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 3ah6_1_B DATA FIRST_RESID 8 DATA SEQUENCE NTAVVVVLCT APDEATAQDL AAKVLAEKLA ACATLIPGAT SLYYWEGKLE DATA SEQUENCE QEYEVQMILK TTVSHQQALL ECLKSHHPYQ TPELLVLPVT HGDTDYLSWL DATA SEQUENCE NASL 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.509 175.510 -0.002 0.000 1.280 8 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 8 N CB 0.000 38.490 38.487 0.006 0.000 1.341 9 T N 1.079 115.628 114.554 -0.008 0.000 2.918 9 T HA 0.532 4.882 4.350 0.000 0.000 0.283 9 T C 0.479 175.179 174.700 0.001 0.000 1.001 9 T CA -0.346 61.748 62.100 -0.010 0.000 1.041 9 T CB 1.236 70.089 68.868 -0.025 0.000 1.028 9 T HN 0.545 nan 8.240 nan 0.000 0.511 10 A N 1.850 124.672 122.820 0.005 0.000 2.498 10 A HA 0.439 4.759 4.320 0.000 0.000 0.239 10 A C 0.151 177.746 177.584 0.018 0.000 1.068 10 A CA -0.258 51.789 52.037 0.017 0.000 0.766 10 A CB -0.070 18.941 19.000 0.017 0.000 1.003 10 A HN 0.628 nan 8.150 nan 0.000 0.497 11 V N 2.732 122.664 119.914 0.029 0.000 2.713 11 V HA 0.593 4.713 4.120 0.000 0.000 0.307 11 V C 0.345 176.463 176.094 0.041 0.000 1.052 11 V CA 0.131 62.450 62.300 0.032 0.000 0.967 11 V CB 1.440 33.286 31.823 0.038 0.000 1.019 11 V HN 1.177 nan 8.190 nan 0.000 0.459 12 V N 1.891 121.830 119.914 0.041 0.000 3.181 12 V HA 0.805 4.926 4.120 0.000 0.000 0.308 12 V C -1.032 175.091 176.094 0.048 0.000 1.214 12 V CA -0.762 61.564 62.300 0.043 0.000 1.053 12 V CB 2.107 33.951 31.823 0.035 0.000 1.069 12 V HN 0.459 nan 8.190 nan 0.000 0.441 13 V N 1.644 121.587 119.914 0.048 0.000 2.495 13 V HA 0.632 4.752 4.120 0.000 0.000 0.298 13 V C -0.340 175.777 176.094 0.039 0.000 1.031 13 V CA -0.430 61.900 62.300 0.050 0.000 0.871 13 V CB 1.827 33.682 31.823 0.053 0.000 0.988 13 V HN 0.809 nan 8.190 nan 0.000 0.432 14 V N 6.449 126.385 119.914 0.037 0.000 2.459 14 V HA 0.505 4.625 4.120 0.000 0.000 0.295 14 V C -0.234 175.879 176.094 0.032 0.000 1.029 14 V CA -0.556 61.763 62.300 0.032 0.000 0.874 14 V CB 1.771 33.611 31.823 0.029 0.000 0.985 14 V HN 0.606 nan 8.190 nan 0.000 0.438 15 L N 4.519 125.759 121.223 0.028 0.000 2.307 15 L HA 0.680 5.020 4.340 0.000 0.000 0.284 15 L C -0.432 176.454 176.870 0.027 0.000 1.023 15 L CA -0.220 54.637 54.840 0.029 0.000 0.810 15 L CB 1.608 43.684 42.059 0.028 0.000 1.231 15 L HN 0.712 nan 8.230 nan 0.000 0.423 16 C N 1.809 121.129 119.300 0.034 0.000 2.783 16 C HA 0.686 5.146 4.460 0.000 0.000 0.312 16 C C -0.071 174.953 174.990 0.057 0.000 1.182 16 C CA -0.091 58.951 59.018 0.040 0.000 1.432 16 C CB 2.109 29.881 27.740 0.054 0.000 1.933 16 C HN 0.859 nan 8.230 nan 0.000 0.473 17 T N 3.884 118.482 114.554 0.072 0.000 2.797 17 T HA 0.740 5.090 4.350 0.000 0.000 0.279 17 T C -0.124 174.668 174.700 0.153 0.000 0.991 17 T CA -0.084 62.072 62.100 0.094 0.000 0.979 17 T CB 1.364 70.289 68.868 0.095 0.000 0.943 17 T HN 1.078 nan 8.240 nan 0.000 0.444 18 A N 4.525 127.384 122.820 0.065 0.000 2.337 18 A HA 0.776 5.096 4.320 0.000 0.000 0.331 18 A C -1.728 175.804 177.584 -0.086 0.000 1.137 18 A CA -1.810 50.183 52.037 -0.074 0.000 0.807 18 A CB 1.077 20.000 19.000 -0.127 0.000 1.250 18 A HN 0.535 nan 8.150 nan 0.000 0.468 19 P HA 0.016 nan 4.420 nan 0.000 0.225 19 P C -0.423 176.869 177.300 -0.013 0.000 1.156 19 P CA 1.359 64.427 63.100 -0.053 0.000 0.787 19 P CB -0.083 31.564 31.700 -0.088 0.000 0.802 20 D N -3.257 117.106 120.400 -0.061 0.000 2.671 20 D HA 0.125 4.765 4.640 0.000 0.000 0.273 20 D C 0.570 176.844 176.300 -0.044 0.000 1.264 20 D CA -0.815 53.168 54.000 -0.028 0.000 0.788 20 D CB 0.296 