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 1vt2_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.401 177.584 -0.304 0.000 1.274 1 A CA 0.000 51.780 52.037 -0.428 0.000 0.836 1 A CB 0.000 18.884 19.000 -0.194 0.000 0.831 2 A N 0.882 123.656 122.820 -0.076 0.000 2.386 2 A HA 0.601 4.921 4.320 -0.000 0.000 0.248 2 A C 0.435 178.186 177.584 0.278 0.000 1.082 2 A CA 0.465 52.544 52.037 0.070 0.000 0.789 2 A CB 0.209 19.239 19.000 0.050 0.000 1.025 2 A HN 0.546 nan 8.150 nan 0.000 0.490 3 K N 0.390 120.919 120.400 0.216 0.000 2.220 3 K HA 0.485 4.805 4.320 -0.000 0.000 0.265 3 K C -0.281 176.348 176.600 0.048 0.000 0.988 3 K CA -0.862 55.520 56.287 0.159 0.000 1.369 3 K CB -0.030 32.535 32.500 0.108 0.000 2.234 3 K HN 0.652 nan 8.250 nan 0.000 0.900 4 I N 4.237 124.801 120.570 -0.009 0.000 3.105 4 I HA -0.308 3.862 4.170 -0.000 0.000 0.229 4 I C 0.654 176.771 176.117 -0.001 0.000 0.995 4 I CA 0.444 61.730 61.300 -0.023 0.000 2.431 4 I CB -0.720 37.263 38.000 -0.027 0.000 0.883 4 I HN 0.359 nan 8.210 nan 0.000 0.373 5 R N 6.324 126.824 120.500 -0.000 0.000 2.527 5 R HA 0.376 4.716 4.340 -0.000 0.000 0.236 5 R C 1.225 177.528 176.300 0.005 0.000 1.257 5 R CA -0.779 55.326 56.100 0.009 0.000 1.088 5 R CB 0.196 30.505 30.300 0.014 0.000 1.396 5 R HN 0.568 nan 8.270 nan 0.000 0.571 6 R N 0.777 121.282 120.500 0.008 0.000 2.277 6 R HA -0.094 4.246 4.340 -0.000 0.000 0.199 6 R C -0.304 175.999 176.300 0.005 0.000 1.020 6 R CA 1.255 57.359 56.100 0.005 0.000 0.911 6 R CB -0.614 29.689 30.300 0.006 0.000 0.725 6 R HN 0.484 nan 8.270 nan 0.000 0.483 7 D N 1.517 121.922 120.400 0.008 0.000 2.472 7 D HA 0.020 4.660 4.640 -0.000 0.000 0.248 7 D C -0.545 175.763 176.300 0.014 0.000 1.174 7 D CA 1.042 55.048 54.000 0.010 0.000 0.883 7 D CB 0.646 41.453 40.800 0.012 0.000 1.149 7 D HN 0.334 nan 8.370 nan 0.000 0.488 8 D N 2.307 122.716 120.400 0.015 0.000 2.104 8 D HA -0.084 4.556 4.640 -0.000 0.000 0.144 8 D C -0.917 175.398 176.300 0.026 0.000 1.137 8 D CA -0.452 53.562 54.000 0.023 0.000 1.014 8 D CB 0.657 41.464 40.800 0.010 0.000 2.540 8 D HN 0.076 nan 8.370 nan 0.000 0.548 9 E N 1.909 122.137 120.200 0.046 0.000 2.406 9 E HA 0.253 4.603 4.350 -0.000 0.000 0.258 9 E C 0.814 177.458 176.600 0.072 0.000 1.043 9 E CA -0.009 56.415 56.400 0.041 0.000 0.929 9 E CB 1.111 30.849 29.700 0.063 0.000 0.969 9 E HN 0.348 nan 8.360 nan 0.000 0.462 10 V N 0.304 120.229 119.914 0.017 0.000 3.103 10 V HA 0.394 4.514 4.120 -0.000 0.000 0.318 10 V C 0.967 177.048 176.094 -0.021 0.000 1.114 10 V CA -0.879 61.443 62.300 0.037 0.000 1.020 10 V CB 1.865 33.692 31.823 0.007 0.000 1.085 10 V HN 0.693 nan 8.190 nan 0.000 0.446 11 I N 0.244 120.836 120.570 0.037 0.000 3.462 11 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 11 I C 0.162 176.265 176.117 -0.024 0.000 1.236 11 I CA 0.467 61.761 61.300 -0.010 0.000 1.418 11 I CB 0.939 39.049 38.000 0.183 0.000 1.102 11 I HN 0.639 nan 8.210 nan 0.000 0.441 12 V N 3.085 122.995 119.914 -0.007 0.000 3.964 12 V HA -0.225 3.895 4.120 -0.000 0.000 0.444 12 V C -0.979 175.112 176.094 -0.004 0.000 0.680 12 V CA 0.330 62.622 62.300 -0.013 0.000 1.854 12 V CB -1.725 30.081 31.823 -0.028 0.000 2.264 12 V HN 0.378 nan 8.190 nan 0.000 0.491 13 L N 3.700 124.924 121.223 