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 3abm_1_S DATA FIRST_RESID 4 DATA SEQUENCE GGVPTDEEQA TGLEREVMLA ARKGQDPYNI LAPKATSGTK EDPNLVPSIT DATA SEQUENCE NKRIVGCICE EDNSTVIWFW LHKGEAQRCP SCGTHYKLVP HQL 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.900 174.900 -0.000 0.000 0.946 4 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 5 G N -2.160 106.640 108.800 -0.000 0.000 2.176 5 G HA2 0.002 3.962 3.960 -0.000 0.000 0.232 5 G HA3 0.002 3.962 3.960 -0.000 0.000 0.232 5 G C 0.173 175.073 174.900 -0.001 0.000 0.986 5 G CA 0.620 45.720 45.100 -0.000 0.000 0.643 5 G HN 1.596 nan 8.290 nan 0.000 0.522 6 V N 3.612 123.525 119.914 -0.001 0.000 2.370 6 V HA 0.525 4.645 4.120 -0.000 0.000 0.279 6 V C -1.010 175.084 176.094 -0.001 0.000 1.029 6 V CA -1.391 60.909 62.300 -0.001 0.000 0.870 6 V CB 1.418 33.240 31.823 -0.001 0.000 0.984 6 V HN 0.302 nan 8.190 nan 0.000 0.451 7 P HA 0.182 nan 4.420 nan 0.000 0.269 7 P C -0.061 177.238 177.300 -0.001 0.000 1.209 7 P CA -0.043 63.056 63.100 -0.001 0.000 0.776 7 P CB 0.441 32.140 31.700 -0.002 0.000 0.876 8 T N -1.938 112.616 114.554 -0.001 0.000 2.881 8 T HA 0.168 4.518 4.350 -0.000 0.000 0.278 8 T C 0.909 175.609 174.700 -0.001 0.000 0.982 8 T CA -0.580 61.520 62.100 -0.001 0.000 0.989 8 T CB 0.787 69.655 68.868 0.000 0.000 1.058 8 T HN 0.194 nan 8.240 nan 0.000 0.529 9 D N 0.168 120.568 120.400 -0.001 0.000 2.123 9 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 9 D C 1.901 178.201 176.300 -0.000 0.000 0.992 9 D CA 1.434 55.433 54.000 -0.002 0.000 0.833 9 D CB -0.310 40.489 40.800 -0.002 0.000 0.954 9 D HN 0.814 nan 8.370 nan 0.000 0.455 10 E N 1.272 121.473 120.200 0.001 0.000 2.097 10 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 10 E C 1.758 178.359 176.600 0.002 0.000 1.000 10 E CA 1.492 57.894 56.400 0.003 0.000 0.804 10 E CB -0.128 29.575 29.700 0.004 0.000 0.740 10 E HN 0.380 nan 8.360 nan 0.000 0.454 11 E N -0.692 119.508 120.200 0.001 0.000 2.106 11 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 11 E C 1.901 178.501 176.600 0.000 0.000 0.984 11 E CA 1.325 57.726 56.400 0.001 0.000 0.806 11 E CB 0.007 29.707 29.700 0.001 0.000 0.750 11 E HN 0.349 nan 8.360 nan 0.000 0.458 12 Q N -0.367 119.432 119.800 -0.001 0.000 2.143 12 Q HA 0.239 4.579 4.340 -0.000 0.000 0.242 12 Q C -0.154 175.843 176.000 -0.004 0.000 0.790 12 Q CA 0.001 55.803 55.803 -0.003 0.000 0.954 12 Q CB 0.783 29.519 28.738 -0.003 0.000 1.155 12 Q HN 0.118 nan 8.270 nan 0.000 0.474 13 A N 0.742 123.559 122.820 -0.005 0.000 2.555 13 A HA 0.325 4.645 4.320 -0.000 0.000 0.233 13 A C 0.196 177.775 177.584 -0.008 0.000 1.060 13 A CA 1.015 53.047 52.037 -0.008 0.000 0.759 13 A CB 0.506 19.501 19.000 -0.008 0.000 0.995 13 A HN 0.306 nan 8.150 nan 0.000 0.506 14 T N 0.012 114.558 114.554 -0.014 0.000 2.696 14 T HA 0.642 4.992 4.350 -0.000 0.000 0.291 14 T C 0.857 175.544 174.700 -0.022 0.000 1.095 14 T CA 1.109 63.201 62.100 -0.013 0.000 1.026 14 T CB 0.595 69.457 68.868 -0.010 0.000 1.390 14 T HN 2.566 nan 8.240 nan 0.000 0.513 15 G N 1.116 109.904 108.800 -0.020 0.000 2.632 15 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.322 15 