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 1ue6_1_B DATA FIRST_RESID 3 DATA SEQUENCE GDTTITIVGN LTADPELRFT PSGAAVANFT VASTPRIXXX XXXXXXXXEA DATA SEQUENCE LFLRCNIWRE AAENVAESLT RGARVIVSGR LKQRSFETXX XXXXTVIEVE DATA SEQUENCE VDEIGPSLRY ATAKVNKASR SGG 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 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.896 174.900 -0.007 0.000 0.946 3 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 4 D N -1.732 118.664 120.400 -0.005 0.000 2.783 4 D HA 0.532 5.172 4.640 0.000 0.000 0.253 4 D C -1.185 175.112 176.300 -0.004 0.000 1.206 4 D CA 0.485 54.481 54.000 -0.006 0.000 0.740 4 D CB 1.864 42.661 40.800 -0.006 0.000 1.313 4 D HN 0.861 nan 8.370 nan 0.000 0.427 5 T N -0.971 113.581 114.554 -0.003 0.000 3.395 5 T HA 0.655 5.005 4.350 0.000 0.000 0.330 5 T C -0.861 173.840 174.700 0.002 0.000 1.076 5 T CA -0.718 61.382 62.100 -0.000 0.000 1.070 5 T CB 1.142 70.010 68.868 0.000 0.000 1.119 5 T HN 0.377 nan 8.240 nan 0.000 0.462 6 T N 1.677 116.233 114.554 0.003 0.000 2.912 6 T HA 0.852 5.202 4.350 0.000 0.000 0.288 6 T C -0.407 174.298 174.700 0.008 0.000 1.030 6 T CA -0.957 61.147 62.100 0.007 0.000 1.020 6 T CB 1.908 70.779 68.868 0.006 0.000 1.056 6 T HN 1.056 nan 8.240 nan 0.000 0.480 7 I N 0.420 120.998 120.570 0.013 0.000 2.827 7 I HA 0.579 4.749 4.170 0.000 0.000 0.298 7 I C -1.574 174.554 176.117 0.019 0.000 1.235 7 I CA -0.591 60.718 61.300 0.014 0.000 1.021 7 I CB 2.437 40.445 38.000 0.013 0.000 1.259 7 I HN 0.809 nan 8.210 nan 0.000 0.427 8 T N 7.359 121.923 114.554 0.017 0.000 2.841 8 T HA 0.633 4.983 4.350 0.000 0.000 0.285 8 T C -0.623 174.089 174.700 0.020 0.000 0.991 8 T CA -0.297 61.816 62.100 0.020 0.000 0.966 8 T CB 1.215 70.091 68.868 0.014 0.000 0.962 8 T HN 0.335 nan 8.240 nan 0.000 0.438 9 I N 2.052 122.640 120.570 0.029 0.000 2.608 9 I HA 0.679 4.849 4.170 0.000 0.000 0.295 9 I C -0.824 175.312 176.117 0.031 0.000 1.049 9 I CA -1.334 59.983 61.300 0.028 0.000 1.063 9 I CB 2.351 40.373 38.000 0.037 0.000 1.248 9 I HN 0.240 nan 8.210 nan 0.000 0.424 10 V N 3.942 123.868 119.914 0.020 0.000 2.443 10 V HA 0.894 5.014 4.120 0.000 0.000 0.293 10 V C 0.208 176.313 176.094 0.017 0.000 1.021 10 V CA -0.077 62.235 62.300 0.019 0.000 0.848 10 V CB 1.259 33.087 31.823 0.008 0.000 0.998 10 V HN 1.067 nan 8.190 nan 0.000 0.424 11 G N 4.321 113.137 108.800 0.027 0.000 2.664 11 G HA2 0.417 4.377 3.960 0.000 0.000 0.303 11 G HA3 0.417 4.377 3.960 0.000 0.000 0.303 11 G C -1.638 173.280 174.900 0.030 0.000 1.243 11 G CA -0.577 44.534 45.100 0.018 0.000 0.826 11 G HN 0.459 nan 8.290 nan 0.000 0.498 12 N N 0.091 118.807 118.700 0.027 0.000 2.238 12 N HA 0.446 5.186 4.740 0.000 0.000 0.302 12 N C -0.561 174.986 175.510 0.061 0.000 1.072 12 N CA -0.523 52.548 53.050 0.035 0.000 0.792 12 N CB 2.564 41.066 38.487 0.026 0.000 1.425 12 N HN 0.320 nan 8.380 nan 0.000 0.478 13 L N 1.152 122.407 121.223 0.054 0.000 2.456 13 L HA 0.078 4.418 4.340 0.000 0.000 0.272 13 L C 2.092 179.023 176.870 0.101 0.000 1.189 13 L CA 0.066 54.960 54.840 0.089 0.000 0.846 13 L CB 0.520 42.591 42.059 0.021 0.000 1.111 13 L HN 0.758 nan 8.230 nan 0.000 0.475 14 T N -0.627 114.014 114.554 0.145 0.000 2.852 14 T HA 0.207 4.557 4.350 0.000 0.000 0.256 14 T C 0.639 175.395 174.700 0.093 0.000 1.038 14 T CA 0.498 62.683 62.100 0.143 0.000 1.141 14 T CB 0.274 69.254 68.868 0.187 0.000 0.869 14 T HN 0.645 nan 8.240 nan 0.000 0.439 15 A N 0.741 123.616 122.820 0.091 0.000 2.475 15 A HA 0.700 