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 3k0t_1_A DATA FIRST_RESID 3 DATA SEQUENCE KTVITSDKAP AAIGPYSQAI KAGNTVYXSG QIPLDPSTXE LVEGIEAQIT DATA SEQUENCE QVFENLKSVA QAAGGSFKDI VKLNIFLTDL GHFAKVNEIX GSYFSQPYPA DATA SEQUENCE RAAIGVAALP RGAQVEXDAI LVI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.621 176.600 0.035 0.000 0.988 3 K CA 0.000 56.311 56.287 0.039 0.000 0.838 3 K CB 0.000 32.518 32.500 0.031 0.000 1.064 4 T N 1.778 116.358 114.554 0.043 0.000 2.876 4 T HA 0.347 4.694 4.350 -0.006 0.000 0.289 4 T C -0.632 174.092 174.700 0.040 0.000 1.014 4 T CA -0.638 61.484 62.100 0.036 0.000 0.986 4 T CB 2.008 70.898 68.868 0.037 0.000 1.021 4 T HN 0.196 nan 8.240 nan 0.000 0.458 5 V N 4.079 124.010 119.914 0.028 0.000 2.461 5 V HA 0.313 4.429 4.120 -0.006 0.000 0.275 5 V C -0.093 176.017 176.094 0.026 0.000 1.047 5 V CA -0.722 61.593 62.300 0.025 0.000 0.955 5 V CB 0.650 32.477 31.823 0.008 0.000 0.988 5 V HN 0.681 nan 8.190 nan 0.000 0.471 6 I N 4.802 125.394 120.570 0.036 0.000 2.331 6 I HA 0.534 4.700 4.170 -0.006 0.000 0.292 6 I C 0.261 176.394 176.117 0.026 0.000 0.998 6 I CA 0.145 61.467 61.300 0.037 0.000 1.267 6 I CB 1.220 39.253 38.000 0.054 0.000 1.386 6 I HN 0.616 nan 8.210 nan 0.000 0.476 7 T N 3.753 118.318 114.554 0.018 0.000 3.032 7 T HA 0.403 4.750 4.350 -0.006 0.000 0.312 7 T C -0.572 174.135 174.700 0.011 0.000 1.078 7 T CA -0.706 61.398 62.100 0.007 0.000 1.028 7 T CB 2.101 70.964 68.868 -0.009 0.000 1.091 7 T HN 0.561 nan 8.240 nan 0.000 0.457 8 S N 1.232 116.940 115.700 0.014 0.000 2.548 8 S HA 0.422 4.888 4.470 -0.006 0.000 0.276 8 S C 0.125 174.733 174.600 0.013 0.000 1.129 8 S CA -0.744 57.466 58.200 0.015 0.000 0.931 8 S CB 1.242 64.456 63.200 0.024 0.000 1.068 8 S HN 0.787 nan 8.310 nan 0.000 0.480 9 D N 3.454 123.860 120.400 0.009 0.000 2.363 9 D HA 0.025 4.661 4.640 -0.006 0.000 0.226 9 D C 1.002 177.310 176.300 0.014 0.000 1.020 9 D CA 0.413 54.418 54.000 0.008 0.000 0.892 9 D CB 0.144 40.947 40.800 0.004 0.000 0.900 9 D HN 0.428 nan 8.370 nan 0.000 0.531 10 K N 0.013 120.423 120.400 0.018 0.000 2.365 10 K HA 0.204 4.521 4.320 -0.006 0.000 0.197 10 K C 0.857 177.475 176.600 0.031 0.000 1.042 10 K CA 0.327 56.627 56.287 0.021 0.000 0.987 10 K CB 0.420 32.931 32.500 0.019 0.000 0.779 10 K HN 0.245 nan 8.250 nan 0.000 0.484 11 A N 2.279 125.119 122.820 0.034 0.000 2.294 11 A HA 0.488 4.804 4.320 -0.006 0.000 0.330 11 A C -2.557 175.052 177.584 0.041 0.000 1.133 11 A CA -1.692 50.373 52.037 0.046 0.000 0.836 11 A CB 0.438 19.473 19.000 0.057 0.000 1.190 11 A HN -0.139 nan 8.150 nan 0.000 0.492 12 P HA 0.231 nan 4.420 nan 0.000 0.266 12 P C -0.183 177.142 177.300 0.042 0.000 1.195 12 P CA 0.376 63.506 63.100 0.050 0.000 0.768 12 P CB 0.485 32.225 31.700 0.067 0.000 0.838 13 A N 3.248 126.084 122.820 0.026 0.000 2.540 13 A HA 0.374 4.690 4.320 -0.006 0.000 0.239 13 A C 0.576 178.154 177.584 -0.011 0.000 1.061 13 A CA 0.264 52.300 52.037 -0.002 0.000 0.758 13 A CB -0.431 18.568 19.000 -0.002 0.000 0.991 13 A HN 0.547 nan 8.150 nan 0.000 0.502 14 A N 3.755 126.499 122.820 -0.126 0.000 2.621 14 A HA 0.536 4.852 4.320 -0.006 0.000 0.329 14 A C -0.153 177.230 177.584 -0.335 0.000 1.458 14 A CA -0.402 51.400 52.037 -0.392 0.000 1.052 14 A CB -0.368 18.185 19.000 -0.744 0.000 1.142 14 A HN 0.590 nan 8.150 nan 0.000 0.523 15 I N 2.280 122.807 120.570 -0.071 0.000 2.304 15 I HA 0.658 4.824 4.170 -0.006 0.000 0.291 15 I C 0.825 177.016 176.117 0.123 0.000 1.018 15 I CA 0.386 61.688 61.300 0.002 0.000 1.260 15 I CB 0.041 38.066 38.000 0.042 0.000 1.390 15 I HN 0.871 nan 8.210 nan 0.000 0.475 16 G N 8.758 117.597 108.800 0.066 0.000 2.343 16 G HA2 0.021 3.978 3.960 -0.006 0.000 0.465 16 G HA3 0.021 3.978 3.960 -0.006 0.000 0.465 16 G C -2.846 172.143 174.900 0.149 0.000 1.282 