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 1ue7_1_A DATA FIRST_RESID 3 DATA SEQUENCE GDTTITIVGN LTADPELRFT PSGAAVANFT VASTPRIYDR XXXXXXDGEA DATA SEQUENCE LFLRCNIWRE AAENVAESLT RGARVIVSGR LKQRXXXXXX XXXXTVIEVE DATA SEQUENCE VDEIGPSLRY ATAKVNKASR SG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 3 G C 0.000 174.901 174.900 0.002 0.000 0.946 3 G CA 0.000 45.100 45.100 0.000 0.000 0.502 4 D N 0.551 120.953 120.400 0.003 0.000 1.880 4 D HA -0.347 4.298 4.640 0.007 0.000 0.613 4 D C 1.516 177.819 176.300 0.006 0.000 0.646 4 D CA 4.104 58.107 54.000 0.005 0.000 1.702 4 D CB -1.054 39.748 40.800 0.004 0.000 0.194 4 D HN 1.097 nan 8.370 nan 0.000 0.255 5 T N -0.563 113.994 114.554 0.005 0.000 3.669 5 T HA -0.293 4.061 4.350 0.007 0.000 0.371 5 T C 0.145 174.849 174.700 0.007 0.000 0.763 5 T CA 1.312 63.415 62.100 0.005 0.000 1.877 5 T CB -1.812 67.059 68.868 0.005 0.000 1.799 5 T HN 0.557 nan 8.240 nan 0.000 0.720 6 T N 0.983 115.541 114.554 0.007 0.000 2.813 6 T HA 0.605 4.959 4.350 0.007 0.000 0.297 6 T C 0.005 174.709 174.700 0.007 0.000 1.036 6 T CA -0.293 61.812 62.100 0.009 0.000 1.044 6 T CB 0.762 69.635 68.868 0.010 0.000 0.993 6 T HN 0.604 nan 8.240 nan 0.000 0.535 7 I N 1.567 122.142 120.570 0.008 0.000 2.722 7 I HA 0.348 4.523 4.170 0.007 0.000 0.292 7 I C -1.017 175.104 176.117 0.007 0.000 1.267 7 I CA -0.557 60.747 61.300 0.006 0.000 1.036 7 I CB 2.390 40.392 38.000 0.003 0.000 1.281 7 I HN 0.673 nan 8.210 nan 0.000 0.423 8 T N 7.838 122.395 114.554 0.005 0.000 2.771 8 T HA 0.534 4.888 4.350 0.007 0.000 0.281 8 T C -0.566 174.136 174.700 0.003 0.000 0.982 8 T CA -0.261 61.843 62.100 0.006 0.000 0.978 8 T CB 1.040 69.910 68.868 0.003 0.000 0.930 8 T HN 0.427 nan 8.240 nan 0.000 0.447 9 I N 3.692 124.266 120.570 0.008 0.000 2.498 9 I HA 0.634 4.808 4.170 0.007 0.000 0.290 9 I C -1.378 174.742 176.117 0.005 0.000 1.032 9 I CA -0.885 60.416 61.300 0.002 0.000 1.073 9 I CB 1.283 39.284 38.000 0.001 0.000 1.251 9 I HN 0.304 nan 8.210 nan 0.000 0.426 10 V N 7.246 127.155 119.914 -0.007 0.000 2.448 10 V HA 0.939 5.063 4.120 0.007 0.000 0.295 10 V C 0.303 176.387 176.094 -0.018 0.000 1.025 10 V CA -0.014 62.281 62.300 -0.009 0.000 0.859 10 V CB 1.100 32.912 31.823 -0.018 0.000 0.988 10 V HN 0.993 nan 8.190 nan 0.000 0.431 11 G N 4.266 113.059 108.800 -0.012 0.000 2.430 11 G HA2 0.316 4.280 3.960 0.007 0.000 0.300 11 G HA3 0.316 4.280 3.960 0.007 0.000 0.300 11 G C -1.681 173.212 174.900 -0.011 0.000 1.330 11 G CA -0.809 44.274 45.100 -0.028 0.000 0.813 11 G HN 0.466 nan 8.290 nan 0.000 0.487 12 N N -0.181 118.504 118.700 -0.024 0.000 2.489 12 N HA 0.442 5.186 4.740 0.007 0.000 0.284 12 N C -0.345 175.171 175.510 0.012 0.000 1.158 12 N CA -0.485 52.562 53.050 -0.004 0.000 0.965 12 N CB 1.988 40.474 38.487 -0.003 0.000 1.195 12 N HN 0.329 nan 8.380 nan 0.000 0.506 13 L N 1.387 122.624 121.223 0.023 0.000 2.319 13 L HA 0.097 4.441 4.340 0.007 0.000 0.280 13 L C 1.933 178.845 176.870 0.070 0.000 1.099 13 L CA -0.272 54.604 54.840 0.060 0.000 0.828 13 L CB 0.733 42.798 42.059 0.009 0.000 1.150 13 L HN 0.744 nan 8.230 nan 0.000 0.442 14 T N 0.219 114.842 114.554 0.116 0.000 2.803 14 T HA 0.046 4.400 4.350 0.007 0.000 0.269 14 T C 0.630 175.389 174.700 0.099 0.000 1.052 14 T CA 0.837 63.021 62.100 0.140 0.000 1.136 14 T CB 0.065 69.056 68.868 0.206 0.000 0.864 14 T HN 0.702 nan 8.240 nan 0.000 0.467 15 A N 0.284 123.155 122.820 0.085 0.000 2.567 15 A HA 0.512 4.836 4.320 0.007 0.000 0.291 15 A C -1.707 175.904 177.584 0.045 0.000 1.048 15 A CA -1.060 51.011 52.037 0.056 0.000 0.661 15 A CB 0.284 19.316 19.000 0.054 0.000 1.288 15 A HN 0.149 nan 8.150 nan 0.000 0.424 16 D N 2.001 122.414 120.400 0.022 0.000 2.703 16 D HA 0.272 4.916 4.640 0.007 0.000 0.225 16 D C -2.066 174.244 176.300 0.018 0.000 1.119 16 D CA 0.852 54.854 54.000 0.004 0.000 0.845 16 D CB -0.009 40.793 40.800 0.003 0.000 1.182 16 D HN 0.289 nan 8.370 nan 0.000 0.493 17 P HA 0.063 nan 4.420 nan 0.000 0.271 17 P C -0.679 176.640 177.300 0.033 0.000 1.238 17 P CA 0.150 63.266 63.100 0.028 0.000 0.794 17 P CB 0.515 32.177 31.700 -0.063 0.000 0.959 18 E N 0.166 120.391 120.200 0.043 0.000 2.316 18 E HA 0.319 4.673 4.350 0.007 0.000 0.254 18 E C -1.027 175.554 176.600 -0.031 0.000 0.902 18 E CA -0.509 55.897 56.400 0.011 0.000 0.801 18 E CB 0.991 30.698 29.700 0.012 0.000 1.270 18 E HN 0.297 nan 8.360 nan 0.000 0.414 19 L N 3.271 124.464 121.223 -0.050 0.000 2.326 19 L HA 0.465 4.809 4.340 0.007 0.000 0.278 19 L C -0.237 176.528 176.870 -0.176 0.000 1.092 19 L CA -0.269 54.475 54.840 -0.160 0.000 0.810 19 L CB 0.626 42.584 42.059 -0.168 0.000 1.153 19 L HN 0.436 nan 8.230 nan 0.000 0.439 20 R N 3.753 124.058 120.500 -0.326 0.000 2.803 20 R HA 0.508 4.852 4.340 0.007 0.000 0.276 20 R C -1.990 174.078 176.300 -0.386 0.000 0.978 20 R CA -0.569 55.416 56.100 -0.191 0.000 0.939 20 R CB 1.603 31.831 30.300 -0.120 0.000 1.179 20 R HN 0.498 nan 8.270 nan 0.000 0.472 21 F N 1.776 121.746 119.950 0.033 0.000 2.771 21 F HA 0.228 4.761 4.527 0.010 0.000 0.365 21 F C -0.076 175.763 175.800 0.064 0.000 1.169 21 F CA -0.566 57.469 58.000 0.059 0.000 1.093 21 F CB 2.048 41.075 39.000 0.046 0.000 1.363 21 F HN 0.420 nan 8.300 nan 0.000 0.496 22 T N -0.838 113.848 114.554 0.220 0.000 2.945 22 T HA 0.482 4.837 4.350 0.007 0.000 0.286 22 T C -2.662 172.125 174.700 0.144 0.000 1.025 22 T CA -2.781 59.418 62.100 0.165 0.000 1.039 22 T CB 1.540 70.490 68.868 0.136 0.000 1.068 22 T HN 0.093 nan 8.240 nan 0.000 0.497 23 P HA -0.073 nan 4.420 nan 0.000 0.071 23 P C 0.350 177.693 177.300 0.072 0.000 0.576 23 P CA 1.151 64.297 63.100 0.076 0.000 1.101 23 P CB -0.646 31.089 31.700 0.060 0.000 1.695 24 S N 0.723 116.471 115.700 0.081 0.000 3.917 24 S HA 0.155 4.630 4.470 0.007 0.000 0.094 24 S C 1.088 175.743 174.600 0.091 0.000 0.815 24 S CA 0.868 59.109 58.200 0.068 0.000 1.362 24 S CB -1.081 62.154 63.200 0.060 0.000 0.819 24 S HN 0.610 nan 8.310 nan 0.000 0.731 25 G N 1.477 110.354 108.800 0.128 0.000 2.160 25 G HA2 0.077 4.041 3.960 0.007 0.000 0.244 25 G HA3 0.077 4.041 3.960 0.007 0.000 0.244 25 G C 0.148 175.189 174.900 0.236 0.000 1.022 25 G CA 0.396 45.593 45.100 0.161 0.000 0.741 25 G HN 1.621 nan 8.290 nan 0.000 0.508 26 A N -0.470 122.495 122.820 0.242 0.000 2.317 26 A HA 0.987 5.312 4.320 0.007 0.000 0.327 26 A C 0.531 178.243 177.584 0.213 0.000 1.178 26 A CA 0.499 52.686 52.037 0.250 0.000 0.817 26 A CB 1.327 nan 19.000 nan 0.000 1.189 26 A HN 2.048 nan 8.150 nan 0.000 0.489 27 A N 1.429 124.292 122.820 0.071 0.000 2.327 27 A HA 0.599 4.923 4.320 0.007 0.000 0.283 27 A C -0.432 176.996 177.584 -0.259 0.000 1.127 27 A CA -0.277 51.531 52.037 -0.382 0.000 0.810 27 A CB 0.338 19.035 19.000 -0.506 0.000 1.066 27 A HN 1.275 nan 8.150 nan 0.000 0.492 28 V N 2.087 121.718 119.914 -0.471 0.000 2.398 28 V HA 0.505 4.629 4.120 0.007 0.000 0.282 28 V C 0.378 176.197 176.094 -0.457 0.000 1.014 28 V CA -0.371 61.523 62.300 -0.677 0.000 0.838 28 V CB 1.040 32.434 