0.002 0.000 2.313 13 L HA 0.957 5.297 4.340 -0.000 0.000 0.273 13 L C 0.149 177.019 176.870 -0.000 0.000 1.028 13 L CA 0.943 55.785 54.840 0.004 0.000 0.871 13 L CB 0.921 42.986 42.059 0.010 0.000 1.242 13 L HN 0.666 nan 8.230 nan 0.000 0.434 14 T N 0.524 115.076 114.554 -0.003 0.000 3.539 14 T HA 0.667 5.017 4.350 -0.000 0.000 0.148 14 T C 0.188 174.885 174.700 -0.004 0.000 0.728 14 T CA 0.676 62.774 62.100 -0.004 0.000 0.843 14 T CB -0.123 68.741 68.868 -0.006 0.000 0.950 14 T HN 0.908 nan 8.240 nan 0.000 0.266 15 G N 0.592 109.388 108.800 -0.006 0.000 2.570 15 G HA2 0.554 4.514 3.960 -0.000 0.000 0.310 15 G HA3 0.554 4.514 3.960 -0.000 0.000 0.310 15 G C -1.019 173.875 174.900 -0.010 0.000 1.266 15 G CA 0.498 45.594 45.100 -0.007 0.000 0.825 15 G HN 0.480 nan 8.290 nan 0.000 0.483 16 K N -0.752 119.643 120.400 -0.009 0.000 2.020 16 K HA -0.208 4.112 4.320 -0.000 0.000 0.142 16 K C 0.093 176.685 176.600 -0.014 0.000 1.458 16 K CA 1.905 58.185 56.287 -0.012 0.000 0.544 16 K CB -1.419 31.073 32.500 -0.013 0.000 0.566 16 K HN 0.771 nan 8.250 nan 0.000 0.927 17 D N 1.761 122.151 120.400 -0.017 0.000 2.426 17 D HA 0.022 4.662 4.640 -0.000 0.000 0.271 17 D C 1.227 177.513 176.300 -0.023 0.000 1.376 17 D CA 0.552 54.539 54.000 -0.021 0.000 1.149 17 D CB 0.390 41.175 40.800 -0.025 0.000 1.118 17 D HN 0.284 nan 8.370 nan 0.000 0.529 18 K N 1.421 121.810 120.400 -0.019 0.000 2.108 18 K HA 0.033 4.353 4.320 -0.000 0.000 0.204 18 K C 1.811 178.398 176.600 -0.021 0.000 1.036 18 K CA 0.276 56.553 56.287 -0.017 0.000 0.965 18 K CB 0.200 32.694 32.500 -0.010 0.000 0.804 18 K HN 0.394 nan 8.250 nan 0.000 0.454 19 G N 2.361 111.149 108.800 -0.021 0.000 3.379 19 G HA2 0.021 3.981 3.960 -0.000 0.000 0.253 19 G HA3 0.021 3.981 3.960 -0.000 0.000 0.253 19 G C -0.367 174.504 174.900 -0.048 0.000 1.262 19 G CA -0.158 44.929 45.100 -0.023 0.000 0.959 19 G HN 0.320 nan 8.290 nan 0.000 0.524 20 K N -0.547 119.813 120.400 -0.066 0.000 2.306 20 K HA 0.756 5.076 4.320 -0.000 0.000 0.236 20 K C 0.142 176.650 176.600 -0.153 0.000 1.013 20 K CA -1.143 55.081 56.287 -0.105 0.000 0.857 20 K CB 1.463 33.914 32.500 -0.081 0.000 1.214 20 K HN 0.093 nan 8.250 nan 0.000 0.449 21 R N -0.126 120.240 120.500 -0.223 0.000 2.856 21 R HA 0.841 5.181 4.340 -0.000 0.000 0.258 21 R C -0.570 175.629 176.300 -0.168 0.000 1.066 21 R CA -1.254 54.681 56.100 -0.274 0.000 1.045 21 R CB 1.608 31.574 30.300 -0.557 0.000 1.178 21 R HN 0.804 nan 8.270 nan 0.000 0.499 22 G N 0.590 109.313 108.800 -0.129 0.000 2.667 22 G HA2 0.225 4.185 3.960 -0.000 0.000 0.294 22 G HA3 0.225 4.185 3.960 -0.000 0.000 0.294 22 G C -1.056 173.814 174.900 -0.048 0.000 1.467 22 G CA -0.873 44.180 45.100 -0.078 0.000 0.852 22 G HN 0.299 nan 8.290 nan 0.000 0.521 23 K N -0.774 119.606 120.400 -0.034 0.000 2.213 23 K HA 0.320 4.640 4.320 -0.000 0.000 0.243 23 K C -0.162 176.428 176.600 -0.015 0.000 1.085 23 K CA -0.089 56.188 56.287 -0.018 0.000 0.818 23 K CB 0.745 33.237 32.500 -0.014 0.000 1.106 23 K HN 0.224 nan 8.250 nan 0.000 0.520 24 V N 2.299 122.208 119.914 -0.009 0.000 2.380 24 V HA 0.055 4.175 4.120 -0.000 0.000 0.286 24 V C 0.862 176.952 176.094 -0.007 0.000 1.015 24 V CA -0.456 61.839 62.300 -0.008 0.000 0.834 24 V CB 1.366 33.186 31.823 -0.004 0.000 