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 1v8h_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFRTIARLNP AKPKAGEEFR LQVVAQHPNE PGTRRDAEGK LIPAKYINLV DATA SEQUENCE EVYFEGEKVA EARPGPSTSA NPLYAFKFKA EKAGTFTIKL KDTDGDTGEA DATA SEQUENCE SVKLEL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.308 177.300 0.014 0.000 1.155 2 P CA 0.000 63.052 63.100 -0.080 0.000 0.800 2 P CB 0.000 31.616 31.700 -0.140 0.000 0.726 3 F N -1.101 118.895 119.950 0.078 0.000 2.458 3 F HA 0.698 5.222 4.527 -0.004 0.000 0.330 3 F C 0.640 176.495 175.800 0.090 0.000 1.082 3 F CA -1.169 56.882 58.000 0.085 0.000 0.995 3 F CB 1.100 40.183 39.000 0.139 0.000 1.170 3 F HN -0.006 nan 8.300 nan 0.000 0.478 4 R N 1.424 122.084 120.500 0.268 0.000 2.585 4 R HA 0.350 4.687 4.340 -0.005 0.000 0.275 4 R C -0.247 176.198 176.300 0.243 0.000 1.018 4 R CA 0.516 56.724 56.100 0.181 0.000 1.072 4 R CB 0.333 30.717 30.300 0.139 0.000 0.953 4 R HN 0.960 nan 8.270 nan 0.000 0.419 5 T N 0.086 114.738 114.554 0.162 0.000 2.933 5 T HA 0.632 4.979 4.350 -0.005 0.000 0.305 5 T C -0.299 174.479 174.700 0.131 0.000 1.092 5 T CA -0.859 61.351 62.100 0.184 0.000 1.008 5 T CB 1.286 70.263 68.868 0.180 0.000 1.102 5 T HN 0.395 nan 8.240 nan 0.000 0.469 6 I N 1.715 122.366 120.570 0.136 0.000 2.582 6 I HA 0.686 4.853 4.170 -0.005 0.000 0.292 6 I C -0.177 176.015 176.117 0.124 0.000 1.066 6 I CA -1.309 60.057 61.300 0.110 0.000 1.053 6 I CB 2.141 40.195 38.000 0.090 0.000 1.241 6 I HN 1.012 nan 8.210 nan 0.000 0.421 7 A N 6.650 129.541 122.820 0.117 0.000 2.330 7 A HA 0.932 5.249 4.320 -0.005 0.000 0.327 7 A C -0.565 177.083 177.584 0.108 0.000 1.155 7 A CA -0.578 51.535 52.037 0.126 0.000 0.803 7 A CB 1.123 20.205 19.000 0.137 0.000 1.208 7 A HN 0.854 nan 8.150 nan 0.000 0.477 8 R N 1.668 122.231 120.500 0.105 0.000 2.774 8 R HA 0.803 5.140 4.340 -0.005 0.000 0.272 8 R C -1.962 174.400 176.300 0.103 0.000 1.000 8 R CA -0.828 55.327 56.100 0.092 0.000 0.906 8 R CB 1.155 31.501 30.300 0.077 0.000 1.227 8 R HN 0.491 nan 8.270 nan 0.000 0.468 9 L N 1.267 122.549 121.223 0.098 0.000 2.334 9 L HA 0.514 4.851 4.340 -0.005 0.000 0.276 9 L C -0.843 176.095 176.870 0.113 0.000 1.014 9 L CA -1.072 53.845 54.840 0.128 0.000 0.815 9 L CB 2.020 44.119 42.059 0.067 0.000 1.268 9 L HN 0.734 nan 8.230 nan 0.000 0.428 10 N N 2.519 121.317 118.700 0.163 0.000 2.519 10 N HA 0.435 5.173 4.740 -0.005 0.000 0.286 10 N C -2.758 172.849 175.510 0.162 0.000 1.079 10 N CA -1.343 51.780 53.050 0.122 0.000 0.878 10 N CB 2.164 40.706 38.487 0.092 0.000 1.375 10 N HN 0.143 nan 8.380 nan 0.000 0.514 11 P HA 0.126 nan 4.420 nan 0.000 0.270 11 P C 0.153 177.475 177.300 0.037 0.000 1.223 11 P CA -0.241 62.898 63.100 0.066 0.000 0.785 11 P CB 0.715 32.444 31.700 0.049 0.000 0.923 12 A N 2.351 125.185 122.820 0.023 0.000 1.933 12 A HA -0.148 4.169 4.320 -0.005 0.000 0.218 12 A C 0.783 178.349 177.584 -0.030 0.000 1.175 12 A CA 1.573 53.615 52.037 0.008 0.000 0.628 12 A CB -0.568 18.442 19.000 0.016 0.000 0.814 12 A HN 0.532 nan 8.150 nan 0.000 0.444 13 K N 0.383 120.763 120.400 -0.033 0.000 2.687 13 K HA 0.269 4.586 4.320 -0.005 0.000 0.197 13 K C -2.959 173.608 176.600 -0.056 0.000 1.049 13 K CA -1.642 54.613 56.287 -0.055 0.000 1.030 13 K CB 1.743 34.227 32.500 -0.026 0.000 1.261 13 K HN 0.292 nan 8.250 nan 0.000 0.565 14 P HA 0.100 nan 4.420 nan 0.000 0.274 14 P C -0.666 176.616 177.300 -0.031 0.000 1.246 14 P CA -0.321 62.751 63.100 -0.047 0.000 0.795 14 P CB 1.156 32.818 31.700 -0.062 0.000 1.006 15 K N 0.225 120.636 120.400 0.017 0.000 2.095 15 K HA 0.552 4.870 4.320 -0.005 