31.823 -0.715 0.000 1.018 28 V HN 1.149 nan 8.190 nan 0.000 0.432 29 A N 4.475 127.092 122.820 -0.338 0.000 2.376 29 A HA 0.479 4.803 4.320 0.007 0.000 0.298 29 A C 0.241 177.807 177.584 -0.030 0.000 1.271 29 A CA -0.078 51.887 52.037 -0.120 0.000 0.926 29 A CB -0.338 18.656 19.000 -0.010 0.000 1.141 29 A HN 0.872 nan 8.150 nan 0.000 0.539 30 N N 1.378 120.055 118.700 -0.039 0.000 2.473 30 N HA 0.761 5.505 4.740 0.007 0.000 0.291 30 N C -1.000 174.598 175.510 0.147 0.000 1.083 30 N CA -0.222 52.778 53.050 -0.084 0.000 0.951 30 N CB 1.303 39.712 38.487 -0.130 0.000 1.164 30 N HN 0.664 nan 8.380 nan 0.000 0.480 31 F N -1.957 117.945 119.950 -0.081 0.000 2.765 31 F HA 0.326 4.862 4.527 0.017 0.000 0.313 31 F C -1.029 174.757 175.800 -0.024 0.000 1.136 31 F CA -1.174 56.800 58.000 -0.044 0.000 0.952 31 F CB 1.011 39.985 39.000 -0.043 0.000 1.268 31 F HN 0.195 nan 8.300 nan 0.000 0.441 32 T N 1.656 116.283 114.554 0.121 0.000 2.792 32 T HA 0.692 5.046 4.350 0.007 0.000 0.280 32 T C -1.273 173.520 174.700 0.155 0.000 0.990 32 T CA -0.529 61.603 62.100 0.055 0.000 0.960 32 T CB 1.169 70.088 68.868 0.085 0.000 0.939 32 T HN 0.773 nan 8.240 nan 0.000 0.439 33 V N 4.369 124.344 119.914 0.101 0.000 2.498 33 V HA 0.653 4.777 4.120 0.007 0.000 0.279 33 V C 0.773 176.830 176.094 -0.062 0.000 1.048 33 V CA -0.662 61.683 62.300 0.076 0.000 0.967 33 V CB 0.783 32.653 31.823 0.077 0.000 0.988 33 V HN 1.129 nan 8.190 nan 0.000 0.473 34 A N 3.916 126.639 122.820 -0.161 0.000 2.256 34 A HA 0.648 4.972 4.320 0.007 0.000 0.317 34 A C 0.071 177.454 177.584 -0.334 0.000 1.318 34 A CA -0.307 51.432 52.037 -0.497 0.000 0.894 34 A CB 1.021 19.640 19.000 -0.636 0.000 1.165 34 A HN 0.705 nan 8.150 nan 0.000 0.525 35 S N 1.975 117.486 115.700 -0.316 0.000 2.438 35 S HA 0.527 5.001 4.470 0.007 0.000 0.316 35 S C 0.086 174.590 174.600 -0.159 0.000 1.084 35 S CA -0.240 57.856 58.200 -0.172 0.000 1.107 35 S CB 0.548 63.685 63.200 -0.105 0.000 0.981 35 S HN 0.857 nan 8.310 nan 0.000 0.466 36 T N 5.411 119.900 114.554 -0.108 0.000 2.882 36 T HA 0.723 5.077 4.350 0.007 0.000 0.287 36 T C -1.089 173.591 174.700 -0.033 0.000 0.992 36 T CA -0.821 61.238 62.100 -0.068 0.000 1.076 36 T CB 1.063 69.904 68.868 -0.045 0.000 0.961 36 T HN 0.628 nan 8.240 nan 0.000 0.490 37 P HA 0.868 nan 4.420 nan 0.000 0.338 37 P C -0.799 176.501 177.300 0.000 0.000 1.308 37 P CA -0.210 62.885 63.100 -0.008 0.000 0.753 37 P CB 0.495 32.194 31.700 -0.003 0.000 1.579 38 R N -2.200 118.302 120.500 0.003 0.000 2.533 38 R HA 0.759 5.103 4.340 0.007 0.000 0.288 38 R C -0.552 175.752 176.300 0.007 0.000 1.039 38 R CA 0.359 56.463 56.100 0.007 0.000 0.909 38 R CB 0.182 30.487 30.300 0.008 0.000 1.195 38 R HN 1.203 nan 8.270 nan 0.000 0.438 39 I N -1.302 119.273 120.570 0.007 0.000 3.145 39 I HA 1.020 5.194 4.170 0.007 0.000 0.313 39 I C -0.210 175.912 176.117 0.007 0.000 1.122 39 I CA -1.218 60.086 61.300 0.007 0.000 0.987 39 I CB 1.453 39.458 38.000 0.008 0.000 1.236 39 I HN 2.136 nan 8.210 nan 0.000 0.453 40 Y N -0.138 120.166 120.300 0.006 0.000 2.314 40 Y HA 0.683 5.237 4.550 0.007 0.000 0.317 40 Y C -0.225 175.678 175.900 0.005 0.000 1.234 40 Y CA 0.625 58.728 58.100 0.006 0.000 1.111 40 Y CB 0.819 nan 38.460 nan 0.000 1.283 40 Y HN 1.968 nan 8.280 nan 0.000 0.418 41 D N 1.796 122.199 120.400 0.005 0.000 3.093 41 D HA 0.513 5.157 4.640 0.007 0.000 0.206 41 D C 1.015 177.318 176.300 0.004 0.000 1.512 41 D CA 1.281 55.284 54.000 0.004 0.000 1.420 41 D CB -0.036 40.767 