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 1oms_1_A DATA FIRST_RESID 2 DATA SEQUENCE QVSVETTQGL GRRVTITIAA DSIETAVKSE LVNVAKKVRI DGFRKGKVPX DATA SEQUENCE NIVAQRYGAS VRQDVLGDLX SRNFIDAIIK EKINPAGAPT YVPGEYKLGE DATA SEQUENCE DFTYSVEFEV YPEV 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.997 176.000 -0.004 0.000 1.003 2 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 2 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 3 V N 1.804 121.714 119.914 -0.006 0.000 2.680 3 V HA 0.789 4.909 4.120 0.000 0.000 0.309 3 V C -0.550 175.533 176.094 -0.018 0.000 1.052 3 V CA -0.616 61.674 62.300 -0.016 0.000 0.908 3 V CB 2.009 33.833 31.823 0.002 0.000 1.001 3 V HN 0.619 nan 8.190 nan 0.000 0.431 4 S N 2.947 118.630 115.700 -0.030 0.000 2.561 4 S HA 0.748 5.218 4.470 0.000 0.000 0.303 4 S C -1.165 173.425 174.600 -0.017 0.000 1.110 4 S CA -0.450 57.735 58.200 -0.026 0.000 1.034 4 S CB 1.536 64.712 63.200 -0.041 0.000 1.010 4 S HN 0.507 nan 8.310 nan 0.000 0.482 5 V N 5.452 125.362 119.914 -0.008 0.000 2.376 5 V HA 0.446 4.566 4.120 0.000 0.000 0.287 5 V C -0.030 176.050 176.094 -0.022 0.000 1.015 5 V CA -0.684 61.615 62.300 -0.001 0.000 0.834 5 V CB 1.211 33.048 31.823 0.023 0.000 1.001 5 V HN 0.903 nan 8.190 nan 0.000 0.428 6 E N 1.922 122.096 120.200 -0.044 0.000 2.318 6 E HA 0.645 4.995 4.350 0.000 0.000 0.265 6 E C -0.251 176.306 176.600 -0.071 0.000 1.069 6 E CA -0.347 56.020 56.400 -0.055 0.000 0.893 6 E CB 1.907 31.567 29.700 -0.067 0.000 1.076 6 E HN 0.629 nan 8.360 nan 0.000 0.414 7 T N 0.612 115.127 114.554 -0.065 0.000 2.982 7 T HA 0.380 4.730 4.350 0.000 0.000 0.321 7 T C -1.494 173.169 174.700 -0.063 0.000 1.229 7 T CA -0.189 61.870 62.100 -0.070 0.000 1.044 7 T CB 1.156 70.000 68.868 -0.041 0.000 1.184 7 T HN 0.557 nan 8.240 nan 0.000 0.477 8 T N 3.558 118.069 114.554 -0.073 0.000 0.541 8 T HA 0.057 4.407 4.350 0.000 0.000 0.774 8 T C -0.989 173.672 174.700 -0.064 0.000 0.992 8 T CA -0.345 61.720 62.100 -0.058 0.000 4.077 8 T CB -0.593 68.252 68.868 -0.038 0.000 2.303 8 T HN 0.855 nan 8.240 nan 0.000 0.398 9 Q N 0.819 120.586 119.800 -0.056 0.000 3.963 9 Q HA 0.253 4.593 4.340 0.000 0.000 0.115 9 Q C 0.289 176.261 176.000 -0.048 0.000 0.765 9 Q CA 1.378 57.150 55.803 -0.052 0.000 0.989 9 Q CB -0.865 27.835 28.738 -0.064 0.000 1.393 9 Q HN 2.461 nan 8.270 nan 0.000 0.502 10 G N 2.003 110.781 108.800 -0.037 0.000 2.333 10 G HA2 -0.271 3.689 3.960 0.000 0.000 0.296 10 G HA3 -0.271 3.689 3.960 0.000 0.000 0.296 10 G C 0.759 175.637 174.900 -0.036 0.000 1.059 10 G CA 0.586 45.668 45.100 -0.031 0.000 1.050 10 G HN 0.930 nan 8.290 nan 0.000 0.508 11 L N -3.444 117.758 121.223 -0.035 0.000 4.029 11 L HA -0.192 4.148 4.340 0.000 0.000 0.394 11 L C 2.037 178.865 176.870 -0.069 0.000 0.733 11 L CA 1.302 56.122 54.840 -0.035 0.000 2.638 11 L CB -1.659 40.385 42.059 -0.026 0.000 1.037 11 L HN 1.393 nan 8.230 nan 0.000 0.655 12 G N 0.521 109.267 108.800 -0.091 0.000 2.630 12 G HA2 0.424 4.384 3.960 0.000 0.000 0.236 12 G HA3 0.424 4.384 3.960 0.000 0.000 0.236 12 G C -0.053 174.709 174.900 -0.231 0.000 1.248 12 G CA 0.226 45.234 45.100 -0.152 0.000 0.844 12 G HN 0.280 nan 8.290 nan 0.000 0.588 13 R N -0.609 119.641 120.500 -0.416 0.000 2.692 13 R HA 0.533 4.873 4.340 0.000 0.000 0.269 13 R C -0.776 175.163 176.300 -0.601 0.000 1.030 13 R CA -0.929 54.864 56.100 -0.512 0.000 0.882 13 R CB 2.348 32.273 30.300 -0.625 0.000 1.250 13 R HN 0.614 nan 8.270 nan 0.000 0.465 14 R N 1.763 122.048 120.500 -0.357 0.000 2.538 14 R HA 0.461 4.801 4.340 0.000 0.000 0.292 14 R C -1.713 174.535 176.300 -0.086 0.000 1.008 14 R CA -0.505 55.464 56.100 -0.218 0.000 0.896 14 R CB 1.907 32.120 30.300 -0.145 0.000 1.187 14 R HN 