0.000 0.252 15 K C 0.155 176.781 176.600 0.043 0.000 0.977 15 K CA -0.839 55.462 56.287 0.022 0.000 0.900 15 K CB 0.926 33.442 32.500 0.027 0.000 1.060 15 K HN 0.507 nan 8.250 nan 0.000 0.449 16 A N 0.645 123.488 122.820 0.038 0.000 2.567 16 A HA 0.319 4.636 4.320 -0.005 0.000 0.240 16 A C 1.213 178.835 177.584 0.063 0.000 1.053 16 A CA 1.100 53.168 52.037 0.052 0.000 0.755 16 A CB -0.965 18.059 19.000 0.040 0.000 0.978 16 A HN 0.934 nan 8.150 nan 0.000 0.507 17 G N 1.544 110.393 108.800 0.082 0.000 2.225 17 G HA2 -0.217 3.741 3.960 -0.005 0.000 0.254 17 G HA3 -0.217 3.741 3.960 -0.005 0.000 0.254 17 G C 0.088 175.044 174.900 0.093 0.000 0.988 17 G CA 0.552 45.699 45.100 0.077 0.000 0.625 17 G HN 0.897 nan 8.290 nan 0.000 0.527 18 E N 0.789 121.062 120.200 0.121 0.000 2.319 18 E HA 0.455 4.802 4.350 -0.005 0.000 0.268 18 E C 0.167 176.893 176.600 0.209 0.000 1.050 18 E CA -0.481 56.002 56.400 0.138 0.000 0.878 18 E CB 1.239 31.016 29.700 0.129 0.000 1.066 18 E HN 0.449 nan 8.360 nan 0.000 0.406 19 E N 2.352 122.640 120.200 0.147 0.000 2.343 19 E HA 0.311 4.659 4.350 -0.005 0.000 0.269 19 E C -1.194 175.529 176.600 0.205 0.000 1.047 19 E CA -0.377 56.084 56.400 0.101 0.000 0.874 19 E CB 0.527 30.237 29.700 0.016 0.000 1.033 19 E HN 0.369 nan 8.360 nan 0.000 0.409 20 F N 0.516 120.505 119.950 0.066 0.000 2.685 20 F HA 0.603 5.127 4.527 -0.004 0.000 0.315 20 F C -1.250 174.588 175.800 0.064 0.000 1.126 20 F CA -1.261 56.779 58.000 0.065 0.000 0.950 20 F CB 1.098 40.150 39.000 0.087 0.000 1.360 20 F HN 0.225 nan 8.300 nan 0.000 0.469 21 R N 1.517 122.141 120.500 0.205 0.000 2.562 21 R HA 0.671 5.008 4.340 -0.005 0.000 0.298 21 R C -1.754 174.679 176.300 0.222 0.000 0.961 21 R CA -1.164 54.977 56.100 0.068 0.000 0.881 21 R CB 2.402 32.720 30.300 0.030 0.000 1.159 21 R HN 0.759 nan 8.270 nan 0.000 0.450 22 L N 2.311 123.629 121.223 0.159 0.000 2.272 22 L HA 0.310 4.647 4.340 -0.005 0.000 0.289 22 L C -0.871 176.116 176.870 0.195 0.000 1.032 22 L CA 0.137 55.074 54.840 0.162 0.000 0.810 22 L CB 1.416 43.509 42.059 0.057 0.000 1.205 22 L HN 0.521 nan 8.230 nan 0.000 0.422 23 Q N 4.173 124.067 119.800 0.157 0.000 2.333 23 Q HA 0.668 5.005 4.340 -0.005 0.000 0.267 23 Q C -1.430 174.678 176.000 0.179 0.000 1.012 23 Q CA -0.875 55.015 55.803 0.146 0.000 0.824 23 Q CB 2.854 31.641 28.738 0.083 0.000 1.290 23 Q HN 0.535 nan 8.270 nan 0.000 0.449 24 V N 2.684 122.741 119.914 0.238 0.000 2.444 24 V HA 0.405 4.522 4.120 -0.005 0.000 0.294 24 V C -0.748 175.477 176.094 0.218 0.000 1.022 24 V CA -0.776 61.686 62.300 0.270 0.000 0.850 24 V CB 1.768 33.833 31.823 0.403 0.000 0.992 24 V HN 0.545 nan 8.190 nan 0.000 0.426 25 V N 4.932 124.942 119.914 0.159 0.000 2.513 25 V HA 0.950 5.067 4.120 -0.005 0.000 0.299 25 V C 0.114 176.309 176.094 0.169 0.000 1.035 25 V CA -0.087 62.273 62.300 0.100 0.000 0.889 25 V CB 1.663 33.522 31.823 0.061 0.000 0.988 25 V HN 1.095 nan 8.190 nan 0.000 0.440 26 A N 5.140 128.061 122.820 0.168 0.000 2.365 26 A HA 0.675 4.993 4.320 -0.005 0.000 0.318 26 A C -0.596 177.100 177.584 0.187 0.000 1.091 26 A CA -0.718 51.481 52.037 0.271 0.000 0.763 26 A CB 1.583 20.818 19.000 0.392 0.000 1.248 26 A HN 0.882 nan 8.150 nan 0.000 0.442 27 Q N 1.938 121.874 119.800 0.225 0.000 2.377 27 Q HA 0.368 4.706 4.340 -0.005 0.000 0.249 27 Q C -1.232 174.841 176.000 0.122 0.000 1.005 27 Q CA -0.058 55.830 55.803 0.141 0.000 0.912 27 Q CB 0.213 29.031 28.738 0.133 0.000 1.223 27 Q HN 0.812 nan 8.270 nan 0.000 0.459 28 H N 4.760 123.790 119.070 -0.066 0.000 3.086 28 H HA 0.183 4.736 4.556 -0.005 0.000 0.353 28 H C -2.497 172.772 175.328 -0.099 0.000 1.134 28 H CA -1.558 54.385 56.048 -0.175 0.000 1.248 28 H CB 2.414 31.950 29.762 -0.377 0.000 1.878 28 H HN 0.449 nan 8.280 nan 0.000 0.527 29 P HA -0.080 nan 4.420 nan 0.000 0.225 29 P C -0.087 177.287 177.300 0.123 0.000 1.156 29 P CA 0.436 63.532 63.100 -0.007 0.000 0.787 29 P CB 0.463 32.115 31.700 -0.080 0.000 0.802 30 N N 0.744 119.660 118.700 0.360 0.000 2.705 30 N HA -0.172 4.565 4.740 -0.005 0.000 0.255 30 N C -0.162 175.442 175.510 0.157 0.000 1.008 30 N CA 0.953 54.158 53.050 0.259 0.000 0.742 30 N CB -1.531 37.029 38.487 0.123 0.000 0.906 30 N HN 0.378 nan 8.380 nan 0.000 0.541 31 E N 1.040 121.337 120.200 0.161 0.000 2.366 31 E HA 0.118 4.466 4.350 -0.005 0.000 0.266 31 E C -1.159 175.520 176.600 0.133 0.000 1.015 31 E CA -1.429 55.033 56.400 0.103 0.000 0.906 31 E CB 0.771 30.517 29.700 0.078 0.000 0.979 31 E HN 0.214 nan 8.360 nan 0.000 0.443 32 P HA 0.040 nan 4.420 nan 0.000 0.227 32 P C 0.562 177.901 177.300 0.065 0.000 1.161 32 P CA 1.184 64.296 63.100 0.020 0.000 0.788 32 P CB 0.418 32.091 31.700 -0.044 0.000 0.822 33 G N -0.379 108.460 108.800 0.065 0.000 2.175 33 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.244 33 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.244 33 G C 0.836 175.756 174.900 0.034 0.000 0.982 33 G CA 0.754 45.890 45.100 0.060 0.000 0.641 33 G HN 0.502 nan 8.290 nan 0.000 0.527 34 T N -2.225 112.341 114.554 0.020 0.000 3.010 34 T HA 0.454 4.801 4.350 -0.005 0.000 0.257 34 T C 1.012 175.715 174.700 0.006 0.000 1.020 34 T CA 0.115 62.220 62.100 0.009 0.000 0.938 34 T CB 0.558 69.425 68.868 -0.002 0.000 1.049 34 T HN 0.494 nan 8.240 nan 0.000 0.522 35 R N 1.149 121.653 120.500 0.007 0.000 2.531 35 R HA 0.664 5.001 4.340 -0.005 0.000 0.273 35 R C -0.182 176.122 176.300 0.007 0.000 1.070 35 R CA -0.480 55.623 56.100 0.005 0.000 1.112 35 R CB 0.876 31.179 30.300 0.004 0.000 1.049 35 R HN 0.240 nan 8.270 nan 0.000 0.508 36 R N 0.673 121.176 120.500 0.004 0.000 2.778 36 R HA 0.176 4.513 4.340 -0.005 0.000 0.277 36 R C -0.644 175.658 176.300 0.003 0.000 0.977 36 R CA -0.935 55.168 56.100 0.004 0.000 0.950 36 R CB 1.297 31.599 30.300 0.003 0.000 1.165 36 R HN 0.688 nan 8.270 nan 0.000 0.474 37 D N 0.848 121.251 120.400 0.004 0.000 2.440 37 D HA 0.150 4.788 4.640 -0.005 0.000 0.269 37 D C 0.895 177.196 176.300 0.002 0.000 1.249 37 D CA -0.470 53.532 54.000 0.003 0.000 1.055 37 D CB 0.249 41.051 40.800 0.003 0.000 1.104 37 D HN 0.427 nan 8.370 nan 0.000 0.561 38 A N -0.827 121.994 122.820 0.001 0.000 2.019 38 A HA -0.187 4.130 4.320 -0.005 0.000 0.219 38 A C 1.714 179.298 177.584 0.001 0.000 1.164 38 A CA 1.318 53.355 52.037 0.001 0.000 0.644 38 A CB -0.790 18.210 19.000 0.001 0.000 0.805 38 A HN 0.643 nan 8.150 nan 0.000 0.449 39 E N -1.694 118.507 120.200 0.002 0.000 2.479 39 E HA 0.280 4.627 4.350 -0.005 0.000 0.193 39 E C 1.050 177.651 176.600 0.003 0.000 1.049 39 E CA 0.234 56.636 56.400 0.002 0.000 0.870 39 E CB -0.004 29.698 29.700 0.003 0.000 0.944 39 E HN 0.717 nan 8.360 nan 0.000 0.492 40 G N 2.550 111.351 108.800 0.003 0.000 2.141 40 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.242 40 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.242 40 G C 0.190 175.092 174.900 0.004 0.000 0.982 40 G CA 0.295 45.396 45.100 0.003 0.000 0.662 40 G HN 0.205 nan 8.290 nan 0.000 0.527 41 K N 0.463 120.866 120.400 0.005 0.000 2.205 41 K HA 0.633 4.951 4.320 -0.005 0.000 0.279 41 K C 0.947 177.551 176.600 0.008 0.000 1.027 41 K CA -0.844 55.447 56.287 0.006 0.000 0.932 41 K CB 0.356 32.859 32.500 0.006 0.000 1.032 41 K HN 