5.020 4.320 0.000 0.000 0.281 15 A C -1.535 176.082 177.584 0.055 0.000 1.263 15 A CA -0.901 51.172 52.037 0.061 0.000 0.776 15 A CB 0.825 19.857 19.000 0.053 0.000 1.347 15 A HN 0.293 nan 8.150 nan 0.000 0.443 16 D N 1.476 121.896 120.400 0.035 0.000 2.264 16 D HA 0.470 5.110 4.640 0.000 0.000 0.249 16 D C -2.357 173.963 176.300 0.032 0.000 1.070 16 D CA -0.799 53.211 54.000 0.015 0.000 0.912 16 D CB 0.589 41.391 40.800 0.003 0.000 1.193 16 D HN 0.258 nan 8.370 nan 0.000 0.427 17 P HA -0.010 nan 4.420 nan 0.000 0.258 17 P C -0.430 176.886 177.300 0.027 0.000 1.187 17 P CA 0.022 63.150 63.100 0.045 0.000 0.767 17 P CB 0.504 32.179 31.700 -0.041 0.000 0.770 18 E N 3.686 123.908 120.200 0.036 0.000 2.229 18 E HA 0.301 4.651 4.350 0.000 0.000 0.283 18 E C -1.014 175.565 176.600 -0.035 0.000 1.030 18 E CA -0.434 55.967 56.400 0.001 0.000 0.836 18 E CB 0.269 29.968 29.700 -0.002 0.000 1.068 18 E HN 0.393 nan 8.360 nan 0.000 0.401 19 L N 3.617 124.813 121.223 -0.045 0.000 2.331 19 L HA 0.910 5.250 4.340 0.000 0.000 0.275 19 L C -0.369 176.443 176.870 -0.096 0.000 1.022 19 L CA -0.515 54.259 54.840 -0.109 0.000 0.812 19 L CB 1.141 43.141 42.059 -0.098 0.000 1.257 19 L HN 0.694 nan 8.230 nan 0.000 0.435 20 R N 3.184 123.562 120.500 -0.203 0.000 2.643 20 R HA 0.613 4.953 4.340 0.000 0.000 0.269 20 R C -2.022 174.129 176.300 -0.248 0.000 1.037 20 R CA -0.547 55.496 56.100 -0.096 0.000 0.894 20 R CB 1.056 31.319 30.300 -0.061 0.000 1.238 20 R HN 0.453 nan 8.270 nan 0.000 0.459 21 F N 0.754 120.690 119.950 -0.024 0.000 2.432 21 F HA 0.712 5.239 4.527 -0.000 0.000 0.329 21 F C 1.517 177.320 175.800 0.005 0.000 1.076 21 F CA -0.118 57.876 58.000 -0.009 0.000 1.018 21 F CB 2.723 41.724 39.000 0.002 0.000 1.201 21 F HN 0.772 nan 8.300 nan 0.000 0.489 22 T N -1.021 113.642 114.554 0.182 0.000 2.927 22 T HA 0.313 4.663 4.350 0.000 0.000 0.281 22 T C -1.735 173.047 174.700 0.136 0.000 0.998 22 T CA -1.850 60.331 62.100 0.135 0.000 1.019 22 T CB 1.578 70.528 68.868 0.137 0.000 1.061 22 T HN 0.397 nan 8.240 nan 0.000 0.518 23 P HA -0.149 nan 4.420 nan 0.000 0.219 23 P C 1.560 178.907 177.300 0.077 0.000 1.146 23 P CA 1.291 64.437 63.100 0.077 0.000 0.808 23 P CB -0.116 31.620 31.700 0.060 0.000 0.779 24 S N -1.695 114.058 115.700 0.089 0.000 2.461 24 S HA 0.200 4.670 4.470 0.000 0.000 0.228 24 S C 1.822 176.481 174.600 0.099 0.000 1.005 24 S CA 0.964 59.214 58.200 0.083 0.000 0.942 24 S CB -0.915 62.336 63.200 0.083 0.000 0.776 24 S HN 0.352 nan 8.310 nan 0.000 0.514 25 G N 0.803 109.687 108.800 0.139 0.000 2.253 25 G HA2 -0.019 3.941 3.960 0.000 0.000 0.209 25 G HA3 -0.019 3.941 3.960 0.000 0.000 0.209 25 G C 0.235 175.293 174.900 0.263 0.000 0.997 25 G CA -0.222 44.987 45.100 0.181 0.000 0.640 25 G HN 1.215 nan 8.290 nan 0.000 0.496 26 A N 0.797 123.735 122.820 0.198 0.000 2.524 26 A HA 0.724 5.044 4.320 0.000 0.000 0.250 26 A C 0.990 178.628 177.584 0.089 0.000 1.078 26 A CA 1.207 53.352 52.037 0.181 0.000 0.761 26 A CB 0.237 nan 19.000 nan 0.000 1.012 26 A HN 2.087 nan 8.150 nan 0.000 0.500 27 A N 2.297 125.087 122.820 -0.049 0.000 2.388 27 A HA 0.544 4.864 4.320 0.000 0.000 0.257 27 A C -0.158 177.186 177.584 -0.400 0.000 1.095 27 A CA -0.196 51.557 52.037 -0.474 0.000 0.791 27 A CB 0.290 18.966 19.000 -0.540 0.000 1.029 27 A HN 1.329 nan 8.150 nan 0.000 0.489 28 V N 2.340 121.928 119.914 -0.545 0.000 2.439 28 V HA 0.508 4.628 4.120 0.000 0.000 0.277 28 V C 0.578 176.378 176.094 -0.490 0.000 1.008 28 V CA -0.215 61.689 62.300 -0.659 