41.084 40.800 -0.019 0.000 1.324 20 D HN -0.312 nan 8.370 nan 0.000 0.424 21 E N -0.234 119.951 120.200 -0.026 0.000 2.085 21 E HA -0.194 4.156 4.350 0.000 0.000 0.194 21 E C 1.969 178.546 176.600 -0.039 0.000 0.994 21 E CA 1.503 57.887 56.400 -0.028 0.000 0.801 21 E CB -0.176 29.513 29.700 -0.018 0.000 0.743 21 E HN 0.510 nan 8.360 nan 0.000 0.453 22 A N 0.704 123.500 122.820 -0.040 0.000 1.883 22 A HA -0.203 4.118 4.320 0.000 0.000 0.217 22 A C 2.383 179.928 177.584 -0.065 0.000 1.186 22 A CA 2.048 54.059 52.037 -0.044 0.000 0.624 22 A CB -0.904 18.074 19.000 -0.037 0.000 0.822 22 A HN 0.198 nan 8.150 nan 0.000 0.444 23 T N 0.214 114.713 114.554 -0.093 0.000 2.777 23 T HA 0.035 4.385 4.350 0.000 0.000 0.266 23 T C 2.242 176.861 174.700 -0.136 0.000 1.040 23 T CA 1.506 63.520 62.100 -0.143 0.000 1.141 23 T CB -0.472 68.254 68.868 -0.235 0.000 0.868 23 T HN 0.598 nan 8.240 nan 0.000 0.444 24 A N 1.638 124.393 122.820 -0.108 0.000 1.877 24 A HA -0.190 4.130 4.320 0.000 0.000 0.216 24 A C 2.309 179.860 177.584 -0.054 0.000 1.186 24 A CA 1.594 53.587 52.037 -0.074 0.000 0.620 24 A CB -0.698 18.275 19.000 -0.046 0.000 0.822 24 A HN 0.549 nan 8.150 nan 0.000 0.443 25 Q N -0.554 119.218 119.800 -0.047 0.000 2.124 25 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 25 Q C 1.504 177.476 176.000 -0.047 0.000 0.977 25 Q CA 1.381 57.162 55.803 -0.037 0.000 0.850 25 Q CB -0.250 28.471 28.738 -0.030 0.000 0.901 25 Q HN 0.613 nan 8.270 nan 0.000 0.429 26 D N 0.853 121.219 120.400 -0.057 0.000 2.097 26 D HA -0.119 4.521 4.640 0.000 0.000 0.197 26 D C 2.029 178.280 176.300 -0.082 0.000 0.984 26 D CA 0.877 54.838 54.000 -0.065 0.000 0.826 26 D CB -0.192 40.571 40.800 -0.061 0.000 0.973 26 D HN 0.192 nan 8.370 nan 0.000 0.460 27 L N 0.833 122.008 121.223 -0.079 0.000 2.012 27 L HA -0.198 4.142 4.340 0.000 0.000 0.210 27 L C 2.587 179.417 176.870 -0.066 0.000 1.073 27 L CA 1.309 56.106 54.840 -0.071 0.000 0.748 27 L CB -0.452 41.579 42.059 -0.047 0.000 0.891 27 L HN -0.014 nan 8.230 nan 0.000 0.431 28 A N -0.069 122.721 122.820 -0.049 0.000 1.858 28 A HA -0.191 4.129 4.320 0.000 0.000 0.216 28 A C 2.541 180.095 177.584 -0.049 0.000 1.190 28 A CA 1.827 53.842 52.037 -0.036 0.000 0.617 28 A CB -0.849 18.139 19.000 -0.020 0.000 0.827 28 A HN 0.409 nan 8.150 nan 0.000 0.443 29 A N -0.117 122.671 122.820 -0.053 0.000 1.883 29 A HA -0.214 4.106 4.320 0.000 0.000 0.217 29 A C 2.080 179.614 177.584 -0.083 0.000 1.186 29 A CA 2.594 54.597 52.037 -0.056 0.000 0.624 29 A CB -0.488 18.481 19.000 -0.051 0.000 0.822 29 A HN 0.490 nan 8.150 nan 0.000 0.444 30 K N 0.231 120.559 120.400 -0.120 0.000 1.991 30 K HA -0.149 4.171 4.320 0.000 0.000 0.212 30 K C 1.861 178.369 176.600 -0.153 0.000 1.049 30 K CA 2.400 58.577 56.287 -0.184 0.000 0.932 30 K CB -0.936 31.364 32.500 -0.332 0.000 0.717 30 K HN 0.534 nan 8.250 nan 0.000 0.441 31 V N -1.045 118.796 119.914 -0.123 0.000 2.626 31 V HA -0.111 4.009 4.120 0.000 0.000 0.252 31 V C 2.046 178.085 176.094 -0.091 0.000 1.067 31 V CA 1.315 63.561 62.300 -0.091 0.000 1.081 31 V CB -0.601 31.187 31.823 -0.058 0.000 0.686 31 V HN 0.112 nan 8.190 nan 0.000 0.468 32 L N 1.274 122.449 121.223 -0.081 0.000 2.056 32 L HA 0.128 4.468 4.340 0.000 0.000 0.207 32 L C 2.889 179.708 176.870 -0.085 0.000 1.078 32 L CA 2.228 57.020 54.840 -0.080 0.000 0.749 32 L CB -1.282 40.746 42.059 -0.052 0.000 0.901 32 L HN 0.368 nan 8.230 nan 0.000 0.433 33 A N -1.145 121.628 122.820 -0.078 0.000 1.972 33 A HA -0.142 4.178 4.320 0.000 0.000 0.219 33 A C 2.062 179.601 177.584 -0.074 0.000 1.169 33 A CA 1.279 53.274 52.037 -0.070 0.000 0.635 33 A CB -0.324 18.636 19.000 -0.067 0.000 0.810 33 A HN 0.378 nan 8.150 nan 0.000 0.446 34 E N -0.621 119.529 120.200 -0.083 0.000 2.481 34 E HA -0.014 4.336 4.350 0.000 0.000 0.195 34 E C -0.133 176.406 176.600 -0.101 0.000 1.047 34 E CA 0.159 56.515 56.400 -0.074 0.000 0.867 34 E CB 0.087 29.750 29.700 -0.061 0.000 0.858 34 E HN 0.326 nan 8.360 nan 0.000 0.513 35 K N -0.361 119.960 120.400 -0.131 0.000 3.192 35 K HA -0.178 4.143 4.320 0.000 0.000 0.278 35 K C 0.737 177.160 176.600 -0.295 0.000 1.164 35 K CA 0.345 56.514 56.287 -0.196 0.000 0.816 35 K CB -2.052 30.339 32.500 -0.181 0.000 1.256 35 K HN 0.246 nan 8.250 nan 0.000 0.497 36 L N -1.461 119.632 121.223 -0.217 0.000 2.554 36 L HA 0.233 4.573 4.340 0.000 0.000 0.225 36 L C 0.889 177.652 176.870 -0.178 0.000 1.104 36 L CA 0.579 55.291 54.840 -0.213 0.000 0.866 36 L CB 0.310 42.320 42.059 -0.082 0.000 1.047 36 L HN 0.260 nan 8.230 nan 0.000 0.468 37 A N -0.951 121.771 122.820 -0.163 0.000 2.539 37 A HA 0.757 5.077 4.320 0.000 0.000 0.296 37 A C 0.167 177.652 177.584 -0.164 0.000 1.073 37 A CA 0.110 52.072 52.037 -0.125 0.000 0.700 37 A CB 1.496 20.457 19.000 -0.065 0.000 1.296 37 A HN -0.002 nan 8.150 nan 0.000 0.405 38 A N -0.294 122.417 122.820 -0.181 0.000 2.140 38 A HA 0.501 4.821 4.320 0.000 0.000 0.209 38 A C 0.714 178.213 177.584 -0.141 0.000 1.181 38 A CA 0.983 52.847 52.037 -0.289 0.000 0.824 38 A CB -0.468 18.233 19.000 -0.498 0.000 0.879 38 A HN 1.805 nan 8.150 nan 0.000 0.480 39 C N -1.879 117.414 119.300 -0.012 0.000 3.285 39 C HA 0.744 5.204 4.460 0.000 0.000 0.325 39 C C -1.232 173.804 174.990 0.078 0.000 1.304 39 C CA 0.124 59.211 59.018 0.115 0.000 1.319 39 C CB 1.105 29.011 27.740 0.276 0.000 1.640 39 C HN 1.028 nan 8.230 nan 0.000 0.477 40 A N 2.814 125.682 122.820 0.080 0.000 2.437 40 A HA 0.765 5.085 4.320 0.000 0.000 0.293 40 A C -0.595 177.022 177.584 0.054 0.000 1.038 40 A CA -0.170 51.899 52.037 0.053 0.000 0.708 40 A CB 1.459 20.475 19.000 0.027 0.000 1.251 40 A HN 0.870 nan 8.150 nan 0.000 0.409 41 T N 3.311 117.894 114.554 0.049 0.000 2.779 41 T HA 0.590 4.941 4.350 0.000 0.000 0.280 41 T C -0.438 174.278 174.700 0.027 0.000 0.987 41 T CA -0.143 61.980 62.100 0.039 0.000 0.966 41 T CB 0.421 69.314 68.868 0.041 0.000 0.933 41 T HN 0.466 nan 8.240 nan 0.000 0.442 42 L N 4.500 125.734 121.223 0.018 0.000 2.313 42 L HA 0.621 4.961 4.340 0.000 0.000 0.283 42 L C -0.475 176.401 176.870 0.010 0.000 1.013 42 L CA -0.843 54.005 54.840 0.012 0.000 0.816 42 L CB 1.419 43.480 42.059 0.005 0.000 1.236 42 L HN 0.528 nan 8.230 nan 0.000 0.419 43 I N 4.453 125.030 120.570 0.012 0.000 2.405 43 I HA 0.349 4.519 4.170 0.000 0.000 0.280 43 I C -2.304 173.819 176.117 0.011 0.000 1.027 43 I CA -1.736 59.570 61.300 0.010 0.000 1.161 43 I CB 1.644 39.652 38.000 0.014 0.000 1.300 43 I HN 0.307 nan 8.210 nan 0.000 0.463 44 P HA 0.268 nan 4.420 nan 0.000 0.277 44 P C 0.794 178.092 177.300 -0.004 0.000 1.271 44 P CA 0.094 63.195 63.100 0.002 0.000 0.795 44 P CB 0.792 32.488 31.700 -0.007 0.000 1.101 45 G N -1.319 107.476 108.800 -0.010 0.000 2.143 45 G HA2 -0.108 3.852 3.960 0.000 0.000 0.248 45 G HA3 -0.108 3.852 3.960 0.000 0.000 0.248 45 G C 0.343 175.239 174.900 -0.006 0.000 0.991 45 G CA 0.048 45.125 45.100 -0.039 0.000 0.689 45 G HN 0.794 nan 8.290 nan 0.000 0.522 46 A N -0.307 122.538 122.820 0.041 0.000 2.316 46 A HA 0.786 5.106 4.320 0.000 0.000 0.284 46 A C 0.512 178.174 177.584 0.131 0.000 1.115 46 A CA 0.715 52.793 52.037 0.068 