0.189 nan 8.250 nan 0.000 0.466 42 L N 4.528 125.757 121.223 0.010 0.000 2.456 42 L HA 0.089 4.426 4.340 -0.005 0.000 0.272 42 L C 0.160 177.038 176.870 0.014 0.000 1.189 42 L CA -0.313 54.534 54.840 0.012 0.000 0.846 42 L CB 0.387 42.455 42.059 0.015 0.000 1.111 42 L HN 0.503 nan 8.230 nan 0.000 0.475 43 I N 4.128 124.708 120.570 0.016 0.000 2.304 43 I HA 0.278 4.446 4.170 -0.005 0.000 0.291 43 I C -1.964 174.170 176.117 0.027 0.000 1.018 43 I CA -2.513 58.798 61.300 0.018 0.000 1.260 43 I CB 0.777 38.785 38.000 0.014 0.000 1.390 43 I HN 0.261 nan 8.210 nan 0.000 0.475 44 P HA 0.014 nan 4.420 nan 0.000 0.265 44 P C -0.159 177.176 177.300 0.058 0.000 1.187 44 P CA -0.004 63.119 63.100 0.039 0.000 0.766 44 P CB 0.565 32.283 31.700 0.030 0.000 0.820 45 A N 3.497 126.367 122.820 0.083 0.000 2.483 45 A HA 0.293 4.610 4.320 -0.005 0.000 0.238 45 A C 0.359 178.019 177.584 0.127 0.000 1.070 45 A CA 0.460 52.583 52.037 0.144 0.000 0.770 45 A CB -0.246 18.879 19.000 0.208 0.000 1.008 45 A HN 0.578 nan 8.150 nan 0.000 0.497 46 K N 1.627 122.138 120.400 0.186 0.000 2.713 46 K HA 0.370 4.687 4.320 -0.005 0.000 0.304 46 K C -1.930 174.857 176.600 0.312 0.000 1.240 46 K CA -0.313 56.062 56.287 0.147 0.000 1.080 46 K CB 0.616 33.169 32.500 0.088 0.000 1.387 46 K HN 0.845 nan 8.250 nan 0.000 0.527 47 Y N 1.087 121.456 120.300 0.116 0.000 2.553 47 Y HA 0.583 5.131 4.550 -0.004 0.000 0.347 47 Y C -0.490 175.324 175.900 -0.144 0.000 1.019 47 Y CA -1.452 56.652 58.100 0.007 0.000 1.032 47 Y CB 0.887 39.350 38.460 0.005 0.000 1.284 47 Y HN 0.189 nan 8.280 nan 0.000 0.466 48 I N 3.608 124.052 120.570 -0.209 0.000 2.598 48 I HA 0.020 4.187 4.170 -0.005 0.000 0.284 48 I C 0.165 176.300 176.117 0.031 0.000 1.140 48 I CA 0.190 61.375 61.300 -0.192 0.000 1.420 48 I CB 0.585 38.462 38.000 -0.205 0.000 1.387 48 I HN 0.829 nan 8.210 nan 0.000 0.553 49 N N 6.756 125.437 118.700 -0.032 0.000 2.159 49 N HA 0.171 4.908 4.740 -0.005 0.000 0.217 49 N C -0.584 174.931 175.510 0.009 0.000 1.223 49 N CA -0.185 52.881 53.050 0.026 0.000 0.896 49 N CB 0.825 39.282 38.487 -0.049 0.000 1.064 49 N HN 0.435 nan 8.380 nan 0.000 0.518 50 L N 0.240 121.455 121.223 -0.015 0.000 2.565 50 L HA 0.596 4.933 4.340 -0.005 0.000 0.261 50 L C -1.935 174.908 176.870 -0.045 0.000 0.932 50 L CA -0.683 54.146 54.840 -0.019 0.000 0.878 50 L CB 2.322 44.384 42.059 0.006 0.000 1.333 50 L HN -0.143 nan 8.230 nan 0.000 0.409 51 V N 3.911 123.779 119.914 -0.077 0.000 2.525 51 V HA 0.580 4.697 4.120 -0.005 0.000 0.299 51 V C -0.764 175.293 176.094 -0.061 0.000 1.034 51 V CA -0.562 61.683 62.300 -0.091 0.000 0.863 51 V CB 1.860 33.542 31.823 -0.235 0.000 0.999 51 V HN 0.767 nan 8.190 nan 0.000 0.423 52 E N 3.290 123.456 120.200 -0.057 0.000 2.210 52 E HA 0.646 4.993 4.350 -0.005 0.000 0.266 52 E C -1.405 175.048 176.600 -0.245 0.000 0.883 52 E CA -0.707 55.588 56.400 -0.174 0.000 0.761 52 E CB 2.913 32.544 29.700 -0.115 0.000 1.156 52 E HN 0.433 nan 8.360 nan 0.000 0.412 53 V N 3.721 123.381 119.914 -0.424 0.000 2.398 53 V HA 0.353 4.471 4.120 -0.005 0.000 0.286 53 V C -1.044 174.841 176.094 -0.350 0.000 1.026 53 V CA -0.707 61.421 62.300 -0.286 0.000 0.868 53 V CB 0.229 31.837 31.823 -0.359 0.000 0.982 53 V HN 0.562 nan 8.190 nan 0.000 0.443 54 Y N 4.054 124.403 120.300 0.081 0.000 2.468 54 Y HA 0.694 5.241 4.550 -0.004 0.000 0.342 54 Y C -0.602 175.358 175.900 0.101 0.000 1.021 54 Y CA -1.162 56.978 58.100 0.067 0.000 1.079 54 Y CB 2.005 40.472 38.460 0.012 0.000 1.226 54 Y HN 0.587 nan 8.280 nan 0.000 0.460 55 F N 3.021 122.946 119.950 -0.042 0.000 2.539 55 F HA 0.413 