0.000 0.846 28 V CB 0.529 31.933 31.823 -0.699 0.000 1.031 28 V HN 1.243 nan 8.190 nan 0.000 0.441 29 A N 3.949 126.541 122.820 -0.380 0.000 2.296 29 A HA 0.811 5.131 4.320 0.000 0.000 0.264 29 A C -0.006 177.473 177.584 -0.174 0.000 1.097 29 A CA -0.084 51.836 52.037 -0.196 0.000 0.811 29 A CB 0.655 19.614 19.000 -0.067 0.000 1.072 29 A HN 0.919 nan 8.150 nan 0.000 0.495 30 N N -1.744 116.948 118.700 -0.014 0.000 2.446 30 N HA 0.634 5.374 4.740 0.000 0.000 0.272 30 N C -1.152 174.450 175.510 0.153 0.000 1.127 30 N CA -0.420 52.600 53.050 -0.050 0.000 0.896 30 N CB 1.248 39.658 38.487 -0.128 0.000 1.658 30 N HN 0.983 nan 8.380 nan 0.000 0.483 31 F N -1.465 118.449 119.950 -0.059 0.000 2.878 31 F HA 0.602 5.129 4.527 0.000 0.000 0.322 31 F C -1.504 174.296 175.800 -0.001 0.000 1.154 31 F CA -0.868 57.117 58.000 -0.026 0.000 0.896 31 F CB 1.025 40.011 39.000 -0.023 0.000 1.313 31 F HN 0.355 nan 8.300 nan 0.000 0.451 32 T N 0.251 114.908 114.554 0.172 0.000 2.879 32 T HA 0.698 5.048 4.350 0.000 0.000 0.290 32 T C -1.471 173.377 174.700 0.246 0.000 0.993 32 T CA -0.666 61.488 62.100 0.090 0.000 0.975 32 T CB 1.224 70.142 68.868 0.082 0.000 0.981 32 T HN 0.834 nan 8.240 nan 0.000 0.439 33 V N 3.455 123.495 119.914 0.209 0.000 2.461 33 V HA 0.687 4.807 4.120 0.000 0.000 0.275 33 V C 0.780 176.924 176.094 0.084 0.000 1.047 33 V CA -0.650 61.763 62.300 0.189 0.000 0.955 33 V CB 0.700 32.636 31.823 0.187 0.000 0.988 33 V HN 1.199 nan 8.190 nan 0.000 0.471 34 A N 4.480 127.315 122.820 0.024 0.000 2.271 34 A HA 0.762 5.082 4.320 0.000 0.000 0.317 34 A C 0.187 177.653 177.584 -0.197 0.000 1.245 34 A CA -0.393 51.513 52.037 -0.218 0.000 0.857 34 A CB 0.824 19.673 19.000 -0.250 0.000 1.175 34 A HN 1.012 nan 8.150 nan 0.000 0.512 35 S N 1.320 116.876 115.700 -0.240 0.000 2.561 35 S HA 0.696 5.166 4.470 0.000 0.000 0.303 35 S C -0.377 174.122 174.600 -0.168 0.000 1.110 35 S CA -0.219 57.895 58.200 -0.143 0.000 1.034 35 S CB 1.266 64.422 63.200 -0.074 0.000 1.010 35 S HN 1.269 nan 8.310 nan 0.000 0.482 36 T N 1.149 115.632 114.554 -0.119 0.000 2.788 36 T HA 0.623 4.973 4.350 0.000 0.000 0.296 36 T C -2.005 172.665 174.700 -0.051 0.000 1.009 36 T CA -1.498 60.544 62.100 -0.097 0.000 0.949 36 T CB 0.551 69.370 68.868 -0.082 0.000 0.946 36 T HN 0.595 nan 8.240 nan 0.000 0.453 37 P HA 0.360 nan 4.420 nan 0.000 0.273 37 P C -0.301 176.991 177.300 -0.013 0.000 1.250 37 P CA -0.542 62.546 63.100 -0.021 0.000 0.793 37 P CB 0.438 32.127 31.700 -0.019 0.000 1.011 38 R N 0.130 120.627 120.500 -0.005 0.000 2.280 38 R HA 0.633 4.973 4.340 0.000 0.000 0.326 38 R C 0.945 177.244 176.300 -0.001 0.000 1.080 38 R CA 0.254 56.354 56.100 -0.000 0.000 1.002 38 R CB -1.266 29.038 30.300 0.006 0.000 1.136 38 R HN 0.979 nan 8.270 nan 0.000 0.509 52 A N 0.966 123.743 122.820 -0.072 0.000 1.740 52 A HA 0.041 4.361 4.320 0.000 0.000 0.325 52 A C -1.201 176.280 177.584 -0.171 0.000 1.042 52 A CA 0.475 52.422 52.037 -0.150 0.000 0.567 52 A CB -1.173 17.821 19.000 -0.009 0.000 1.864 52 A HN 0.627 nan 8.150 nan 0.000 0.275 53 L N 4.392 125.416 121.223 -0.333 0.000 2.404 53 L HA 0.843 5.183 4.340 0.000 0.000 0.272 53 L C -1.370 175.290 176.870 -0.349 0.000 0.980 53 L CA -0.485 54.237 54.840 -0.197 0.000 0.836 53 L CB 1.208 43.212 42.059 -0.092 0.000 1.238 53 L HN 0.586 nan 8.230 nan 0.000 0.408 54 F N 5.740 125.696 119.950 0.009 0.000 2.385 54 F HA 0.526 5.053 4.527 0.000 0.000 0.360 54 F C 0.084 175.883 175.800 -0.001 0.000 1.122 54 F CA -0.537 57.469 58.000 