16 G CA -0.831 44.371 45.100 0.169 0.000 0.996 16 G HN 0.399 nan 8.290 nan 0.000 0.521 17 P HA 0.346 nan 4.420 nan 0.000 0.225 17 P C -0.882 176.560 177.300 0.236 0.000 1.768 17 P CA 0.323 63.509 63.100 0.144 0.000 0.943 17 P CB -1.141 30.615 31.700 0.093 0.000 1.936 18 Y N -2.896 117.407 120.300 0.005 0.000 2.656 18 Y HA 0.691 5.237 4.550 -0.007 0.000 0.334 18 Y C -0.980 174.930 175.900 0.016 0.000 1.179 18 Y CA -1.261 56.845 58.100 0.009 0.000 1.050 18 Y CB 0.449 38.915 38.460 0.010 0.000 1.308 18 Y HN -0.221 nan 8.280 nan 0.000 0.456 19 S N 0.958 116.663 115.700 0.009 0.000 2.607 19 S HA 0.243 4.709 4.470 -0.006 0.000 0.303 19 S C 0.362 174.984 174.600 0.036 0.000 1.086 19 S CA -0.918 57.234 58.200 -0.081 0.000 0.995 19 S CB 1.873 65.071 63.200 -0.002 0.000 1.084 19 S HN 0.850 nan 8.310 nan 0.000 0.507 20 Q N 0.456 120.254 119.800 -0.004 0.000 2.135 20 Q HA 0.008 4.345 4.340 -0.006 0.000 0.204 20 Q C 0.452 176.525 176.000 0.121 0.000 0.981 20 Q CA 1.233 57.087 55.803 0.085 0.000 0.856 20 Q CB -0.006 28.762 28.738 0.050 0.000 0.902 20 Q HN 0.734 nan 8.270 nan 0.000 0.425 21 A N -0.354 122.525 122.820 0.098 0.000 2.605 21 A HA 0.562 4.879 4.320 -0.006 0.000 0.294 21 A C -1.655 175.995 177.584 0.110 0.000 1.062 21 A CA -0.724 51.384 52.037 0.120 0.000 0.682 21 A CB 1.456 20.522 19.000 0.110 0.000 1.278 21 A HN 0.066 nan 8.150 nan 0.000 0.410 22 I N 1.320 121.978 120.570 0.148 0.000 2.436 22 I HA 0.409 4.575 4.170 -0.006 0.000 0.289 22 I C -0.068 176.156 176.117 0.180 0.000 1.010 22 I CA -0.386 60.996 61.300 0.136 0.000 1.098 22 I CB 1.673 39.743 38.000 0.117 0.000 1.266 22 I HN 0.816 nan 8.210 nan 0.000 0.434 23 K N 5.168 125.643 120.400 0.126 0.000 2.234 23 K HA 0.725 5.042 4.320 -0.006 0.000 0.277 23 K C -0.718 175.957 176.600 0.125 0.000 1.038 23 K CA -0.365 55.994 56.287 0.119 0.000 0.888 23 K CB 1.230 33.774 32.500 0.073 0.000 1.091 23 K HN 0.743 nan 8.250 nan 0.000 0.467 24 A N 4.182 127.101 122.820 0.166 0.000 2.363 24 A HA 0.644 4.960 4.320 -0.006 0.000 0.296 24 A C 0.440 178.092 177.584 0.114 0.000 1.237 24 A CA 0.061 52.182 52.037 0.141 0.000 0.773 24 A CB 0.600 19.708 19.000 0.179 0.000 1.153 24 A HN 1.024 nan 8.150 nan 0.000 0.473 25 G N 2.733 111.577 108.800 0.074 0.000 2.561 25 G HA2 -0.349 3.607 3.960 -0.006 0.000 0.289 25 G HA3 -0.349 3.607 3.960 -0.006 0.000 0.289 25 G C 0.764 175.691 174.900 0.045 0.000 1.169 25 G CA 0.868 46.001 45.100 0.055 0.000 0.980 25 G HN 0.805 nan 8.290 nan 0.000 0.550 26 N N 0.961 119.683 118.700 0.035 0.000 2.353 26 N HA 0.259 4.996 4.740 -0.006 0.000 0.185 26 N C 0.371 175.880 175.510 -0.001 0.000 1.098 26 N CA 1.172 54.233 53.050 0.018 0.000 0.872 26 N CB 0.343 38.837 38.487 0.013 0.000 0.970 26 N HN 0.532 nan 8.380 nan 0.000 0.467 27 T N 0.328 114.881 114.554 -0.001 0.000 2.767 27 T HA 0.410 4.756 4.350 -0.006 0.000 0.284 27 T C -0.354 174.280 174.700 -0.110 0.000 0.973 27 T CA -0.485 61.556 62.100 -0.099 0.000 0.996 27 T CB 1.910 70.690 68.868 -0.147 0.000 0.927 27 T HN -0.309 nan 8.240 nan 0.000 0.456 28 V N 4.857 124.669 119.914 -0.169 0.000 2.347 28 V HA 0.402 4.518 4.120 -0.006 0.000 0.280 28 V C -0.724 175.262 176.094 -0.181 0.000 1.021 28 V CA -0.903 61.355 62.300 -0.071 0.000 0.847 28 V CB 0.118 31.940 31.823 -0.001 0.000 0.990 28 V HN 0.780 nan 8.190 nan 0.000 0.444 32 G N 1.067 109.923 108.800 0.092 0.000 2.441 32 G HA2 0.444 4.400 3.960 -0.006 0.000 0.243 32 G HA3 0.444 4.400 3.960 -0.006 0.000 0.243 32 G C -0.802 174.142 174.900 0.074 0.000 1.281 32 G CA 0.038 45.196 45.100 0.096 0.000 0.854 32 G HN 0.338 nan 8.290 nan 0.000 0.560 33 Q N 0.339 120.180 119.800 0.070 0.000 2.333 33 Q HA 0.449 4.785 4.340 -0.006 0.000 0.267 33 Q C 0.301 176.316 176.000 0.025 0.000 1.012 33 Q CA -0.479 55.357 55.803 0.055 0.000 0.824 33 Q CB 2.272 31.044 28.738 