0.344 nan 8.270 nan 0.000 0.440 15 V N 3.721 123.653 119.914 0.030 0.000 2.357 15 V HA 0.351 4.471 4.120 0.000 0.000 0.284 15 V C -0.166 175.910 176.094 -0.030 0.000 1.018 15 V CA -0.558 61.794 62.300 0.087 0.000 0.841 15 V CB 1.773 33.784 31.823 0.313 0.000 0.991 15 V HN 0.773 nan 8.190 nan 0.000 0.437 16 T N 6.893 121.394 114.554 -0.088 0.000 2.795 16 T HA 0.721 5.071 4.350 0.000 0.000 0.282 16 T C -0.248 174.309 174.700 -0.237 0.000 0.980 16 T CA -0.042 61.945 62.100 -0.189 0.000 1.012 16 T CB 0.773 69.561 68.868 -0.133 0.000 0.936 16 T HN 0.402 nan 8.240 nan 0.000 0.457 17 I N 1.880 122.170 120.570 -0.467 0.000 2.689 17 I HA 0.448 4.618 4.170 0.000 0.000 0.299 17 I C -0.155 175.781 176.117 -0.302 0.000 1.059 17 I CA -0.854 60.214 61.300 -0.386 0.000 1.055 17 I CB 2.639 40.363 38.000 -0.460 0.000 1.243 17 I HN 0.453 nan 8.210 nan 0.000 0.425 18 T N 5.603 120.107 114.554 -0.085 0.000 2.840 18 T HA 0.569 4.919 4.350 0.000 0.000 0.287 18 T C -0.303 174.466 174.700 0.115 0.000 0.991 18 T CA -0.334 61.773 62.100 0.012 0.000 0.964 18 T CB 0.920 69.787 68.868 -0.002 0.000 0.954 18 T HN 0.241 nan 8.240 nan 0.000 0.438 19 I N 2.712 123.417 120.570 0.226 0.000 2.365 19 I HA 0.499 4.669 4.170 0.000 0.000 0.291 19 I C 0.983 177.217 176.117 0.195 0.000 1.004 19 I CA -0.994 60.451 61.300 0.241 0.000 1.311 19 I CB 1.113 39.314 38.000 0.335 0.000 1.401 19 I HN 0.633 nan 8.210 nan 0.000 0.491 20 A N 4.600 127.505 122.820 0.141 0.000 2.498 20 A HA 0.379 4.699 4.320 0.000 0.000 0.239 20 A C 1.339 178.999 177.584 0.128 0.000 1.068 20 A CA 0.365 52.471 52.037 0.113 0.000 0.766 20 A CB 0.438 19.488 19.000 0.084 0.000 1.003 20 A HN 0.980 nan 8.150 nan 0.000 0.497 21 A N 1.594 124.484 122.820 0.117 0.000 1.972 21 A HA -0.140 4.180 4.320 0.000 0.000 0.219 21 A C 1.651 179.291 177.584 0.093 0.000 1.169 21 A CA 2.228 54.336 52.037 0.119 0.000 0.635 21 A CB -0.627 18.429 19.000 0.092 0.000 0.810 21 A HN 0.909 nan 8.150 nan 0.000 0.446 22 D N -1.213 119.231 120.400 0.073 0.000 2.178 22 D HA -0.093 4.547 4.640 0.000 0.000 0.202 22 D C 2.160 178.494 176.300 0.057 0.000 0.974 22 D CA 1.328 55.363 54.000 0.058 0.000 0.841 22 D CB 0.033 40.861 40.800 0.047 0.000 0.953 22 D HN 0.348 nan 8.370 nan 0.000 0.478 23 S N -0.947 114.794 115.700 0.068 0.000 2.383 23 S HA -0.062 4.408 4.470 0.000 0.000 0.227 23 S C 1.960 176.597 174.600 0.060 0.000 1.026 23 S CA 0.629 58.868 58.200 0.064 0.000 0.981 23 S CB -0.239 63.009 63.200 0.080 0.000 0.818 23 S HN 0.271 nan 8.310 nan 0.000 0.472 24 I N 1.147 121.763 120.570 0.076 0.000 2.252 24 I HA -0.089 4.081 4.170 0.000 0.000 0.245 24 I C 2.551 178.694 176.117 0.043 0.000 1.102 24 I CA 1.035 62.372 61.300 0.061 0.000 1.385 24 I CB -0.325 37.738 38.000 0.104 0.000 1.064 24 I HN 0.245 nan 8.210 nan 0.000 0.414 25 E N 0.469 120.701 120.200 0.054 0.000 2.150 25 E HA -0.136 4.214 4.350 0.000 0.000 0.193 25 E C 2.218 178.835 176.600 0.029 0.000 0.985 25 E CA 1.316 57.741 56.400 0.042 0.000 0.814 25 E CB -0.435 29.292 29.700 0.045 0.000 0.752 25 E HN 0.429 nan 8.360 nan 0.000 0.466 26 T N 1.030 115.601 114.554 0.029 0.000 2.777 26 T HA -0.072 4.278 4.350 0.000 0.000 0.266 26 T C 1.911 176.619 174.700 0.014 0.000 1.040 26 T CA 1.364 63.477 62.100 0.022 0.000 1.141 26 T CB -0.112 68.770 68.868 0.025 0.000 0.868 26 T HN 0.259 nan 8.240 nan 0.000 0.444 27 A N 0.990 123.817 122.820 0.012 0.000 1.873 27 A HA -0.003 4.317 4.320 0.000 0.000 0.215 27 A C 2.578 180.156 177.584 -0.008 0.000 1.186 27 A CA 1.149 53.186 52.037 -0.001 0.000 0.616 27 A CB -1.018 17.978 19.000 -0.006 0.000 0.823 27 A HN 0.323 nan 8.150 nan 0.000 0.442 28 V N 0.540 120.450 119.914 -0.007 0.000 2.287 28 V HA -0.316 3.804 4.120 0.000 0.000 0.248 28 V C 2.585 