0.000 0.812 46 A CB 0.807 19.845 19.000 0.064 0.000 1.064 46 A HN 0.683 nan 8.150 nan 0.000 0.489 47 T N 1.531 116.166 114.554 0.134 0.000 2.797 47 T HA 0.476 4.826 4.350 0.000 0.000 0.279 47 T C -0.039 174.735 174.700 0.123 0.000 0.991 47 T CA -0.176 62.031 62.100 0.179 0.000 0.979 47 T CB 1.186 70.166 68.868 0.187 0.000 0.943 47 T HN 0.690 nan 8.240 nan 0.000 0.444 48 S N 3.989 119.764 115.700 0.126 0.000 2.438 48 S HA 0.641 5.111 4.470 0.000 0.000 0.316 48 S C -0.660 174.002 174.600 0.103 0.000 1.084 48 S CA -0.782 57.515 58.200 0.163 0.000 1.107 48 S CB -0.186 63.162 63.200 0.245 0.000 0.981 48 S HN 0.537 nan 8.310 nan 0.000 0.466 49 L N 6.205 127.481 121.223 0.088 0.000 2.329 49 L HA 0.754 5.094 4.340 0.000 0.000 0.279 49 L C -0.958 175.935 176.870 0.037 0.000 1.014 49 L CA -0.963 53.830 54.840 -0.079 0.000 0.814 49 L CB 1.467 43.474 42.059 -0.087 0.000 1.257 49 L HN 0.871 nan 8.230 nan 0.000 0.424 50 Y N 0.987 121.207 120.300 -0.134 0.000 2.765 50 Y HA 0.429 4.980 4.550 0.001 0.000 0.350 50 Y C -1.891 173.936 175.900 -0.122 0.000 1.196 50 Y CA -1.541 56.497 58.100 -0.102 0.000 1.119 50 Y CB 0.440 38.912 38.460 0.020 0.000 1.368 50 Y HN 0.237 nan 8.280 nan 0.000 0.463 51 Y N 2.158 122.628 120.300 0.283 0.000 2.308 51 Y HA 0.316 4.866 4.550 -0.001 0.000 0.329 51 Y C -0.516 175.624 175.900 0.399 0.000 1.111 51 Y CA -0.927 57.299 58.100 0.211 0.000 1.179 51 Y CB 1.313 39.844 38.460 0.117 0.000 1.201 51 Y HN 0.757 nan 8.280 nan 0.000 0.483 52 W N 6.064 127.534 121.300 0.282 0.000 2.521 52 W HA 0.275 4.935 4.660 0.000 0.000 0.310 52 W C -0.666 175.926 176.519 0.122 0.000 1.000 52 W CA -0.876 56.589 57.345 0.200 0.000 1.353 52 W CB 0.920 30.488 29.460 0.181 0.000 1.276 52 W HN 0.796 nan 8.180 nan 0.000 0.417 53 E N 3.172 123.183 120.200 -0.315 0.000 2.238 53 E HA -0.247 4.103 4.350 0.000 0.000 0.219 53 E C 1.084 177.637 176.600 -0.078 0.000 1.275 53 E CA 1.116 57.356 56.400 -0.266 0.000 0.714 53 E CB -1.262 28.207 29.700 -0.384 0.000 1.154 53 E HN 0.952 nan 8.360 nan 0.000 0.363 54 G N -0.746 108.038 108.800 -0.027 0.000 2.213 54 G HA2 -0.308 3.652 3.960 0.000 0.000 0.236 54 G HA3 -0.308 3.652 3.960 0.000 0.000 0.236 54 G C 0.167 175.130 174.900 0.105 0.000 0.991 54 G CA 0.427 45.516 45.100 -0.019 0.000 0.629 54 G HN 0.161 nan 8.290 nan 0.000 0.517 55 K N 0.038 120.564 120.400 0.209 0.000 2.182 55 K HA 0.710 5.030 4.320 0.000 0.000 0.262 55 K C -0.199 176.562 176.600 0.267 0.000 0.957 55 K CA -0.966 55.451 56.287 0.216 0.000 0.842 55 K CB 1.603 34.194 32.500 0.151 0.000 1.099 55 K HN 0.234 nan 8.250 nan 0.000 0.438 56 L N 4.044 125.354 121.223 0.145 0.000 2.401 56 L HA 0.166 4.506 4.340 0.000 0.000 0.283 56 L C -0.352 176.367 176.870 -0.252 0.000 1.151 56 L CA 0.317 55.040 54.840 -0.194 0.000 0.942 56 L CB -0.251 41.696 42.059 -0.188 0.000 1.283 56 L HN 0.457 nan 8.230 nan 0.000 0.442 57 E N 3.817 123.780 120.200 -0.396 0.000 2.373 57 E HA 0.063 4.413 4.350 0.000 0.000 0.267 57 E C -0.572 175.709 176.600 -0.533 0.000 1.032 57 E CA 0.151 56.240 56.400 -0.518 0.000 0.889 57 E CB 0.952 30.134 29.700 -0.863 0.000 0.984 57 E HN 0.578 nan 8.360 nan 0.000 0.425 58 Q N 2.614 122.190 119.800 -0.373 0.000 2.695 58 Q HA 0.128 4.468 4.340 0.000 0.000 0.246 58 Q C -1.161 174.636 176.000 -0.339 0.000 0.961 58 Q CA -0.405 55.218 55.803 -0.301 0.000 0.708 58 Q CB 0.681 29.277 28.738 -0.237 0.000 1.282 58 Q HN 0.254 nan 8.270 nan 0.000 0.482 59 E N 2.097 122.161 120.200 -0.228 0.000 2.191 59 E HA 0.212 4.562 4.350 0.000 0.000 0.278 59 E C -1.074 175.488 176.600 -0.062 0.000 0.972 