0.009 0.000 1.090 54 F CB 1.456 40.460 39.000 0.006 0.000 1.150 54 F HN 0.266 nan 8.300 nan 0.000 0.472 55 L N 4.263 125.558 121.223 0.119 0.000 2.325 55 L HA 0.518 4.858 4.340 0.000 0.000 0.281 55 L C -0.003 176.873 176.870 0.010 0.000 1.004 55 L CA -0.787 54.086 54.840 0.055 0.000 0.823 55 L CB 1.929 44.000 42.059 0.020 0.000 1.236 55 L HN 0.560 nan 8.230 nan 0.000 0.415 56 R N 2.450 122.932 120.500 -0.030 0.000 2.265 56 R HA 0.527 4.867 4.340 0.000 0.000 0.314 56 R C -1.056 175.109 176.300 -0.225 0.000 1.053 56 R CA -0.318 55.710 56.100 -0.120 0.000 0.931 56 R CB 0.777 31.031 30.300 -0.077 0.000 1.024 56 R HN 0.687 nan 8.270 nan 0.000 0.457 57 C N 2.868 121.871 119.300 -0.495 0.000 2.505 57 C HA 0.629 5.089 4.460 0.000 0.000 0.358 57 C C -0.645 174.018 174.990 -0.545 0.000 1.226 57 C CA -0.931 57.749 59.018 -0.563 0.000 1.900 57 C CB 1.615 28.830 27.740 -0.874 0.000 2.306 57 C HN 0.826 nan 8.230 nan 0.000 0.512 58 N N 0.658 119.185 118.700 -0.288 0.000 2.242 58 N HA 0.767 5.507 4.740 0.000 0.000 0.292 58 N C -1.500 173.969 175.510 -0.068 0.000 1.125 58 N CA -0.315 52.589 53.050 -0.243 0.000 0.783 58 N CB 1.821 40.231 38.487 -0.128 0.000 1.558 58 N HN 0.631 nan 8.380 nan 0.000 0.472 59 I N -1.482 118.955 120.570 -0.223 0.000 2.894 59 I HA 0.559 4.729 4.170 0.000 0.000 0.302 59 I C -0.741 175.286 176.117 -0.151 0.000 1.188 59 I CA -0.831 60.501 61.300 0.053 0.000 1.014 59 I CB 2.709 40.775 38.000 0.110 0.000 1.242 59 I HN 0.228 nan 8.210 nan 0.000 0.430 60 W N 2.010 123.308 121.300 -0.004 0.000 3.207 60 W HA 0.566 5.226 4.660 0.000 0.000 0.326 60 W C -0.013 176.493 176.519 -0.020 0.000 1.190 60 W CA -0.321 57.010 57.345 -0.023 0.000 1.011 60 W CB 1.390 30.839 29.460 -0.017 0.000 1.511 60 W HN 0.512 nan 8.180 nan 0.000 0.606 61 R N 0.377 121.022 120.500 0.241 0.000 3.673 61 R HA -0.267 4.073 4.340 0.000 0.000 0.551 61 R C 1.313 177.651 176.300 0.064 0.000 0.241 61 R CA 1.482 57.663 56.100 0.135 0.000 1.708 61 R CB -1.390 28.989 30.300 0.132 0.000 0.969 61 R HN 0.706 nan 8.270 nan 0.000 0.581 62 E N 0.772 121.010 120.200 0.063 0.000 2.171 62 E HA -0.184 4.166 4.350 0.000 0.000 0.197 62 E C 1.641 178.257 176.600 0.027 0.000 0.997 62 E CA 1.974 58.401 56.400 0.044 0.000 0.810 62 E CB -0.360 29.371 29.700 0.051 0.000 0.738 62 E HN 0.621 nan 8.360 nan 0.000 0.467 63 A N 1.717 124.561 122.820 0.040 0.000 2.076 63 A HA 0.015 4.335 4.320 0.000 0.000 0.220 63 A C 2.456 180.047 177.584 0.012 0.000 1.160 63 A CA 1.876 53.933 52.037 0.034 0.000 0.653 63 A CB -0.538 18.498 19.000 0.059 0.000 0.801 63 A HN 0.422 nan 8.150 nan 0.000 0.455 64 A N 0.185 122.998 122.820 -0.012 0.000 1.872 64 A HA -0.129 4.191 4.320 0.000 0.000 0.214 64 A C 1.890 179.425 177.584 -0.081 0.000 1.187 64 A CA 1.438 53.432 52.037 -0.072 0.000 0.614 64 A CB -0.497 18.398 19.000 -0.175 0.000 0.826 64 A HN 0.621 nan 8.150 nan 0.000 0.442 65 E N 0.239 120.396 120.200 -0.072 0.000 2.110 65 E HA -0.166 4.184 4.350 0.000 0.000 0.193 65 E C 1.655 178.245 176.600 -0.017 0.000 0.988 65 E CA 1.027 57.404 56.400 -0.038 0.000 0.804 65 E CB -0.260 29.451 29.700 0.018 0.000 0.745 65 E HN 0.521 nan 8.360 nan 0.000 0.458 66 N N 0.784 119.477 118.700 -0.012 0.000 2.120 66 N HA -0.120 4.620 4.740 0.000 0.000 0.188 66 N C 2.012 177.500 175.510 -0.037 0.000 1.024 66 N CA 0.842 53.883 53.050 -0.014 0.000 0.852 66 N CB -0.273 38.211 38.487 -0.006 0.000 1.003 66 N HN 0.021 nan 8.380 nan 0.000 0.424 67 V N 1.847 121.729 119.914 -0.053 0.000 2.237 67 V HA -0.213 3.907 4.120 0.000 