178.679 176.094 -0.000 0.000 1.053 28 V CA 2.525 64.820 62.300 -0.008 0.000 1.027 28 V CB -0.697 31.126 31.823 0.001 0.000 0.646 28 V HN 0.727 nan 8.190 nan 0.000 0.447 29 K N -0.105 120.299 120.400 0.007 0.000 2.063 29 K HA -0.226 4.094 4.320 0.000 0.000 0.208 29 K C 2.456 179.058 176.600 0.003 0.000 1.048 29 K CA 1.886 58.178 56.287 0.009 0.000 0.928 29 K CB -0.339 32.169 32.500 0.013 0.000 0.713 29 K HN 0.417 nan 8.250 nan 0.000 0.442 30 S N 0.337 116.037 115.700 -0.000 0.000 2.368 30 S HA -0.171 4.299 4.470 0.000 0.000 0.224 30 S C 1.899 176.491 174.600 -0.013 0.000 1.029 30 S CA 1.643 59.840 58.200 -0.005 0.000 0.988 30 S CB -0.292 62.905 63.200 -0.004 0.000 0.838 30 S HN 0.449 nan 8.310 nan 0.000 0.462 31 E N 1.122 121.312 120.200 -0.017 0.000 2.072 31 E HA 0.021 4.371 4.350 0.000 0.000 0.191 31 E C 1.983 178.563 176.600 -0.032 0.000 0.985 31 E CA 1.150 57.533 56.400 -0.029 0.000 0.801 31 E CB -0.520 29.161 29.700 -0.032 0.000 0.750 31 E HN 0.585 nan 8.360 nan 0.000 0.452 32 L N -0.437 120.777 121.223 -0.016 0.000 2.083 32 L HA -0.155 4.185 4.340 0.000 0.000 0.209 32 L C 2.347 179.207 176.870 -0.017 0.000 1.083 32 L CA 0.785 55.620 54.840 -0.009 0.000 0.752 32 L CB -0.366 41.702 42.059 0.015 0.000 0.899 32 L HN 0.100 nan 8.230 nan 0.000 0.433 33 V N 0.037 119.944 119.914 -0.011 0.000 2.427 33 V HA -0.298 3.822 4.120 0.000 0.000 0.248 33 V C 2.295 178.376 176.094 -0.021 0.000 1.051 33 V CA 2.017 64.312 62.300 -0.008 0.000 1.048 33 V CB -0.731 31.091 31.823 -0.002 0.000 0.666 33 V HN 0.582 nan 8.190 nan 0.000 0.456 34 N N 0.374 119.055 118.700 -0.032 0.000 2.084 34 N HA -0.157 4.583 4.740 0.000 0.000 0.190 34 N C 1.848 177.317 175.510 -0.068 0.000 1.030 34 N CA 1.748 54.773 53.050 -0.042 0.000 0.849 34 N CB 0.020 38.480 38.487 -0.045 0.000 1.012 34 N HN 0.330 nan 8.380 nan 0.000 0.423 35 V N 1.732 121.587 119.914 -0.099 0.000 2.332 35 V HA -0.200 3.921 4.120 0.000 0.000 0.248 35 V C 2.530 178.543 176.094 -0.135 0.000 1.055 35 V CA 1.859 64.053 62.300 -0.178 0.000 1.038 35 V CB -0.959 30.708 31.823 -0.261 0.000 0.651 35 V HN 0.434 nan 8.190 nan 0.000 0.450 36 A N -0.552 122.229 122.820 -0.064 0.000 2.125 36 A HA -0.186 4.134 4.320 0.000 0.000 0.219 36 A C 2.206 179.791 177.584 0.002 0.000 1.156 36 A CA 1.567 53.594 52.037 -0.018 0.000 0.671 36 A CB -0.341 18.664 19.000 0.009 0.000 0.794 36 A HN 0.599 nan 8.150 nan 0.000 0.459 37 K N -0.703 119.689 120.400 -0.015 0.000 2.361 37 K HA 0.064 4.384 4.320 0.000 0.000 0.196 37 K C 1.565 178.158 176.600 -0.011 0.000 1.039 37 K CA 0.818 57.104 56.287 -0.002 0.000 1.001 37 K CB 0.132 32.627 32.500 -0.009 0.000 0.795 37 K HN 0.386 nan 8.250 nan 0.000 0.495 38 K N 0.441 120.817 120.400 -0.040 0.000 2.276 38 K HA 0.109 4.429 4.320 0.000 0.000 0.198 38 K C 0.361 176.936 176.600 -0.041 0.000 1.052 38 K CA 0.058 56.316 56.287 -0.048 0.000 0.984 38 K CB 0.561 33.012 32.500 -0.081 0.000 0.836 38 K HN -0.153 nan 8.250 nan 0.000 0.490 39 V N 3.567 123.448 119.914 -0.056 0.000 2.673 39 V HA -0.009 4.111 4.120 0.000 0.000 0.303 39 V C 0.331 176.448 176.094 0.038 0.000 1.046 39 V CA 0.246 62.535 62.300 -0.020 0.000 1.126 39 V CB 0.435 32.251 31.823 -0.013 0.000 0.934 39 V HN 0.227 nan 8.190 nan 0.000 0.487 40 R N 5.418 125.948 120.500 0.050 0.000 2.437 40 R HA 0.618 4.958 4.340 0.000 0.000 0.310 40 R C -1.078 175.271 176.300 0.082 0.000 0.955 40 R CA -0.567 55.578 56.100 0.075 0.000 0.851 40 R CB 2.029 32.361 30.300 0.054 0.000 1.161 40 R HN 0.571 nan 8.270 nan 0.000 0.446 41 I N 2.683 123.325 120.570 0.119 0.000 2.389 41 I HA 0.133 4.303 4.170 0.000 0.000 0.288 41 I C -0.299 175.894 176.117 0.128 0.000 0.999 41 I CA -0.993 60.364 61.300 0.096 0.000 1.129 41 I CB 2.001 40.023 38.000 0.036 