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.322 15 G C 0.935 175.802 174.900 -0.055 0.000 1.326 15 G CA 0.814 45.895 45.100 -0.031 0.000 0.986 15 G HN 1.065 nan 8.290 nan 0.000 0.541 16 L N 0.818 121.981 121.223 -0.099 0.000 2.093 16 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 16 L C 2.701 179.477 176.870 -0.157 0.000 1.085 16 L CA 2.947 57.672 54.840 -0.190 0.000 0.755 16 L CB -0.768 41.127 42.059 -0.272 0.000 0.904 16 L HN 0.818 nan 8.230 nan 0.000 0.435 17 E N -0.438 119.701 120.200 -0.102 0.000 2.065 17 E HA -0.346 4.004 4.350 -0.000 0.000 0.201 17 E C 2.436 179.009 176.600 -0.046 0.000 1.016 17 E CA 1.783 58.141 56.400 -0.071 0.000 0.818 17 E CB -0.219 29.453 29.700 -0.046 0.000 0.749 17 E HN 0.453 nan 8.360 nan 0.000 0.453 18 R N 0.317 120.798 120.500 -0.031 0.000 2.096 18 R HA -0.197 4.143 4.340 -0.000 0.000 0.240 18 R C 2.282 178.588 176.300 0.009 0.000 1.139 18 R CA 2.106 58.201 56.100 -0.008 0.000 0.952 18 R CB -0.126 30.172 30.300 -0.003 0.000 0.854 18 R HN 0.297 nan 8.270 nan 0.000 0.436 19 E N -0.446 119.761 120.200 0.011 0.000 2.085 19 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 19 E C 1.990 178.652 176.600 0.103 0.000 0.994 19 E CA 1.576 58.020 56.400 0.073 0.000 0.801 19 E CB -0.029 29.745 29.700 0.124 0.000 0.743 19 E HN 0.195 nan 8.360 nan 0.000 0.453 20 V N 1.387 121.324 119.914 0.038 0.000 2.427 20 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 20 V C 2.285 178.416 176.094 0.062 0.000 1.051 20 V CA 1.574 63.921 62.300 0.078 0.000 1.048 20 V CB -0.308 31.506 31.823 -0.014 0.000 0.666 20 V HN 0.328 nan 8.190 nan 0.000 0.456 21 M N -0.950 118.668 119.600 0.031 0.000 2.200 21 M HA -0.100 4.380 4.480 -0.000 0.000 0.265 21 M C 2.045 178.363 176.300 0.032 0.000 1.066 21 M CA 1.809 57.123 55.300 0.024 0.000 1.127 21 M CB -0.033 32.573 32.600 0.011 0.000 1.379 21 M HN 0.258 nan 8.290 nan 0.000 0.420 22 L N -0.079 121.167 121.223 0.038 0.000 2.027 22 L HA -0.115 4.225 4.340 -0.000 0.000 0.206 22 L C 2.786 179.681 176.870 0.042 0.000 1.074 22 L CA 1.107 55.969 54.840 0.037 0.000 0.745 22 L CB -0.995 41.088 42.059 0.040 0.000 0.898 22 L HN 0.365 nan 8.230 nan 0.000 0.433 23 A N 0.297 123.153 122.820 0.061 0.000 1.883 23 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 23 A C 2.537 180.147 177.584 0.043 0.000 1.186 23 A CA 2.013 54.084 52.037 0.057 0.000 0.624 23 A CB -0.858 18.194 19.000 0.086 0.000 0.822 23 A HN 0.414 nan 8.150 nan 0.000 0.444 24 A N -0.214 122.634 122.820 0.047 0.000 1.940 24 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 24 A C 2.264 179.863 177.584 0.025 0.000 1.176 24 A CA 1.997 54.055 52.037 0.035 0.000 0.631 24 A CB -0.551 18.468 19.000 0.033 0.000 0.814 24 A HN 0.636 nan 8.150 nan 0.000 0.446 25 R N 0.047 120.562 120.500 0.024 0.000 2.081 25 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 25 R C 1.432 177.742 176.300 0.016 0.000 1.131 25 R CA 1.813 57.924 56.100 0.018 0.000 0.960 25 R CB -0.259 30.052 30.300 0.018 0.000 0.856 25 R HN 0.432 nan 8.270 nan 0.000 0.436 26 K N -0.277 120.134 120.400 0.018 0.000 2.551 26 K HA 0.077 4.397 4.320 -0.000 0.000 0.192 26 K C 0.487 177.095 176.600 0.012 0.000 1.027 26 K CA 0.510 56.806 56.287 0.014 