1.009 24 V HN 0.667 nan 8.190 nan 0.000 0.428 25 K N 4.889 125.283 120.400 -0.009 0.000 2.025 25 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 25 K C 0.546 177.143 176.600 -0.006 0.000 1.049 25 K CA 1.904 58.186 56.287 -0.008 0.000 0.933 25 K CB 0.114 32.607 32.500 -0.010 0.000 0.714 25 K HN 0.947 nan 8.250 nan 0.000 0.438 26 N N -2.951 115.745 118.700 -0.006 0.000 3.127 26 N HA 0.287 5.027 4.740 -0.000 0.000 0.239 26 N C -1.849 173.659 175.510 -0.004 0.000 1.407 26 N CA -0.888 52.159 53.050 -0.004 0.000 0.891 26 N CB 1.674 40.158 38.487 -0.004 0.000 1.447 26 N HN -0.147 nan 8.380 nan 0.000 0.507 27 V N 0.061 119.974 119.914 -0.002 0.000 3.001 27 V HA 0.789 4.909 4.120 -0.000 0.000 0.314 27 V C -1.289 174.804 176.094 -0.002 0.000 1.099 27 V CA -0.706 61.592 62.300 -0.002 0.000 0.989 27 V CB 1.583 33.406 31.823 -0.000 0.000 1.040 27 V HN 0.735 nan 8.190 nan 0.000 0.434 28 L N 2.848 124.070 121.223 -0.002 0.000 2.277 28 L HA 0.624 4.964 4.340 -0.000 0.000 0.254 28 L C 0.433 177.302 176.870 -0.001 0.000 1.044 28 L CA -0.377 54.462 54.840 -0.002 0.000 0.842 28 L CB 2.176 44.233 42.059 -0.003 0.000 1.422 28 L HN 0.681 nan 8.230 nan 0.000 0.422 29 S N -2.844 112.856 115.700 -0.001 0.000 2.593 29 S HA 0.096 4.566 4.470 -0.000 0.000 0.236 29 S C 0.727 175.326 174.600 -0.002 0.000 0.991 29 S CA -0.225 57.974 58.200 -0.001 0.000 0.963 29 S CB 0.232 63.431 63.200 -0.002 0.000 0.865 29 S HN 0.511 nan 8.310 nan 0.000 0.488 30 S N 1.145 116.843 115.700 -0.002 0.000 2.593 30 S HA 0.446 4.916 4.470 -0.000 0.000 0.217 30 S C 1.578 176.177 174.600 -0.002 0.000 0.966 30 S CA 0.303 58.502 58.200 -0.002 0.000 0.914 30 S CB -0.045 63.153 63.200 -0.003 0.000 0.776 30 S HN 1.112 nan 8.310 nan 0.000 0.523 31 G N 1.458 110.257 108.800 -0.001 0.000 2.176 31 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.253 31 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.253 31 G C -0.150 174.749 174.900 -0.002 0.000 0.979 31 G CA -0.184 44.916 45.100 -0.001 0.000 0.641 31 G HN 0.323 nan 8.290 nan 0.000 0.530 32 K N 0.785 121.184 120.400 -0.003 0.000 2.159 32 K HA 0.713 5.033 4.320 -0.000 0.000 0.266 32 K C 0.899 177.496 176.600 -0.005 0.000 0.975 32 K CA -0.088 56.196 56.287 -0.004 0.000 0.865 32 K CB 2.219 34.716 32.500 -0.005 0.000 1.087 32 K HN 0.698 nan 8.250 nan 0.000 0.446 33 V N -0.273 119.637 119.914 -0.006 0.000 3.547 33 V HA 0.667 4.787 4.120 -0.000 0.000 0.289 33 V C 0.158 176.247 176.094 -0.008 0.000 1.226 33 V CA -0.789 61.508 62.300 -0.006 0.000 0.966 33 V CB 1.028 32.847 31.823 -0.007 0.000 1.255 33 V HN 0.633 nan 8.190 nan 0.000 0.466 34 I N -0.615 119.950 120.570 -0.010 0.000 2.715 34 I HA 0.460 4.630 4.170 -0.000 0.000 0.288 34 I C -0.644 175.465 176.117 -0.014 0.000 1.371 34 I CA -0.264 61.029 61.300 -0.012 0.000 1.056 34 I CB 2.111 40.105 38.000 -0.011 0.000 1.339 34 I HN 0.540 nan 8.210 nan 0.000 0.425 35 V N 3.522 123.425 119.914 -0.017 0.000 6.149 35 V HA 0.422 4.542 4.120 -0.000 0.000 0.279 35 V C -0.301 175.779 176.094 -0.024 0.000 1.601 35 V CA -0.557 61.730 62.300 -0.022 0.000 0.658 35 V CB 1.525 33.332 31.823 -0.027 0.000 1.462 35 V HN 0.738 nan 8.190 nan 0.000 0.397 36 E N 0.389 120.571 120.200 -0.030 0.000 2.795 36 E HA 0.474 4.824 4.350 -0.000 0.000 0.226 36 E C 0.000 