59 E CA -0.591 55.705 56.400 -0.174 0.000 0.804 59 E CB 1.013 30.718 29.700 0.008 0.000 1.110 59 E HN 0.428 nan 8.360 nan 0.000 0.394 60 Y N 1.540 121.859 120.300 0.032 0.000 2.404 60 Y HA 0.246 4.796 4.550 0.000 0.000 0.344 60 Y C 0.959 176.885 175.900 0.044 0.000 0.995 60 Y CA -0.189 57.929 58.100 0.030 0.000 1.201 60 Y CB 0.601 39.070 38.460 0.016 0.000 1.151 60 Y HN 0.332 nan 8.280 nan 0.000 0.517 61 E N 0.917 121.239 120.200 0.205 0.000 2.447 61 E HA 0.711 5.061 4.350 0.000 0.000 0.258 61 E C -1.443 175.211 176.600 0.089 0.000 0.916 61 E CA -1.236 55.243 56.400 0.133 0.000 0.846 61 E CB 2.236 32.020 29.700 0.139 0.000 1.517 61 E HN 0.164 nan 8.360 nan 0.000 0.418 62 V N 1.538 121.486 119.914 0.058 0.000 2.448 62 V HA 0.204 4.324 4.120 0.000 0.000 0.295 62 V C -0.585 175.532 176.094 0.040 0.000 1.025 62 V CA -0.725 61.597 62.300 0.036 0.000 0.859 62 V CB 1.396 33.225 31.823 0.010 0.000 0.988 62 V HN 0.503 nan 8.190 nan 0.000 0.431 63 Q N 4.758 124.581 119.800 0.038 0.000 2.279 63 Q HA 0.569 4.909 4.340 0.000 0.000 0.256 63 Q C -0.786 175.233 176.000 0.031 0.000 0.937 63 Q CA 0.292 56.118 55.803 0.039 0.000 0.933 63 Q CB 1.171 29.932 28.738 0.038 0.000 1.189 63 Q HN 0.716 nan 8.270 nan 0.000 0.417 64 M N 4.473 124.094 119.600 0.034 0.000 2.436 64 M HA 0.514 4.994 4.480 0.000 0.000 0.331 64 M C -0.769 175.551 176.300 0.034 0.000 1.135 64 M CA -0.568 54.751 55.300 0.030 0.000 0.987 64 M CB 1.605 34.223 32.600 0.030 0.000 1.687 64 M HN 0.533 nan 8.290 nan 0.000 0.445 65 I N 4.197 124.788 120.570 0.035 0.000 2.468 65 I HA 0.381 4.551 4.170 0.000 0.000 0.284 65 I C -1.344 174.801 176.117 0.046 0.000 1.038 65 I CA -0.581 60.743 61.300 0.040 0.000 1.083 65 I CB 1.370 39.395 38.000 0.042 0.000 1.223 65 I HN 0.490 nan 8.210 nan 0.000 0.443 66 L N 6.392 127.641 121.223 0.043 0.000 2.334 66 L HA 0.536 4.877 4.340 0.000 0.000 0.273 66 L C -0.274 176.624 176.870 0.048 0.000 1.013 66 L CA -0.504 54.361 54.840 0.041 0.000 0.816 66 L CB 1.435 43.509 42.059 0.025 0.000 1.278 66 L HN 0.384 nan 8.230 nan 0.000 0.431 67 K N 0.721 121.150 120.400 0.049 0.000 2.274 67 K HA 0.755 5.075 4.320 0.000 0.000 0.262 67 K C -0.528 176.068 176.600 -0.006 0.000 0.961 67 K CA -0.418 55.899 56.287 0.049 0.000 0.833 67 K CB 1.990 34.555 32.500 0.108 0.000 1.102 67 K HN 0.650 nan 8.250 nan 0.000 0.436 68 T N 0.121 114.675 114.554 0.001 0.000 2.645 68 T HA 0.430 4.780 4.350 0.000 0.000 0.300 68 T C -1.252 173.462 174.700 0.024 0.000 1.210 68 T CA -0.580 61.514 62.100 -0.009 0.000 1.034 68 T CB 1.280 70.152 68.868 0.008 0.000 1.537 68 T HN 0.657 nan 8.240 nan 0.000 0.492 69 T N -0.423 114.175 114.554 0.073 0.000 2.940 69 T HA 0.508 4.858 4.350 0.000 0.000 0.288 69 T C 1.759 176.486 174.700 0.044 0.000 1.033 69 T CA -0.042 62.093 62.100 0.060 0.000 1.033 69 T CB 1.022 69.932 68.868 0.070 0.000 1.079 69 T HN 0.902 nan 8.240 nan 0.000 0.496 70 V N -0.349 119.570 119.914 0.009 0.000 2.568 70 V HA -0.122 3.998 4.120 0.000 0.000 0.253 70 V C 2.352 178.419 176.094 -0.046 0.000 1.072 70 V CA 1.940 64.235 62.300 -0.007 0.000 1.084 70 V CB -1.837 29.980 31.823 -0.010 0.000 0.676 70 V HN 1.005 nan 8.190 nan 0.000 0.469 71 S N -0.541 115.093 115.700 -0.111 0.000 2.561 71 S HA -0.052 4.418 4.470 0.000 0.000 0.225 71 S C 1.421 175.814 174.600 -0.344 0.000 0.977 71 S CA 1.183 59.242 58.200 -0.235 0.000 0.926 71 S CB -0.713 62.294 63.200 -0.322 0.000 0.769 71 S HN 0.836 nan 8.310 nan 0.000 0.533 72 H N 0.719 119.776 119.070 -0.021 0.000 2.893 72 H HA 0.208 4.764 4.556 0.000 0.000 0.270 72 H C 2.115 177.434 175.328 -0.014 0.000 1.095 72 H CA 0.231 56.266 56.048 -0.022 0.000 1.186 72 H CB 0.243 29.985 29.762 -0.034 0.000 1.562 72 H HN 0.583 nan 8.280 nan 0.000 0.536 73 Q N 0.742 120.589 119.800 0.078 0.000 2.077 73 Q HA -0.291 4.049 4.340 0.000 0.000 0.206 73 Q C 1.865 177.890 176.000 0.042 0.000 0.989 73 Q CA 1.829 57.663 55.803 0.052 0.000 0.853 73 Q CB -0.092 28.664 28.738 0.030 0.000 0.907 73 Q HN 0.273 nan 8.270 nan 0.000 0.418 74 Q N 1.101 120.919 119.800 0.030 0.000 2.050 74 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 74 Q C 2.142 178.164 176.000 0.036 0.000 0.980 74 Q CA 2.237 58.055 55.803 0.025 0.000 0.840 74 Q CB -0.668 28.078 28.738 0.013 0.000 0.898 74 Q HN 0.519 nan 8.270 nan 0.000 0.424 75 A N 0.111 122.961 122.820 0.050 0.000 1.902 75 A HA -0.144 4.177 4.320 0.000 0.000 0.217 75 A C 2.016 179.633 177.584 0.054 0.000 1.181 75 A CA 1.498 53.569 52.037 0.058 0.000 0.623 75 A CB -0.925 18.126 19.000 0.084 0.000 0.818 75 A HN 0.475 nan 8.150 nan 0.000 0.443 76 L N 0.021 121.278 121.223 0.056 0.000 2.012 76 L HA -0.148 4.192 4.340 0.000 0.000 0.210 76 L C 2.290 179.184 176.870 0.040 0.000 1.073 76 L CA 1.773 56.636 54.840 0.039 0.000 0.748 76 L CB -0.574 41.504 42.059 0.033 0.000 0.891 76 L HN 0.420 nan 8.230 nan 0.000 0.431 77 L N -0.739 120.507 121.223 0.037 0.000 2.046 77 L HA -0.218 4.122 4.340 0.000 0.000 0.208 77 L C 2.527 179.419 176.870 0.036 0.000 1.077 77 L CA 1.687 56.546 54.840 0.031 0.000 0.747 77 L CB -0.736 41.337 42.059 0.023 0.000 0.896 77 L HN 0.402 nan 8.230 nan 0.000 0.432 78 E N -0.843 119.380 120.200 0.038 0.000 2.106 78 E HA -0.229 4.122 4.350 0.000 0.000 0.192 78 E C 2.301 178.936 176.600 0.059 0.000 0.984 78 E CA 1.375 57.797 56.400 0.038 0.000 0.806 78 E CB -0.238 29.482 29.700 0.032 0.000 0.750 78 E HN 0.529 nan 8.360 nan 0.000 0.458 79 C N 0.848 120.196 119.300 0.080 0.000 2.476 79 C HA -0.013 4.447 4.460 0.000 0.000 0.278 79 C C 2.568 177.666 174.990 0.180 0.000 1.274 79 C CA 0.266 59.370 59.018 0.144 0.000 1.713 79 C CB -0.970 26.837 27.740 0.113 0.000 2.039 79 C HN 0.376 nan 8.230 nan 0.000 0.484 80 L N 0.888 122.178 121.223 0.112 0.000 2.012 80 L HA -0.187 4.154 4.340 0.000 0.000 0.210 80 L C 2.794 179.748 176.870 0.140 0.000 1.073 80 L CA 2.170 57.081 54.840 0.118 0.000 0.748 80 L CB -0.706 41.399 42.059 0.077 0.000 0.891 80 L HN 0.436 nan 8.230 nan 0.000 0.431 81 K N -0.065 120.385 120.400 0.085 0.000 2.002 81 K HA -0.204 4.116 4.320 0.000 0.000 0.209 81 K C 2.332 178.977 176.600 0.076 0.000 1.048 81 K CA 1.878 58.199 56.287 0.056 0.000 0.930 81 K CB -0.074 32.438 32.500 0.019 0.000 0.714 81 K HN 0.361 nan 8.250 nan 0.000 0.438 82 S N -0.228 115.497 115.700 0.042 0.000 2.402 82 S HA -0.149 4.321 4.470 0.000 0.000 0.229 82 S C 1.741 176.287 174.600 -0.090 0.000 1.021 82 S CA 0.853 59.031 58.200 -0.037 0.000 0.974 82 S CB -0.461 62.680 63.200 -0.099 0.000 0.800 82 S HN 0.394 nan 8.310 nan 0.000 0.484 83 H N -0.146 118.954 119.070 0.049 0.000 2.551 83 H HA 0.212 4.768 4.556 -0.000 0.000 0.266 83 H C 0.283 175.631 175.328 0.033 0.000 0.964 83 H CA 0.477 56.542 56.048 0.029 0.000 1.180 83 H CB -0.202 29.566 29.762 0.009 0.000 1.408 83 H HN 0.623 nan 8.280 nan 0.000 0.563 84 H N 2.509 121.611 119.070 0.053 0.000 2.683 84 H HA 0.042 4.599 4.556 0.001 0.000 0.339 84 H C -1.125 174.192 175.328 -0.018 0.000 1.081 84 H CA -1.697 54.340 56.048 -0.017 0.000 1.432 84 H CB 1.428 31.169 29.762 -0.034 0.000 1.462 84 H HN 0.010 nan 8.280 nan 0.000 0.557 85 P HA -0.191 nan 4.420 nan 0.000 0.222 85 P C -0.355 177.146 177.300 0.335 0.000 1.147 