0.058 0.000 1.290 33 Q HN 0.697 nan 8.270 nan 0.000 0.449 34 I N -1.307 119.277 120.570 0.022 0.000 3.076 34 I HA 0.564 4.730 4.170 -0.006 0.000 0.313 34 I C -2.020 174.099 176.117 0.002 0.000 1.053 34 I CA -3.044 58.260 61.300 0.006 0.000 1.048 34 I CB 1.454 39.456 38.000 0.003 0.000 1.264 34 I HN 0.219 nan 8.210 nan 0.000 0.498 35 P HA 0.212 nan 4.420 nan 0.000 0.262 35 P C -0.672 176.634 177.300 0.010 0.000 1.647 35 P CA 0.393 63.491 63.100 -0.004 0.000 0.865 35 P CB -0.342 31.351 31.700 -0.010 0.000 1.834 36 L N 0.570 121.804 121.223 0.019 0.000 2.305 36 L HA 0.240 4.577 4.340 -0.006 0.000 0.281 36 L C 0.900 177.787 176.870 0.028 0.000 1.085 36 L CA -0.610 54.245 54.840 0.025 0.000 0.813 36 L CB 0.626 42.705 42.059 0.034 0.000 1.157 36 L HN -0.014 nan 8.230 nan 0.000 0.436 37 D N 5.311 125.726 120.400 0.025 0.000 2.325 37 D HA 0.124 4.761 4.640 -0.006 0.000 0.251 37 D C -1.733 174.583 176.300 0.027 0.000 1.196 37 D CA -1.937 52.079 54.000 0.026 0.000 0.866 37 D CB 1.741 42.554 40.800 0.022 0.000 1.101 37 D HN 0.193 nan 8.370 nan 0.000 0.476 38 P HA -0.181 nan 4.420 nan 0.000 0.216 38 P C 1.301 178.615 177.300 0.023 0.000 1.150 38 P CA 1.458 64.575 63.100 0.028 0.000 0.843 38 P CB 0.141 31.859 31.700 0.029 0.000 0.787 39 S N -2.166 113.546 115.700 0.020 0.000 2.461 39 S HA -0.017 4.449 4.470 -0.006 0.000 0.228 39 S C 1.119 175.728 174.600 0.015 0.000 1.005 39 S CA 0.934 59.143 58.200 0.016 0.000 0.942 39 S CB -1.457 61.752 63.200 0.015 0.000 0.776 39 S HN 0.286 nan 8.310 nan 0.000 0.514 43 L N 1.892 123.122 121.223 0.011 0.000 2.397 43 L HA 0.301 4.637 4.340 -0.006 0.000 0.271 43 L C 0.523 177.399 176.870 0.009 0.000 1.148 43 L CA -0.767 54.079 54.840 0.009 0.000 0.825 43 L CB 0.348 42.410 42.059 0.005 0.000 1.117 43 L HN 0.364 nan 8.230 nan 0.000 0.456 44 V N -0.485 119.435 119.914 0.009 0.000 2.881 44 V HA 0.250 4.366 4.120 -0.006 0.000 0.303 44 V C 0.248 176.344 176.094 0.004 0.000 1.070 44 V CA -0.891 61.415 62.300 0.010 0.000 1.074 44 V CB 0.764 32.596 31.823 0.015 0.000 1.012 44 V HN 0.644 nan 8.190 nan 0.000 0.482 45 E N 1.994 122.196 120.200 0.004 0.000 2.283 45 E HA 0.578 4.924 4.350 -0.006 0.000 0.278 45 E C 0.425 177.022 176.600 -0.005 0.000 1.027 45 E CA 0.679 57.079 56.400 0.000 0.000 0.843 45 E CB 1.285 30.987 29.700 0.003 0.000 1.062 45 E HN 1.542 nan 8.360 nan 0.000 0.401 46 G N 1.952 110.742 108.800 -0.017 0.000 2.907 46 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.686 46 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.686 46 G C 0.288 175.152 174.900 -0.061 0.000 1.115 46 G CA -0.282 44.799 45.100 -0.032 0.000 0.760 46 G HN 0.504 nan 8.290 nan 0.000 0.620 47 I N 1.326 121.820 120.570 -0.125 0.000 2.226 47 I HA -0.023 4.143 4.170 -0.006 0.000 0.245 47 I C 2.302 178.358 176.117 -0.101 0.000 1.100 47 I CA 2.700 63.883 61.300 -0.195 0.000 1.374 47 I CB -0.148 37.526 38.000 -0.543 0.000 1.057 47 I HN 0.739 nan 8.210 nan 0.000 0.413 48 E N 0.801 120.967 120.200 -0.057 0.000 2.051 48 E HA -0.155 4.191 4.350 -0.006 0.000 0.192 48 E C 2.259 178.880 176.600 0.035 0.000 0.991 48 E CA 1.574 57.980 56.400 0.010 0.000 0.799 48 E CB -0.654 29.062 29.700 0.027 0.000 0.748 48 E HN 0.591 nan 8.360 nan 0.000 0.449 49 A N 0.789 123.620 122.820 0.020 0.000 1.972 49 A HA -0.238 4.078 4.320 -0.006 0.000 0.219 49 A C 2.066 179.664 177.584 0.023 0.000 1.169 49 A CA 1.409 53.466 52.037 0.032 0.000 0.635 49 A CB -0.369 18.643 19.000 0.021 0.000 0.810 49 A HN 0.188 nan 8.150 nan 0.000 0.446 50 Q N -0.640 119.157 119.800 -0.005 0.000 2.083 50 Q HA -0.065 4.272 4.340 -0.006 0.000 0.198 50 Q C 2.067 178.045 176.000 -0.037 0.000 0.969 50 Q CA 1.362 57.153 55.803 -0.019 0.000 0.838 50 Q CB -0.263 28.455 28.738 -0.033 0.000 0.900 50 Q HN 0.741 nan 8.270 nan 0.000 0.436 51 I N 0.434 120.985 