176.580 176.600 -0.034 0.000 1.088 36 E CA 0.378 56.760 56.400 -0.031 0.000 0.812 36 E CB 0.365 30.044 29.700 -0.035 0.000 1.328 36 E HN 1.089 nan 8.360 nan 0.000 0.410 37 G N 3.790 112.573 108.800 -0.029 0.000 2.370 37 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.268 37 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.268 37 G C 0.151 175.033 174.900 -0.029 0.000 1.122 37 G CA 0.240 45.323 45.100 -0.028 0.000 0.963 37 G HN 0.545 nan 8.290 nan 0.000 0.500 38 I N -0.854 119.699 120.570 -0.027 0.000 4.312 38 I HA 0.200 4.370 4.170 -0.000 0.000 0.324 38 I C 1.853 177.957 176.117 -0.022 0.000 1.298 38 I CA 0.337 61.622 61.300 -0.026 0.000 1.231 38 I CB 0.101 38.085 38.000 -0.026 0.000 1.152 38 I HN 0.285 nan 8.210 nan 0.000 0.421 39 N N 0.855 119.542 118.700 -0.022 0.000 2.545 39 N HA 0.145 4.885 4.740 -0.000 0.000 0.190 39 N C 0.306 175.802 175.510 -0.023 0.000 1.043 39 N CA 0.078 53.115 53.050 -0.021 0.000 0.879 39 N CB 0.117 38.592 38.487 -0.020 0.000 1.210 39 N HN 0.058 nan 8.380 nan 0.000 0.437 40 L N 1.584 122.792 121.223 -0.024 0.000 3.574 40 L HA -0.123 4.217 4.340 -0.000 0.000 0.416 40 L C 0.463 177.315 176.870 -0.030 0.000 1.112 40 L CA -0.011 54.813 54.840 -0.027 0.000 0.745 40 L CB -1.376 40.668 42.059 -0.025 0.000 1.110 40 L HN -0.010 nan 8.230 nan 0.000 0.747 41 V N -0.357 119.534 119.914 -0.038 0.000 4.821 41 V HA 0.730 4.850 4.120 -0.000 0.000 0.304 41 V C -0.256 175.796 176.094 -0.070 0.000 1.525 41 V CA -0.622 61.649 62.300 -0.048 0.000 0.847 41 V CB 1.607 33.403 31.823 -0.046 0.000 1.269 41 V HN 0.884 nan 8.190 nan 0.000 0.454 42 K N 0.937 121.274 120.400 -0.104 0.000 2.652 42 K HA 0.459 4.779 4.320 -0.000 0.000 0.249 42 K C -1.532 174.901 176.600 -0.278 0.000 0.986 42 K CA -0.432 55.746 56.287 -0.181 0.000 0.867 42 K CB 1.661 34.045 32.500 -0.192 0.000 1.201 42 K HN 0.776 nan 8.250 nan 0.000 0.450 43 K N 3.821 124.076 120.400 -0.242 0.000 2.449 43 K HA 0.222 4.542 4.320 -0.000 0.000 0.257 43 K C -0.706 175.785 176.600 -0.181 0.000 0.989 43 K CA -0.628 55.535 56.287 -0.206 0.000 0.916 43 K CB 0.475 32.922 32.500 -0.090 0.000 1.136 43 K HN 0.662 nan 8.250 nan 0.000 0.439 44 H N 2.139 121.208 119.070 -0.003 0.000 3.383 44 H HA 0.013 4.569 4.556 -0.000 0.000 0.283 44 H C 0.101 175.428 175.328 -0.002 0.000 1.218 44 H CA -0.226 55.821 56.048 -0.002 0.000 1.223 44 H CB 0.003 29.764 29.762 -0.002 0.000 1.352 44 H HN 0.324 nan 8.280 nan 0.000 0.654 45 Q N 1.595 121.432 119.800 0.063 0.000 2.394 45 Q HA -0.093 4.247 4.340 -0.000 0.000 0.347 45 Q C 0.110 176.139 176.000 0.049 0.000 1.144 45 Q CA 0.948 56.777 55.803 0.043 0.000 1.050 45 Q CB 0.612 29.360 28.738 0.017 0.000 1.188 45 Q HN 0.559 nan 8.270 nan 0.000 0.406 46 K N 3.903 124.325 120.400 0.036 0.000 2.234 46 K HA 0.335 4.655 4.320 -0.000 0.000 0.282 46 K C -1.686 174.926 176.600 0.019 0.000 1.039 46 K CA -1.213 55.091 56.287 0.028 0.000 0.928 46 K CB 0.296 32.809 32.500 0.021 0.000 1.039 46 K HN 0.436 nan 8.250 nan 0.000 0.470 47 P HA 0.211 nan 4.420 nan 0.000 0.302 47 P C -0.997 176.308 177.300 0.008 0.000 1.301 47 P CA -0.602 62.505 63.100 0.012 0.000 0.745 47 P CB 0.606 32.313 31.700 0.011 0.000 1.331 48 V N -0.216 119.701 119.914 0.006 0.000 2.852 48 V HA 0.264 4.384 4.120 -0.000 0.000 0.300 48 V C -2.588 