.200 0.041 0.000 0.838 209 S HN 0.584 nan 8.310 nan 0.000 0.462 210 D N 0.881 121.309 120.400 0.046 0.000 2.144 210 D HA -0.031 4.609 4.640 0.000 0.000 0.200 210 D C 1.967 178.299 176.300 0.054 0.000 0.978 210 D CA 0.981 55.005 54.000 0.041 0.000 0.833 210 D CB -0.230 40.587 40.800 0.027 0.000 0.961 210 D HN 0.466 nan 8.370 nan 0.000 0.470 211 M N 0.310 119.953 119.600 0.071 0.000 2.132 211 M HA -0.123 4.357 4.480 0.000 0.000 0.263 211 M C 2.277 178.648 176.300 0.119 0.000 1.065 211 M CA 1.159 56.523 55.300 0.107 0.000 1.122 211 M CB -0.364 32.326 32.600 0.150 0.000 1.365 211 M HN -0.073 nan 8.290 nan 0.000 0.411 212 T N 0.233 114.845 114.554 0.097 0.000 2.684 212 T HA -0.146 4.204 4.350 0.000 0.000 0.267 212 T C 1.746 176.501 174.700 0.092 0.000 1.036 212 T CA 2.036 64.191 62.100 0.092 0.000 1.148 212 T CB -0.443 68.467 68.868 0.069 0.000 0.863 212 T HN 0.419 nan 8.240 nan 0.000 0.436 213 T N 1.360 115.958 114.554 0.073 0.000 2.708 213 T HA -0.109 4.241 4.350 0.000 0.000 0.266 213 T C 2.001 176.749 174.700 0.080 0.000 1.037 213 T CA 1.415 63.553 62.100 0.064 0.000 1.146 213 T CB -0.277 68.617 68.868 0.043 0.000 0.865 213 T HN 0.309 nan 8.240 nan 0.000 0.435 214 E N 0.524 120.773 120.200 0.082 0.000 2.072 214 E HA -0.022 4.328 4.350 0.000 0.000 0.191 214 E C 1.904 178.591 176.600 0.145 0.000 0.985 214 E CA 0.506 56.959 56.400 0.089 0.000 0.801 214 E CB -0.429 29.299 29.700 0.047 0.000 0.750 214 E HN 0.191 nan 8.360 nan 0.000 0.452 215 L N 0.773 122.088 121.223 0.154 0.000 2.093 215 L HA -0.077 4.263 4.340 0.000 0.000 0.208 215 L C 2.095 179.114 176.870 0.249 0.000 1.085 215 L CA 1.729 56.696 54.840 0.212 0.000 0.755 215 L CB -0.472 41.711 42.059 0.207 0.000 0.904 215 L HN 0.179 nan 8.230 nan 0.000 0.435 216 E N -1.107 119.214 120.200 0.201 0.000 2.072 216 E HA -0.193 4.157 4.350 0.000 0.000 0.191 216 E C 2.199 178.983 176.600 0.305 0.000 0.985 216 E CA 1.063 57.602 56.400 0.232 0.000 0.801 216 E CB -0.072 29.723 29.700 0.160 0.000 0.750 216 E HN 0.521 nan 8.360 nan 0.000 0.452 217 A N 0.253 123.194 122.820 0.203 0.000 1.933 217 A HA -0.172 4.148 4.320 0.000 0.000 0.218 217 A C 1.967 179.698 177.584 0.245 0.000 1.175 217 A CA 1.097 53.235 52.037 0.170 0.000 0.628 217 A CB -0.743 18.321 19.000 0.108 0.000 0.814 217 A HN 0.468 nan 8.150 nan 0.000 0.444 218 F N 0.877 120.906 119.950 0.131 0.000 2.234 218 F HA 0.027 4.554 4.527 0.000 0.000 0.299 218 F C 2.400 178.348 175.800 0.247 0.000 1.087 218 F CA 0.895 58.986 58.000 0.151 0.000 1.340 218 F CB -0.234 38.839 39.000 0.121 0.000 1.031 218 F HN 0.233 nan 8.300 nan 0.000 0.500 219 A N -1.131 121.825 122.820 0.227 0.000 2.015 219 A HA -0.179 4.141 4.320 0.000 0.000 0.219 219 A C 1.533 179.116 177.584 -0.002 0.000 1.163 219 A CA 1.688 53.766 52.037 0.067 0.000 0.646 219 A CB -1.075 17.960 19.000 0.057 0.000 0.806 219 A HN 0.573 nan 8.150 nan 0.000 0.448 220 H N -0.612 118.478 119.070 0.035 0.000 2.548 220 H HA 0.159 4.715 4.556 0.000 0.000 0.265 220 H C 0.323 175.637 175.328 -0.024 0.000 0.969 220 H CA -0.025 56.031 56.048 