0.000 1.288 41 I HN 0.316 nan 8.210 nan 0.000 0.444 42 D N 4.850 125.300 120.400 0.083 0.000 2.525 42 D HA 0.136 4.776 4.640 0.000 0.000 0.235 42 D C 1.239 177.601 176.300 0.103 0.000 1.137 42 D CA 1.469 55.515 54.000 0.077 0.000 0.868 42 D CB 0.770 41.600 40.800 0.049 0.000 1.180 42 D HN 0.923 nan 8.370 nan 0.000 0.465 43 G N 1.367 110.223 108.800 0.093 0.000 2.184 43 G HA2 -0.299 3.661 3.960 0.000 0.000 0.264 43 G HA3 -0.299 3.661 3.960 0.000 0.000 0.264 43 G C 0.153 175.146 174.900 0.155 0.000 0.975 43 G CA 0.257 45.415 45.100 0.097 0.000 0.642 43 G HN 0.471 nan 8.290 nan 0.000 0.536 44 F N 0.480 120.434 119.950 0.007 0.000 2.477 44 F HA 0.760 5.287 4.527 -0.000 0.000 0.335 44 F C 0.916 176.720 175.800 0.006 0.000 1.130 44 F CA -1.316 56.688 58.000 0.007 0.000 0.948 44 F CB 1.236 40.242 39.000 0.010 0.000 1.154 44 F HN -0.085 nan 8.300 nan 0.000 0.439 45 R N 2.851 123.026 120.500 -0.542 0.000 2.555 45 R HA 0.148 4.488 4.340 0.000 0.000 0.312 45 R C -0.150 175.855 176.300 -0.491 0.000 0.938 45 R CA -0.269 55.612 56.100 -0.365 0.000 1.112 45 R CB 0.589 30.782 30.300 -0.178 0.000 1.535 45 R HN 0.432 nan 8.270 nan 0.000 0.525 46 K N 2.281 122.188 120.400 -0.822 0.000 2.081 46 K HA 0.177 4.497 4.320 0.000 0.000 0.230 46 K C 0.469 176.843 176.600 -0.377 0.000 1.199 46 K CA 0.476 56.445 56.287 -0.530 0.000 1.130 46 K CB 0.228 32.457 32.500 -0.451 0.000 1.386 46 K HN 0.344 nan 8.250 nan 0.000 0.280 47 G N 2.273 110.962 108.800 -0.185 0.000 2.642 47 G HA2 -0.333 3.627 3.960 0.000 0.000 0.231 47 G HA3 -0.333 3.627 3.960 0.000 0.000 0.231 47 G C -0.617 174.345 174.900 0.103 0.000 1.338 47 G CA -0.387 44.697 45.100 -0.025 0.000 0.883 47 G HN 0.628 nan 8.290 nan 0.000 0.570 48 K N -0.772 119.713 120.400 0.141 0.000 2.168 48 K HA 0.616 4.936 4.320 0.000 0.000 0.258 48 K C 0.426 177.197 176.600 0.284 0.000 1.010 48 K CA -0.727 55.665 56.287 0.175 0.000 0.929 48 K CB 1.152 33.706 32.500 0.089 0.000 0.998 48 K HN 0.608 nan 8.250 nan 0.000 0.479 49 V N 3.340 123.366 119.914 0.187 0.000 2.673 49 V HA 0.024 4.144 4.120 0.000 0.000 0.303 49 V C -1.754 174.327 176.094 -0.021 0.000 1.046 49 V CA -1.070 61.231 62.300 0.002 0.000 1.126 49 V CB 0.170 31.971 31.823 -0.037 0.000 0.934 49 V HN 0.853 nan 8.190 nan 0.000 0.487 53 I N 1.211 121.763 120.570 -0.029 0.000 2.202 53 I HA -0.141 4.029 4.170 0.000 0.000 0.242 53 I C 2.067 178.191 176.117 0.011 0.000 1.091 53 I CA 1.082 62.361 61.300 -0.035 0.000 1.368 53 I CB -0.056 37.900 38.000 -0.073 0.000 1.058 53 I HN -0.118 nan 8.210 nan 0.000 0.410 54 V N 1.161 121.111 119.914 0.060 0.000 2.287 54 V HA -0.328 3.792 4.120 0.000 0.000 0.248 54 V C 2.725 178.904 176.094 0.141 0.000 1.053 54 V CA 2.124 64.528 62.300 0.172 0.000 1.027 54 V CB -1.059 30.831 31.823 0.111 0.000 0.646 54 V HN 0.509 nan 8.190 nan 0.000 0.447 55 A N -0.952 121.906 122.820 0.064 0.000 1.940 55 A HA -0.321 3.999 4.320 0.000 0.000 0.219 55 A C 2.265 179.855 177.584 0.010 0.000 1.176 55 A CA 2.238 54.300 52.037 0.041 0.000 0.631 55 A CB -0.544 18.470 19.000 0.023 0.000 0.814 55 A HN 0.635 nan 8.150 nan 0.000 0.446 56 Q N -0.697 119.093 119.800 -0.017 0.000 2.046 56 Q HA -0.198 4.142 4.340 0.000 0.000 0.200 56 Q C 2.371 178.305 176.000 -0.110 0.000 0.975 56 Q CA 1.783 57.555 55.803 -0.052 0.000 0.836 56 Q CB -0.134 28.570 28.738 -0.057 0.000 0.896 56 Q HN 0.687 nan 8.270 nan 0.000 0.428 57 R N -1.335 119.053 120.500 -0.187 0.000 2.080 57 R HA -0.092 4.248 4.340 0.000 0.000 0.222 57 R C 1.022 176.987 176.300 -0.558 0.000 1.107 57 R CA 1.255 57.098 56.100 -0.429 0.000 0.980 57 R CB 0.103 29.999 30.300 -0.673 0.000 0.879 57 R HN 0.295 nan 8.270 nan 0.000 0.439 58 Y N -1.089 119.195 120.300 -0.026 0.000 2.467 58 Y HA 0.376 4.926 