0.000 0.245 67 V C 2.490 178.523 176.094 -0.102 0.000 1.046 67 V CA 1.926 64.165 62.300 -0.101 0.000 1.007 67 V CB -0.995 30.758 31.823 -0.115 0.000 0.638 67 V HN 0.291 nan 8.190 nan 0.000 0.445 68 A N -0.372 122.405 122.820 -0.071 0.000 1.908 68 A HA -0.318 4.002 4.320 0.000 0.000 0.218 68 A C 2.269 179.830 177.584 -0.038 0.000 1.181 68 A CA 2.296 54.301 52.037 -0.053 0.000 0.627 68 A CB -0.577 18.398 19.000 -0.040 0.000 0.818 68 A HN 0.704 nan 8.150 nan 0.000 0.445 69 E N 0.060 120.244 120.200 -0.028 0.000 2.107 69 E HA -0.140 4.210 4.350 0.000 0.000 0.191 69 E C 1.910 178.495 176.600 -0.025 0.000 0.982 69 E CA 1.578 57.969 56.400 -0.015 0.000 0.809 69 E CB -0.082 29.617 29.700 -0.002 0.000 0.756 69 E HN 0.709 nan 8.360 nan 0.000 0.459 70 S N -0.468 115.208 115.700 -0.040 0.000 2.502 70 S HA 0.225 4.695 4.470 0.000 0.000 0.215 70 S C 0.826 175.390 174.600 -0.059 0.000 1.009 70 S CA -0.488 57.686 58.200 -0.043 0.000 0.908 70 S CB 0.125 63.301 63.200 -0.040 0.000 0.801 70 S HN 0.085 nan 8.310 nan 0.000 0.505 71 L N 2.244 123.414 121.223 -0.087 0.000 2.352 71 L HA 0.684 5.024 4.340 0.000 0.000 0.269 71 L C 0.106 176.927 176.870 -0.082 0.000 1.034 71 L CA -0.576 54.200 54.840 -0.107 0.000 0.806 71 L CB 1.881 43.825 42.059 -0.191 0.000 1.244 71 L HN 0.324 nan 8.230 nan 0.000 0.447 72 T N -2.115 112.398 114.554 -0.069 0.000 2.864 72 T HA 0.431 4.781 4.350 0.000 0.000 0.299 72 T C -0.566 174.116 174.700 -0.030 0.000 1.166 72 T CA -1.170 60.906 62.100 -0.040 0.000 1.007 72 T CB 1.650 70.504 68.868 -0.024 0.000 1.219 72 T HN 0.695 nan 8.240 nan 0.000 0.506 73 R N 0.494 120.989 120.500 -0.008 0.000 2.585 73 R HA 0.447 4.787 4.340 0.000 0.000 0.275 73 R C 1.171 177.477 176.300 0.010 0.000 1.018 73 R CA 0.622 56.729 56.100 0.011 0.000 1.072 73 R CB -0.703 29.611 30.300 0.023 0.000 0.953 73 R HN 1.695 nan 8.270 nan 0.000 0.419 74 G N 0.867 109.679 108.800 0.020 0.000 2.175 74 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 74 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 74 G C 0.161 175.066 174.900 0.010 0.000 0.982 74 G CA -0.068 45.042 45.100 0.017 0.000 0.641 74 G HN 1.042 nan 8.290 nan 0.000 0.527 75 A N 0.026 122.845 122.820 -0.002 0.000 2.331 75 A HA 0.764 5.084 4.320 0.000 0.000 0.283 75 A C 0.592 178.175 177.584 -0.001 0.000 1.142 75 A CA 0.014 52.045 52.037 -0.010 0.000 0.812 75 A CB 0.426 19.401 19.000 -0.041 0.000 1.074 75 A HN 0.583 nan 8.150 nan 0.000 0.497 76 R N 1.378 121.889 120.500 0.018 0.000 2.267 76 R HA 0.459 4.799 4.340 0.000 0.000 0.319 76 R C -0.463 175.839 176.300 0.004 0.000 1.067 76 R CA -0.025 56.094 56.100 0.031 0.000 0.936 76 R CB 0.380 30.726 30.300 0.076 0.000 1.006 76 R HN 0.714 nan 8.270 nan 0.000 0.452 77 V N 2.114 122.030 119.914 0.003 0.000 3.074 77 V HA 0.637 4.757 4.120 0.000 0.000 0.314 77 V C -0.326 175.776 176.094 0.013 0.000 1.117 77 V CA -1.101 61.193 62.300 -0.010 0.000 1.014 77 V CB 2.173 33.972 31.823 -0.040 0.000 1.057 77 V HN 0.610 nan 8.190 nan 0.000 0.438 78 I N 1.908 122.484 120.570 0.011 0.000 2.389 78 I HA 0.666 4.836 4.170 0.000 0.000 0.288 78 I C -0.961 175.181 176.117 0.042 0.000 0.999 78 I CA -0.843 60.469 61.300 0.020 0.000 1.129 78 I CB 1.914 39.917 38.000 0.005 0.000 1.288 78 I HN 0.398 nan 8.210 nan 0.000 0.444 79 V N 4.610 124.560 119.914 0.061 0.000 2.588 79 V HA 0.508 4.628 4.120 0.000 0.000 0.304 79 V C -0.146 175.986 176.094 0.063 0.000 1.042 79 V CA -0.482 61.870 62.300 0.087 0.000 0.877 79 V CB 2.142 34.051 31.823 0.143 0.000 0.996 79 V HN 