0.014 0.000 1.155 220 H CB 0.200 29.972 29.762 0.017 0.000 1.394 220 H HN 0.178 nan 8.280 nan 0.000 0.570 221 R N 2.335 122.837 120.500 0.002 0.000 2.458 221 R HA -0.025 4.315 4.340 0.000 0.000 0.303 221 R C -1.749 174.454 176.300 -0.163 0.000 1.013 221 R CA -0.905 55.103 56.100 -0.153 0.000 1.026 221 R CB 0.081 30.134 30.300 -0.411 0.000 0.948 221 R HN 0.335 nan 8.270 nan 0.000 0.417 222 P HA -0.088 nan 4.420 nan 0.000 0.226 222 P C 0.208 177.452 177.300 -0.093 0.000 1.153 222 P CA 0.911 63.972 63.100 -0.066 0.000 0.777 222 P CB 0.399 32.075 31.700 -0.040 0.000 0.794 223 E N -1.011 119.083 120.200 -0.176 0.000 2.265 223 E HA -0.181 4.169 4.350 0.000 0.000 0.196 223 E C 1.959 178.478 176.600 -0.136 0.000 0.996 223 E CA 0.795 57.094 56.400 -0.167 0.000 0.832 223 E CB -0.705 28.871 29.700 -0.207 0.000 0.756 223 E HN 0.409 nan 8.360 nan 0.000 0.491 224 H N 0.531 119.535 119.070 -0.110 0.000 2.421 224 H HA -0.029 4.527 4.556 0.000 0.000 0.298 224 H C 1.801 177.089 175.328 -0.067 0.000 1.087 224 H CA 1.000 56.984 56.048 -0.106 0.000 1.330 224 H CB 0.122 29.788 29.762 -0.161 0.000 1.388 224 H HN 0.083 nan 8.280 nan 0.000 0.526 225 K N 0.457 120.889 120.400 0.054 0.000 2.097 225 K HA -0.070 4.250 4.320 0.000 0.000 0.206 225 K C 1.037 177.644 176.600 0.012 0.000 1.049 225 K CA 1.604 57.904 56.287 0.021 0.000 0.933 225 K CB 0.135 32.636 32.500 0.003 0.000 0.717 225 K HN 0.365 nan 8.250 nan 0.000 0.442 226 T N -1.648 112.907 114.554 0.002 0.000 3.251 226 T HA 0.164 4.514 4.350 0.000 0.000 0.259 226 T C 0.186 174.884 174.700 -0.002 0.000 0.998 226 T CA -0.526 61.572 62.100 -0.005 0.000 0.905 226 T CB 0.439 69.297 68.868 -0.017 0.000 1.067 226 T HN -0.110 nan 8.240 nan 0.000 0.569 227 S N 1.149 116.862 115.700 0.022 0.000 2.600 227 S HA 0.475 4.945 4.470 0.000 0.000 0.300 227 S C -0.020 174.604 174.600 0.039 0.000 1.087 227 S CA -0.649 57.572 58.200 0.035 0.000 0.965 227 S CB 1.509 64.769 63.200 0.099 0.000 1.089 227 S HN 0.380 nan 8.310 nan 0.000 0.496 228 D N 0.785 121.205 120.400 0.033 0.000 2.389 228 D HA 0.226 4.866 4.640 0.000 0.000 0.206 228 D C 0.429 176.750 176.300 0.034 0.000 1.055 228 D CA 0.191 54.211 54.000 0.033 0.000 0.856 228 D CB 0.070 40.888 40.800 0.030 0.000 0.957 228 D HN 0.469 nan 8.370 nan 0.000 0.509 229 S N -2.565 113.192 115.700 0.095 0.000 2.655 229 S HA 0.625 5.095 4.470 0.000 0.000 0.266 229 S C -0.860 173.906 174.600 0.277 0.000 1.149 229 S CA -0.861 57.406 58.200 0.111 0.000 0.818 229 S CB 2.013 65.299 63.200 0.142 0.000 1.130 229 S HN 0.029 nan 8.310 nan 0.000 0.476 230 T N -0.201 114.445 114.554 0.153 0.000 2.843 230 T HA 0.731 5.081 4.350 0.000 0.000 0.302 230 T C -2.253 172.395 174.700 -0.086 0.000 1.232 230 T CA -0.476 61.759 62.100 0.224 0.000 1.009 230 T CB 1.032 70.039 68.868 0.231 0.000 1.254 230 T HN 0.494 nan 8.240 nan 0.000 0.504 231 F N 2.582 122.440 119.950 -0.154 0.000 2.539 231 F HA 0.640 5.167 4.527 0.000 0.000 0.318 231 F C -0.788 174.888 175.800 -0.206 0.000 1.135 231 F CA -0.923 56.928 58.000 -0.248 0.000 0.915 231 F CB 1.740 40.472 