4.550 0.000 0.000 0.250 58 Y C 1.886 177.768 175.900 -0.029 0.000 1.155 58 Y CA 0.051 58.134 58.100 -0.028 0.000 1.249 58 Y CB 0.326 38.770 38.460 -0.027 0.000 1.146 58 Y HN 0.174 nan 8.280 nan 0.000 0.524 59 G N 0.768 109.607 108.800 0.065 0.000 2.491 59 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 59 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 59 G C 1.936 176.846 174.900 0.016 0.000 1.180 59 G CA 1.329 46.452 45.100 0.039 0.000 0.774 59 G HN 0.431 nan 8.290 nan 0.000 0.562 60 A N 0.432 123.252 122.820 0.000 0.000 1.902 60 A HA 0.015 4.335 4.320 0.000 0.000 0.217 60 A C 2.737 180.305 177.584 -0.026 0.000 1.181 60 A CA 2.369 54.399 52.037 -0.012 0.000 0.623 60 A CB -0.614 18.376 19.000 -0.016 0.000 0.818 60 A HN 0.342 nan 8.150 nan 0.000 0.443 61 S N -0.528 115.169 115.700 -0.004 0.000 2.345 61 S HA -0.110 4.360 4.470 0.000 0.000 0.220 61 S C 1.909 176.499 174.600 -0.016 0.000 1.031 61 S CA 1.358 59.556 58.200 -0.002 0.000 0.996 61 S CB -0.507 62.720 63.200 0.045 0.000 0.882 61 S HN 0.320 nan 8.310 nan 0.000 0.445 62 V N 1.943 121.864 119.914 0.012 0.000 2.343 62 V HA -0.166 3.954 4.120 0.000 0.000 0.247 62 V C 2.504 178.561 176.094 -0.061 0.000 1.051 62 V CA 1.828 64.119 62.300 -0.015 0.000 1.036 62 V CB -0.591 31.238 31.823 0.010 0.000 0.654 62 V HN 0.370 nan 8.190 nan 0.000 0.451 63 R N -0.369 120.089 120.500 -0.070 0.000 2.115 63 R HA -0.204 4.136 4.340 0.000 0.000 0.230 63 R C 2.399 178.560 176.300 -0.231 0.000 1.111 63 R CA 1.787 57.806 56.100 -0.134 0.000 0.976 63 R CB -0.197 30.041 30.300 -0.103 0.000 0.870 63 R HN 0.637 nan 8.270 nan 0.000 0.445 64 Q N 0.076 119.760 119.800 -0.193 0.000 2.119 64 Q HA -0.160 4.180 4.340 0.000 0.000 0.201 64 Q C 0.947 176.820 176.000 -0.211 0.000 0.972 64 Q CA 1.776 57.440 55.803 -0.232 0.000 0.847 64 Q CB 0.145 28.788 28.738 -0.158 0.000 0.903 64 Q HN 0.335 nan 8.270 nan 0.000 0.433 65 D N -0.249 120.062 120.400 -0.149 0.000 2.144 65 D HA -0.118 4.522 4.640 0.000 0.000 0.200 65 D C 1.933 178.146 176.300 -0.144 0.000 0.978 65 D CA 0.903 54.826 54.000 -0.130 0.000 0.833 65 D CB -0.038 40.709 40.800 -0.088 0.000 0.961 65 D HN 0.123 nan 8.370 nan 0.000 0.470 66 V N 0.956 120.783 119.914 -0.146 0.000 2.515 66 V HA -0.173 3.947 4.120 0.000 0.000 0.250 66 V C 2.535 178.518 176.094 -0.186 0.000 1.058 66 V CA 0.962 63.180 62.300 -0.135 0.000 1.064 66 V CB -0.324 31.433 31.823 -0.110 0.000 0.675 66 V HN 0.191 nan 8.190 nan 0.000 0.461 67 L N 0.139 121.188 121.223 -0.291 0.000 2.141 67 L HA -0.038 4.302 4.340 0.000 0.000 0.209 67 L C 2.550 179.227 176.870 -0.321 0.000 1.094 67 L CA 1.572 56.176 54.840 -0.393 0.000 0.763 67 L CB -0.886 40.770 42.059 -0.672 0.000 0.908 67 L HN 0.456 nan 8.230 nan 0.000 0.437 68 G N -0.822 107.811 108.800 -0.279 0.000 2.394 68 G HA2 -0.267 3.693 3.960 0.000 0.000 0.215 68 G HA3 -0.267 3.693 3.960 0.000 0.000 0.215 68 G C 1.332 176.098 174.900 -0.224 0.000 1.165 68 G CA 0.680 45.617 45.100 -0.272 0.000 0.784 68 G HN 0.366 nan 8.290 nan 0.000 0.535 69 D N 0.240 120.546 120.400 -0.157 0.000 2.097 69 D HA -0.062 4.578 4.640 0.000 0.000 0.195 69 D C 1.520 177.785 176.300 -0.060 0.000 0.989 69 D CA 0.272 54.215 54.000 -0.097 0.000 0.827 69 D CB -0.115 40.642 40.800 -0.073 0.000 0.966 69 D HN 0.201 nan 8.370 nan 0.000 0.456 73 R N 2.537 123.124 120.500 0.145 0.000 2.083 73 R HA 0.115 4.455 4.340 0.000 0.000 0.237 73 R C 1.645 178.045 176.300 0.167 0.000 1.137 73 R CA 1.749 57.925 56.100 0.126 0.000 0.951 73 R CB -1.463 28.884 30.300 0.079 0.000 0.851 73 R HN 0.548 nan 8.270 nan 0.000 0.434 74 N N 0.158 118.999 118.700 0.235 0.000 2.244 74 N HA -0.150 4.591 4.740 0.000 0.000 0.183 74 N C 1.624 177.318 175.510 0.307 0.000 1.016 74 N CA 0.743 53.950 