120.570 -0.031 0.000 2.179 51 I HA -0.274 3.892 4.170 -0.006 0.000 0.242 51 I C 2.210 178.314 176.117 -0.023 0.000 1.088 51 I CA 1.256 62.516 61.300 -0.067 0.000 1.357 51 I CB -0.375 37.644 38.000 0.032 0.000 1.051 51 I HN 0.189 nan 8.210 nan 0.000 0.409 52 T N -0.422 114.198 114.554 0.110 0.000 2.746 52 T HA -0.254 4.093 4.350 -0.006 0.000 0.267 52 T C 1.827 176.595 174.700 0.114 0.000 1.039 52 T CA 1.415 63.636 62.100 0.202 0.000 1.142 52 T CB -0.237 68.760 68.868 0.215 0.000 0.866 52 T HN 0.240 nan 8.240 nan 0.000 0.444 53 Q N 0.820 120.652 119.800 0.055 0.000 2.119 53 Q HA -0.041 4.295 4.340 -0.006 0.000 0.201 53 Q C 2.184 178.188 176.000 0.007 0.000 0.972 53 Q CA 1.189 57.016 55.803 0.039 0.000 0.847 53 Q CB -0.646 28.108 28.738 0.026 0.000 0.903 53 Q HN 0.361 nan 8.270 nan 0.000 0.433 54 V N 0.127 119.999 119.914 -0.070 0.000 2.343 54 V HA -0.212 3.905 4.120 -0.006 0.000 0.247 54 V C 1.807 177.846 176.094 -0.092 0.000 1.051 54 V CA 1.653 63.879 62.300 -0.124 0.000 1.036 54 V CB -0.637 31.032 31.823 -0.256 0.000 0.654 54 V HN 0.306 nan 8.190 nan 0.000 0.451 55 F N 0.242 120.147 119.950 -0.075 0.000 2.186 55 F HA -0.072 4.453 4.527 -0.004 0.000 0.299 55 F C 2.527 178.267 175.800 -0.100 0.000 1.090 55 F CA 1.099 59.005 58.000 -0.157 0.000 1.307 55 F CB -0.605 37.931 39.000 -0.772 0.000 1.019 55 F HN 0.149 nan 8.300 nan 0.000 0.489 56 E N 0.261 120.518 120.200 0.095 0.000 2.077 56 E HA -0.174 4.172 4.350 -0.006 0.000 0.193 56 E C 1.955 178.615 176.600 0.100 0.000 0.989 56 E CA 1.011 57.475 56.400 0.108 0.000 0.800 56 E CB -0.612 29.156 29.700 0.114 0.000 0.746 56 E HN 0.373 nan 8.360 nan 0.000 0.452 57 N N 0.804 119.563 118.700 0.098 0.000 2.084 57 N HA -0.107 4.629 4.740 -0.006 0.000 0.190 57 N C 2.116 177.710 175.510 0.141 0.000 1.030 57 N CA 0.702 53.809 53.050 0.096 0.000 0.849 57 N CB -0.458 38.073 38.487 0.073 0.000 1.012 57 N HN 0.158 nan 8.380 nan 0.000 0.423 58 L N 0.919 122.267 121.223 0.209 0.000 2.093 58 L HA -0.116 4.221 4.340 -0.006 0.000 0.208 58 L C 2.411 179.527 176.870 0.410 0.000 1.085 58 L CA 1.015 56.035 54.840 0.301 0.000 0.755 58 L CB -0.280 41.981 42.059 0.338 0.000 0.904 58 L HN 0.193 nan 8.230 nan 0.000 0.435 59 K N -0.100 120.498 120.400 0.331 0.000 2.057 59 K HA -0.161 4.155 4.320 -0.006 0.000 0.207 59 K C 2.195 178.816 176.600 0.036 0.000 1.049 59 K CA 1.696 57.977 56.287 -0.009 0.000 0.931 59 K CB 0.021 32.316 32.500 -0.341 0.000 0.714 59 K HN 0.103 nan 8.250 nan 0.000 0.440 60 S N 0.255 115.990 115.700 0.058 0.000 2.370 60 S HA -0.119 4.348 4.470 -0.006 0.000 0.226 60 S C 1.894 176.533 174.600 0.065 0.000 1.033 60 S CA 1.407 59.635 58.200 0.047 0.000 1.011 60 S CB -0.148 63.082 63.200 0.049 0.000 0.852 60 S HN 0.157 nan 8.310 nan 0.000 0.457 61 V N 1.836 121.810 119.914 0.099 0.000 2.379 61 V HA -0.117 4.000 4.120 -0.006 0.000 0.245 61 V C 2.639 178.795 176.094 0.103 0.000 1.044 61 V CA 1.498 63.857 62.300 0.098 0.000 1.036 61 V CB -1.226 30.666 31.823 0.115 0.000 0.664 61 V HN 0.523 nan 8.190 nan 0.000 0.453 62 A N -0.551 122.357 122.820 0.146 0.000 1.908 62 A HA -0.312 4.005 4.320 -0.006 0.000 0.218 62 A C 2.186 179.821 177.584 0.085 0.000 1.181 62 A CA 2.108 54.233 52.037 0.146 0.000 0.627 62 A CB -0.501 18.655 19.000 0.260 0.000 0.818 62 A HN 0.629 nan 8.150 nan 0.000 0.445 63 Q N -0.836 118.998 119.800 0.056 0.000 2.119 63 Q HA -0.058 4.279 4.340 -0.006 0.000 0.201 63 Q C 2.348 178.364 176.000 0.028 0.000 0.972 63 Q CA 1.263 57.081 55.803 0.025 0.000 0.847 63 Q CB -0.373 28.365 28.738 -0.000 0.000 0.903 63 Q HN 0.689 nan 8.270 nan 0.000 0.433 64 A N 0.794 123.635 122.820 0.035 0.000 2.070 64 A HA -0.023 4.293 4.320 -0.006 0.000 0.220 64 A C 2.027 179.632 177.584 0.034 0.000 1.159 64 A CA 1.376 53.432 52.037 0.031 0.000 0.656 64 A CB -0.364 18.656 19.000 0.034 0.000 