0.000 1.059 26 K CB 0.314 32.822 32.500 0.015 0.000 0.831 26 K HN 0.541 nan 8.250 nan 0.000 0.508 27 G N 1.853 110.662 108.800 0.014 0.000 2.249 27 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.273 27 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.273 27 G C -0.336 174.570 174.900 0.010 0.000 1.036 27 G CA 0.286 45.393 45.100 0.012 0.000 0.824 27 G HN 0.372 nan 8.290 nan 0.000 0.504 28 Q N -0.980 118.827 119.800 0.012 0.000 2.297 28 Q HA 0.606 4.946 4.340 -0.000 0.000 0.268 28 Q C -0.644 175.360 176.000 0.007 0.000 1.045 28 Q CA -0.757 55.048 55.803 0.003 0.000 0.861 28 Q CB 1.645 30.381 28.738 -0.003 0.000 1.344 28 Q HN 0.129 nan 8.270 nan 0.000 0.452 29 D N 0.758 121.151 120.400 -0.011 0.000 2.772 29 D HA 0.224 4.864 4.640 -0.000 0.000 0.326 29 D C -1.884 174.383 176.300 -0.056 0.000 1.207 29 D CA -1.669 52.329 54.000 -0.004 0.000 0.777 29 D CB 0.799 41.602 40.800 0.005 0.000 1.169 29 D HN 0.270 nan 8.370 nan 0.000 0.506 30 P HA -0.106 nan 4.420 nan 0.000 0.220 30 P C 0.535 177.521 177.300 -0.523 0.000 1.148 30 P CA 0.835 63.717 63.100 -0.363 0.000 0.803 30 P CB 0.090 31.482 31.700 -0.514 0.000 0.782 31 Y N -0.804 119.492 120.300 -0.008 0.000 2.607 31 Y HA 0.254 4.804 4.550 -0.000 0.000 0.266 31 Y C 0.656 176.550 175.900 -0.010 0.000 1.178 31 Y CA -0.519 57.575 58.100 -0.010 0.000 1.226 31 Y CB -0.347 38.109 38.460 -0.007 0.000 1.144 31 Y HN -0.109 nan 8.280 nan 0.000 0.528 32 N N 0.655 119.391 118.700 0.061 0.000 2.740 32 N HA -0.243 4.497 4.740 -0.000 0.000 0.248 32 N C 0.756 176.295 175.510 0.048 0.000 1.062 32 N CA 0.767 53.838 53.050 0.035 0.000 0.704 32 N CB -1.250 37.249 38.487 0.021 0.000 0.968 32 N HN 0.477 nan 8.380 nan 0.000 0.547 33 I N -0.020 120.586 120.570 0.060 0.000 2.439 33 I HA -0.090 4.080 4.170 -0.000 0.000 0.251 33 I C 1.243 177.378 176.117 0.029 0.000 1.139 33 I CA 1.148 62.476 61.300 0.046 0.000 1.438 33 I CB 0.149 38.181 38.000 0.053 0.000 1.085 33 I HN 0.164 nan 8.210 nan 0.000 0.427 34 L N -0.128 121.109 121.223 0.025 0.000 2.332 34 L HA 0.610 4.950 4.340 -0.000 0.000 0.269 34 L C 0.060 176.938 176.870 0.014 0.000 1.016 34 L CA -0.972 53.878 54.840 0.017 0.000 0.809 34 L CB 1.235 43.303 42.059 0.015 0.000 1.280 34 L HN -0.105 nan 8.230 nan 0.000 0.447 35 A N 1.640 124.467 122.820 0.011 0.000 2.289 35 A HA 0.674 4.994 4.320 -0.000 0.000 0.298 35 A C -2.304 175.286 177.584 0.010 0.000 1.208 35 A CA -1.222 50.820 52.037 0.009 0.000 0.845 35 A CB -0.279 18.725 19.000 0.007 0.000 1.125 35 A HN 0.448 nan 8.150 nan 0.000 0.517 36 P HA 0.369 nan 4.420 nan 0.000 0.272 36 P C -0.635 176.673 177.300 0.014 0.000 1.223 36 P CA -0.303 62.806 63.100 0.014 0.000 0.784 36 P CB 0.474 32.188 31.700 0.023 0.000 0.923 37 K N 1.090 121.496 120.400 0.011 0.000 2.172 37 K HA 0.598 4.918 4.320 -0.000 0.000 0.276 37 K C 0.019 176.622 176.600 0.005 0.000 1.013 37 K CA -0.315 55.976 56.287 0.007 0.000 0.913 37 K CB 0.684 33.185 32.500 0.002 0.000 1.055 37 K HN 0.538 nan 8.250 nan 0.000 0.461 38 A N 2.002 124.822 122.820 0.001 0.000 2.425 38 A HA 0.310 4.630 4.320 -0.000 0.000 0.242 38 A C 0.517 178.085 177.584 -0.026 0.000 1.077 38 A CA -0.071 51.958 52.037 -0.014 0.000 0.781 38 A CB -0.164 