53.050 0.261 0.000 0.866 74 N CB -0.288 38.397 38.487 0.329 0.000 0.980 74 N HN 0.128 nan 8.380 nan 0.000 0.430 75 F N 2.052 122.161 119.950 0.265 0.000 2.146 75 F HA 0.001 4.528 4.527 0.000 0.000 0.298 75 F C 2.111 177.965 175.800 0.089 0.000 1.096 75 F CA 0.829 58.953 58.000 0.205 0.000 1.275 75 F CB -0.432 38.739 39.000 0.284 0.000 1.008 75 F HN -0.119 nan 8.300 nan 0.000 0.480 76 I N 0.340 120.865 120.570 -0.076 0.000 2.142 76 I HA -0.305 3.865 4.170 0.000 0.000 0.240 76 I C 2.067 178.087 176.117 -0.161 0.000 1.078 76 I CA 1.647 62.819 61.300 -0.214 0.000 1.343 76 I CB -0.602 37.380 38.000 -0.032 0.000 1.046 76 I HN 0.067 nan 8.210 nan 0.000 0.405 77 D N 1.032 121.405 120.400 -0.044 0.000 2.182 77 D HA -0.173 4.467 4.640 0.000 0.000 0.201 77 D C 2.160 178.428 176.300 -0.053 0.000 0.986 77 D CA 1.510 55.493 54.000 -0.028 0.000 0.847 77 D CB -0.125 40.688 40.800 0.022 0.000 0.942 77 D HN 0.391 nan 8.370 nan 0.000 0.467 78 A N 1.454 124.234 122.820 -0.066 0.000 1.855 78 A HA -0.122 4.198 4.320 0.000 0.000 0.215 78 A C 2.358 179.868 177.584 -0.123 0.000 1.191 78 A CA 1.377 53.376 52.037 -0.062 0.000 0.613 78 A CB -0.839 18.159 19.000 -0.004 0.000 0.829 78 A HN 0.380 nan 8.150 nan 0.000 0.442 79 I N -2.439 117.964 120.570 -0.279 0.000 2.454 79 I HA -0.153 4.017 4.170 0.000 0.000 0.254 79 I C 2.120 178.142 176.117 -0.158 0.000 1.156 79 I CA 1.308 62.451 61.300 -0.261 0.000 1.433 79 I CB -0.455 37.242 38.000 -0.504 0.000 1.082 79 I HN 0.233 nan 8.210 nan 0.000 0.432 80 I N 1.539 122.021 120.570 -0.146 0.000 2.252 80 I HA -0.218 3.952 4.170 0.000 0.000 0.245 80 I C 2.612 178.695 176.117 -0.056 0.000 1.102 80 I CA 1.582 62.828 61.300 -0.089 0.000 1.385 80 I CB -0.287 37.670 38.000 -0.072 0.000 1.064 80 I HN 0.202 nan 8.210 nan 0.000 0.414 81 K N 0.431 120.801 120.400 -0.049 0.000 2.155 81 K HA -0.102 4.218 4.320 0.000 0.000 0.203 81 K C 1.237 177.825 176.600 -0.020 0.000 1.052 81 K CA 0.825 57.096 56.287 -0.027 0.000 0.948 81 K CB 0.045 32.535 32.500 -0.017 0.000 0.728 81 K HN 0.216 nan 8.250 nan 0.000 0.448 82 E N 0.998 121.183 120.200 -0.024 0.000 2.403 82 E HA -0.004 4.346 4.350 0.000 0.000 0.187 82 E C -0.422 176.177 176.600 -0.002 0.000 1.073 82 E CA 0.099 56.496 56.400 -0.004 0.000 0.888 82 E CB 0.252 29.961 29.700 0.014 0.000 1.035 82 E HN -0.006 nan 8.360 nan 0.000 0.471 83 K N 0.648 121.038 120.400 -0.016 0.000 3.213 83 K HA -0.195 4.125 4.320 0.000 0.000 0.266 83 K C 0.136 176.737 176.600 0.001 0.000 0.911 83 K CA 0.615 56.895 56.287 -0.012 0.000 0.684 83 K CB -1.942 30.555 32.500 -0.005 0.000 1.402 83 K HN 0.508 nan 8.250 nan 0.000 0.465 84 I N -3.382 117.186 120.570 -0.005 0.000 3.191 84 I HA 0.633 4.803 4.170 0.000 0.000 0.313 84 I C -0.714 175.392 176.117 -0.017 0.000 1.193 84 I CA -1.121 60.197 61.300 0.030 0.000 0.968 84 I CB 2.793 40.852 38.000 0.098 0.000 1.262 84 I HN 0.122 nan 8.210 nan 0.000 0.456 85 N N 1.203 119.922 118.700 0.031 0.000 2.405 85 N HA 0.521 5.261 4.740 0.000 0.000 0.274 85 N C -3.391 172.156 175.510 0.061 0.000 1.170 85 N CA -1.391 51.640 53.050 -0.033 0.000 0.848 85 N CB 2.123 40.600 38.487 -0.016 0.000 1.629 85 N HN 0.330 nan 8.380 nan 0.000 0.481 86 P HA 0.226 nan 4.420 nan 0.000 0.270 86 P C -0.039 177.358 177.300 0.162 0.000 1.223 86 P CA -0.056 63.051 63.100 0.012 0.000 0.785 86 P CB 0.798 32.405 31.700 -0.156 0.000 0.923 87 A N 1.222 124.079 122.820 0.062 0.000 2.192 87 A HA 0.501 4.821 4.320 0.000 0.000 0.208 87 A C 0.979 178.498 177.584 -0.109 0.000 1.220 87 A CA 1.060 52.947 52.037 -0.251 0.000 0.900 87 A CB -0.279 18.259 19.000 -0.770 0.000 0.937 87 A HN 0.599 nan 8.150 nan 0.000 0.487 88 G N -1.480 107.318 108.800 -0.003 0.000 3.105 88 G HA2 0.557 4.517 3.960 0.000 0.000 