39.000 -0.446 0.000 1.176 231 F HN 0.217 nan 8.300 nan 0.000 0.440 232 L N 4.971 126.154 121.223 -0.067 0.000 2.313 232 L HA 0.636 4.976 4.340 0.000 0.000 0.283 232 L C -0.600 176.181 176.870 -0.148 0.000 1.013 232 L CA -0.843 53.885 54.840 -0.186 0.000 0.816 232 L CB 1.493 43.515 42.059 -0.061 0.000 1.236 232 L HN 0.242 nan 8.230 nan 0.000 0.419 233 V N 4.273 123.979 119.914 -0.347 0.000 2.444 233 V HA 0.495 4.615 4.120 0.000 0.000 0.294 233 V C -0.668 175.162 176.094 -0.440 0.000 1.022 233 V CA -0.542 61.624 62.300 -0.223 0.000 0.850 233 V CB 1.734 33.469 31.823 -0.147 0.000 0.992 233 V HN 0.406 nan 8.190 nan 0.000 0.426 234 F N 4.762 124.686 119.950 -0.044 0.000 2.449 234 F HA 0.732 5.259 4.527 0.000 0.000 0.342 234 F C 0.125 175.914 175.800 -0.018 0.000 1.127 234 F CA -0.555 57.425 58.000 -0.033 0.000 0.975 234 F CB 1.866 40.853 39.000 -0.022 0.000 1.146 234 F HN 0.236 nan 8.300 nan 0.000 0.444 235 M N 3.591 123.262 119.600 0.117 0.000 2.151 235 M HA 0.559 5.039 4.480 0.000 0.000 0.290 235 M C -0.556 175.795 176.300 0.085 0.000 0.965 235 M CA -0.288 55.055 55.300 0.072 0.000 0.930 235 M CB 2.244 34.852 32.600 0.014 0.000 1.560 235 M HN 0.628 nan 8.290 nan 0.000 0.438 236 S N 0.131 115.885 115.700 0.090 0.000 2.656 236 S HA 0.418 4.888 4.470 0.000 0.000 0.265 236 S C -1.516 173.110 174.600 0.043 0.000 1.132 236 S CA -0.816 57.474 58.200 0.151 0.000 0.819 236 S CB 1.211 64.560 63.200 0.248 0.000 1.119 236 S HN 0.753 nan 8.310 nan 0.000 0.476 237 H N 0.337 119.456 119.070 0.083 0.000 2.790 237 H HA 0.488 5.044 4.556 0.000 0.000 0.358 237 H C 0.617 175.899 175.328 -0.077 0.000 1.103 237 H CA 1.122 57.109 56.048 -0.102 0.000 1.426 237 H CB 0.741 30.281 29.762 -0.370 0.000 1.424 237 H HN 0.791 nan 8.280 nan 0.000 0.599 238 G N 1.158 109.995 108.800 0.060 0.000 2.660 238 G HA2 0.558 4.518 3.960 0.000 0.000 0.294 238 G HA3 0.558 4.518 3.960 0.000 0.000 0.294 238 G C -0.666 174.207 174.900 -0.044 0.000 1.369 238 G CA -0.681 44.411 45.100 -0.015 0.000 0.912 238 G HN 0.645 nan 8.290 nan 0.000 0.479 239 I N -2.028 118.498 120.570 -0.074 0.000 3.445 239 I HA 0.731 4.901 4.170 0.000 0.000 0.303 239 I C 1.428 177.520 176.117 -0.041 0.000 1.129 239 I CA -1.357 59.911 61.300 -0.054 0.000 0.989 239 I CB 1.852 39.815 38.000 -0.062 0.000 1.314 239 I HN 0.454 nan 8.210 nan 0.000 0.488 240 R N 1.024 121.507 120.500 -0.028 0.000 2.096 240 R HA -0.111 4.229 4.340 0.000 0.000 0.235 240 R C 1.618 177.899 176.300 -0.031 0.000 1.127 240 R CA 2.089 58.173 56.100 -0.025 0.000 0.968 240 R CB -0.602 29.687 30.300 -0.017 0.000 0.861 240 R HN 0.792 nan 8.270 nan 0.000 0.440 241 E N -1.239 118.941 120.200 -0.032 0.000 2.152 241 E HA 0.176 4.527 4.350 0.000 0.000 0.192 241 E C 0.709 177.280 176.600 -0.047 0.000 0.983 241 E CA 1.065 57.445 56.400 -0.034 0.000 0.818 241 E CB 0.238 29.925 29.700 -0.022 0.000 0.758 241 E HN 0.515 nan 8.360 nan 0.000 0.467 242 G N -0.832 107.931 108.800 -0.061 0.000 2.404 242 G HA2 0.165 4.125 3.960 0.000 0.000 0.253 242 G HA3 0.165 4.125 3.960 0.000 0.000 0.253 242 