85 P CA 1.072 64.225 63.100 0.089 0.000 0.790 85 P CB 0.285 31.955 31.700 -0.049 0.000 0.780 86 Y N 0.464 120.994 120.300 0.383 0.000 2.300 86 Y HA 0.171 4.721 4.550 -0.000 0.000 0.328 86 Y C 2.248 178.178 175.900 0.049 0.000 1.270 86 Y CA -1.057 57.138 58.100 0.158 0.000 1.352 86 Y CB 0.019 38.516 38.460 0.062 0.000 1.286 86 Y HN -0.047 nan 8.280 nan 0.000 0.536 87 Q N 0.345 120.238 119.800 0.154 0.000 2.096 87 Q HA 0.010 4.350 4.340 0.000 0.000 0.197 87 Q C -0.203 175.820 176.000 0.038 0.000 0.964 87 Q CA 1.357 57.206 55.803 0.075 0.000 0.838 87 Q CB 0.154 28.922 28.738 0.051 0.000 0.906 87 Q HN 0.613 nan 8.270 nan 0.000 0.444 88 T N 2.384 116.946 114.554 0.014 0.000 3.418 88 T HA 0.257 4.607 4.350 0.000 0.000 0.315 88 T C -2.411 172.249 174.700 -0.067 0.000 1.447 88 T CA -0.985 61.101 62.100 -0.023 0.000 1.641 88 T CB 1.072 69.941 68.868 0.001 0.000 0.904 88 T HN 0.135 nan 8.240 nan 0.000 0.640 89 P HA 0.234 nan 4.420 nan 0.000 0.274 89 P C -0.201 177.014 177.300 -0.143 0.000 1.256 89 P CA -0.486 62.471 63.100 -0.238 0.000 0.795 89 P CB 1.129 32.296 31.700 -0.888 0.000 1.038 90 E N 0.830 120.973 120.200 -0.095 0.000 2.351 90 E HA 0.199 4.549 4.350 0.000 0.000 0.266 90 E C -0.955 175.621 176.600 -0.040 0.000 1.031 90 E CA -0.087 56.283 56.400 -0.050 0.000 0.911 90 E CB -0.114 29.574 29.700 -0.019 0.000 0.986 90 E HN 0.333 nan 8.360 nan 0.000 0.446 91 L N 6.850 128.057 121.223 -0.027 0.000 2.573 91 L HA 0.373 4.713 4.340 0.000 0.000 0.260 91 L C -1.099 175.771 176.870 -0.000 0.000 0.997 91 L CA -0.355 54.479 54.840 -0.011 0.000 0.890 91 L CB 0.791 42.840 42.059 -0.016 0.000 1.179 91 L HN 0.498 nan 8.230 nan 0.000 0.439 92 L N 3.199 124.427 121.223 0.008 0.000 2.381 92 L HA 0.723 5.063 4.340 0.000 0.000 0.268 92 L C -0.613 176.268 176.870 0.018 0.000 0.997 92 L CA -1.083 53.764 54.840 0.012 0.000 0.818 92 L CB 2.771 44.838 42.059 0.013 0.000 1.310 92 L HN 0.091 nan 8.230 nan 0.000 0.416 93 V N 3.325 123.250 119.914 0.019 0.000 2.417 93 V HA 0.470 4.590 4.120 0.000 0.000 0.291 93 V C -0.431 175.677 176.094 0.024 0.000 1.024 93 V CA -0.540 61.774 62.300 0.023 0.000 0.861 93 V CB 1.827 33.663 31.823 0.021 0.000 0.985 93 V HN 0.355 nan 8.190 nan 0.000 0.436 94 L N 7.722 128.962 121.223 0.028 0.000 2.329 94 L HA 0.657 4.997 4.340 0.000 0.000 0.279 94 L C -2.190 174.700 176.870 0.034 0.000 1.014 94 L CA -1.881 52.977 54.840 0.030 0.000 0.814 94 L CB 1.991 44.069 42.059 0.032 0.000 1.257 94 L HN 0.440 nan 8.230 nan 0.000 0.424 95 P HA 0.217 nan 4.420 nan 0.000 0.282 95 P C -0.993 176.334 177.300 0.046 0.000 1.249 95 P CA -0.368 62.754 63.100 0.037 0.000 0.806 95 P CB 1.675 33.394 31.700 0.032 0.000 0.984 96 V N 3.170 123.116 119.914 0.053 0.000 2.328 96 V HA 0.122 4.242 4.120 0.000 0.000 0.278 96 V C 1.720 177.859 176.094 0.075 0.000 1.021 96 V CA 0.030 62.370 62.300 0.066 0.000 0.838 96 V CB 0.643 32.509 31.823 0.072 0.000 0.999 96 V HN 0.726 nan 8.190 nan 0.000 0.447 97 T N 0.405 115.011 114.554 0.086 0.000 3.067 97 T HA 0.118 4.468 4.350 0.000 0.000 0.261 97 T C 0.528 175.338 174.700 0.183 0.000 1.110 97 T CA 0.661 62.822 62.100 0.101 0.000 1.113 97 T CB 0.014 68.928 68.868 0.077 0.000 0.917 97 T HN 0.718 nan 8.240 nan 0.000 0.499 98 H N -1.250 117.845 119.070 0.041 0.000 2.917 98 H HA 0.508 5.064 4.556 -0.000 0.000 0.299 98 H C -1.263 174.102 175.328 0.062 0.000 1.418 98 H CA -0.366 55.709 56.048 0.045 0.000 1.138 98 H CB 1.428 31.211 29.762 0.034 0.000 1.830 98 H HN 0.423 nan 8.280 nan 0.000 0.514 99 G N 1.058 109.465 108.800 -0.656 0.000 2.338 99 G HA2 0.170 