18.825 19.000 -0.017 0.000 1.020 38 A HN 0.849 nan 8.150 nan 0.000 0.494 39 T N -1.310 113.216 114.554 -0.046 0.000 2.891 39 T HA 0.351 4.701 4.350 -0.000 0.000 0.294 39 T C 1.371 176.040 174.700 -0.052 0.000 1.065 39 T CA 0.256 62.329 62.100 -0.045 0.000 0.936 39 T CB 0.107 68.944 68.868 -0.051 0.000 1.415 39 T HN 1.154 nan 8.240 nan 0.000 0.572 40 S N -1.076 114.595 115.700 -0.048 0.000 2.515 40 S HA 0.243 4.713 4.470 -0.000 0.000 0.231 40 S C 1.908 176.477 174.600 -0.052 0.000 0.987 40 S CA 0.368 58.542 58.200 -0.043 0.000 0.936 40 S CB -1.220 61.958 63.200 -0.037 0.000 0.766 40 S HN 2.051 nan 8.310 nan 0.000 0.528 41 G N 1.680 110.433 108.800 -0.077 0.000 2.160 41 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.251 41 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.251 41 G C 0.197 175.105 174.900 0.014 0.000 1.008 41 G CA 0.525 45.577 45.100 -0.079 0.000 0.724 41 G HN 1.084 nan 8.290 nan 0.000 0.514 42 T N -3.068 111.435 114.554 -0.086 0.000 2.824 42 T HA 0.573 4.923 4.350 -0.000 0.000 0.277 42 T C 1.372 175.725 174.700 -0.578 0.000 0.975 42 T CA 0.312 62.278 62.100 -0.223 0.000 0.966 42 T CB 1.781 70.558 68.868 -0.152 0.000 1.054 42 T HN 0.174 nan 8.240 nan 0.000 0.533 43 K N 0.165 120.018 120.400 -0.913 0.000 2.074 43 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 43 K C 1.777 178.203 176.600 -0.290 0.000 1.048 43 K CA 1.973 57.827 56.287 -0.721 0.000 0.926 43 K CB -0.126 32.127 32.500 -0.412 0.000 0.713 43 K HN 0.694 nan 8.250 nan 0.000 0.444 44 E N -0.143 119.935 120.200 -0.203 0.000 2.318 44 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 44 E C -0.006 176.540 176.600 -0.090 0.000 0.998 44 E CA 0.639 56.972 56.400 -0.111 0.000 0.859 44 E CB 0.299 29.951 29.700 -0.080 0.000 0.812 44 E HN 0.174 nan 8.360 nan 0.000 0.492 45 D N 0.716 121.050 120.400 -0.110 0.000 2.749 45 D HA 0.127 4.767 4.640 -0.000 0.000 0.338 45 D C -2.627 173.624 176.300 -0.081 0.000 1.236 45 D CA -2.569 51.385 54.000 -0.077 0.000 0.845 45 D CB 0.492 41.253 40.800 -0.065 0.000 1.080 45 D HN -0.103 nan 8.370 nan 0.000 0.497 46 P HA 0.141 nan 4.420 nan 0.000 0.276 46 P C -0.189 177.073 177.300 -0.062 0.000 1.244 46 P CA -0.507 62.564 63.100 -0.048 0.000 0.801 46 P CB 0.909 32.621 31.700 0.021 0.000 1.006 47 N N 1.307 119.918 118.700 -0.147 0.000 2.497 47 N HA 0.113 4.853 4.740 -0.000 0.000 0.268 47 N C -0.390 175.142 175.510 0.037 0.000 1.171 47 N CA -0.049 52.941 53.050 -0.100 0.000 0.948 47 N CB 0.126 38.459 38.487 -0.256 0.000 1.069 47 N HN 0.285 nan 8.380 nan 0.000 0.460 48 L N 2.852 124.106 121.223 0.052 0.000 2.264 48 L HA 0.322 4.662 4.340 -0.000 0.000 0.289 48 L C -0.088 176.836 176.870 0.089 0.000 1.044 48 L CA -0.604 54.279 54.840 0.072 0.000 0.807 48 L CB 1.309 43.393 42.059 0.042 0.000 1.192 48 L HN 0.196 nan 8.230 nan 0.000 0.425 49 V N 6.597 126.575 119.914 0.106 0.000 2.313 49 V HA 0.394 4.514 4.120 -0.000 0.000 0.278 49 V C -2.067 174.058 176.094 0.051 0.000 1.017 49 V CA -1.609 60.743 62.300 0.087 0.000 0.823 49 V CB 1.518 33.406 31.823 0.109 0.000 1.010 49 V HN 0.610 nan 8.190 nan 0.000 0.443 50 P HA 0.347 nan 4.420 nan 0.000 0.272 50 P C -0.450 176.842 177.300 -0.013 0.000 1.223 