0.800 64 A HN 0.353 nan 8.150 nan 0.000 0.453 65 A N -1.692 121.154 122.820 0.043 0.000 2.307 65 A HA 0.438 4.755 4.320 -0.006 0.000 0.218 65 A C 1.631 179.237 177.584 0.035 0.000 1.228 65 A CA 0.995 53.058 52.037 0.043 0.000 0.857 65 A CB -0.911 18.121 19.000 0.054 0.000 0.897 65 A HN 1.810 nan 8.150 nan 0.000 0.495 66 G N -1.999 106.819 108.800 0.030 0.000 2.147 66 G HA2 0.028 3.985 3.960 -0.006 0.000 0.244 66 G HA3 0.028 3.985 3.960 -0.006 0.000 0.244 66 G C 0.637 175.552 174.900 0.025 0.000 1.005 66 G CA 0.518 45.632 45.100 0.022 0.000 0.713 66 G HN 1.455 nan 8.290 nan 0.000 0.515 67 G N -1.327 107.494 108.800 0.035 0.000 3.247 67 G HA2 1.041 4.998 3.960 -0.006 0.000 0.226 67 G HA3 1.041 4.998 3.960 -0.006 0.000 0.226 67 G C -0.105 174.825 174.900 0.050 0.000 1.220 67 G CA 0.559 45.685 45.100 0.043 0.000 0.875 67 G HN 1.863 nan 8.290 nan 0.000 0.606 68 S N -2.389 113.360 115.700 0.081 0.000 0.000 68 S HA 0.438 4.904 4.470 -0.006 0.000 0.000 68 S C 0.053 174.798 174.600 0.241 0.000 0.000 68 S CA -0.472 57.786 58.200 0.098 0.000 0.000 68 S CB 0.540 63.748 63.200 0.013 0.000 0.000 68 S HN 0.263 nan 8.310 nan 0.000 0.000 69 F N 1.516 121.413 119.950 -0.087 0.000 2.408 69 F HA 0.150 4.672 4.527 -0.009 0.000 0.300 69 F C 2.222 178.016 175.800 -0.010 0.000 1.090 69 F CA 0.776 58.695 58.000 -0.135 0.000 1.427 69 F CB -0.882 37.779 39.000 -0.565 0.000 1.070 69 F HN 0.607 nan 8.300 nan 0.000 0.549 70 K N -0.162 120.334 120.400 0.161 0.000 2.209 70 K HA -0.140 4.177 4.320 -0.006 0.000 0.204 70 K C 1.076 177.738 176.600 0.103 0.000 1.048 70 K CA 1.298 57.651 56.287 0.110 0.000 0.940 70 K CB -0.140 32.391 32.500 0.050 0.000 0.729 70 K HN 0.228 nan 8.250 nan 0.000 0.451 71 D N 0.515 120.978 120.400 0.105 0.000 2.340 71 D HA 0.042 4.679 4.640 -0.006 0.000 0.220 71 D C 0.489 176.831 176.300 0.070 0.000 1.039 71 D CA 0.304 54.347 54.000 0.073 0.000 0.866 71 D CB 0.258 41.093 40.800 0.059 0.000 0.913 71 D HN 0.166 nan 8.370 nan 0.000 0.523 72 I N 2.034 122.668 120.570 0.108 0.000 2.517 72 I HA -0.082 4.085 4.170 -0.006 0.000 0.285 72 I C 1.753 177.907 176.117 0.062 0.000 1.106 72 I CA -0.235 61.112 61.300 0.079 0.000 1.402 72 I CB 1.485 39.551 38.000 0.111 0.000 1.399 72 I HN -0.181 nan 8.210 nan 0.000 0.535 73 V N 2.498 122.421 119.914 0.015 0.000 3.263 73 V HA 0.246 4.363 4.120 -0.006 0.000 0.248 73 V C 0.419 176.507 176.094 -0.010 0.000 1.145 73 V CA 0.556 62.859 62.300 0.005 0.000 1.107 73 V CB -0.198 31.619 31.823 -0.011 0.000 0.797 73 V HN 0.713 nan 8.190 nan 0.000 0.467 74 K N 0.476 120.862 120.400 -0.024 0.000 2.501 74 K HA 0.716 5.032 4.320 -0.006 0.000 0.252 74 K C -1.773 174.795 176.600 -0.053 0.000 0.934 74 K CA -0.645 55.620 56.287 -0.038 0.000 0.797 74 K CB 2.139 34.623 32.500 -0.027 0.000 1.270 74 K HN 0.240 nan 8.250 nan 0.000 0.431 75 L N 3.230 124.403 121.223 -0.084 0.000 2.410 75 L HA 0.585 4.921 4.340 -0.006 0.000 0.270 75 L C -1.615 175.165 176.870 -0.150 0.000 0.983 75 L CA -0.127 54.650 54.840 -0.106 0.000 0.822 75 L CB 2.018 43.992 42.059 -0.142 0.000 1.285 75 L HN 0.806 nan 8.230 nan 0.000 0.409 76 N N 5.122 123.700 118.700 -0.204 0.000 2.400 76 N HA 0.642 5.378 4.740 -0.006 0.000 0.288 76 N C -1.232 173.894 175.510 -0.639 0.000 1.024 76 N CA -0.455 52.344 53.050 -0.418 0.000 0.894 76 N CB 1.783 40.017 38.487 -0.422 0.000 1.173 76 N HN 0.473 nan 8.380 nan 0.000 0.487 77 I N 2.837 123.012 120.570 -0.659 0.000 2.362 77 I HA 0.356 4.523 4.170 -0.006 0.000 0.289 77 I C -1.089 174.631 176.117 -0.661 0.000 0.994 77 I CA -0.590 60.400 61.300 -0.517 0.000 1.158 77 I CB 0.698 38.596 38.000 -0.170 0.000 1.315 77 I HN 0.337 nan 8.210 nan 0.000 0.451 78 F N 7.029 126.945 119.950 -0.057 0.000 2.427 78 F HA 0.592 5.116 4.527 -0.005 0.000 0.348 78 F C -0.306 175.468 175.800 -0.043 0.000 1.125 78 F CA -0.624 57.341 58.000 -0.059 0.000 0.989 78 F CB 1.063 40.032 39.000 -0.053 0.000 1.165 78 F HN 0.130 nan 8.300 nan 0.000 0.442 79 L N 2.428 123.716 121.223 0.108 0.000 2.365 79 L HA 0.403 4.740 4.340 -0.006 0.000 0.273 79 L C 1.085 177.997 176.870 0.070 0.000 1.000 79 L CA -0.595 54.295 54.840 0.083 0.000 0.819 79 L CB 2.518 44.619 42.059 0.070 0.000 1.284 79 L HN 0.741 nan 8.230 nan 0.000 0.418 80 T N -3.142 111.457 114.554 0.076 0.000 3.023 80 T HA -0.026 4.321 4.350 -0.006 0.000 0.266 80 T C 0.331 175.057 174.700 0.042 0.000 1.093 80 T CA 0.496 62.627 62.100 0.051 0.000 1.129 80 T CB 0.001 68.899 68.868 0.050 0.000 0.899 80 T HN 0.450 nan 8.240 nan 0.000 0.491 81 D N 0.101 120.540 120.400 0.066 0.000 2.402 81 D HA 0.292 4.928 4.640 -0.006 0.000 0.252 81 D C 0.687 176.965 176.300 -0.037 0.000 1.294 81 D CA -0.596 53.398 54.000 -0.011 0.000 0.948 81 D CB 0.856 41.621 40.800 -0.058 0.000 1.202 81 D HN 0.085 nan 8.370 nan 0.000 0.561 82 L N 2.403 123.600 121.223 -0.043 0.000 2.549 82 L HA 0.043 4.379 4.340 -0.006 0.000 0.230 82 L C 2.277 179.147 176.870 0.000 0.000 1.162 82 L CA 0.972 55.802 54.840 -0.018 0.000 0.834 82 L CB 0.063 42.082 42.059 -0.066 0.000 0.947 82 L HN 0.494 nan 8.230 nan 0.000 0.452 83 G N -1.311 107.410 108.800 -0.131 0.000 2.498 83 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.219 83 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.219 83 G C 1.027 175.852 174.900 -0.125 0.000 1.119 83 G CA 0.381 45.386 45.100 -0.159 0.000 0.766 83 G HN 0.539 nan 8.290 nan 0.000 0.552 84 H N -1.807 117.320 119.070 0.095 0.000 2.551 84 H HA 0.225 4.777 4.556 -0.006 0.000 0.271 84 H C 1.611 177.033 175.328 0.155 0.000 0.984 84 H CA -0.614 55.493 56.048 0.099 0.000 1.164 84 H CB 0.233 30.042 29.762 0.077 0.000 1.437 84 H HN 0.261 nan 8.280 nan 0.000 0.550 85 F N 2.054 122.049 119.950 0.075 0.000 2.161 85 F HA -0.176 4.348 4.527 -0.006 0.000 0.300 85 F C 2.303 178.127 175.800 0.041 0.000 1.089 85 F CA 1.115 59.140 58.000 0.041 0.000 1.282 85 F CB -0.487 38.514 39.000 0.002 0.000 1.010 85 F HN 0.175 nan 8.300 nan 0.000 0.485 86 A N -0.355 122.456 122.820 -0.016 0.000 1.972 86 A HA -0.209 4.107 4.320 -0.006 0.000 0.219 86 A C 2.159 179.701 177.584 -0.069 0.000 1.169 86 A CA 1.781 53.743 52.037 -0.124 0.000 0.635 86 A CB -0.657 18.322 19.000 -0.035 0.000 0.810 86 A HN 0.313 nan 8.150 nan 0.000 0.446 87 K N -0.112 120.308 120.400 0.034 0.000 2.097 87 K HA -0.019 4.297 4.320 -0.006 0.000 0.205 87 K C 1.663 178.305 176.600 0.070 0.000 1.050 87 K CA 1.596 57.921 56.287 0.063 0.000 0.938 87 K CB -0.608 31.954 32.500 0.103 0.000 0.718 87 K HN 0.191 nan 8.250 nan 0.000 0.442 88 V N 1.285 121.242 119.914 0.072 0.000 2.295 88 V HA -0.280 3.836 4.120 -0.006 0.000 0.246 88 V C 1.739 177.862 176.094 0.049 0.000 1.049 88 V CA 2.295 64.670 62.300 0.125 0.000 1.024 88 V CB -0.732 31.187 31.823 0.160 0.000 0.648 88 V HN 0.434 nan 8.190 nan 0.000 0.447 89 N N -0.302 118.290 118.700 -0.181 0.000 2.104 89 N HA -0.247 4.489 4.740 -0.006 0.000 0.190 89 N C 1.972 177.425 175.510 -0.096 0.000 1.024 89 N CA 1.551 54.458 53.050 -0.238 0.000 0.853 89 N CB -0.133 38.111 38.487 -0.404 0.000 1.008 89 N HN 0.621 nan 8.380 nan 0.000 0.424 90 E N 0.792 120.967 120.200 -0.043 0.000 2.028 90 E HA -0.098 4.248 4.350 -0.006 0.000 0.191 90 E C 0.658 177.299 176.600 0.069 0.000 0.988 90 E CA 0.526 56.930 56.400 0.007 0.000 0.799 90 E CB 0.114 29.824 29.700 0.017 0.000 0.755 90 E HN 0.225 nan 8.360 nan 0.000 0.447 94 S N -0.789 114.933 115.700 0.036 0.000 2.540 94 S HA 0.359 4.826 4.470 -0.006 0.000 0.218 94 S C 1.186 175.538 174.600 -0.412 0.000 0.977 94 S CA 0.305 58.410 58.200 -0.159 0.000 0.918 94 S CB 0.063 63.150 63.200 -0.188 0.000 0.806 94 S HN 0.371 nan 8.310 nan 0.000 0.496 95 Y N -0.490 119.764 120.300 -0.078 0.000 