40.800 0.005 0.000 1.166 41 D HN 1.928 nan 8.370 nan 0.000 0.285 50 G N 0.151 108.957 108.800 0.010 0.000 2.513 50 G HA2 0.955 4.919 3.960 0.007 0.000 0.282 50 G HA3 0.955 4.919 3.960 0.007 0.000 0.282 50 G C 0.023 174.936 174.900 0.021 0.000 1.397 50 G CA 1.457 46.567 45.100 0.016 0.000 1.291 50 G HN 2.043 nan 8.290 nan 0.000 0.596 51 E N -0.975 119.246 120.200 0.035 0.000 8.706 51 E HA 0.416 4.771 4.350 0.007 0.000 0.467 51 E C 0.081 176.706 176.600 0.042 0.000 1.156 51 E CA 0.770 57.203 56.400 0.056 0.000 2.010 51 E CB -1.070 28.662 29.700 0.052 0.000 1.008 51 E HN 2.655 nan 8.360 nan 0.000 0.266 52 A N 1.448 124.317 122.820 0.082 0.000 2.454 52 A HA 0.856 5.181 4.320 0.007 0.000 0.302 52 A C -0.590 176.988 177.584 -0.011 0.000 1.079 52 A CA -0.033 51.973 52.037 -0.051 0.000 0.731 52 A CB 1.681 20.526 19.000 -0.259 0.000 1.299 52 A HN 1.942 nan 8.150 nan 0.000 0.413 53 L N 1.940 123.076 121.223 -0.146 0.000 2.272 53 L HA 0.657 5.002 4.340 0.007 0.000 0.289 53 L C -1.805 174.961 176.870 -0.175 0.000 1.032 53 L CA -0.334 54.489 54.840 -0.028 0.000 0.810 53 L CB 0.257 42.299 42.059 -0.029 0.000 1.205 53 L HN 0.585 nan 8.230 nan 0.000 0.422 54 F N 5.917 125.867 119.950 0.001 0.000 2.404 54 F HA 0.445 4.969 4.527 -0.005 0.000 0.354 54 F C 0.200 175.993 175.800 -0.013 0.000 1.122 54 F CA -0.541 57.459 58.000 -0.001 0.000 1.080 54 F CB 1.266 40.265 39.000 -0.002 0.000 1.131 54 F HN 0.256 nan 8.300 nan 0.000 0.471 55 L N 5.794 127.063 121.223 0.077 0.000 2.318 55 L HA 0.427 4.772 4.340 0.007 0.000 0.277 55 L C -0.254 176.599 176.870 -0.029 0.000 1.008 55 L CA -1.110 53.743 54.840 0.022 0.000 0.846 55 L CB 0.782 42.834 42.059 -0.012 0.000 1.220 55 L HN 0.510 nan 8.230 nan 0.000 0.423 56 R N 2.414 122.891 120.500 -0.039 0.000 2.446 56 R HA 0.145 4.490 4.340 0.007 0.000 0.325 56 R C -0.835 175.331 176.300 -0.223 0.000 0.997 56 R CA -0.160 55.872 56.100 -0.113 0.000 1.010 56 R CB -0.740 29.514 30.300 -0.076 0.000 0.946 56 R HN 0.354 nan 8.270 nan 0.000 0.422 57 C N 3.117 122.153 119.300 -0.441 0.000 2.397 57 C HA 0.543 5.007 4.460 0.007 0.000 0.343 57 C C -0.133 174.450 174.990 -0.678 0.000 1.188 57 C CA -0.845 57.812 59.018 -0.601 0.000 1.992 57 C CB 1.349 28.545 27.740 -0.907 0.000 2.358 57 C HN 0.810 nan 8.230 nan 0.000 0.518 58 N N 1.630 120.052 118.700 -0.464 0.000 2.258 58 N HA 0.695 5.440 4.740 0.007 0.000 0.299 58 N C -1.311 174.012 175.510 -0.312 0.000 1.047 58 N CA -0.288 52.491 53.050 -0.452 0.000 0.814 58 N CB 2.378 40.601 38.487 -0.441 0.000 1.413 58 N HN 0.781 nan 8.380 nan 0.000 0.478 59 I N 0.325 120.707 120.570 -0.313 0.000 2.607 59 I HA 0.433 4.607 4.170 0.007 0.000 0.290 59 I C -0.988 175.027 176.117 -0.169 0.000 1.129 59 I CA -0.616 60.638 61.300 -0.076 0.000 1.042 59 I CB 1.908 39.984 38.000 0.126 0.000 1.242 59 I HN 0.400 nan 8.210 nan 0.000 0.421 60 W N 5.567 126.871 121.300 0.005 0.000 2.750 60 W HA 0.521 5.182 4.660 0.001 0.000 0.547 60 W C 0.848 177.362 176.519 -0.010 0.000 1.555 60 W CA -0.065 57.271 57.345 -0.014 0.000 1.449 60 W CB 0.473 29.925 29.460 -0.015 0.000 2.736 60 W HN 0.558 nan 8.180 nan 0.000 0.723 61 R N 0.262 120.971 120.500 0.349 0.000 3.520 61 R HA -0.323 4.021 4.340 0.007 0.000 0.595 61 R C 1.215 177.585 176.300 0.117 0.000 0.241 61 R CA 2.067 58.273 56.100 0.177 0.000 1.835 61 R CB -1.275 29.101 30.300 0.126 0.000 0.891 61 R HN 0.660 nan 8.270 nan 0.000 0.612 62 E N 0.196 120.448 120.200 0.085 0.000 2.494 62 E HA 0.234 4.589 4.350 0.007 0.000 0.193 62 E C 1.080 177.709 