50 P CA 0.012 63.117 63.100 0.007 0.000 0.784 50 P CB 1.044 32.736 31.700 -0.014 0.000 0.923 51 S N 0.467 116.151 115.700 -0.026 0.000 2.537 51 S HA 0.389 4.859 4.470 -0.000 0.000 0.271 51 S C 0.607 175.097 174.600 -0.182 0.000 1.148 51 S CA -0.750 57.413 58.200 -0.062 0.000 0.868 51 S CB 0.459 63.661 63.200 0.002 0.000 1.115 51 S HN 0.392 nan 8.310 nan 0.000 0.461 52 I N 1.211 121.594 120.570 -0.311 0.000 3.578 52 I HA 0.277 4.447 4.170 -0.000 0.000 0.295 52 I C 0.671 176.640 176.117 -0.247 0.000 1.280 52 I CA 0.185 61.039 61.300 -0.744 0.000 1.347 52 I CB -0.523 37.191 38.000 -0.477 0.000 1.051 52 I HN 0.545 nan 8.210 nan 0.000 0.460 53 T N -2.231 112.313 114.554 -0.016 0.000 2.538 53 T HA 0.323 4.673 4.350 -0.000 0.000 0.237 53 T C 0.672 175.434 174.700 0.104 0.000 0.818 53 T CA -0.529 61.629 62.100 0.097 0.000 1.193 53 T CB 0.239 69.145 68.868 0.064 0.000 1.497 53 T HN -0.102 nan 8.240 nan 0.000 0.503 54 N N 1.618 120.366 118.700 0.081 0.000 2.409 54 N HA 0.083 4.823 4.740 -0.000 0.000 0.179 54 N C 0.018 175.571 175.510 0.072 0.000 1.032 54 N CA 0.724 53.821 53.050 0.077 0.000 0.898 54 N CB -0.226 38.290 38.487 0.047 0.000 0.971 54 N HN 0.639 nan 8.380 nan 0.000 0.441 55 K N -1.318 119.116 120.400 0.056 0.000 2.587 55 K HA 0.489 4.809 4.320 -0.000 0.000 0.276 55 K C -1.200 175.533 176.600 0.221 0.000 0.956 55 K CA -0.925 55.385 56.287 0.038 0.000 0.857 55 K CB 2.408 34.788 32.500 -0.200 0.000 1.431 55 K HN -0.178 nan 8.250 nan 0.000 0.420 56 R N 2.149 122.785 120.500 0.226 0.000 2.566 56 R HA 0.373 4.713 4.340 -0.000 0.000 0.271 56 R C -1.196 175.023 176.300 -0.135 0.000 1.071 56 R CA -0.696 55.466 56.100 0.103 0.000 0.915 56 R CB 1.517 31.819 30.300 0.003 0.000 1.228 56 R HN 0.766 nan 8.270 nan 0.000 0.449 57 I N 4.147 124.396 120.570 -0.535 0.000 2.598 57 I HA 0.058 4.228 4.170 -0.000 0.000 0.284 57 I C -0.029 175.823 176.117 -0.443 0.000 1.140 57 I CA -0.046 60.842 61.300 -0.687 0.000 1.420 57 I CB 1.042 38.537 38.000 -0.842 0.000 1.387 57 I HN 0.241 nan 8.210 nan 0.000 0.553 58 V N 5.926 125.455 119.914 -0.641 0.000 2.472 58 V HA 0.556 4.676 4.120 -0.000 0.000 0.290 58 V C 0.606 176.263 176.094 -0.729 0.000 1.037 58 V CA -0.469 61.369 62.300 -0.770 0.000 0.908 58 V CB 1.680 32.700 31.823 -1.337 0.000 0.985 58 V HN 0.892 nan 8.190 nan 0.000 0.454 59 G N 2.320 110.752 108.800 -0.612 0.000 2.417 59 G HA2 0.480 4.440 3.960 -0.000 0.000 0.320 59 G HA3 0.480 4.440 3.960 -0.000 0.000 0.320 59 G C -0.846 173.620 174.900 -0.723 0.000 1.204 59 G CA -0.322 44.112 45.100 -1.109 0.000 0.923 59 G HN 0.818 nan 8.290 nan 0.000 0.466 60 C N 4.279 123.247 119.300 -0.554 0.000 2.298 60 C HA 0.631 5.091 4.460 -0.000 0.000 0.323 60 C C 0.244 175.111 174.990 -0.204 0.000 1.284 60 C CA -0.877 58.015 59.018 -0.209 0.000 1.577 60 C CB -0.793 26.984 27.740 0.062 0.000 2.249 60 C HN 0.589 nan 8.230 nan 0.000 0.497 61 I N 7.563 128.052 120.570 -0.134 0.000 2.276 61 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 61 I C 1.222 177.316 176.117 -0.038 0.000 1.109 61 I CA -0.251 60.985 61.300 -0.106 0.000 1.229 61 I CB 0.564 38.510 38.000 -0.091 0.000 1.452 61 I HN 0.797 nan 8.210 nan 0.000 0.497 62 C N 3.464 122.748 