4.938 4.527 -0.004 0.000 0.328 55 F C -0.272 175.410 175.800 -0.196 0.000 1.148 55 F CA -1.037 56.765 58.000 -0.329 0.000 0.940 55 F CB 1.052 39.684 39.000 -0.613 0.000 1.194 55 F HN 0.642 nan 8.300 nan 0.000 0.438 56 E N 4.105 123.872 120.200 -0.721 0.000 2.297 56 E HA -0.226 4.122 4.350 -0.005 0.000 0.228 56 E C 1.033 177.505 176.600 -0.213 0.000 1.213 56 E CA 1.262 57.354 56.400 -0.513 0.000 0.712 56 E CB -1.487 27.838 29.700 -0.625 0.000 1.202 56 E HN 1.317 nan 8.360 nan 0.000 0.376 57 G N 0.225 108.951 108.800 -0.122 0.000 2.153 57 G HA2 -0.359 3.598 3.960 -0.005 0.000 0.252 57 G HA3 -0.359 3.598 3.960 -0.005 0.000 0.252 57 G C 0.024 174.956 174.900 0.053 0.000 0.994 57 G CA 0.801 45.873 45.100 -0.046 0.000 0.698 57 G HN 0.449 nan 8.290 nan 0.000 0.521 58 E N -0.266 120.002 120.200 0.114 0.000 2.256 58 E HA 0.502 4.849 4.350 -0.005 0.000 0.268 58 E C -0.030 176.671 176.600 0.167 0.000 0.877 58 E CA -1.019 55.466 56.400 0.141 0.000 0.757 58 E CB 0.960 30.708 29.700 0.080 0.000 1.183 58 E HN 0.188 nan 8.360 nan 0.000 0.418 59 K N 3.143 123.607 120.400 0.107 0.000 2.416 59 K HA 0.104 4.421 4.320 -0.005 0.000 0.283 59 K C 0.511 177.065 176.600 -0.076 0.000 1.037 59 K CA 0.131 56.312 56.287 -0.177 0.000 0.995 59 K CB 0.648 33.012 32.500 -0.226 0.000 0.938 59 K HN 0.426 nan 8.250 nan 0.000 0.475 60 V N 0.447 120.314 119.914 -0.078 0.000 3.502 60 V HA 0.517 4.634 4.120 -0.005 0.000 0.288 60 V C -0.015 176.149 176.094 0.117 0.000 1.461 60 V CA 0.238 62.574 62.300 0.059 0.000 1.029 60 V CB 0.066 31.948 31.823 0.099 0.000 0.843 60 V HN 0.675 nan 8.190 nan 0.000 0.438 61 A N 0.005 122.808 122.820 -0.029 0.000 2.608 61 A HA 0.821 5.138 4.320 -0.005 0.000 0.292 61 A C -1.203 176.292 177.584 -0.148 0.000 1.066 61 A CA -0.185 51.826 52.037 -0.043 0.000 0.676 61 A CB 1.900 20.860 19.000 -0.066 0.000 1.277 61 A HN 0.420 nan 8.150 nan 0.000 0.413 62 E N -0.054 120.142 120.200 -0.006 0.000 2.392 62 E HA 0.685 5.032 4.350 -0.005 0.000 0.279 62 E C -1.342 175.350 176.600 0.153 0.000 0.964 62 E CA -0.479 55.928 56.400 0.012 0.000 0.777 62 E CB 2.175 31.861 29.700 -0.022 0.000 1.249 62 E HN 1.708 nan 8.360 nan 0.000 0.449 63 A N 3.219 126.108 122.820 0.115 0.000 2.486 63 A HA 0.691 5.008 4.320 -0.005 0.000 0.300 63 A C -1.160 176.426 177.584 0.004 0.000 1.048 63 A CA -0.707 51.378 52.037 0.080 0.000 0.696 63 A CB 1.515 20.566 19.000 0.085 0.000 1.278 63 A HN 0.589 nan 8.150 nan 0.000 0.405 64 R N 2.712 123.221 120.500 0.015 0.000 2.477 64 R HA 0.320 4.658 4.340 -0.005 0.000 0.285 64 R C -2.048 174.277 176.300 0.042 0.000 1.415 64 R CA -1.411 54.703 56.100 0.023 0.000 1.446 64 R CB 0.933 31.250 30.300 0.030 0.000 1.110 64 R HN 0.500 nan 8.270 nan 0.000 0.590 65 P HA -0.187 nan 4.420 nan 0.000 0.217 65 P C 0.589 177.938 177.300 0.082 0.000 1.148 65 P CA 1.508 64.671 63.100 0.105 0.000 0.834 65 P CB 0.247 32.055 31.700 0.181 0.000 0.783 66 G N -0.843 108.022 108.800 0.109 0.000 2.782 66 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.228 66 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.228 66 G C -2.756 172.091 174.900 -0.089 0.000 1.372 66 G CA -0.424 44.714 45.100 0.064 0.000 0.862 66 G HN 0.216 nan 8.290 nan 0.000 0.547 67 P HA 0.504 nan 4.420 nan 0.000 0.279 67 P C 0.261 177.363 177.300 -0.330 0.000 1.276 67 P CA 0.925 63.663 63.100 -0.603 0.000 0.801 67 P CB 1.340 32.759 31.700 -0.469 0.000 1.127 68 S N -1.236 114.266 115.700 -0.329 0.000 3.667 68 S HA -0.087 4.380 4.470 -0.005 0.000 0.405 68 S C 0.162 174.687 174.600 -0.125 0.000 0.913 68 S CA 0.866 58.960 58.200 -0.176 0.000 1.288 68 S CB -1.908 61.217 