0.867 nan 8.190 nan 0.000 0.425 80 S N 2.876 118.612 115.700 0.061 0.000 2.500 80 S HA 1.000 5.470 4.470 0.000 0.000 0.301 80 S C -0.214 174.416 174.600 0.051 0.000 1.092 80 S CA 0.066 58.293 58.200 0.045 0.000 1.030 80 S CB 2.057 65.277 63.200 0.033 0.000 1.031 80 S HN 1.522 nan 8.310 nan 0.000 0.483 81 G N 2.081 110.906 108.800 0.040 0.000 2.427 81 G HA2 0.545 4.505 3.960 0.000 0.000 0.306 81 G HA3 0.545 4.505 3.960 0.000 0.000 0.306 81 G C -1.799 173.117 174.900 0.026 0.000 1.280 81 G CA -1.034 44.090 45.100 0.040 0.000 0.837 81 G HN 0.784 nan 8.290 nan 0.000 0.482 82 R N -0.839 119.675 120.500 0.023 0.000 2.828 82 R HA 0.697 5.037 4.340 0.000 0.000 0.264 82 R C -0.122 176.186 176.300 0.013 0.000 1.022 82 R CA -0.804 55.303 56.100 0.012 0.000 1.021 82 R CB 1.843 32.145 30.300 0.003 0.000 1.163 82 R HN 0.346 nan 8.270 nan 0.000 0.494 83 L N 1.292 122.520 121.223 0.008 0.000 2.456 83 L HA 0.457 4.797 4.340 0.000 0.000 0.257 83 L C 0.109 176.982 176.870 0.006 0.000 1.162 83 L CA -0.166 54.679 54.840 0.007 0.000 0.808 83 L CB 0.681 42.743 42.059 0.005 0.000 1.136 83 L HN 0.480 nan 8.230 nan 0.000 0.466 84 K N 1.244 121.649 120.400 0.008 0.000 2.568 84 K HA 0.447 4.767 4.320 0.000 0.000 0.273 84 K C -1.646 174.960 176.600 0.010 0.000 0.951 84 K CA -0.832 55.461 56.287 0.009 0.000 0.854 84 K CB 2.809 35.321 32.500 0.020 0.000 1.424 84 K HN 0.537 nan 8.250 nan 0.000 0.427 85 Q N 1.195 121.000 119.800 0.008 0.000 2.456 85 Q HA 0.615 4.955 4.340 0.000 0.000 0.283 85 Q C -1.323 174.683 176.000 0.009 0.000 1.084 85 Q CA -1.182 54.626 55.803 0.008 0.000 0.801 85 Q CB 3.010 31.751 28.738 0.005 0.000 1.434 85 Q HN 0.313 nan 8.270 nan 0.000 0.419 86 R N 0.080 120.585 120.500 0.009 0.000 2.663 86 R HA 0.577 4.917 4.340 0.000 0.000 0.267 86 R C -1.462 174.842 176.300 0.007 0.000 1.038 86 R CA 0.014 56.120 56.100 0.010 0.000 0.886 86 R CB 1.676 31.985 30.300 0.015 0.000 1.249 86 R HN 0.853 nan 8.270 nan 0.000 0.463 87 S N 1.113 116.817 115.700 0.006 0.000 2.580 87 S HA 0.704 5.174 4.470 0.000 0.000 0.274 87 S C -0.117 174.485 174.600 0.003 0.000 1.329 87 S CA 0.355 58.557 58.200 0.004 0.000 1.036 87 S CB 0.081 63.284 63.200 0.004 0.000 0.919 87 S HN 0.760 nan 8.310 nan 0.000 0.515 88 F N -0.836 119.115 119.950 0.001 0.000 2.620 88 F HA 0.932 5.460 4.527 0.000 0.000 0.320 88 F C 0.004 175.804 175.800 -0.001 0.000 1.069 88 F CA -0.547 57.453 58.000 -0.001 0.000 0.953 88 F CB 0.387 39.385 39.000 -0.004 0.000 1.322 88 F HN 1.044 nan 8.300 nan 0.000 0.479 89 E N 0.863 121.061 120.200 -0.002 0.000 2.145 89 E HA 0.594 4.944 4.350 0.000 0.000 0.270 89 E C 0.055 176.653 176.600 -0.004 0.000 0.906 89 E CA -0.322 56.077 56.400 -0.002 0.000 0.761 89 E CB 1.031 30.730 29.700 -0.002 0.000 1.116 89 E HN 1.636 nan 8.360 nan 0.000 0.408 98 V N 3.847 123.763 119.914 0.004 0.000 2.823 98 V HA 0.677 4.797 4.120 0.000 0.000 0.312 98 V C 0.056 176.154 176.094 0.007 0.000 1.072 98 V CA -1.029 61.275 62.300 0.006 0.000 0.937 98 V CB 1.905 33.730 31.823 0.004 0.000 1.013 98 V HN 0.905 nan 8.190 nan 0.000 0.430 99 I N 2.704 123.280 120.570 0.009 0.000 2.638 99 I HA 0.408 4.578 4.170 0.000 0.000 0.286 99 I C 0.270 176.391 176.117 0.005 0.000 1.088 99 I CA 0.265 61.571 61.300 0.009 0.000 1.397 99 I CB 0.763 38.769 38.000 0.011 0.000 1.414 99 I HN 0.683 nan 8.210 nan 0.000 0.566 100 E N 2.941 123.143 120.200 0.003 0.000 2.433 100 E HA 0.554 4.904 4.350 0.000 0.000 0.278 100 E C -1.666 174.931 176.600 -0.005 0.000 0.976 100 E CA -0.769 55.626 56.400 -0.008 