173.508 176.094 0.004 0.000 1.205 48 V CA -1.607 60.696 62.300 0.005 0.000 0.940 48 V CB 2.227 34.053 31.823 0.004 0.000 1.047 48 V HN 0.348 nan 8.190 nan 0.000 0.429 49 P HA 0.345 nan 4.420 nan 0.000 0.246 49 P C -0.403 176.898 177.300 0.002 0.000 1.686 49 P CA 0.379 63.481 63.100 0.002 0.000 0.867 49 P CB 0.110 31.811 31.700 0.001 0.000 1.733 50 A N 0.694 123.515 122.820 0.002 0.000 3.082 50 A HA 0.459 4.779 4.320 -0.000 0.000 0.328 50 A C 0.127 177.713 177.584 0.002 0.000 1.089 50 A CA -0.458 51.580 52.037 0.002 0.000 0.802 50 A CB -0.281 18.720 19.000 0.002 0.000 1.138 50 A HN 0.177 nan 8.150 nan 0.000 0.474 51 L N 0.772 121.996 121.223 0.002 0.000 3.487 51 L HA -0.148 4.192 4.340 -0.000 0.000 0.450 51 L C -0.242 176.629 176.870 0.002 0.000 1.290 51 L CA 0.641 55.482 54.840 0.002 0.000 0.874 51 L CB -1.103 40.957 42.059 0.002 0.000 1.804 51 L HN 0.900 nan 8.230 nan 0.000 0.831 52 N N 0.900 119.602 118.700 0.003 0.000 3.193 52 N HA 0.130 4.870 4.740 -0.000 0.000 0.234 52 N C -0.991 174.522 175.510 0.004 0.000 1.267 52 N CA -0.507 52.545 53.050 0.003 0.000 0.875 52 N CB 0.933 39.422 38.487 0.004 0.000 1.592 52 N HN 0.347 nan 8.380 nan 0.000 0.648 53 Q N 3.561 123.363 119.800 0.004 0.000 2.644 53 Q HA 0.322 4.662 4.340 -0.000 0.000 0.245 53 Q C -1.413 174.590 176.000 0.005 0.000 1.064 53 Q CA -1.362 54.443 55.803 0.004 0.000 0.860 53 Q CB 1.565 30.305 28.738 0.003 0.000 1.145 53 Q HN 0.569 nan 8.270 nan 0.000 0.515 54 P HA 0.131 nan 4.420 nan 0.000 0.208 54 P C 0.765 178.071 177.300 0.010 0.000 1.131 54 P CA 0.630 63.735 63.100 0.008 0.000 0.906 54 P CB 0.233 31.938 31.700 0.009 0.000 0.764 55 G N 0.295 109.102 108.800 0.012 0.000 2.269 55 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.277 55 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.277 55 G C 0.538 175.449 174.900 0.019 0.000 1.008 55 G CA 0.288 45.396 45.100 0.013 0.000 0.774 55 G HN 0.820 nan 8.290 nan 0.000 0.511 56 G N 0.193 109.006 108.800 0.022 0.000 2.814 56 G HA2 0.675 4.635 3.960 -0.000 0.000 0.300 56 G HA3 0.675 4.635 3.960 -0.000 0.000 0.300 56 G C 0.345 175.265 174.900 0.034 0.000 1.406 56 G CA -0.343 44.772 45.100 0.026 0.000 1.041 56 G HN 1.270 nan 8.290 nan 0.000 0.532 57 I N 0.731 121.336 120.570 0.059 0.000 2.815 57 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 57 I C -0.076 176.052 176.117 0.019 0.000 1.209 57 I CA -0.330 61.010 61.300 0.066 0.000 1.431 57 I CB 0.601 38.702 38.000 0.169 0.000 1.351 57 I HN 0.070 nan 8.210 nan 0.000 0.585 58 V N 5.339 125.246 119.914 -0.010 0.000 2.904 58 V HA 0.159 4.279 4.120 -0.000 0.000 0.305 58 V C 0.885 176.952 176.094 -0.045 0.000 1.067 58 V CA -0.240 62.046 62.300 -0.023 0.000 1.044 58 V CB 1.305 33.114 31.823 -0.024 0.000 1.050 58 V HN 0.953 nan 8.190 nan 0.000 0.475 59 E N 1.289 121.468 120.200 -0.035 0.000 2.968 59 E HA 0.163 4.513 4.350 -0.000 0.000 0.202 59 E C -0.319 176.261 176.600 -0.033 0.000 0.979 59 E CA -0.422 55.954 56.400 -0.040 0.000 1.192 59 E CB 0.427 30.110 29.700 -0.028 0.000 1.059 59 E HN 0.474 nan 8.360 nan 0.000 0.470 60 K N 1.336 121.717 120.400 -0.031 0.000 2.155 60 K HA 0.171 4.491 4.320 -0.000 0.000 0.237 60 K C 0.927 177.511 176.600 -0.027 0.000 1.040 60 K CA -0.211 56.060 56.287 -0.025 0.000 0.912 60 K CB 0.331 32.819 