G C -1.458 173.394 174.900 -0.080 0.000 1.253 242 G CA -1.000 44.058 45.100 -0.070 0.000 0.917 242 G HN -0.013 nan 8.290 nan 0.000 0.480 243 I N 0.937 121.461 120.570 -0.077 0.000 2.428 243 I HA 0.362 4.532 4.170 0.000 0.000 0.289 243 I C 0.473 176.565 176.117 -0.041 0.000 1.019 243 I CA -0.408 60.866 61.300 -0.042 0.000 1.351 243 I CB 1.278 39.263 38.000 -0.025 0.000 1.412 243 I HN 0.487 nan 8.210 nan 0.000 0.513 244 C N 5.448 124.731 119.300 -0.029 0.000 2.514 244 C HA 0.516 4.976 4.460 0.000 0.000 0.392 244 C C 1.207 176.318 174.990 0.201 0.000 1.294 244 C CA -0.642 58.358 59.018 -0.031 0.000 1.957 244 C CB -0.450 27.231 27.740 -0.098 0.000 2.541 244 C HN 0.949 nan 8.230 nan 0.000 0.569 245 G N 1.969 110.888 108.800 0.198 0.000 2.563 245 G HA2 0.311 4.271 3.960 0.000 0.000 0.283 245 G HA3 0.311 4.271 3.960 0.000 0.000 0.283 245 G C 0.848 175.962 174.900 0.356 0.000 1.309 245 G CA -0.413 44.822 45.100 0.225 0.000 1.022 245 G HN 0.904 nan 8.290 nan 0.000 0.501 246 K N -0.922 119.584 120.400 0.176 0.000 2.283 246 K HA 0.052 4.372 4.320 0.000 0.000 0.202 246 K C 1.440 178.196 176.600 0.261 0.000 1.048 246 K CA 1.118 57.473 56.287 0.114 0.000 0.948 246 K CB 0.042 32.485 32.500 -0.095 0.000 0.742 246 K HN 0.315 nan 8.250 nan 0.000 0.458 247 K N 0.753 121.280 120.400 0.210 0.000 2.397 247 K HA 0.032 4.352 4.320 0.000 0.000 0.202 247 K C -0.519 176.182 176.600 0.168 0.000 1.022 247 K CA -0.287 56.096 56.287 0.159 0.000 1.141 247 K CB 0.147 32.706 32.500 0.098 0.000 0.857 247 K HN 0.245 nan 8.250 nan 0.000 0.514 248 H N 1.247 120.404 119.070 0.144 0.000 2.848 248 H HA 0.091 4.647 4.556 0.000 0.000 0.341 248 H C -0.326 175.024 175.328 0.037 0.000 1.060 248 H CA 0.092 56.189 56.048 0.082 0.000 1.444 248 H CB 0.568 30.378 29.762 0.081 0.000 1.446 248 H HN 0.066 nan 8.280 nan 0.000 0.583 249 S N 2.579 117.872 115.700 -0.680 0.000 2.607 249 S HA 0.202 4.672 4.470 0.000 0.000 0.273 249 S C 0.554 174.806 174.600 -0.580 0.000 1.148 249 S CA -1.018 56.857 58.200 -0.542 0.000 0.833 249 S CB 1.665 64.736 63.200 -0.216 0.000 1.130 249 S HN 0.784 nan 8.310 nan 0.000 0.470 250 E N 0.282 120.288 120.200 -0.324 0.000 2.265 250 E HA -0.176 4.174 4.350 0.000 0.000 0.196 250 E C 1.404 177.938 176.600 -0.110 0.000 0.996 250 E CA 1.428 57.725 56.400 -0.171 0.000 0.832 250 E CB -0.048 29.596 29.700 -0.094 0.000 0.756 250 E HN 0.655 nan 8.360 nan 0.000 0.491 251 Q N -0.556 119.178 119.800 -0.110 0.000 2.134 251 Q HA 0.021 4.361 4.340 0.000 0.000 0.195 251 Q C 0.630 176.597 176.000 -0.055 0.000 0.958 251 Q CA 0.596 56.360 55.803 -0.065 0.000 0.840 251 Q CB 0.542 29.249 28.738 -0.052 0.000 0.918 251 Q HN -0.044 nan 8.270 nan 0.000 0.467 252 V N 2.615 122.483 119.914 -0.075 0.000 2.250 252 V HA 0.342 4.462 4.120 0.000 0.000 0.268 252 V C -2.503 173.564 176.094 -0.045 0.000 1.043 252 V CA -1.948 60.328 62.300 -0.041 0.000 0.814 252 V CB 0.547 32.358 31.823 -0.021 0.000 1.072 252 V HN 0.024 nan 8.190 nan 0.000 0.451 253 P HA 0.255 nan 4.420 nan 0.000 0.269 253 P C -0.569 176.854 177.300 0.206 0.000 