0.000 0.793 100 E CB 2.888 32.584 29.700 -0.007 0.000 1.311 100 E HN 0.204 nan 8.360 nan 0.000 0.460 101 V N 2.024 121.923 119.914 -0.024 0.000 2.417 101 V HA 0.253 4.373 4.120 0.000 0.000 0.291 101 V C -0.545 175.555 176.094 0.011 0.000 1.024 101 V CA -0.730 61.563 62.300 -0.011 0.000 0.861 101 V CB 1.629 33.438 31.823 -0.025 0.000 0.985 101 V HN 0.535 nan 8.190 nan 0.000 0.436 102 E N 3.446 123.677 120.200 0.051 0.000 2.044 102 E HA 0.265 4.615 4.350 0.000 0.000 0.282 102 E C -0.559 176.102 176.600 0.103 0.000 1.031 102 E CA -0.228 56.240 56.400 0.114 0.000 0.824 102 E CB 1.654 31.397 29.700 0.072 0.000 1.076 102 E HN 0.442 nan 8.360 nan 0.000 0.395 103 V N 4.443 124.438 119.914 0.136 0.000 2.521 103 V HA -0.054 4.066 4.120 0.000 0.000 0.286 103 V C 1.441 177.613 176.094 0.131 0.000 1.034 103 V CA 0.230 62.611 62.300 0.134 0.000 1.045 103 V CB 0.941 32.872 31.823 0.180 0.000 0.974 103 V HN 0.605 nan 8.190 nan 0.000 0.480 104 D N 2.998 123.454 120.400 0.093 0.000 2.202 104 D HA 0.106 4.746 4.640 0.000 0.000 0.214 104 D C 0.561 176.906 176.300 0.075 0.000 0.967 104 D CA 0.957 55.000 54.000 0.071 0.000 0.871 104 D CB 0.669 41.497 40.800 0.047 0.000 1.020 104 D HN 0.729 nan 8.370 nan 0.000 0.474 105 E N -0.377 119.866 120.200 0.073 0.000 2.335 105 E HA 0.366 4.716 4.350 0.000 0.000 0.280 105 E C -1.342 175.299 176.600 0.068 0.000 0.918 105 E CA -0.617 55.822 56.400 0.064 0.000 0.765 105 E CB 2.851 32.576 29.700 0.042 0.000 1.218 105 E HN -0.039 nan 8.360 nan 0.000 0.425 106 I N 0.839 121.445 120.570 0.060 0.000 2.608 106 I HA 0.797 4.967 4.170 0.000 0.000 0.295 106 I C -0.794 175.323 176.117 0.001 0.000 1.049 106 I CA -0.227 61.099 61.300 0.044 0.000 1.063 106 I CB 2.011 40.047 38.000 0.060 0.000 1.248 106 I HN 0.545 nan 8.210 nan 0.000 0.424 107 G N 5.409 114.201 108.800 -0.012 0.000 2.684 107 G HA2 0.736 4.696 3.960 0.000 0.000 0.290 107 G HA3 0.736 4.696 3.960 0.000 0.000 0.290 107 G C -3.373 171.506 174.900 -0.036 0.000 1.425 107 G CA -1.337 43.748 45.100 -0.025 0.000 0.822 107 G HN 0.410 nan 8.290 nan 0.000 0.482 108 P HA 0.390 nan 4.420 nan 0.000 0.298 108 P C -0.116 177.170 177.300 -0.025 0.000 1.314 108 P CA -0.460 62.619 63.100 -0.035 0.000 0.854 108 P CB 1.856 33.534 31.700 -0.037 0.000 1.019 109 S N 2.543 118.231 115.700 -0.021 0.000 2.562 109 S HA 0.148 4.618 4.470 0.000 0.000 0.281 109 S C 0.751 175.330 174.600 -0.035 0.000 1.333 109 S CA -0.225 57.956 58.200 -0.032 0.000 1.052 109 S CB -0.365 62.814 63.200 -0.034 0.000 0.884 109 S HN 0.340 nan 8.310 nan 0.000 0.506 110 L N 4.846 126.036 121.223 -0.055 0.000 2.818 110 L HA 0.316 4.656 4.340 0.000 0.000 0.243 110 L C 2.208 179.018 176.870 -0.101 0.000 1.185 110 L CA -0.139 54.669 54.840 -0.052 0.000 0.988 110 L CB -0.255 41.780 42.059 -0.041 0.000 1.292 110 L HN 0.724 nan 8.230 nan 0.000 0.519 111 R N 0.299 120.689 120.500 -0.184 0.000 2.092 111 R HA -0.112 4.228 4.340 0.000 0.000 0.231 111 R C 0.769 176.759 176.300 -0.517 0.000 1.119 111 R CA 1.679 57.532 56.100 -0.412 0.000 0.970 111 R CB 0.185 30.119 30.300 -0.610 0.000 0.864 111 R HN 0.373 nan 8.270 nan 0.000 0.440 112 Y N -1.848 118.447 120.300 -0.009 0.000 2.717 112 Y HA 0.480 5.030 4.550 -0.000 0.000 0.250 112 Y C -0.014 175.881 175.900 -0.009 0.000 1.149 112 Y CA -0.508 57.587 58.100 -0.008 0.000 1.211 112 Y CB 1.445 39.900 38.460 -0.008 0.000 1.289 112 Y HN 0.093 nan 8.280 nan 0.000 0.552 113 A N 0.196 123.069 122.820 0.089 0.000 2.567 113 A HA 0.846 5.166 4.320 0.000 0.000 0.289 113 A C -0.505 