4.130 3.960 0.000 0.000 0.295 99 G HA3 0.170 4.130 3.960 0.000 0.000 0.295 99 G C -1.708 172.962 174.900 -0.383 0.000 1.461 99 G CA -0.647 44.237 45.100 -0.360 0.000 0.817 99 G HN 0.602 nan 8.290 nan 0.000 0.556 100 D N -0.290 120.029 120.400 -0.136 0.000 2.487 100 D HA 0.343 4.983 4.640 0.000 0.000 0.243 100 D C 1.753 178.066 176.300 0.023 0.000 1.154 100 D CA 0.905 54.877 54.000 -0.045 0.000 0.876 100 D CB 0.906 41.716 40.800 0.017 0.000 1.161 100 D HN 0.250 nan 8.370 nan 0.000 0.478 101 T N 2.714 117.277 114.554 0.015 0.000 2.699 101 T HA -0.169 4.181 4.350 0.000 0.000 0.268 101 T C 1.001 175.745 174.700 0.073 0.000 1.036 101 T CA 1.338 63.465 62.100 0.045 0.000 1.147 101 T CB -0.142 68.755 68.868 0.049 0.000 0.862 101 T HN 0.502 nan 8.240 nan 0.000 0.446 102 D N -0.370 120.082 120.400 0.086 0.000 2.183 102 D HA -0.029 4.611 4.640 0.000 0.000 0.203 102 D C 1.665 178.067 176.300 0.169 0.000 0.969 102 D CA 0.688 54.750 54.000 0.105 0.000 0.842 102 D CB -0.267 40.581 40.800 0.079 0.000 0.957 102 D HN 0.415 nan 8.370 nan 0.000 0.484 103 Y N 1.520 121.859 120.300 0.065 0.000 2.184 103 Y HA -0.072 4.478 4.550 -0.000 0.000 0.290 103 Y C 2.181 178.200 175.900 0.198 0.000 1.129 103 Y CA 1.110 59.287 58.100 0.127 0.000 1.144 103 Y CB -0.391 38.106 38.460 0.061 0.000 0.995 103 Y HN -0.132 nan 8.280 nan 0.000 0.513 104 L N -0.946 120.335 121.223 0.097 0.000 2.083 104 L HA -0.219 4.122 4.340 0.000 0.000 0.209 104 L C 2.759 179.612 176.870 -0.027 0.000 1.083 104 L CA 1.611 56.452 54.840 0.002 0.000 0.752 104 L CB -0.855 41.230 42.059 0.043 0.000 0.899 104 L HN 0.230 nan 8.230 nan 0.000 0.433 105 S N -0.533 115.183 115.700 0.027 0.000 2.368 105 S HA -0.243 4.227 4.470 0.000 0.000 0.224 105 S C 1.754 176.364 174.600 0.016 0.000 1.029 105 S CA 1.061 59.276 58.200 0.025 0.000 0.988 105 S CB -0.392 62.841 63.200 0.056 0.000 0.838 105 S HN 0.573 nan 8.310 nan 0.000 0.462 106 W N 1.833 123.049 121.300 -0.140 0.000 2.388 106 W HA 0.070 4.730 4.660 0.000 0.000 0.294 106 W C 1.689 178.082 176.519 -0.211 0.000 1.212 106 W CA 1.034 58.282 57.345 -0.161 0.000 1.271 106 W CB -0.402 28.954 29.460 -0.175 0.000 1.126 106 W HN 0.283 nan 8.180 nan 0.000 0.535 107 L N 0.629 121.599 121.223 -0.422 0.000 2.056 107 L HA -0.244 4.096 4.340 0.000 0.000 0.207 107 L C 2.491 179.113 176.870 -0.413 0.000 1.078 107 L CA 1.486 55.977 54.840 -0.582 0.000 0.749 107 L CB -1.047 40.794 42.059 -0.363 0.000 0.901 107 L HN 0.056 nan 8.230 nan 0.000 0.433 108 N N 0.075 118.630 118.700 -0.241 0.000 2.142 108 N HA -0.139 4.601 4.740 0.000 0.000 0.186 108 N C 1.860 177.268 175.510 -0.170 0.000 1.023 108 N CA 1.458 54.419 53.050 -0.149 0.000 0.852 108 N CB -0.004 38.437 38.487 -0.076 0.000 0.998 108 N HN 0.294 nan 8.380 nan 0.000 0.424 109 A N 0.597 123.296 122.820 -0.201 0.000 1.933 109 A HA -0.049 4.271 4.320 0.000 0.000 0.218 109 A C 2.388 179.819 177.584 -0.255 0.000 1.175 109 A CA 1.301 53.233 52.037 -0.175 0.000 0.628 109 A CB -0.484 18.444 19.000 -0.120 0.000 0.814 109 A HN 0.193 nan 8.150 nan 0.000 0.444 110 S N -0.773 114.654 115.700 -0.456 0.000 2.474 110 S HA 0.144 4.614 4.470 0.000 0.000 0.235 110 S C 0.689 175.092 174.600 -0.328 0.000 0.997 110 S CA 0.505 58.416 58.200 -0.480 0.000 0.949 110 S CB -0.379 62.325 63.200 -0.826 0.000 0.766 110 S HN 0.429 nan 8.310 nan 0.000 0.517 111 L N 0.000 121.061 121.223 -0.270 0.000 2.949 111 L HA 0.000 4.340 4.340 0.000 0.000 0.249 111 L CA 0.000 54.697 54.840 -0.238 0.000 0.813 111 L CB 0.000 41.902 42.059 -0.262 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502