119.300 -0.028 0.000 2.413 62 C HA -0.088 4.372 4.460 -0.000 0.000 0.276 62 C C 1.080 176.069 174.990 -0.002 0.000 1.248 62 C CA 0.609 59.627 59.018 0.000 0.000 1.742 62 C CB -1.201 26.538 27.740 -0.002 0.000 2.017 62 C HN 0.635 nan 8.230 nan 0.000 0.481 63 E N -0.363 119.830 120.200 -0.011 0.000 2.340 63 E HA 0.283 4.633 4.350 -0.000 0.000 0.273 63 E C -0.869 175.724 176.600 -0.012 0.000 0.891 63 E CA -0.533 55.862 56.400 -0.009 0.000 0.757 63 E CB 1.366 31.062 29.700 -0.007 0.000 1.231 63 E HN 0.288 nan 8.360 nan 0.000 0.439 64 E N 1.440 121.635 120.200 -0.009 0.000 2.442 64 E HA -0.131 4.219 4.350 -0.000 0.000 0.262 64 E C -0.491 176.104 176.600 -0.009 0.000 1.004 64 E CA 0.690 57.084 56.400 -0.010 0.000 0.928 64 E CB 0.257 29.953 29.700 -0.007 0.000 0.937 64 E HN 0.488 nan 8.360 nan 0.000 0.446 65 D N 0.941 121.335 120.400 -0.010 0.000 2.837 65 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 65 D C -0.436 175.859 176.300 -0.009 0.000 1.033 65 D CA 0.877 54.872 54.000 -0.008 0.000 1.021 65 D CB -1.178 39.619 40.800 -0.005 0.000 1.101 65 D HN 0.464 nan 8.370 nan 0.000 0.431 66 N N 0.146 118.838 118.700 -0.014 0.000 2.293 66 N HA 0.063 4.803 4.740 -0.000 0.000 0.253 66 N C 1.302 176.803 175.510 -0.015 0.000 1.248 66 N CA 1.103 54.144 53.050 -0.016 0.000 0.845 66 N CB 0.665 39.136 38.487 -0.026 0.000 1.073 66 N HN 0.288 nan 8.380 nan 0.000 0.464 67 S N -0.776 114.920 115.700 -0.006 0.000 2.486 67 S HA 0.047 4.517 4.470 -0.000 0.000 0.220 67 S C 0.546 175.150 174.600 0.005 0.000 1.011 67 S CA -0.023 58.179 58.200 0.003 0.000 0.921 67 S CB -0.002 63.205 63.200 0.011 0.000 0.785 67 S HN 0.447 nan 8.310 nan 0.000 0.517 68 T N 3.465 118.018 114.554 -0.003 0.000 2.761 68 T HA 0.500 4.850 4.350 -0.000 0.000 0.296 68 T C -0.247 174.416 174.700 -0.062 0.000 0.934 68 T CA -0.363 61.736 62.100 -0.001 0.000 1.091 68 T CB 1.179 70.049 68.868 0.003 0.000 0.896 68 T HN 0.113 nan 8.240 nan 0.000 0.515 69 V N 4.896 124.749 119.914 -0.101 0.000 2.539 69 V HA 0.379 4.499 4.120 -0.000 0.000 0.292 69 V C 0.173 175.983 176.094 -0.474 0.000 1.045 69 V CA -1.041 61.035 62.300 -0.372 0.000 0.945 69 V CB 1.332 32.768 31.823 -0.645 0.000 0.993 69 V HN 0.694 nan 8.190 nan 0.000 0.464 70 I N 3.383 123.673 120.570 -0.467 0.000 2.304 70 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 70 I C -0.540 175.383 176.117 -0.323 0.000 1.018 70 I CA -0.586 60.577 61.300 -0.228 0.000 1.260 70 I CB 0.824 38.805 38.000 -0.031 0.000 1.390 70 I HN 0.684 nan 8.210 nan 0.000 0.475 71 W N 8.294 129.616 121.300 0.036 0.000 2.469 71 W HA 0.628 5.288 4.660 -0.000 0.000 0.320 71 W C -0.335 176.194 176.519 0.017 0.000 1.086 71 W CA -0.577 56.704 57.345 -0.107 0.000 1.211 71 W CB 1.293 30.661 29.460 -0.153 0.000 1.298 71 W HN 0.351 nan 8.180 nan 0.000 0.525 72 F N -0.519 119.452 119.950 0.036 0.000 2.703 72 F HA 0.506 5.033 4.527 -0.000 0.000 0.308 72 F C -1.292 174.478 175.800 -0.049 0.000 1.126 72 F CA -2.496 55.514 58.000 0.017 0.000 0.959 72 F CB 0.536 39.557 39.000 0.036 0.000 1.297 72 F HN 0.244 nan 8.300 nan 0.000 0.441 73 W N 3.523 124.892 121.300 0.115 0.000 2.304 73 W HA 0.518 5.178 4.660 -0.000 0.000 0.313 73 W C -0.403 176.110 176.519 -0.011 0.000 1.323 73 W CA -0.331 56.973 57.345 -0.070 0.000 1.223 73 W CB 1.223 30.603 29.460 -0.133 0.000 1.237 73 W HN 0.548 nan 8.180 nan 0.000 0.535 74 L N 5.878 127.170 121.223 0.114 0.000 2.276 74 L HA 0.333 4.673 4.340 -0.000 0.000 0.286 74 L C -0.101 176.786 176.870 0.029 0.000 1.061 74 L CA -0.310 54.632 54.840 0.170 0.000 0.807 74 L CB 0.024 42.147 42.059 0.107 0.000 1.177 74 L HN 0.362 nan 8.230 nan 0.000 0.429 75 H N 3.492 122.689 119.070 0.211 0.000 2.502 75 H HA 0.239 4.795 4.556 -0.000 0.000 0.338 75 H C -0.388 175.014 175.328 0.123 0.000 1.155 75 H CA -0.900 55.237 56.048 0.148 0.000 1.237 75 H CB 1.360 31.188 29.762 0.110 0.000 1.534 75 H HN 0.554 nan 8.280 nan 0.000 0.523 76 K N 1.014 121.543 120.400 0.214 0.000 2.550 76 K HA 0.055 4.375 4.320 -0.000 0.000 0.280 76 K C 0.549 177.234 176.600 0.142 0.000 0.987 76 K CA 1.256 57.634 56.287 0.151 0.000 1.048 76 K CB 0.083 32.656 32.500 0.122 0.000 0.879 76 K HN 0.973 nan 8.250 nan 0.000 0.491 77 G N 2.668 111.536 108.800 0.113 0.000 2.341 77 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.196 77 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.196 77 G C -0.963 173.995 174.900 0.096 0.000 1.231 77 G CA -0.492 44.663 45.100 0.091 0.000 1.155 77 G HN 0.676 nan 8.290 nan 0.000 0.529 78 E N 0.838 121.089 120.200 0.086 0.000 2.413 78 E HA 0.462 4.812 4.350 -0.000 0.000 0.263 78 E C 1.116 177.788 176.600 0.121 0.000 1.015 78 E CA 0.171 56.624 56.400 0.089 0.000 0.916 78 E CB 0.630 30.374 29.700 0.073 0.000 0.947 78 E HN 1.171 nan 8.360 nan 0.000 0.440 79 A N 3.974 126.875 122.820 0.136 0.000 2.586 79 A HA -0.057 4.263 4.320 -0.000 0.000 0.231 79 A C -0.116 177.575 177.584 0.179 0.000 1.055 79 A CA 0.544 52.691 52.037 0.184 0.000 0.756 79 A CB 0.325 19.454 19.000 0.216 0.000 0.988 79 A HN 0.689 nan 8.150 nan 0.000 0.509 80 Q N -0.098 119.822 119.800 0.200 0.000 2.378 80 Q HA 0.610 4.950 4.340 -0.000 0.000 0.276 80 Q C -0.531 175.499 176.000 0.050 0.000 1.083 80 Q CA -0.638 55.238 55.803 0.120 0.000 0.856 80 Q CB 1.927 30.769 28.738 0.174 0.000 1.383 80 Q HN 0.778 nan 8.270 nan 0.000 0.458 81 R N -0.191 120.231 120.500 -0.130 0.000 2.664 81 R HA 0.446 4.786 4.340 -0.000 0.000 0.286 81 R C -0.842 175.273 176.300 -0.308 0.000 0.967 81 R CA -0.814 55.146 56.100 -0.233 0.000 0.933 81 R CB 1.530 31.615 30.300 -0.358 0.000 1.146 81 R HN 0.643 nan 8.270 nan 0.000 0.468 82 C N 4.703 123.910 119.300 -0.154 0.000 2.592 82 C HA 0.077 4.537 4.460 -0.000 0.000 0.408 82 C C -0.746 174.076 174.990 -0.281 0.000 1.436 82 C CA -1.410 57.447 59.018 -0.268 0.000 1.595 82 C CB -0.092 27.701 27.740 0.089 0.000 2.487 82 C HN 0.657 nan 8.230 nan 0.000 0.610 83 P HA -0.082 nan 4.420 nan 0.000 0.228 83 P C 1.279 178.517 177.300 -0.103 0.000 1.151 83 P CA 1.387 64.366 63.100 -0.201 0.000 0.770 83 P CB 0.121 31.718 31.700 -0.171 0.000 0.786 84 S N -0.341 115.313 115.700 -0.077 0.000 2.444 84 S HA -0.030 4.440 4.470 -0.000 0.000 0.223 84 S C 1.845 176.427 174.600 -0.030 0.000 1.054 84 S CA 0.996 59.174 58.200 -0.037 0.000 0.947 84 S CB -0.704 62.485 63.200 -0.018 0.000 0.850 84 S HN 0.355 nan 8.310 nan 0.000 0.527 85 C N 0.037 119.325 119.300 -0.021 0.000 3.183 