177.091 177.584 0.019 0.000 1.177 113 A CA -0.301 51.768 52.037 0.054 0.000 0.694 113 A CB 1.204 20.233 19.000 0.048 0.000 1.292 113 A HN 0.026 nan 8.150 nan 0.000 0.425 114 T N -2.540 112.022 114.554 0.013 0.000 2.901 114 T HA 0.915 5.265 4.350 0.000 0.000 0.293 114 T C -0.551 174.149 174.700 -0.000 0.000 1.084 114 T CA -0.093 62.008 62.100 0.003 0.000 1.008 114 T CB 1.690 70.561 68.868 0.005 0.000 1.170 114 T HN 2.402 nan 8.240 nan 0.000 0.509 115 A N 0.090 122.907 122.820 -0.004 0.000 2.547 115 A HA 0.871 5.191 4.320 0.000 0.000 0.297 115 A C -0.458 177.123 177.584 -0.006 0.000 1.056 115 A CA -0.721 51.313 52.037 -0.006 0.000 0.688 115 A CB 0.948 19.942 19.000 -0.010 0.000 1.282 115 A HN 1.476 nan 8.150 nan 0.000 0.400 116 K N 0.799 121.195 120.400 -0.006 0.000 2.234 116 K HA 0.665 4.985 4.320 0.000 0.000 0.277 116 K C -0.671 175.925 176.600 -0.006 0.000 1.038 116 K CA -0.381 55.904 56.287 -0.005 0.000 0.888 116 K CB 1.040 nan 32.500 nan 0.000 1.091 116 K HN 1.240 nan 8.250 nan 0.000 0.467 117 V N 1.269 121.180 119.914 -0.005 0.000 2.435 117 V HA 0.623 4.743 4.120 0.000 0.000 0.290 117 V C 0.509 176.602 176.094 -0.003 0.000 1.030 117 V CA -0.610 61.687 62.300 -0.005 0.000 0.881 117 V CB 1.301 33.120 31.823 -0.005 0.000 0.983 117 V HN 1.008 nan 8.190 nan 0.000 0.445 118 N N 2.787 121.486 118.700 -0.002 0.000 2.696 118 N HA 0.621 5.361 4.740 0.000 0.000 0.246 118 N C 0.012 175.523 175.510 0.002 0.000 1.057 118 N CA 0.025 53.075 53.050 0.001 0.000 0.867 118 N CB 1.167 39.655 38.487 0.001 0.000 1.141 118 N HN 0.945 nan 8.380 nan 0.000 0.517 119 K N 0.068 120.469 120.400 0.003 0.000 2.234 119 K HA 0.821 5.141 4.320 0.000 0.000 0.251 119 K C 0.586 177.190 176.600 0.007 0.000 1.011 119 K CA 0.269 56.559 56.287 0.005 0.000 0.889 119 K CB 0.363 32.866 32.500 0.005 0.000 1.011 119 K HN 1.817 nan 8.250 nan 0.000 0.505 120 A N 0.956 123.782 122.820 0.009 0.000 2.335 120 A HA 0.596 4.916 4.320 0.000 0.000 0.304 120 A C -0.393 177.198 177.584 0.012 0.000 1.118 120 A CA -0.439 51.605 52.037 0.012 0.000 0.757 120 A CB 1.048 20.057 19.000 0.015 0.000 1.188 120 A HN 0.653 nan 8.150 nan 0.000 0.460 121 S N 0.961 116.667 115.700 0.011 0.000 2.537 121 S HA 0.769 5.239 4.470 0.000 0.000 0.275 121 S C 0.676 175.284 174.600 0.012 0.000 1.272 121 S CA 0.303 58.510 58.200 0.010 0.000 1.050 121 S CB 1.065 64.270 63.200 0.008 0.000 0.961 121 S HN 1.839 nan 8.310 nan 0.000 0.496 122 R N 0.570 121.077 120.500 0.012 0.000 2.052 122 R HA 0.460 4.800 4.340 0.000 0.000 0.161 122 R C 0.869 177.177 176.300 0.014 0.000 1.000 122 R CA 0.857 56.965 56.100 0.013 0.000 0.688 122 R CB -2.111 28.198 30.300 0.015 0.000 1.366 122 R HN 0.958 nan 8.270 nan 0.000 0.312 123 S N 0.263 115.970 115.700 0.012 0.000 2.429 123 S HA -0.064 4.406 4.470 0.000 0.000 0.263 123 S C 1.944 176.552 174.600 0.013 0.000 1.084 123 S CA 2.495 60.702 58.200 0.011 0.000 1.284 123 S CB -0.582 62.623 63.200 0.009 0.000 1.192 123 S HN 2.260 nan 8.310 nan 0.000 0.436 124 G N 0.758 109.565 108.800 0.012 0.000 3.101 124 G HA2 0.598 4.558 3.960 0.000 0.000 0.272 124 G HA3 0.598 4.558 3.960 0.000 0.000 0.272 124 G C 0.566 175.475 174.900 0.015 0.000 0.801 124 G CA 0.457 45.565 45.100 0.012 0.000 1.978 124 G HN 1.764 nan 8.290 nan 0.000 0.591 125 G N 0.000 108.811 108.800 0.018 0.000 5.446 125 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 125 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 125 G CA 0.000 45.113 45.100 0.022 0.000 0.502 125 G HN 0.000 nan 8.290 nan 0.000 0.925