0.277 88 G HA3 0.557 4.517 3.960 0.000 0.000 0.277 88 G C -0.283 174.652 174.900 0.058 0.000 1.375 88 G CA -0.115 44.997 45.100 0.019 0.000 0.962 88 G HN 0.735 nan 8.290 nan 0.000 0.541 89 A N 1.117 123.967 122.820 0.050 0.000 2.488 89 A HA 0.576 4.896 4.320 0.000 0.000 0.249 89 A C -1.664 175.952 177.584 0.053 0.000 1.083 89 A CA -0.631 51.440 52.037 0.056 0.000 0.768 89 A CB -0.317 18.712 19.000 0.050 0.000 1.017 89 A HN 0.462 nan 8.150 nan 0.000 0.496 90 P HA 0.312 nan 4.420 nan 0.000 0.282 90 P C -0.643 176.588 177.300 -0.116 0.000 1.249 90 P CA -0.130 62.915 63.100 -0.091 0.000 0.806 90 P CB 1.110 32.585 31.700 -0.375 0.000 0.984 91 T N 2.526 116.993 114.554 -0.145 0.000 2.756 91 T HA 0.312 4.662 4.350 0.000 0.000 0.290 91 T C -0.533 174.073 174.700 -0.156 0.000 0.985 91 T CA -0.028 62.031 62.100 -0.068 0.000 0.955 91 T CB -0.119 68.736 68.868 -0.022 0.000 0.930 91 T HN 0.165 nan 8.240 nan 0.000 0.451 92 Y N 2.060 122.346 120.300 -0.023 0.000 2.365 92 Y HA 0.402 4.952 4.550 0.000 0.000 0.340 92 Y C 0.320 176.249 175.900 0.049 0.000 1.016 92 Y CA -0.696 57.411 58.100 0.011 0.000 1.196 92 Y CB 0.853 39.301 38.460 -0.020 0.000 1.167 92 Y HN 0.294 nan 8.280 nan 0.000 0.509 93 V N 6.989 127.017 119.914 0.191 0.000 2.257 93 V HA 0.244 4.364 4.120 0.000 0.000 0.269 93 V C -2.089 174.119 176.094 0.189 0.000 1.040 93 V CA -1.952 60.433 62.300 0.143 0.000 0.813 93 V CB 0.406 32.269 31.823 0.066 0.000 1.065 93 V HN 0.603 nan 8.190 nan 0.000 0.457 94 P HA 0.267 nan 4.420 nan 0.000 0.274 94 P C 0.288 177.687 177.300 0.165 0.000 1.231 94 P CA 0.328 63.591 63.100 0.271 0.000 0.790 94 P CB 1.775 33.696 31.700 0.367 0.000 0.951 95 G N 0.856 109.684 108.800 0.048 0.000 2.583 95 G HA2 0.263 4.223 3.960 0.000 0.000 0.280 95 G HA3 0.263 4.223 3.960 0.000 0.000 0.280 95 G C -0.694 174.347 174.900 0.234 0.000 1.376 95 G CA -0.553 44.568 45.100 0.035 0.000 1.043 95 G HN 0.632 nan 8.290 nan 0.000 0.538 96 E N -0.976 119.338 120.200 0.190 0.000 2.316 96 E HA 0.200 4.550 4.350 0.000 0.000 0.275 96 E C -1.397 175.449 176.600 0.409 0.000 1.029 96 E CA -0.547 56.000 56.400 0.245 0.000 0.871 96 E CB 0.666 30.440 29.700 0.124 0.000 1.022 96 E HN 0.346 nan 8.360 nan 0.000 0.418 97 Y N 4.315 124.793 120.300 0.297 0.000 2.326 97 Y HA 0.317 4.867 4.550 0.000 0.000 0.337 97 Y C -0.990 174.978 175.900 0.115 0.000 1.023 97 Y CA -0.609 57.631 58.100 0.232 0.000 1.143 97 Y CB 0.886 39.300 38.460 -0.077 0.000 1.183 97 Y HN 0.388 nan 8.280 nan 0.000 0.485 98 K N 7.152 127.122 120.400 -0.716 0.000 2.394 98 K HA 0.266 4.586 4.320 0.000 0.000 0.260 98 K C -1.357 174.719 176.600 -0.875 0.000 0.967 98 K CA -1.192 54.747 56.287 -0.580 0.000 0.855 98 K CB 1.797 34.159 32.500 -0.229 0.000 1.101 98 K HN 0.643 nan 8.250 nan 0.000 0.433 99 L N 2.751 123.584 121.223 -0.650 0.000 2.706 99 L HA -0.061 4.279 4.340 0.000 0.000 0.282 99 L C 1.120 177.890 176.870 -0.166 0.000 1.219 99 L CA 2.037 56.686 54.840 -0.318 0.000 0.935 99 L CB -0.439 41.575 42.059 -0.074 0.000 1.204 99 L HN 1.001 nan 8.230 nan 0.000 0.491 100 G N 2.616 111.388 108.800 -0.046 0.000 2.179 100 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 100 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 100 G C 0.268 175.169 174.900 0.002 0.000 0.977 100 G CA 0.416 45.520 45.100 0.008 0.000 0.641 100 G HN 0.642 nan 8.290 nan 0.000 0.533 101 E N 0.521 120.694 120.200 -0.045 0.000 2.235 101 E HA 0.426 4.776 4.350 0.000 0.000 0.265 101 E C -0.783 175.877 176.600 0.099 0.000 0.940 101 E CA -1.113 55.289 56.400 0.002 0.000 0.819 101 E CB 0.943 30.616 29.700 -0.044 0.000 1.206 101 E HN 0.152 nan 8.360 nan 0.000 0.409 102 D N 0.824 121.293 120.400 0.115 0.000 2.449 102 D HA 0.014 4.654 4.640 0.000 0.000 