176.600 0.048 0.000 1.074 62 E CA 0.692 57.130 56.400 0.063 0.000 0.867 62 E CB 0.093 29.828 29.700 0.058 0.000 0.924 62 E HN 0.566 nan 8.360 nan 0.000 0.502 63 A N 1.142 123.997 122.820 0.059 0.000 2.119 63 A HA 0.228 4.553 4.320 0.007 0.000 0.216 63 A C 2.276 179.877 177.584 0.030 0.000 1.152 63 A CA 0.976 53.042 52.037 0.048 0.000 0.708 63 A CB -0.176 18.866 19.000 0.070 0.000 0.805 63 A HN 0.411 nan 8.150 nan 0.000 0.460 64 A N 0.486 123.318 122.820 0.021 0.000 2.044 64 A HA 0.088 4.413 4.320 0.007 0.000 0.213 64 A C 1.831 179.395 177.584 -0.034 0.000 1.169 64 A CA 1.065 53.089 52.037 -0.022 0.000 0.724 64 A CB -0.293 18.661 19.000 -0.078 0.000 0.840 64 A HN 0.696 nan 8.150 nan 0.000 0.463 65 E N 0.711 120.908 120.200 -0.006 0.000 2.152 65 E HA -0.184 4.170 4.350 0.007 0.000 0.192 65 E C 1.270 177.870 176.600 -0.000 0.000 0.983 65 E CA 1.447 57.853 56.400 0.011 0.000 0.818 65 E CB -0.299 29.428 29.700 0.045 0.000 0.758 65 E HN 0.526 nan 8.360 nan 0.000 0.467 66 N N 1.114 119.810 118.700 -0.006 0.000 2.173 66 N HA -0.085 4.659 4.740 0.007 0.000 0.184 66 N C 1.976 177.458 175.510 -0.047 0.000 1.025 66 N CA 1.316 54.356 53.050 -0.017 0.000 0.852 66 N CB -0.437 38.044 38.487 -0.011 0.000 0.998 66 N HN 0.071 nan 8.380 nan 0.000 0.427 67 V N 1.423 121.300 119.914 -0.061 0.000 2.982 67 V HA -0.123 4.001 4.120 0.007 0.000 0.265 67 V C 2.080 178.089 176.094 -0.141 0.000 1.122 67 V CA 1.603 63.827 62.300 -0.127 0.000 1.143 67 V CB -0.880 30.866 31.823 -0.127 0.000 0.726 67 V HN 0.363 nan 8.190 nan 0.000 0.507 68 A N -0.528 122.244 122.820 -0.081 0.000 1.963 68 A HA 0.029 4.353 4.320 0.007 0.000 0.207 68 A C 2.170 179.729 177.584 -0.043 0.000 1.243 68 A CA 0.702 52.702 52.037 -0.062 0.000 0.728 68 A CB -0.187 18.793 19.000 -0.034 0.000 0.895 68 A HN 0.478 nan 8.150 nan 0.000 0.467 69 E N -0.009 120.174 120.200 -0.028 0.000 2.418 69 E HA -0.044 4.310 4.350 0.007 0.000 0.197 69 E C 1.343 177.926 176.600 -0.030 0.000 1.026 69 E CA 1.166 57.556 56.400 -0.018 0.000 0.862 69 E CB 0.102 29.800 29.700 -0.005 0.000 0.799 69 E HN 0.533 nan 8.360 nan 0.000 0.518 70 S N -0.178 115.493 115.700 -0.049 0.000 2.620 70 S HA 0.217 4.691 4.470 0.007 0.000 0.234 70 S C 0.661 175.218 174.600 -0.071 0.000 1.064 70 S CA -0.275 57.892 58.200 -0.054 0.000 0.920 70 S CB 0.303 63.470 63.200 -0.055 0.000 0.826 70 S HN 0.107 nan 8.310 nan 0.000 0.557 71 L N 2.341 123.499 121.223 -0.109 0.000 2.421 71 L HA 0.581 4.925 4.340 0.007 0.000 0.263 71 L C 0.321 177.126 176.870 -0.109 0.000 1.122 71 L CA -0.351 54.411 54.840 -0.131 0.000 0.804 71 L CB 1.023 42.944 42.059 -0.229 0.000 1.150 71 L HN 0.288 nan 8.230 nan 0.000 0.457 72 T N -2.012 112.490 114.554 -0.088 0.000 2.802 72 T HA 0.314 4.669 4.350 0.007 0.000 0.311 72 T C -0.526 174.150 174.700 -0.040 0.000 1.405 72 T CA -1.103 60.963 62.100 -0.057 0.000 1.016 72 T CB 1.439 70.286 68.868 -0.034 0.000 1.352 72 T HN 0.666 nan 8.240 nan 0.000 0.498 73 R N 0.232 120.721 120.500 -0.018 0.000 2.478 73 R HA 0.256 4.601 4.340 0.007 0.000 0.281 73 R C 1.595 177.895 176.300 0.000 0.000 0.939 73 R CA 2.214 58.315 56.100 0.001 0.000 1.120 73 R CB -0.893 29.414 30.300 0.011 0.000 0.885 73 R HN 1.738 nan 8.270 nan 0.000 0.415 74 G N 1.934 110.739 108.800 0.009 0.000 2.234 74 G HA2 -0.349 3.616 3.960 0.007 0.000 0.260 74 G HA3 -0.349 3.616 3.960 0.007 0.000 0.260 74 G C 0.207 175.108 174.900 0.003 0.000 0.987 74 G CA 0.164 45.269 45.100 0.009 0.000 0.625 74 G HN 1.054 nan 8.290 nan 0.000 0.532 75 A N 0.671 