63.200 -0.125 0.000 0.905 68 S HN 0.899 nan 8.310 nan 0.000 0.550 69 T N -0.047 114.437 114.554 -0.118 0.000 2.940 69 T HA 0.810 5.157 4.350 -0.005 0.000 0.288 69 T C 0.115 174.790 174.700 -0.043 0.000 1.045 69 T CA -0.529 61.532 62.100 -0.065 0.000 1.018 69 T CB 1.788 70.636 68.868 -0.035 0.000 1.151 69 T HN 0.275 nan 8.240 nan 0.000 0.529 70 S N 0.464 116.140 115.700 -0.041 0.000 2.616 70 S HA 0.678 5.145 4.470 -0.005 0.000 0.277 70 S C 0.482 175.068 174.600 -0.022 0.000 1.234 70 S CA -0.810 57.370 58.200 -0.035 0.000 1.028 70 S CB 0.869 64.041 63.200 -0.047 0.000 0.988 70 S HN 1.082 nan 8.310 nan 0.000 0.522 71 A N 2.423 125.238 122.820 -0.009 0.000 2.498 71 A HA 0.351 4.668 4.320 -0.005 0.000 0.239 71 A C 0.462 178.040 177.584 -0.010 0.000 1.068 71 A CA -0.422 51.619 52.037 0.006 0.000 0.766 71 A CB -0.404 18.598 19.000 0.003 0.000 1.003 71 A HN 0.910 nan 8.150 nan 0.000 0.497 72 N N -0.207 118.499 118.700 0.010 0.000 2.671 72 N HA -0.109 4.628 4.740 -0.005 0.000 0.261 72 N C -2.474 172.998 175.510 -0.063 0.000 1.053 72 N CA 1.140 54.190 53.050 0.001 0.000 0.732 72 N CB -1.658 36.832 38.487 0.005 0.000 0.887 72 N HN 0.663 nan 8.380 nan 0.000 0.546 73 P HA 0.152 nan 4.420 nan 0.000 0.272 73 P C -0.067 176.973 177.300 -0.434 0.000 1.230 73 P CA -0.444 62.465 63.100 -0.319 0.000 0.788 73 P CB 1.139 32.576 31.700 -0.438 0.000 0.949 74 L N 3.032 123.952 121.223 -0.505 0.000 2.356 74 L HA 0.437 4.774 4.340 -0.005 0.000 0.277 74 L C -1.482 175.067 176.870 -0.534 0.000 0.996 74 L CA -0.933 53.679 54.840 -0.380 0.000 0.822 74 L CB 0.878 42.829 42.059 -0.181 0.000 1.256 74 L HN 0.319 nan 8.230 nan 0.000 0.413 75 Y N 3.277 123.566 120.300 -0.018 0.000 2.364 75 Y HA 0.725 5.272 4.550 -0.004 0.000 0.340 75 Y C 0.366 176.140 175.900 -0.209 0.000 0.975 75 Y CA -0.682 57.340 58.100 -0.131 0.000 1.089 75 Y CB 2.012 40.481 38.460 0.016 0.000 1.192 75 Y HN 0.686 nan 8.280 nan 0.000 0.454 76 A N 3.662 126.281 122.820 -0.335 0.000 2.365 76 A HA 0.911 5.228 4.320 -0.005 0.000 0.318 76 A C -1.695 175.478 177.584 -0.685 0.000 1.091 76 A CA -0.612 51.241 52.037 -0.306 0.000 0.763 76 A CB 0.641 19.528 19.000 -0.188 0.000 1.248 76 A HN 0.579 nan 8.150 nan 0.000 0.442 77 F N 0.829 120.688 119.950 -0.151 0.000 2.569 77 F HA 0.457 4.982 4.527 -0.003 0.000 0.312 77 F C 0.225 175.660 175.800 -0.609 0.000 1.109 77 F CA -0.494 57.279 58.000 -0.378 0.000 0.919 77 F CB 2.501 41.281 39.000 -0.367 0.000 1.211 77 F HN 0.443 nan 8.300 nan 0.000 0.446 78 K N 2.891 122.947 120.400 -0.572 0.000 2.156 78 K HA 0.718 5.036 4.320 -0.005 0.000 0.271 78 K C -1.480 174.546 176.600 -0.957 0.000 0.995 78 K CA -0.487 55.442 56.287 -0.597 0.000 0.890 78 K CB 1.369 33.661 32.500 -0.347 0.000 1.073 78 K HN 0.386 nan 8.250 nan 0.000 0.454 79 F N 0.660 120.261 119.950 -0.581 0.000 2.664 79 F HA 0.406 4.931 4.527 -0.004 0.000 0.317 79 F C -0.224 175.231 175.800 -0.576 0.000 1.108 79 F CA -1.018 56.630 58.000 -0.587 0.000 0.957 79 F CB 1.619 40.197 39.000 -0.703 0.000 1.365 79 F HN 0.210 nan 8.300 nan 0.000 0.475 80 K N 1.150 121.552 120.400 0.004 0.000 2.244 80 K HA 0.805 5.122 4.320 -0.005 0.000 0.260 80 K C -1.009 175.767 176.600 0.293 0.000 0.951 80 K CA -0.683 55.671 56.287 0.112 0.000 0.826 80 K CB 1.561 34.107 32.500 0.077 0.000 1.108 80 K HN 0.763 nan 8.250 nan 0.000 0.433 81 A N 4.145 127.229 122.820 0.440 0.000 2.396 81 A HA 0.152 4.469 4.320 -0.005 0.000 0.279 81 A C 0.067 177.745 177.584 0.155 0.000 1.165 81 A CA 0.015 52.259 52.037 0.345 0.000 0.824 81 A CB 0.146 19.275 19.000 0.215 0.000 1.100 81 A HN 1.026 nan 8.150 nan 0.000 0.516 82 E N 1.439 