85 C HA 0.753 5.213 4.460 -0.000 0.000 0.285 85 C C 1.922 176.897 174.990 -0.025 0.000 1.313 85 C CA 0.058 59.069 59.018 -0.012 0.000 1.711 85 C CB -0.533 27.212 27.740 0.008 0.000 2.135 85 C HN 0.875 nan 8.230 nan 0.000 0.651 86 G N 1.719 110.484 108.800 -0.059 0.000 2.212 86 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.266 86 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.266 86 G C 0.325 175.138 174.900 -0.144 0.000 0.978 86 G CA 1.147 46.181 45.100 -0.111 0.000 0.632 86 G HN 1.357 nan 8.290 nan 0.000 0.537 87 T N -0.656 113.875 114.554 -0.039 0.000 2.932 87 T HA 0.436 4.786 4.350 -0.000 0.000 0.312 87 T C 0.315 174.950 174.700 -0.109 0.000 1.071 87 T CA 0.477 62.558 62.100 -0.032 0.000 1.128 87 T CB 0.741 69.576 68.868 -0.054 0.000 0.984 87 T HN 0.428 nan 8.240 nan 0.000 0.549 88 H N 1.239 120.209 119.070 -0.167 0.000 2.467 88 H HA 0.553 5.109 4.556 -0.000 0.000 0.331 88 H C -0.973 174.176 175.328 -0.299 0.000 1.120 88 H CA -0.289 55.702 56.048 -0.096 0.000 1.270 88 H CB 0.777 30.506 29.762 -0.055 0.000 1.466 88 H HN 0.672 nan 8.280 nan 0.000 0.504 89 Y N 0.604 121.021 120.300 0.195 0.000 2.477 89 Y HA 0.378 4.928 4.550 -0.000 0.000 0.347 89 Y C -0.078 175.913 175.900 0.152 0.000 0.981 89 Y CA -0.900 57.298 58.100 0.163 0.000 1.033 89 Y CB 1.979 40.556 38.460 0.196 0.000 1.245 89 Y HN 0.397 nan 8.280 nan 0.000 0.455 90 K N 2.982 123.529 120.400 0.245 0.000 2.443 90 K HA 0.479 4.799 4.320 -0.000 0.000 0.252 90 K C -1.805 174.889 176.600 0.157 0.000 0.933 90 K CA -0.923 55.474 56.287 0.182 0.000 0.792 90 K CB 1.862 34.436 32.500 0.123 0.000 1.185 90 K HN 0.681 nan 8.250 nan 0.000 0.425 91 L N 4.637 125.948 121.223 0.146 0.000 2.349 91 L HA 0.261 4.601 4.340 -0.000 0.000 0.275 91 L C -0.618 176.309 176.870 0.095 0.000 1.115 91 L CA -0.080 54.830 54.840 0.115 0.000 0.820 91 L CB 1.303 43.431 42.059 0.115 0.000 1.135 91 L HN 0.388 nan 8.230 nan 0.000 0.445 92 V N 3.498 123.460 119.914 0.080 0.000 2.320 92 V HA 0.510 4.630 4.120 -0.000 0.000 0.268 92 V C -2.465 173.676 176.094 0.077 0.000 1.021 92 V CA -2.096 60.246 62.300 0.071 0.000 0.813 92 V CB 0.525 32.383 31.823 0.057 0.000 1.054 92 V HN 0.669 nan 8.190 nan 0.000 0.444 93 P HA 0.186 nan 4.420 nan 0.000 0.253 93 P C 0.006 177.417 177.300 0.185 0.000 1.170 93 P CA 1.376 64.569 63.100 0.155 0.000 0.806 93 P CB -0.285 31.522 31.700 0.178 0.000 0.775 94 H N 1.469 120.543 119.070 0.007 0.000 2.862 94 H HA -0.180 4.376 4.556 -0.000 0.000 0.220 94 H C 0.674 175.993 175.328 -0.015 0.000 1.489 94 H CA 0.252 56.299 56.048 -0.002 0.000 1.103 94 H CB -0.840 28.925 29.762 0.004 0.000 1.461 94 H HN 0.248 nan 8.280 nan 0.000 0.460 95 Q N -1.344 118.719 119.800 0.438 0.000 2.359 95 Q HA -0.229 4.111 4.340 -0.000 0.000 0.183 95 Q C 0.229 176.326 176.000 0.162 0.000 2.894 95 Q CA 1.923 57.900 55.803 0.291 0.000 0.213 95 Q CB -1.253 27.545 28.738 0.100 0.000 0.241 95 Q HN 1.016 nan 8.270 nan 0.000 0.390 96 L N 0.000 121.211 121.223 -0.020 0.000 2.949 96 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 96 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 96 L CB 0.000 41.998 42.059 -0.102 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502