123.484 122.820 -0.011 0.000 2.524 75 A HA 0.533 4.857 4.320 0.007 0.000 0.250 75 A C 0.850 178.427 177.584 -0.012 0.000 1.078 75 A CA 0.839 52.865 52.037 -0.019 0.000 0.761 75 A CB 0.092 19.061 19.000 -0.051 0.000 1.012 75 A HN 0.764 nan 8.150 nan 0.000 0.500 76 R N 1.978 122.482 120.500 0.007 0.000 2.389 76 R HA 0.450 4.794 4.340 0.007 0.000 0.295 76 R C -0.460 175.833 176.300 -0.011 0.000 1.075 76 R CA 0.085 56.193 56.100 0.014 0.000 1.005 76 R CB 0.423 30.753 30.300 0.049 0.000 0.987 76 R HN 0.829 nan 8.270 nan 0.000 0.452 77 V N 2.084 121.992 119.914 -0.011 0.000 3.114 77 V HA 0.585 4.709 4.120 0.007 0.000 0.308 77 V C -0.597 175.497 176.094 -0.001 0.000 1.168 77 V CA -1.103 61.187 62.300 -0.017 0.000 1.015 77 V CB 2.100 33.903 31.823 -0.034 0.000 1.050 77 V HN 0.681 nan 8.190 nan 0.000 0.433 78 I N 2.503 123.072 120.570 -0.002 0.000 2.339 78 I HA 0.629 4.803 4.170 0.007 0.000 0.290 78 I C -0.741 175.392 176.117 0.028 0.000 0.994 78 I CA -0.868 60.435 61.300 0.005 0.000 1.191 78 I CB 1.832 39.827 38.000 -0.008 0.000 1.343 78 I HN 0.444 nan 8.210 nan 0.000 0.458 79 V N 4.767 124.707 119.914 0.043 0.000 2.409 79 V HA 0.331 4.455 4.120 0.007 0.000 0.291 79 V C -0.034 176.085 176.094 0.042 0.000 1.020 79 V CA -0.481 61.859 62.300 0.066 0.000 0.848 79 V CB 1.742 33.626 31.823 0.103 0.000 0.990 79 V HN 0.772 nan 8.190 nan 0.000 0.430 80 S N 3.621 119.346 115.700 0.042 0.000 2.438 80 S HA 0.850 5.324 4.470 0.007 0.000 0.316 80 S C 0.190 174.811 174.600 0.036 0.000 1.084 80 S CA 0.318 58.536 58.200 0.030 0.000 1.107 80 S CB 0.816 64.031 63.200 0.025 0.000 0.981 80 S HN 1.114 nan 8.310 nan 0.000 0.466 81 G N 3.790 112.607 108.800 0.027 0.000 2.976 81 G HA2 0.644 4.609 3.960 0.007 0.000 0.276 81 G HA3 0.644 4.609 3.960 0.007 0.000 0.276 81 G C -1.608 173.306 174.900 0.023 0.000 1.207 81 G CA -0.849 44.268 45.100 0.029 0.000 0.803 81 G HN 0.662 nan 8.290 nan 0.000 0.572 82 R N -0.606 119.908 120.500 0.023 0.000 2.651 82 R HA 0.434 4.779 4.340 0.007 0.000 0.278 82 R C -1.170 175.139 176.300 0.015 0.000 1.010 82 R CA -0.783 55.328 56.100 0.019 0.000 0.896 82 R CB 2.492 32.807 30.300 0.025 0.000 1.211 82 R HN 0.263 nan 8.270 nan 0.000 0.456 83 L N 3.809 125.038 121.223 0.010 0.000 2.295 83 L HA 0.319 4.663 4.340 0.007 0.000 0.288 83 L C 0.042 176.918 176.870 0.011 0.000 1.079 83 L CA 0.015 54.858 54.840 0.007 0.000 0.830 83 L CB 0.338 42.400 42.059 0.004 0.000 1.200 83 L HN 0.404 nan 8.230 nan 0.000 0.438 84 K N 3.232 123.640 120.400 0.014 0.000 2.211 84 K HA 0.622 4.947 4.320 0.007 0.000 0.237 84 K C -0.800 175.809 176.600 0.013 0.000 1.002 84 K CA -0.811 55.487 56.287 0.019 0.000 0.885 84 K CB 2.088 34.609 32.500 0.035 0.000 1.136 84 K HN 0.397 nan 8.250 nan 0.000 0.448 85 Q N 0.957 120.766 119.800 0.015 0.000 2.418 85 Q HA 0.501 4.845 4.340 0.007 0.000 0.282 85 Q C -1.628 174.379 176.000 0.013 0.000 1.044 85 Q CA -0.683 55.127 55.803 0.011 0.000 0.813 85 Q CB 2.634 31.377 28.738 0.008 0.000 1.428 85 Q HN 0.667 nan 8.270 nan 0.000 0.402 98 V N 0.230 120.144 119.914 -0.001 0.000 3.234 98 V HA 0.835 4.960 4.120 0.007 0.000 0.317 98 V C -0.151 175.943 176.094 -0.001 0.000 1.081 98 V CA -1.382 60.917 62.300 -0.002 0.000 1.037 98 V CB 1.454 33.273 31.823 -0.007 0.000 1.148 98 V HN 0.397 nan 8.190 nan 0.000 0.453 99 I N 0.981 121.550 120.570 -0.003 0.000 2.498 99 I HA 0.607 4.781 4.170 0.007 0.000 0.290 99 I C -0.529 175.580 176.117 -0.014 0.000 1.032 99 I CA -0.316 60.982 61.300 -0.004 0.000 1.073 99 I CB 1.928 39.929 