121.700 120.200 0.100 0.000 2.357 82 E HA 0.133 4.481 4.350 -0.005 0.000 0.202 82 E C -0.128 176.513 176.600 0.069 0.000 0.855 82 E CA 0.263 56.706 56.400 0.072 0.000 1.048 82 E CB 0.357 30.091 29.700 0.057 0.000 1.037 82 E HN 0.533 nan 8.360 nan 0.000 0.499 83 K N 0.528 120.982 120.400 0.090 0.000 2.508 83 K HA 0.573 4.891 4.320 -0.005 0.000 0.260 83 K C -0.893 175.809 176.600 0.171 0.000 0.949 83 K CA -0.650 55.703 56.287 0.110 0.000 0.834 83 K CB 2.176 34.746 32.500 0.116 0.000 1.365 83 K HN 0.081 nan 8.250 nan 0.000 0.437 84 A N 0.609 123.493 122.820 0.107 0.000 2.466 84 A HA 0.630 4.947 4.320 -0.005 0.000 0.238 84 A C 0.481 178.119 177.584 0.091 0.000 1.074 84 A CA 1.051 53.149 52.037 0.102 0.000 0.774 84 A CB 0.101 19.117 19.000 0.027 0.000 1.015 84 A HN 0.782 nan 8.150 nan 0.000 0.498 85 G N -0.824 107.993 108.800 0.028 0.000 2.320 85 G HA2 0.507 4.465 3.960 -0.005 0.000 0.296 85 G HA3 0.507 4.465 3.960 -0.005 0.000 0.296 85 G C -0.986 173.698 174.900 -0.360 0.000 1.306 85 G CA -0.130 44.718 45.100 -0.420 0.000 0.836 85 G HN 0.900 nan 8.290 nan 0.000 0.517 86 T N 0.665 114.866 114.554 -0.588 0.000 2.807 86 T HA 0.622 4.969 4.350 -0.005 0.000 0.279 86 T C -1.038 173.505 174.700 -0.261 0.000 0.993 86 T CA -0.076 61.870 62.100 -0.257 0.000 0.970 86 T CB 1.066 69.840 68.868 -0.157 0.000 0.950 86 T HN 0.303 nan 8.240 nan 0.000 0.441 87 F N 1.927 121.948 119.950 0.118 0.000 2.394 87 F HA 0.494 5.019 4.527 -0.004 0.000 0.340 87 F C 1.073 176.930 175.800 0.095 0.000 1.105 87 F CA -0.375 57.727 58.000 0.170 0.000 1.124 87 F CB 1.507 40.618 39.000 0.186 0.000 1.145 87 F HN 0.364 nan 8.300 nan 0.000 0.505 88 T N 5.000 119.737 114.554 0.305 0.000 2.841 88 T HA 0.653 5.001 4.350 -0.005 0.000 0.285 88 T C -0.815 174.054 174.700 0.281 0.000 0.991 88 T CA -0.421 61.806 62.100 0.211 0.000 0.966 88 T CB 1.075 69.999 68.868 0.094 0.000 0.962 88 T HN 0.159 nan 8.240 nan 0.000 0.438 89 I N 3.056 123.748 120.570 0.203 0.000 2.406 89 I HA 0.432 4.600 4.170 -0.005 0.000 0.290 89 I C -0.067 176.140 176.117 0.149 0.000 0.999 89 I CA -0.583 60.823 61.300 0.176 0.000 1.124 89 I CB 1.705 39.783 38.000 0.130 0.000 1.289 89 I HN 0.325 nan 8.210 nan 0.000 0.441 90 K N 6.510 127.014 120.400 0.174 0.000 2.323 90 K HA 0.761 5.078 4.320 -0.005 0.000 0.259 90 K C -1.419 175.235 176.600 0.090 0.000 0.947 90 K CA -0.715 55.642 56.287 0.116 0.000 0.819 90 K CB 1.911 34.502 32.500 0.152 0.000 1.109 90 K HN 0.272 nan 8.250 nan 0.000 0.429 91 L N 2.256 123.520 121.223 0.067 0.000 2.342 91 L HA 0.550 4.888 4.340 -0.005 0.000 0.271 91 L C -0.452 176.509 176.870 0.151 0.000 1.008 91 L CA -0.585 54.331 54.840 0.126 0.000 0.818 91 L CB 1.585 43.810 42.059 0.277 0.000 1.296 91 L HN 0.436 nan 8.230 nan 0.000 0.427 92 K N 0.696 121.201 120.400 0.175 0.000 2.469 92 K HA 0.585 4.902 4.320 -0.005 0.000 0.254 92 K C -1.612 175.077 176.600 0.149 0.000 0.939 92 K CA -0.947 55.443 56.287 0.172 0.000 0.812 92 K CB 2.496 35.042 32.500 0.077 0.000 1.301 92 K HN 0.736 nan 8.250 nan 0.000 0.433 93 D N -1.053 119.445 120.400 0.164 0.000 2.467 93 D HA 0.107 4.744 4.640 -0.005 0.000 0.245 93 D C 0.876 177.136 176.300 -0.066 0.000 1.038 93 D CA -0.642 53.363 54.000 0.008 0.000 1.038 93 D CB 0.802 41.644 40.800 0.070 0.000 1.278 93 D HN 0.490 nan 8.370 nan 0.000 0.564 94 T N -3.129 111.284 114.554 -0.235 0.000 2.977 94 T HA -0.130 4.217 4.350 -0.005 0.000 0.271 94 T C 0.748 175.389 174.700 -0.097 0.000 1.105 94 T CA 1.057 63.005 62.100 -0.253 0.000 1.116 94 T CB -0.296 68.271 68.868 -0.501 0.000 0.878 94 T HN 0.298 nan 8.240 nan 0.000 0.509 95 D N 1.037 121.421 