1.209 253 P CA 0.103 63.292 63.100 0.147 0.000 0.776 253 P CB 0.656 32.453 31.700 0.163 0.000 0.876 254 D N 2.702 123.327 120.400 0.375 0.000 2.405 254 D HA 0.293 4.933 4.640 0.000 0.000 0.264 254 D C -1.216 175.167 176.300 0.138 0.000 1.240 254 D CA -0.127 53.998 54.000 0.209 0.000 0.893 254 D CB -0.165 40.753 40.800 0.197 0.000 1.198 254 D HN -0.011 nan 8.370 nan 0.000 0.514 255 I N 2.712 123.326 120.570 0.073 0.000 2.433 255 I HA 0.376 4.546 4.170 0.000 0.000 0.292 255 I C -0.530 175.588 176.117 0.002 0.000 1.001 255 I CA -1.062 60.235 61.300 -0.005 0.000 1.119 255 I CB 1.578 39.560 38.000 -0.031 0.000 1.289 255 I HN 0.333 nan 8.210 nan 0.000 0.438 256 L N 6.792 128.006 121.223 -0.016 0.000 2.265 256 L HA 0.369 4.709 4.340 0.000 0.000 0.289 256 L C 0.117 176.945 176.870 -0.070 0.000 1.033 256 L CA 0.011 54.832 54.840 -0.031 0.000 0.814 256 L CB 0.712 42.753 42.059 -0.030 0.000 1.203 256 L HN 0.550 nan 8.230 nan 0.000 0.423 257 Q N 2.735 122.503 119.800 -0.054 0.000 2.327 257 Q HA 0.088 4.428 4.340 0.000 0.000 0.254 257 Q C 0.861 176.816 176.000 -0.076 0.000 0.952 257 Q CA -0.356 55.411 55.803 -0.059 0.000 0.884 257 Q CB 1.707 30.423 28.738 -0.036 0.000 1.224 257 Q HN 0.749 nan 8.270 nan 0.000 0.422 258 L N 3.418 124.597 121.223 -0.074 0.000 2.127 258 L HA -0.234 4.106 4.340 0.000 0.000 0.211 258 L C 1.742 178.649 176.870 0.062 0.000 1.089 258 L CA 1.885 56.707 54.840 -0.031 0.000 0.757 258 L CB -0.566 41.480 42.059 -0.021 0.000 0.899 258 L HN 0.750 nan 8.230 nan 0.000 0.434 259 N N -0.408 118.283 118.700 -0.015 0.000 2.205 259 N HA -0.201 4.539 4.740 0.000 0.000 0.186 259 N C 1.690 177.234 175.510 0.056 0.000 1.015 259 N CA 1.309 54.351 53.050 -0.014 0.000 0.862 259 N CB 0.118 38.577 38.487 -0.047 0.000 0.986 259 N HN 0.531 nan 8.380 nan 0.000 0.429 260 A N 0.913 123.754 122.820 0.035 0.000 1.968 260 A HA 0.016 4.336 4.320 0.000 0.000 0.217 260 A C 2.243 179.864 177.584 0.062 0.000 1.169 260 A CA 0.442 52.504 52.037 0.041 0.000 0.638 260 A CB -0.355 18.655 19.000 0.016 0.000 0.812 260 A HN 0.289 nan 8.150 nan 0.000 0.446 261 I N -1.689 118.907 120.570 0.044 0.000 2.179 261 I HA -0.247 3.923 4.170 0.000 0.000 0.242 261 I C 2.213 178.360 176.117 0.051 0.000 1.088 261 I CA 1.401 62.710 61.300 0.015 0.000 1.357 261 I CB -0.409 37.499 38.000 -0.155 0.000 1.051 261 I HN 0.287 nan 8.210 nan 0.000 0.409 262 F N 1.162 121.091 119.950 -0.034 0.000 2.134 262 F HA -0.196 4.331 4.527 0.000 0.000 0.299 262 F C 2.285 178.080 175.800 -0.009 0.000 1.097 262 F CA 1.707 59.695 58.000 -0.020 0.000 1.264 262 F CB -0.917 38.064 39.000 -0.031 0.000 1.001 262 F HN 0.112 nan 8.300 nan 0.000 0.479 263 N N -0.362 118.446 118.700 0.180 0.000 2.166 263 N HA -0.174 4.566 4.740 0.000 0.000 0.186 263 N C 1.747 177.298 175.510 0.069 0.000 1.019 263 N CA 1.104 54.215 53.050 0.101 0.000 0.856 263 N CB -0.194 38.339 38.487 0.075 0.000 0.993 263 N HN 0.274 nan 8.380 nan 0.000 0.426 264 M N -0.073 119.569 119.600 0.070 0.000 2.492 264 M HA 0.009 4.489 4.480 0.000 0.000 0.262 264 M C 0.958 177.282 176.300 