32.500 -0.020 0.000 1.137 60 K HN 0.196 nan 8.250 nan 0.000 0.498 61 E N -0.232 119.954 120.200 -0.023 0.000 2.869 61 E HA 0.555 4.905 4.350 -0.000 0.000 0.258 61 E C -0.259 176.328 176.600 -0.022 0.000 1.354 61 E CA -0.821 55.566 56.400 -0.023 0.000 1.065 61 E CB 0.561 30.249 29.700 -0.021 0.000 1.215 61 E HN 0.457 nan 8.360 nan 0.000 0.659 62 A N -0.430 122.378 122.820 -0.020 0.000 3.742 62 A HA 0.725 5.045 4.320 -0.000 0.000 0.282 62 A C -1.486 176.088 177.584 -0.016 0.000 1.117 62 A CA -0.211 51.816 52.037 -0.018 0.000 0.624 62 A CB 0.700 19.688 19.000 -0.019 0.000 1.548 62 A HN 0.746 nan 8.150 nan 0.000 0.723 63 A N -0.453 122.359 122.820 -0.014 0.000 2.374 63 A HA 0.776 5.096 4.320 -0.000 0.000 0.317 63 A C -0.879 176.698 177.584 -0.012 0.000 1.094 63 A CA -0.224 51.806 52.037 -0.012 0.000 0.765 63 A CB 0.958 19.952 19.000 -0.010 0.000 1.268 63 A HN 1.591 nan 8.150 nan 0.000 0.438 64 I N 2.089 122.652 120.570 -0.011 0.000 2.769 64 I HA 0.178 4.348 4.170 -0.000 0.000 0.272 64 I C -0.967 175.145 176.117 -0.009 0.000 1.408 64 I CA 0.026 61.319 61.300 -0.010 0.000 0.925 64 I CB 0.079 38.072 38.000 -0.012 0.000 1.407 64 I HN 0.869 nan 8.210 nan 0.000 0.550 65 Q N 1.972 121.768 119.800 -0.007 0.000 3.232 65 Q HA -0.163 4.177 4.340 -0.000 0.000 0.025 65 Q C 0.191 176.188 176.000 -0.006 0.000 1.708 65 Q CA 1.004 56.804 55.803 -0.006 0.000 0.241 65 Q CB -0.062 28.672 28.738 -0.005 0.000 0.584 65 Q HN 0.566 nan 8.270 nan 0.000 0.322 66 V N 1.934 121.846 119.914 -0.004 0.000 2.535 66 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 66 V C 2.297 178.389 176.094 -0.004 0.000 1.045 66 V CA 2.503 64.801 62.300 -0.004 0.000 1.058 66 V CB 0.342 32.165 31.823 0.000 0.000 0.689 66 V HN 0.913 nan 8.190 nan 0.000 0.461 67 S N 1.407 117.106 115.700 -0.002 0.000 2.392 67 S HA -0.300 4.170 4.470 -0.000 0.000 0.225 67 S C 1.315 175.913 174.600 -0.003 0.000 1.041 67 S CA 2.472 60.672 58.200 -0.001 0.000 1.100 67 S CB -0.900 62.300 63.200 0.000 0.000 1.029 67 S HN 0.743 nan 8.310 nan 0.000 0.424 68 N N 0.415 119.113 118.700 -0.004 0.000 2.878 68 N HA 0.325 5.065 4.740 -0.000 0.000 0.282 68 N C -1.432 174.075 175.510 -0.006 0.000 1.284 68 N CA -0.088 52.960 53.050 -0.004 0.000 1.053 68 N CB 0.592 39.077 38.487 -0.003 0.000 1.382 68 N HN 0.132 nan 8.380 nan 0.000 0.529 69 V N 0.557 120.466 119.914 -0.008 0.000 2.668 69 V HA 0.743 4.863 4.120 -0.000 0.000 0.304 69 V C -0.831 175.253 176.094 -0.017 0.000 1.071 69 V CA -0.830 61.464 62.300 -0.011 0.000 0.894 69 V CB 1.705 33.521 31.823 -0.012 0.000 1.008 69 V HN 0.209 nan 8.190 nan 0.000 0.425 70 A N 5.836 128.647 122.820 -0.014 0.000 2.380 70 A HA 0.911 5.231 4.320 -0.000 0.000 0.315 70 A C -0.495 177.076 177.584 -0.021 0.000 1.101 70 A CA -0.768 51.251 52.037 -0.031 0.000 0.771 70 A CB 1.308 20.294 19.000 -0.025 0.000 1.287 70 A HN 0.897 nan 8.150 nan 0.000 0.436 71 I N -0.528 119.996 120.570 -0.077 0.000 2.474 71 I HA 0.415 4.585 4.170 -0.000 0.000 0.287 71 I C -0.141 175.981 176.117 0.008 0.000 1.048 71 I CA -0.284 60.980 61.300 -0.062 0.000 1.383 71 I CB 0.507 38.397 38.000 -0.184 0.000 1.412 71 I HN 0.614 nan 8.210 nan 0.000 0.531 72 F N 5.448 125.354 119.950 -0.072 0.000 2.444 72 F HA 0.108 4.635 4.527 -0.000 0.000 0.331 72 F C 1.198 177.006 