120.400 -0.026 0.000 2.348 95 D HA 0.236 4.874 4.640 -0.005 0.000 0.211 95 D C 1.766 178.085 176.300 0.032 0.000 0.998 95 D CA 1.004 55.013 54.000 0.015 0.000 0.873 95 D CB -0.082 40.745 40.800 0.045 0.000 0.925 95 D HN 0.634 nan 8.370 nan 0.000 0.524 96 G N 0.995 109.822 108.800 0.044 0.000 2.179 96 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.220 96 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.220 96 G C 0.141 175.092 174.900 0.085 0.000 0.990 96 G CA 0.037 45.166 45.100 0.049 0.000 0.646 96 G HN 0.321 nan 8.290 nan 0.000 0.517 97 D N 1.241 121.732 120.400 0.151 0.000 2.357 97 D HA 0.601 5.238 4.640 -0.005 0.000 0.242 97 D C 1.024 177.466 176.300 0.235 0.000 1.153 97 D CA 1.123 55.250 54.000 0.212 0.000 0.918 97 D CB 1.014 42.017 40.800 0.339 0.000 1.181 97 D HN 0.543 nan 8.370 nan 0.000 0.435 98 T N -1.335 113.227 114.554 0.014 0.000 2.901 98 T HA 0.811 5.158 4.350 -0.005 0.000 0.293 98 T C -0.066 174.054 174.700 -0.966 0.000 1.084 98 T CA -0.926 61.022 62.100 -0.254 0.000 1.008 98 T CB 1.689 70.471 68.868 -0.143 0.000 1.170 98 T HN 0.355 nan 8.240 nan 0.000 0.509 99 G N -0.260 108.001 108.800 -0.898 0.000 2.667 99 G HA2 0.642 4.599 3.960 -0.005 0.000 0.298 99 G HA3 0.642 4.599 3.960 -0.005 0.000 0.298 99 G C -1.851 172.888 174.900 -0.269 0.000 1.377 99 G CA -0.752 43.830 45.100 -0.862 0.000 0.964 99 G HN 0.943 nan 8.290 nan 0.000 0.493 100 E N -0.247 119.867 120.200 -0.144 0.000 2.352 100 E HA 0.647 4.994 4.350 -0.005 0.000 0.280 100 E C -1.049 175.558 176.600 0.012 0.000 0.930 100 E CA -0.806 55.572 56.400 -0.037 0.000 0.765 100 E CB 2.227 31.897 29.700 -0.049 0.000 1.219 100 E HN 0.981 nan 8.360 nan 0.000 0.434 101 A N 1.851 124.706 122.820 0.058 0.000 2.594 101 A HA 0.823 5.140 4.320 -0.005 0.000 0.291 101 A C -1.264 176.378 177.584 0.097 0.000 1.105 101 A CA -0.313 51.770 52.037 0.077 0.000 0.694 101 A CB 1.869 20.932 19.000 0.105 0.000 1.291 101 A HN 0.640 nan 8.150 nan 0.000 0.410 102 S N -0.730 115.028 115.700 0.097 0.000 2.588 102 S HA 0.846 5.313 4.470 -0.005 0.000 0.275 102 S C -1.326 173.353 174.600 0.132 0.000 1.130 102 S CA -0.511 57.761 58.200 0.121 0.000 0.855 102 S CB 1.426 64.672 63.200 0.076 0.000 1.116 102 S HN 2.220 nan 8.310 nan 0.000 0.472 103 V N 1.205 121.231 119.914 0.186 0.000 2.891 103 V HA 0.541 4.659 4.120 -0.005 0.000 0.304 103 V C -1.695 174.534 176.094 0.226 0.000 1.171 103 V CA -0.697 61.711 62.300 0.179 0.000 0.943 103 V CB 2.105 34.034 31.823 0.177 0.000 1.037 103 V HN 1.040 nan 8.190 nan 0.000 0.427 104 K N 4.793 125.279 120.400 0.143 0.000 2.172 104 K HA 0.538 4.856 4.320 -0.005 0.000 0.276 104 K C -0.907 175.775 176.600 0.137 0.000 1.013 104 K CA -0.605 55.752 56.287 0.118 0.000 0.913 104 K CB 1.761 34.289 32.500 0.045 0.000 1.055 104 K HN 0.497 nan 8.250 nan 0.000 0.461 105 L N 3.057 124.378 121.223 0.163 0.000 2.257 105 L HA 0.225 4.563 4.340 -0.005 0.000 0.290 105 L C -0.880 176.009 176.870 0.033 0.000 1.044 105 L CA 0.308 55.207 54.840 0.099 0.000 0.810 105 L CB 0.683 42.848 42.059 0.176 0.000 1.193 105 L HN 0.558 nan 8.230 nan 0.000 0.425 106 E N 5.473 125.664 120.200 -0.016 0.000 2.210 106 E HA 0.465 4.812 4.350 -0.005 0.000 0.266 106 E C -0.969 175.608 176.600 -0.038 0.000 0.883 106 E CA -0.708 55.684 56.400 -0.015 0.000 0.761 106 E CB 2.094 31.789 29.700 -0.008 0.000 1.156 106 E HN 0.580 nan 8.360 nan 0.000 0.412 107 L N 0.000 121.210 121.223 -0.022 0.000 2.949 107 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 107 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 107 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502