0.040 0.000 1.090 264 M CA 0.642 55.982 55.300 0.066 0.000 1.110 264 M CB 0.412 33.069 32.600 0.095 0.000 1.407 264 M HN 0.137 nan 8.290 nan 0.000 0.470 265 L N 0.093 121.323 121.223 0.013 0.000 2.693 265 L HA 0.158 4.498 4.340 0.000 0.000 0.235 265 L C 0.888 177.725 176.870 -0.056 0.000 1.127 265 L CA 0.327 55.144 54.840 -0.038 0.000 0.914 265 L CB -1.044 40.968 42.059 -0.079 0.000 1.193 265 L HN 0.425 nan 8.230 nan 0.000 0.502 266 N N -1.433 117.260 118.700 -0.012 0.000 2.285 266 N HA -0.045 4.695 4.740 0.000 0.000 0.262 266 N C 0.652 176.150 175.510 -0.020 0.000 1.299 266 N CA 0.139 53.189 53.050 0.001 0.000 0.930 266 N CB 0.573 39.087 38.487 0.045 0.000 1.157 266 N HN -0.192 nan 8.380 nan 0.000 0.532 267 T N -0.739 113.809 114.554 -0.010 0.000 2.915 267 T HA -0.127 4.223 4.350 0.000 0.000 0.269 267 T C 1.677 176.365 174.700 -0.020 0.000 1.071 267 T CA 0.955 63.044 62.100 -0.018 0.000 1.132 267 T CB -0.160 68.705 68.868 -0.005 0.000 0.878 267 T HN 0.523 nan 8.240 nan 0.000 0.479 268 K N 1.114 121.509 120.400 -0.008 0.000 2.031 268 K HA -0.024 4.296 4.320 0.000 0.000 0.205 268 K C 1.541 178.130 176.600 -0.018 0.000 1.049 268 K CA 1.339 57.622 56.287 -0.007 0.000 0.939 268 K CB -0.037 32.467 32.500 0.006 0.000 0.717 268 K HN 0.263 nan 8.250 nan 0.000 0.438 269 N N -1.251 117.437 118.700 -0.020 0.000 2.325 269 N HA 0.023 4.763 4.740 0.000 0.000 0.182 269 N C -0.503 174.952 175.510 -0.092 0.000 1.088 269 N CA 0.080 53.111 53.050 -0.032 0.000 0.879 269 N CB 0.884 39.375 38.487 0.008 0.000 0.983 269 N HN 0.035 nan 8.380 nan 0.000 0.471 270 C N 1.654 120.901 119.300 -0.088 0.000 3.498 270 C HA 0.380 4.840 4.460 0.000 0.000 0.218 270 C C -1.737 173.190 174.990 -0.106 0.000 1.284 270 C CA -1.588 57.354 59.018 -0.127 0.000 1.343 270 C CB 0.163 27.826 27.740 -0.130 0.000 1.825 270 C HN 0.232 nan 8.230 nan 0.000 0.518 271 P HA -0.051 nan 4.420 nan 0.000 0.223 271 P C 1.484 178.748 177.300 -0.058 0.000 1.151 271 P CA 1.154 64.217 63.100 -0.061 0.000 0.787 271 P CB 0.259 31.930 31.700 -0.049 0.000 0.788 272 S N -0.339 115.318 115.700 -0.072 0.000 2.423 272 S HA 0.023 4.493 4.470 0.000 0.000 0.231 272 S C 1.517 176.080 174.600 -0.062 0.000 1.014 272 S CA 0.737 58.909 58.200 -0.047 0.000 0.965 272 S CB -0.584 62.607 63.200 -0.014 0.000 0.785 272 S HN 0.182 nan 8.310 nan 0.000 0.495 273 L N 1.137 122.289 121.223 -0.118 0.000 2.791 273 L HA 0.244 4.584 4.340 0.000 0.000 0.239 273 L C 0.611 177.431 176.870 -0.083 0.000 1.203 273 L CA -0.169 54.592 54.840 -0.133 0.000 1.002 273 L CB -0.002 41.911 42.059 -0.243 0.000 1.295 273 L HN 0.071 nan 8.230 nan 0.000 0.504 274 K N 1.281 121.651 120.400 -0.051 0.000 2.448 274 K HA -0.077 4.243 4.320 0.000 0.000 0.278 274 K C -0.027 176.574 176.600 0.003 0.000 1.009 274 K CA 0.342 56.616 56.287 -0.021 0.000 0.995 274 K CB 0.442 32.935 32.500 -0.013 0.000 0.917 274 K HN 0.141 nan 8.250 nan 0.000 0.481 275 D N 1.441 121.858 120.400 0.029 0.000 3.046 275 D HA -0.163 4.477 4.640 0.000 0.000 0.210 275 D C -0.949 175.413 176.300 0.104 0.000 1.124 275 