38.000 0.001 0.000 1.251 99 I HN 0.816 nan 8.210 nan 0.000 0.426 100 E N 5.010 125.198 120.200 -0.019 0.000 2.340 100 E HA 0.474 4.828 4.350 0.007 0.000 0.273 100 E C -1.421 175.155 176.600 -0.040 0.000 0.891 100 E CA -0.897 55.476 56.400 -0.044 0.000 0.757 100 E CB 3.305 32.971 29.700 -0.056 0.000 1.231 100 E HN 0.184 nan 8.360 nan 0.000 0.439 101 V N 1.712 121.585 119.914 -0.069 0.000 2.432 101 V HA 0.109 4.233 4.120 0.007 0.000 0.275 101 V C 0.245 176.309 176.094 -0.050 0.000 1.043 101 V CA -0.294 61.976 62.300 -0.050 0.000 0.925 101 V CB 1.064 32.854 31.823 -0.055 0.000 0.985 101 V HN 0.701 nan 8.190 nan 0.000 0.466 102 E N 4.033 124.240 120.200 0.012 0.000 1.932 102 E HA 0.242 4.596 4.350 0.007 0.000 0.259 102 E C -0.459 176.183 176.600 0.069 0.000 1.099 102 E CA -0.470 55.971 56.400 0.068 0.000 0.970 102 E CB 0.738 30.520 29.700 0.136 0.000 1.143 102 E HN 0.630 nan 8.360 nan 0.000 0.441 103 V N 4.305 124.241 119.914 0.036 0.000 2.717 103 V HA -0.197 3.927 4.120 0.007 0.000 0.302 103 V C 0.525 176.674 176.094 0.092 0.000 1.097 103 V CA 0.980 63.320 62.300 0.067 0.000 1.262 103 V CB 0.235 32.120 31.823 0.104 0.000 0.846 103 V HN 0.662 nan 8.190 nan 0.000 0.485 104 D N 1.850 122.294 120.400 0.073 0.000 2.394 104 D HA 0.134 4.778 4.640 0.007 0.000 0.226 104 D C 0.529 176.865 176.300 0.061 0.000 0.990 104 D CA 0.545 54.585 54.000 0.067 0.000 0.902 104 D CB 0.398 41.226 40.800 0.047 0.000 1.038 104 D HN 0.592 nan 8.370 nan 0.000 0.499 105 E N 0.099 120.333 120.200 0.057 0.000 2.314 105 E HA 0.526 4.881 4.350 0.007 0.000 0.272 105 E C -1.234 175.400 176.600 0.057 0.000 0.884 105 E CA -0.820 55.608 56.400 0.048 0.000 0.753 105 E CB 3.057 32.776 29.700 0.031 0.000 1.213 105 E HN -0.049 nan 8.360 nan 0.000 0.432 106 I N 0.136 120.733 120.570 0.046 0.000 2.802 106 I HA 0.743 4.917 4.170 0.007 0.000 0.298 106 I C -1.048 175.070 176.117 0.001 0.000 1.176 106 I CA -0.210 61.114 61.300 0.039 0.000 1.025 106 I CB 2.259 40.293 38.000 0.056 0.000 1.243 106 I HN 0.504 nan 8.210 nan 0.000 0.424 107 G N 5.294 114.086 108.800 -0.014 0.000 2.703 107 G HA2 0.624 4.588 3.960 0.007 0.000 0.294 107 G HA3 0.624 4.588 3.960 0.007 0.000 0.294 107 G C -3.366 171.512 174.900 -0.036 0.000 1.451 107 G CA -1.133 43.951 45.100 -0.026 0.000 0.869 107 G HN 0.366 nan 8.290 nan 0.000 0.516 108 P HA 0.311 nan 4.420 nan 0.000 0.287 108 P C 0.131 177.411 177.300 -0.034 0.000 1.307 108 P CA -0.235 62.841 63.100 -0.040 0.000 0.777 108 P CB 1.513 33.190 31.700 -0.038 0.000 0.883 109 S N 3.504 119.183 115.700 -0.035 0.000 2.525 109 S HA 0.091 4.565 4.470 0.007 0.000 0.285 109 S C 0.938 175.505 174.600 -0.055 0.000 1.283 109 S CA -0.303 57.867 58.200 -0.050 0.000 1.072 109 S CB -0.352 62.811 63.200 -0.061 0.000 0.867 109 S HN 0.322 nan 8.310 nan 0.000 0.492 110 L N 5.590 126.775 121.223 -0.064 0.000 2.688 110 L HA 0.233 4.578 4.340 0.007 0.000 0.234 110 L C 2.307 179.114 176.870 -0.105 0.000 1.192 110 L CA -0.079 54.726 54.840 -0.058 0.000 0.984 110 L CB -0.432 41.602 42.059 -0.042 0.000 1.232 110 L HN 0.721 nan 8.230 nan 0.000 0.465 111 R N 0.733 121.115 120.500 -0.197 0.000 2.096 111 R HA -0.151 4.193 4.340 0.007 0.000 0.235 111 R C 0.530 176.553 176.300 -0.461 0.000 1.127 111 R CA 1.666 57.519 56.100 -0.411 0.000 0.968 111 R CB 0.109 30.015 30.300 -0.658 0.000 0.861 111 R HN 0.390 nan 8.270 nan 0.000 0.440 112 Y N -1.130 119.162 120.300 -0.012 0.000 2.696 112 Y HA 0.527 5.081 4.550 0.006 0.000 0.255 112 Y C -0.205 175.688 175.900 -0.013 0.000 