175.800 0.012 0.000 1.167 72 F CA 0.232 58.216 58.000 -0.026 0.000 1.262 72 F CB 0.771 39.767 39.000 -0.007 0.000 1.196 72 F HN 0.808 nan 8.300 nan 0.000 0.583 73 N N 2.006 120.507 118.700 -0.331 0.000 2.149 73 N HA 0.150 4.890 4.740 -0.000 0.000 0.229 73 N C 0.495 175.931 175.510 -0.123 0.000 1.284 73 N CA 0.518 53.556 53.050 -0.021 0.000 0.864 73 N CB 0.492 39.170 38.487 0.320 0.000 1.169 73 N HN 0.761 nan 8.380 nan 0.000 0.478 74 A N 0.026 122.587 122.820 -0.431 0.000 4.287 74 A HA -0.283 4.037 4.320 -0.000 0.000 0.258 74 A C 1.996 179.504 177.584 -0.127 0.000 0.811 74 A CA 2.220 54.124 52.037 -0.222 0.000 1.245 74 A CB -2.319 16.677 19.000 -0.008 0.000 1.055 74 A HN 1.148 nan 8.150 nan 0.000 0.763 75 A N -1.216 121.541 122.820 -0.105 0.000 1.930 75 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 75 A C 2.257 179.794 177.584 -0.078 0.000 1.175 75 A CA 2.721 54.710 52.037 -0.080 0.000 0.627 75 A CB -0.772 18.173 19.000 -0.092 0.000 0.815 75 A HN 1.744 nan 8.150 nan 0.000 0.443 76 T N -5.930 108.564 114.554 -0.099 0.000 3.018 76 T HA 0.437 4.787 4.350 -0.000 0.000 0.246 76 T C 1.390 176.027 174.700 -0.105 0.000 1.026 76 T CA 1.134 63.185 62.100 -0.081 0.000 1.081 76 T CB 0.304 69.137 68.868 -0.058 0.000 0.970 76 T HN 1.683 nan 8.240 nan 0.000 0.475 77 G N 1.386 110.059 108.800 -0.212 0.000 2.131 77 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.223 77 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.223 77 G C -0.023 174.766 174.900 -0.186 0.000 0.990 77 G CA 0.364 45.338 45.100 -0.210 0.000 0.671 77 G HN 0.701 nan 8.290 nan 0.000 0.521 78 K N -0.809 119.440 120.400 -0.252 0.000 1.754 78 K HA 0.917 5.237 4.320 -0.000 0.000 0.264 78 K C 0.005 176.542 176.600 -0.105 0.000 0.932 78 K CA -0.276 55.955 56.287 -0.093 0.000 0.833 78 K CB 1.189 33.666 32.500 -0.039 0.000 2.355 78 K HN 0.814 nan 8.250 nan 0.000 0.873 79 A N 0.964 123.769 122.820 -0.026 0.000 2.527 79 A HA 0.757 5.077 4.320 -0.000 0.000 0.293 79 A C -1.827 175.736 177.584 -0.035 0.000 1.117 79 A CA -0.364 51.661 52.037 -0.019 0.000 0.723 79 A CB 1.336 20.358 19.000 0.037 0.000 1.313 79 A HN 0.779 nan 8.150 nan 0.000 0.411 80 D N -0.973 119.387 120.400 -0.066 0.000 2.918 80 D HA 0.255 4.895 4.640 -0.000 0.000 0.342 80 D C -0.248 175.988 176.300 -0.106 0.000 1.403 80 D CA -0.689 53.276 54.000 -0.058 0.000 0.776 80 D CB -0.135 40.653 40.800 -0.021 0.000 1.365 80 D HN 0.409 nan 8.370 nan 0.000 0.468 81 R N -0.547 119.909 120.500 -0.073 0.000 1.575 81 R HA 0.810 5.150 4.340 -0.000 0.000 0.094 81 R C 0.932 177.136 176.300 -0.160 0.000 0.590 81 R CA 0.637 56.684 56.100 -0.088 0.000 1.957 81 R CB -0.541 29.744 30.300 -0.026 0.000 0.778 81 R HN 0.541 nan 8.270 nan 0.000 0.730 82 V N -6.127 113.713 119.914 -0.123 0.000 6.130 82 V HA 0.797 4.917 4.120 -0.000 0.000 0.299 82 V C -0.008 175.962 176.094 -0.206 0.000 1.632 82 V CA -0.414 61.764 62.300 -0.202 0.000 0.805 82 V CB 0.019 31.622 31.823 -0.365 0.000 1.579 82 V HN 1.017 nan 8.190 nan 0.000 0.412 83 G N -0.349 108.133 108.800 -0.530 0.000 2.357 83 G HA2 0.426 4.386 3.960 -0.000 0.000 0.643 83 G HA3 0.426 4.386 3.960 -0.000 0.000 0.643 83 G C -1.785 172.519 174.900 -0.993 0.000 1.358 83 G CA -0.328 44.463 45.100 -0.516 0.000 0.986 83 G HN 1.339 nan 8.290 nan 0.000 