D CA 1.315 55.368 54.000 0.088 0.000 0.986 275 D CB -0.593 40.257 40.800 0.082 0.000 1.118 275 D HN 0.585 nan 8.370 nan 0.000 0.416 276 K N 0.319 120.710 120.400 -0.016 0.000 2.221 276 K HA 0.485 4.805 4.320 0.000 0.000 0.258 276 K C -2.636 173.796 176.600 -0.279 0.000 0.944 276 K CA -1.752 54.461 56.287 -0.124 0.000 0.823 276 K CB 1.889 34.342 32.500 -0.078 0.000 1.113 276 K HN -0.208 nan 8.250 nan 0.000 0.431 277 P HA 0.012 nan 4.420 nan 0.000 0.267 277 P C -1.277 175.814 177.300 -0.348 0.000 1.209 277 P CA -0.052 62.719 63.100 -0.548 0.000 0.763 277 P CB 0.399 31.694 31.700 -0.674 0.000 0.816 278 K N 2.317 122.529 120.400 -0.314 0.000 2.449 278 K HA 0.399 4.719 4.320 0.000 0.000 0.257 278 K C -0.994 175.383 176.600 -0.372 0.000 0.989 278 K CA -0.722 55.379 56.287 -0.310 0.000 0.916 278 K CB 1.310 33.657 32.500 -0.255 0.000 1.136 278 K HN 0.138 nan 8.250 nan 0.000 0.439 279 V N 5.162 124.754 119.914 -0.538 0.000 2.383 279 V HA 0.388 4.508 4.120 0.000 0.000 0.275 279 V C -0.019 175.862 176.094 -0.354 0.000 1.036 279 V CA -0.710 61.254 62.300 -0.560 0.000 0.889 279 V CB 0.843 32.023 31.823 -1.071 0.000 0.985 279 V HN 0.626 nan 8.190 nan 0.000 0.459 280 I N 5.974 126.430 120.570 -0.189 0.000 2.362 280 I HA 0.451 4.621 4.170 0.000 0.000 0.289 280 I C -0.623 175.520 176.117 0.043 0.000 0.994 280 I CA -0.355 60.918 61.300 -0.046 0.000 1.158 280 I CB 1.545 39.492 38.000 -0.088 0.000 1.315 280 I HN 0.347 nan 8.210 nan 0.000 0.451 281 I N 7.553 128.188 120.570 0.107 0.000 2.378 281 I HA 0.469 4.639 4.170 0.000 0.000 0.291 281 I C -0.235 175.977 176.117 0.158 0.000 0.992 281 I CA -0.513 60.854 61.300 0.111 0.000 1.154 281 I CB 1.579 39.638 38.000 0.099 0.000 1.315 281 I HN 0.431 nan 8.210 nan 0.000 0.448 282 I N 5.267 125.910 120.570 0.122 0.000 2.447 282 I HA 0.222 4.392 4.170 0.000 0.000 0.287 282 I C -0.285 175.879 176.117 0.078 0.000 1.023 282 I CA -0.712 60.663 61.300 0.126 0.000 1.083 282 I CB 1.976 40.027 38.000 0.085 0.000 1.245 282 I HN 0.454 nan 8.210 nan 0.000 0.434 283 Q N 6.248 126.093 119.800 0.075 0.000 2.400 283 Q HA 0.825 5.165 4.340 0.000 0.000 0.255 283 Q C -1.241 174.784 176.000 0.042 0.000 1.008 283 Q CA -0.299 55.531 55.803 0.044 0.000 0.841 283 Q CB 1.372 30.127 28.738 0.028 0.000 1.220 283 Q HN 0.777 nan 8.270 nan 0.000 0.474 284 A N 2.281 125.120 122.820 0.031 0.000 2.586 284 A HA 0.528 4.848 4.320 0.000 0.000 0.291 284 A C -1.032 176.564 177.584 0.021 0.000 1.062 284 A CA -0.775 51.279 52.037 0.027 0.000 0.666 284 A CB 0.572 19.591 19.000 0.032 0.000 1.281 284 A HN 0.678 nan 8.150 nan 0.000 0.421 285 C N 0.683 119.998 119.300 0.025 0.000 2.652 285 C HA 0.525 4.986 4.460 0.000 0.000 0.412 285 C C 1.741 176.732 174.990 0.001 0.000 1.294 285 C CA 0.797 59.825 59.018 0.015 0.000 2.127 285 C CB 0.671 28.425 27.740 0.023 0.000 2.691 285 C HN 1.238 nan 8.230 nan 0.000 0.615 286 A N 1.925 124.742 122.820 -0.005 0.000 2.465 286 A HA 0.620 4.940 4.320 0.000 0.000 0.255 286 A C 0.791 178.366 177.584 -0.014 0.000 1.274 286 A CA 0.648 52.678 52.037 -0.013 0.000 