2.423 95 Y HA 0.506 5.052 4.550 -0.007 0.000 0.257 95 Y C -0.210 175.497 175.900 -0.321 0.000 1.087 95 Y CA -0.499 57.450 58.100 -0.252 0.000 1.258 95 Y CB 0.718 38.943 38.460 -0.392 0.000 1.237 95 Y HN 0.193 nan 8.280 nan 0.000 0.517 96 F N -0.581 119.478 119.950 0.182 0.000 2.613 96 F HA 0.607 5.128 4.527 -0.010 0.000 0.314 96 F C 0.026 175.933 175.800 0.179 0.000 1.075 96 F CA -1.016 57.114 58.000 0.216 0.000 0.945 96 F CB 2.058 41.231 39.000 0.288 0.000 1.310 96 F HN -0.277 nan 8.300 nan 0.000 0.467 97 S N -0.334 115.483 115.700 0.194 0.000 2.671 97 S HA 0.485 4.951 4.470 -0.006 0.000 0.277 97 S C -1.547 172.668 174.600 -0.641 0.000 1.165 97 S CA -1.358 56.745 58.200 -0.162 0.000 0.822 97 S CB 1.567 64.723 63.200 -0.073 0.000 1.150 97 S HN 0.572 nan 8.310 nan 0.000 0.479 98 Q N 1.437 120.768 119.800 -0.781 0.000 2.337 98 Q HA 0.329 4.665 4.340 -0.006 0.000 0.270 98 Q C -2.157 173.673 176.000 -0.283 0.000 1.002 98 Q CA -1.108 54.303 55.803 -0.655 0.000 0.888 98 Q CB -0.397 28.111 28.738 -0.383 0.000 1.222 98 Q HN 0.453 nan 8.270 nan 0.000 0.400 99 P HA 0.120 nan 4.420 nan 0.000 0.287 99 P C -1.323 175.905 177.300 -0.120 0.000 1.281 99 P CA -0.175 62.832 63.100 -0.155 0.000 0.781 99 P CB 0.371 32.041 31.700 -0.049 0.000 0.903 100 Y N 3.002 123.321 120.300 0.032 0.000 2.314 100 Y HA 0.292 4.843 4.550 0.002 0.000 0.334 100 Y C -1.271 174.610 175.900 -0.032 0.000 1.266 100 Y CA -1.730 56.372 58.100 0.002 0.000 1.391 100 Y CB -0.878 37.548 38.460 -0.056 0.000 1.306 100 Y HN 0.365 nan 8.280 nan 0.000 0.558 101 P HA 0.296 nan 4.420 nan 0.000 0.274 101 P C -0.986 176.301 177.300 -0.021 0.000 1.246 101 P CA -0.518 62.585 63.100 0.004 0.000 0.795 101 P CB 0.588 32.235 31.700 -0.088 0.000 1.006 102 A N 1.944 124.752 122.820 -0.019 0.000 2.313 102 A HA 0.639 4.956 4.320 -0.006 0.000 0.261 102 A C 0.313 177.862 177.584 -0.058 0.000 1.090 102 A CA -0.044 51.978 52.037 -0.026 0.000 0.807 102 A CB 0.122 19.113 19.000 -0.015 0.000 1.055 102 A HN 0.755 nan 8.150 nan 0.000 0.492 103 R N -0.892 119.574 120.500 -0.058 0.000 2.690 103 R HA 0.712 5.048 4.340 -0.006 0.000 0.269 103 R C -1.230 175.026 176.300 -0.072 0.000 1.037 103 R CA -0.292 55.760 56.100 -0.079 0.000 0.877 103 R CB 1.189 31.431 30.300 -0.096 0.000 1.255 103 R HN 1.318 nan 8.270 nan 0.000 0.467 104 A N 0.966 123.720 122.820 -0.111 0.000 2.401 104 A HA 0.919 5.236 4.320 -0.006 0.000 0.310 104 A C -1.283 176.175 177.584 -0.209 0.000 1.075 104 A CA -0.382 51.578 52.037 -0.128 0.000 0.746 104 A CB 2.081 21.016 19.000 -0.109 0.000 1.277 104 A HN 1.091 nan 8.150 nan 0.000 0.425 105 A N 1.690 124.366 122.820 -0.241 0.000 2.408 105 A HA 0.728 5.045 4.320 -0.006 0.000 0.295 105 A C -0.634 176.752 177.584 -0.329 0.000 1.040 105 A CA -0.287 51.525 52.037 -0.376 0.000 0.707 105 A CB 0.537 19.134 19.000 -0.671 0.000 1.235 105 A HN 1.860 nan 8.150 nan 0.000 0.418 106 I N -0.395 120.036 120.570 -0.230 0.000 2.865 106 I HA 0.915 5.081 4.170 -0.006 0.000 0.302 106 I C 0.109 176.188 176.117 -0.064 0.000 1.140 106 I CA -1.118 60.113 61.300 -0.114 0.000 1.021 106 I CB 2.462 40.467 38.000 0.009 0.000 1.233 106 I HN 0.636 nan 8.210 nan 0.000 0.427 107 G N 3.928 112.693 108.800 -0.058 0.000 2.320 107 G HA2 0.542 4.499 3.960 -0.006 0.000 0.300 107 G HA3 0.542 4.499 3.960 -0.006 0.000 0.300 107 G C -0.245 174.658 174.900 0.006 0.000 1.126 107 G CA -0.483 44.601 45.100 -0.028 0.000 0.896 107 G HN 0.841 nan 8.290 nan 0.000 0.436 108 V N 0.609 120.540 119.914 0.029 0.000 3.096 108 V HA 0.816 4.932 4.120 -0.006 0.000 0.319 108 V C 1.180 177.271 176.094 -0.005 0.000 1.082 108 V CA -0.087 62.220 62.300 0.011 0.000 1.022 108 V CB 1.416 33.242 31.823 0.005 0.000 1.103 108 V HN 0.825 nan 8.190 nan 0.000 0.455 109 A N 1.675 124.483 122.820 -0.020 0.000 1.929 109 A HA 0.714 5.030 4.320 -0.006 0.000 0.216 109 A C 1.230 178.803 177.584 -0.017 0.000 1.176 109 A CA 1.332 53.357 52.037 -0.019 0.000 0.628 109 A CB -0.466 18.519 19.000 -0.025 0.000 0.816 109 A HN 2.226 nan 8.150 nan 0.000 0.444 110 A N -2.074 120.730 122.820 -0.027 0.000 2.601 110 A HA 0.678 4.994 4.320 -0.006 0.000 0.291 110 A C -1.399 176.159 177.584 -0.042 0.000 1.075 110 A CA -0.497 51.525 52.037 -0.026 0.000 0.671 110 A CB 0.529 19.513 19.000 -0.027 0.000 1.277 110 A HN 0.331 nan 8.150 nan 0.000 0.417 111 L N 0.368 121.571 121.223 -0.034 0.000 2.371 111 L HA 0.531 4.867 4.340 -0.006 0.000 0.262 111 L C -2.495 174.348 176.870 -0.045 0.000 1.006 111 L CA -2.243 52.568 54.840 -0.049 0.000 0.818 111 L CB 2.466 44.512 42.059 -0.022 0.000 1.354 111 L HN 0.448 nan 8.230 nan 0.000 0.415 112 P HA 0.043 nan 4.420 nan 0.000 0.263 112 P C -0.335 176.947 177.300 -0.030 0.000 1.175 112 P CA 0.288 63.357 63.100 -0.052 0.000 0.761 112 P CB 0.289 31.947 31.700 -0.069 0.000 0.794 113 R N 2.005 122.491 120.500 -0.023 0.000 3.989 113 R HA -0.215 4.121 4.340 -0.006 0.000 0.377 113 R C 1.074 177.370 176.300 -0.007 0.000 1.158 113 R CA 0.682 56.775 56.100 -0.011 0.000 1.035 113 R CB -2.748 27.549 30.300 -0.005 0.000 1.557 113 R HN 0.913 nan 8.270 nan 0.000 0.551 114 G N -0.477 108.317 108.800 -0.010 0.000 2.137 114 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.237 114 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.237 114 G C 0.298 175.199 174.900 0.000 0.000 1.002 114 G CA 0.469 45.566 45.100 -0.004 0.000 0.702 114 G HN 0.897 nan 8.290 nan 0.000 0.515 115 A N -0.620 122.199 122.820 -0.002 0.000 2.466 115 A HA 0.589 4.906 4.320 -0.006 0.000 0.238 115 A C 1.213 178.804 177.584 0.012 0.000 1.074 115 A CA 1.128 53.166 52.037 0.002 0.000 0.774 115 A CB 0.287 19.286 19.000 -0.001 0.000 1.015 115 A HN 0.554 nan 8.150 nan 0.000 0.498 116 Q N -0.195 119.614 119.800 0.015 0.000 2.402 116 Q HA 0.270 4.606 4.340 -0.006 0.000 0.206 116 Q C -0.064 175.964 176.000 0.046 0.000 0.919 116 Q CA 0.547 56.372 55.803 0.036 0.000 0.923 116 Q CB 0.732 29.486 28.738 0.027 0.000 1.048 116 Q HN 0.539 nan 8.270 nan 0.000 0.515 117 V N -0.022 119.906 119.914 0.024 0.000 2.969 117 V HA 0.444 4.560 4.120 -0.006 0.000 0.304 117 V C -1.825 174.283 176.094 0.023 0.000 1.192 117 V CA -0.562 61.753 62.300 0.026 0.000 0.962 117 V CB 2.395 34.209 31.823 -0.015 0.000 1.045 117 V HN 0.200 nan 8.190 nan 0.000 0.428 121 A N -0.586 122.259 122.820 0.041 0.000 2.586 121 A HA 0.730 5.046 4.320 -0.006 0.000 0.290 121 A C -1.671 175.914 177.584 0.002 0.000 1.086 121 A CA -0.846 51.194 52.037 0.006 0.000 0.665 121 A CB 1.153 20.144 19.000 -0.016 0.000 1.279 121 A HN 0.594 nan 8.150 nan 0.000 0.423 122 I N 0.580 121.126 120.570 -0.039 0.000 2.465 122 I HA 0.480 4.646 4.170 -0.006 0.000 0.291 122 I C -1.122 174.941 176.117 -0.090 0.000 1.014 122 I CA -0.635 60.594 61.300 -0.119 0.000 1.093 122 I CB 1.848 39.742 38.000 -0.177 0.000 1.267 122 I HN 0.566 nan 8.210 nan 0.000 0.431 123 L N 7.053 128.214 121.223 -0.103 0.000 2.329 123 L HA 0.621 4.958 4.340 -0.006 0.000 0.279 123 L C -0.897 175.930 176.870 -0.071 0.000 1.014 123 L CA -0.501 54.312 54.840 -0.045 0.000 0.814 123 L CB 1.906 43.964 42.059 -0.001 0.000 1.257 123 L HN 0.274 nan 8.230 nan 0.000 0.424 124 V N 5.766 125.660 119.914 -0.034 0.000 2.409 124 V HA 0.382 4.498 4.120 -0.006 0.000 0.290 124 V C 0.394 176.486 176.094 -0.004 0.000 1.017 124 V CA -0.692 61.589 62.300 -0.031 0.000 0.841 124 V CB 1.235 33.040 31.823 -0.030 0.000 1.003 124 V HN 0.536 nan 8.190 nan 0.000 0.426 125 I N 0.000 120.570 120.570 0.000 0.000 2.984 125 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 125 I CA 0.000 61.307 61.300 0.011 0.000 1.566 125 I CB 0.000 38.008 38.000 0.014 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494