1.103 112 Y CA -0.530 57.563 58.100 -0.012 0.000 1.126 112 Y CB 1.410 39.863 38.460 -0.012 0.000 1.197 112 Y HN 0.177 nan 8.280 nan 0.000 0.574 113 A N -0.015 122.857 122.820 0.088 0.000 2.540 113 A HA 0.754 5.078 4.320 0.007 0.000 0.291 113 A C -0.534 177.062 177.584 0.020 0.000 1.083 113 A CA -0.482 51.587 52.037 0.052 0.000 0.650 113 A CB 0.825 19.852 19.000 0.045 0.000 1.292 113 A HN 0.050 nan 8.150 nan 0.000 0.435 114 T N -1.834 112.728 114.554 0.013 0.000 2.883 114 T HA 1.013 5.368 4.350 0.007 0.000 0.284 114 T C -0.242 174.456 174.700 -0.002 0.000 1.041 114 T CA -0.323 61.779 62.100 0.003 0.000 1.007 114 T CB 1.679 70.550 68.868 0.005 0.000 1.220 114 T HN 2.533 nan 8.240 nan 0.000 0.552 115 A N -0.471 122.346 122.820 -0.005 0.000 2.573 115 A HA 0.731 5.055 4.320 0.007 0.000 0.299 115 A C -0.481 177.099 177.584 -0.008 0.000 1.060 115 A CA -0.612 51.420 52.037 -0.008 0.000 0.736 115 A CB 0.180 19.172 19.000 -0.013 0.000 1.280 115 A HN 1.382 nan 8.150 nan 0.000 0.401 116 K N 0.614 121.009 120.400 -0.007 0.000 2.118 116 K HA 0.839 5.163 4.320 0.007 0.000 0.264 116 K C 0.094 176.690 176.600 -0.007 0.000 1.000 116 K CA 0.279 56.563 56.287 -0.006 0.000 0.929 116 K CB 0.834 33.331 32.500 -0.004 0.000 1.021 116 K HN 1.708 nan 8.250 nan 0.000 0.463 117 V N 0.249 120.160 119.914 -0.005 0.000 5.269 117 V HA 0.481 4.605 4.120 0.007 0.000 0.294 117 V C 0.113 176.206 176.094 -0.003 0.000 1.520 117 V CA -0.034 62.262 62.300 -0.006 0.000 0.796 117 V CB 0.750 32.570 31.823 -0.006 0.000 1.354 117 V HN 1.480 nan 8.190 nan 0.000 0.438 118 N N -0.253 118.446 118.700 -0.002 0.000 5.555 118 N HA 0.099 4.844 4.740 0.007 0.000 0.372 118 N C -1.049 174.462 175.510 0.002 0.000 1.035 118 N CA 1.215 54.265 53.050 0.000 0.000 2.556 118 N CB -0.842 37.645 38.487 0.001 0.000 0.575 118 N HN 1.503 nan 8.380 nan 0.000 0.729 119 K N -1.011 119.391 120.400 0.004 0.000 2.635 119 K HA 0.878 5.202 4.320 0.007 0.000 0.266 119 K C 0.077 176.681 176.600 0.007 0.000 1.033 119 K CA -0.004 56.286 56.287 0.006 0.000 0.919 119 K CB 0.750 33.254 32.500 0.007 0.000 1.289 119 K HN 1.716 nan 8.250 nan 0.000 0.463 120 A N -0.185 122.640 122.820 0.007 0.000 2.233 120 A HA 0.725 5.050 4.320 0.007 0.000 0.163 120 A C 0.910 178.498 177.584 0.007 0.000 1.845 120 A CA 1.340 53.381 52.037 0.007 0.000 1.390 120 A CB -0.082 18.922 19.000 0.006 0.000 1.601 120 A HN 2.113 nan 8.150 nan 0.000 0.398 121 S N -0.455 115.249 115.700 0.006 0.000 2.619 121 S HA 0.926 5.400 4.470 0.007 0.000 0.280 121 S C -0.202 174.402 174.600 0.006 0.000 1.150 121 S CA 0.742 58.946 58.200 0.006 0.000 0.978 121 S CB 1.140 64.343 63.200 0.005 0.000 1.041 121 S HN 2.112 nan 8.310 nan 0.000 0.485 122 R N -0.124 120.380 120.500 0.007 0.000 8.268 122 R HA 0.724 5.068 4.340 0.007 0.000 0.243 122 R C -0.166 176.139 176.300 0.008 0.000 0.833 122 R CA 0.196 56.300 56.100 0.006 0.000 2.008 122 R CB -2.029 nan 30.300 nan 0.000 1.137 122 R HN 2.968 nan 8.270 nan 0.000 0.986 123 S N -0.901 114.803 115.700 0.007 0.000 2.681 123 S HA 0.709 5.183 4.470 0.007 0.000 0.510 123 S C 0.541 175.145 174.600 0.007 0.000 0.717 123 S CA 0.728 58.933 58.200 0.008 0.000 1.570 123 S CB -1.185 62.021 63.200 0.010 0.000 1.136 123 S HN 3.209 nan 8.310 nan 0.000 0.353 124 G N 0.000 108.804 108.800 0.006 0.000 5.446 124 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 124 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 124 G CA 0.000 45.103 45.100 0.005 0.000 0.502 124 G HN 0.000 nan 8.290 nan 0.000 0.925