0.920 286 A CB -0.374 18.618 19.000 -0.013 0.000 1.033 286 A HN 1.479 nan 8.150 nan 0.000 0.516 287 G N -1.096 107.697 108.800 -0.011 0.000 2.368 287 G HA2 0.234 4.194 3.960 0.000 0.000 0.269 287 G HA3 0.234 4.194 3.960 0.000 0.000 0.269 287 G C -0.882 174.014 174.900 -0.007 0.000 1.291 287 G CA 0.207 45.301 45.100 -0.010 0.000 0.903 287 G HN -0.087 nan 8.290 nan 0.000 0.483 288 D N -0.229 120.167 120.400 -0.007 0.000 2.423 288 D HA 0.186 4.826 4.640 0.000 0.000 0.212 288 D C 1.313 177.611 176.300 -0.004 0.000 1.060 288 D CA 0.637 54.634 54.000 -0.006 0.000 0.872 288 D CB 0.794 41.591 40.800 -0.006 0.000 1.012 288 D HN 0.325 nan 8.370 nan 0.000 0.503 289 S N 1.491 117.188 115.700 -0.005 0.000 2.562 289 S HA 0.120 4.590 4.470 0.000 0.000 0.281 289 S C -1.373 173.220 174.600 -0.011 0.000 1.333 289 S CA -1.019 57.177 58.200 -0.006 0.000 1.052 289 S CB 1.346 64.541 63.200 -0.008 0.000 0.884 289 S HN -0.143 nan 8.310 nan 0.000 0.506 290 P HA 0.176 nan 4.420 nan 0.000 0.226 290 P C 0.809 178.083 177.300 -0.043 0.000 1.153 290 P CA 0.944 64.029 63.100 -0.026 0.000 0.777 290 P CB -0.233 31.449 31.700 -0.029 0.000 0.794 291 G N -0.652 108.122 108.800 -0.043 0.000 2.147 291 G HA2 -0.119 3.841 3.960 0.000 0.000 0.244 291 G HA3 -0.119 3.841 3.960 0.000 0.000 0.244 291 G C 0.068 174.924 174.900 -0.074 0.000 1.005 291 G CA 0.063 45.134 45.100 -0.048 0.000 0.713 291 G HN 0.535 nan 8.290 nan 0.000 0.515 292 V N -3.199 116.650 119.914 -0.107 0.000 2.914 292 V HA 0.936 5.056 4.120 0.000 0.000 0.314 292 V C 0.050 176.029 176.094 -0.192 0.000 1.084 292 V CA -0.957 61.236 62.300 -0.179 0.000 0.963 292 V CB 2.111 33.757 31.823 -0.294 0.000 1.025 292 V HN 1.036 nan 8.190 nan 0.000 0.432 293 V N 2.590 122.390 119.914 -0.191 0.000 2.962 293 V HA 0.700 4.820 4.120 0.000 0.000 0.313 293 V C -1.507 174.515 176.094 -0.120 0.000 1.099 293 V CA -0.695 61.541 62.300 -0.106 0.000 0.971 293 V CB 2.323 34.153 31.823 0.011 0.000 1.028 293 V HN 0.993 nan 8.190 nan 0.000 0.430 294 W N 5.595 126.957 121.300 0.103 0.000 2.376 294 W HA 0.668 5.328 4.660 0.000 0.000 0.322 294 W C -0.425 176.208 176.519 0.190 0.000 1.160 294 W CA -0.396 57.008 57.345 0.098 0.000 1.218 294 W CB 1.388 30.861 29.460 0.021 0.000 1.205 294 W HN 0.588 nan 8.180 nan 0.000 0.559 295 F N 0.847 120.957 119.950 0.267 0.000 2.601 295 F HA 0.699 5.226 4.527 0.000 0.000 0.309 295 F C -0.803 175.085 175.800 0.146 0.000 1.089 295 F CA -2.137 55.957 58.000 0.156 0.000 0.940 295 F CB 1.060 40.114 39.000 0.089 0.000 1.273 295 F HN 0.358 nan 8.300 nan 0.000 0.450 296 K N 1.319 121.762 120.400 0.072 0.000 2.098 296 K HA 0.468 4.789 4.320 0.000 0.000 0.258 296 K C -0.915 175.702 176.600 0.030 0.000 0.973 296 K CA -0.683 55.576 56.287 -0.047 0.000 0.898 296 K CB 1.268 33.772 32.500 0.006 0.000 1.057 296 K HN 0.615 nan 8.250 nan 0.000 0.447 297 D N 0.000 120.382 120.400 -0.030 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 54.030 54.000 0.049 0.000 0.868 297 D CB 0.000 40.804 40.800 0.008 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683