0.236 102 D C -0.941 175.527 176.300 0.280 0.000 1.149 102 D CA 0.745 54.851 54.000 0.177 0.000 0.878 102 D CB 0.232 41.099 40.800 0.113 0.000 1.198 102 D HN 0.161 nan 8.370 nan 0.000 0.446 103 F N 1.050 121.106 119.950 0.178 0.000 2.467 103 F HA 0.333 4.860 4.527 0.000 0.000 0.336 103 F C -0.373 175.574 175.800 0.244 0.000 1.123 103 F CA -0.427 57.715 58.000 0.237 0.000 0.964 103 F CB 1.514 40.705 39.000 0.320 0.000 1.136 103 F HN 0.008 nan 8.300 nan 0.000 0.447 104 T N 6.586 120.825 114.554 -0.524 0.000 2.856 104 T HA 0.611 4.961 4.350 0.000 0.000 0.283 104 T C -1.479 172.876 174.700 -0.574 0.000 1.008 104 T CA -0.317 61.538 62.100 -0.408 0.000 0.997 104 T CB 1.302 70.045 68.868 -0.209 0.000 0.992 104 T HN 0.570 nan 8.240 nan 0.000 0.454 105 Y N -1.077 118.984 120.300 -0.399 0.000 2.689 105 Y HA 0.799 5.349 4.550 0.000 0.000 0.333 105 Y C -0.937 174.922 175.900 -0.069 0.000 1.208 105 Y CA -1.182 56.778 58.100 -0.233 0.000 1.055 105 Y CB 0.841 39.230 38.460 -0.119 0.000 1.304 105 Y HN 0.497 nan 8.280 nan 0.000 0.455 106 S N 0.444 116.174 115.700 0.051 0.000 2.634 106 S HA 0.838 5.308 4.470 0.000 0.000 0.296 106 S C -1.528 173.084 174.600 0.020 0.000 1.104 106 S CA -0.810 57.360 58.200 -0.050 0.000 0.920 106 S CB 2.069 65.241 63.200 -0.046 0.000 1.111 106 S HN 0.616 nan 8.310 nan 0.000 0.493 107 V N 2.081 121.941 119.914 -0.090 0.000 2.524 107 V HA 0.411 4.531 4.120 0.000 0.000 0.297 107 V C -0.767 175.280 176.094 -0.078 0.000 1.035 107 V CA -0.719 61.418 62.300 -0.272 0.000 0.867 107 V CB 1.614 33.029 31.823 -0.680 0.000 1.004 107 V HN 0.863 nan 8.190 nan 0.000 0.426 108 E N 4.943 125.082 120.200 -0.102 0.000 2.202 108 E HA 0.864 5.214 4.350 0.000 0.000 0.272 108 E C -1.072 175.549 176.600 0.036 0.000 0.951 108 E CA -0.484 55.847 56.400 -0.115 0.000 0.813 108 E CB 2.508 32.143 29.700 -0.109 0.000 1.151 108 E HN 0.612 nan 8.360 nan 0.000 0.398 109 F N -1.601 118.310 119.950 -0.065 0.000 2.900 109 F HA 0.434 4.961 4.527 0.000 0.000 0.321 109 F C -1.248 174.542 175.800 -0.017 0.000 1.160 109 F CA -1.167 56.810 58.000 -0.037 0.000 0.890 109 F CB 0.943 39.948 39.000 0.008 0.000 1.334 109 F HN 0.214 nan 8.300 nan 0.000 0.459 110 E N 0.734 121.075 120.200 0.235 0.000 2.281 110 E HA 0.757 5.107 4.350 0.000 0.000 0.262 110 E C -1.446 175.288 176.600 0.223 0.000 0.933 110 E CA -1.312 55.142 56.400 0.092 0.000 0.809 110 E CB 3.057 32.753 29.700 -0.007 0.000 1.242 110 E HN 0.458 nan 8.360 nan 0.000 0.418 111 V N 1.372 121.358 119.914 0.119 0.000 2.960 111 V HA 0.262 4.382 4.120 0.000 0.000 0.315 111 V C -1.017 175.117 176.094 0.065 0.000 1.087 111 V CA -0.882 61.517 62.300 0.166 0.000 0.982 111 V CB 1.155 33.102 31.823 0.206 0.000 1.039 111 V HN 0.551 nan 8.190 nan 0.000 0.437 112 Y N 2.442 122.786 120.300 0.073 0.000 2.442 112 Y HA 0.308 4.858 4.550 0.000 0.000 0.330 112 Y C -1.773 174.148 175.900 0.036 0.000 1.129 112 Y CA -1.690 56.438 58.100 0.047 0.000 1.365 112 Y CB -0.028 38.454 38.460 0.037 0.000 1.233 112 Y HN 0.436 nan 8.280 nan 0.000 0.529 113 P HA 0.059 nan 4.420 nan 0.000 0.266 113 P C -0.651 176.706 177.300 0.096 0.000 1.195 113 P CA 0.200 63.359 63.100 0.097 0.000 0.768 113 P CB 0.714 32.455 31.700 0.068 0.000 0.838 114 E N 0.243 120.483 120.200 0.066 0.000 2.450 114 E HA 0.615 4.965 4.350 0.000 0.000 0.272 114 E C -0.918 175.702 176.600 0.033 0.000 0.967 114 E CA -0.999 55.431 56.400 0.049 0.000 0.818 114 E CB 1.828 31.557 29.700 0.047 0.000 1.401 114 E HN 0.046 nan 8.360 nan 0.000 0.450 115 V N 0.000 119.929 119.914 0.025 0.000 2.409 115 V HA 0.000 4.120 4.120 0.000 0.000 0.244 115 V CA 0.000 62.311 62.300 0.018 0.000 1.235 115 V CB 0.000 31.832 31.823 0.015 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556