0.620 84 F N 0.740 120.482 119.950 -0.347 0.000 2.518 84 F HA 0.950 5.477 4.527 -0.000 0.000 0.323 84 F C 0.477 176.133 175.800 -0.241 0.000 1.129 84 F CA -0.874 56.941 58.000 -0.309 0.000 0.920 84 F CB 2.513 41.435 39.000 -0.130 0.000 1.160 84 F HN 0.550 nan 8.300 nan 0.000 0.440 85 R N 3.527 123.977 120.500 -0.083 0.000 3.737 85 R HA 0.329 4.669 4.340 -0.000 0.000 0.240 85 R C -1.849 174.615 176.300 0.274 0.000 1.044 85 R CA -0.791 55.403 56.100 0.157 0.000 1.164 85 R CB 0.996 31.492 30.300 0.326 0.000 1.244 85 R HN 0.817 nan 8.270 nan 0.000 0.537 86 F N 1.605 121.610 119.950 0.093 0.000 2.546 86 F HA 0.334 4.861 4.527 -0.000 0.000 0.200 86 F C 0.046 175.891 175.800 0.074 0.000 1.416 86 F CA 0.096 58.147 58.000 0.085 0.000 1.120 86 F CB 0.938 39.972 39.000 0.056 0.000 1.997 86 F HN 0.542 nan 8.300 nan 0.000 0.174 87 E N -0.175 119.838 120.200 -0.312 0.000 2.323 87 E HA 0.176 4.526 4.350 -0.000 0.000 0.137 87 E C -0.775 175.556 176.600 -0.447 0.000 0.839 87 E CA 0.290 56.474 56.400 -0.360 0.000 1.352 87 E CB -0.095 29.404 29.700 -0.336 0.000 1.443 87 E HN 0.493 nan 8.360 nan 0.000 0.585 88 D N -0.805 119.279 120.400 -0.527 0.000 2.938 88 D HA 0.277 4.917 4.640 -0.000 0.000 0.089 88 D C 1.418 177.666 176.300 -0.087 0.000 1.496 88 D CA 0.775 54.590 54.000 -0.308 0.000 1.254 88 D CB -0.407 40.159 40.800 -0.390 0.000 2.556 88 D HN 0.066 nan 8.370 nan 0.000 0.265 89 G N 0.893 109.701 108.800 0.013 0.000 2.705 89 G HA2 0.004 3.964 3.960 -0.000 0.000 0.214 89 G HA3 0.004 3.964 3.960 -0.000 0.000 0.214 89 G C 0.506 175.528 174.900 0.204 0.000 1.321 89 G CA 0.706 45.885 45.100 0.131 0.000 0.826 89 G HN 0.316 nan 8.290 nan 0.000 0.595 90 K N -0.282 120.320 120.400 0.336 0.000 2.118 90 K HA 0.310 4.630 4.320 -0.000 0.000 0.240 90 K C 1.256 178.045 176.600 0.315 0.000 1.035 90 K CA -0.264 56.169 56.287 0.243 0.000 0.899 90 K CB 0.970 33.542 32.500 0.119 0.000 1.085 90 K HN 0.078 nan 8.250 nan 0.000 0.498 91 K N 0.332 120.846 120.400 0.191 0.000 2.276 91 K HA 0.026 4.346 4.320 -0.000 0.000 0.198 91 K C 0.092 176.750 176.600 0.097 0.000 1.052 91 K CA 0.505 56.913 56.287 0.200 0.000 0.984 91 K CB -0.025 32.593 32.500 0.196 0.000 0.836 91 K HN 0.574 nan 8.250 nan 0.000 0.490 92 V N 0.374 120.297 119.914 0.014 0.000 3.825 92 V HA -0.319 3.801 4.120 -0.000 0.000 0.544 92 V C -1.180 174.742 176.094 -0.285 0.000 0.684 92 V CA 0.312 62.529 62.300 -0.138 0.000 2.110 92 V CB -0.393 31.263 31.823 -0.279 0.000 2.500 92 V HN 0.378 nan 8.190 nan 0.000 0.521 93 R N 2.232 122.537 120.500 -0.326 0.000 2.621 93 R HA 0.793 5.133 4.340 -0.000 0.000 0.292 93 R C -0.609 175.568 176.300 -0.206 0.000 0.969 93 R CA 0.017 55.822 56.100 -0.492 0.000 0.887 93 R CB 1.825 31.841 30.300 -0.473 0.000 1.180 93 R HN 0.880 nan 8.270 nan 0.000 0.450 94 F N 0.700 120.653 119.950 0.004 0.000 2.311 94 F HA 0.476 5.003 4.527 -0.000 0.000 0.371 94 F C -0.611 175.298 175.800 0.183 0.000 1.083 94 F CA -1.525 56.512 58.000 0.062 0.000 1.113 94 F CB 0.471 39.459 39.000 -0.020 0.000 1.349 94 F HN 0.262 nan 8.300 nan 0.000 0.470 95 F N 2.395 122.397 119.950 0.085 0.000 2.116 95 F HA -0.147 4.380 4.527 -0.000 0.000 0.350 95 F C 1.228 177.069 175.800 0.069 0.000 1.045 95 F CA -0.221 57.797 58.000 0.031 0.000 0.835 95 F CB -0.847 38.146 39.000 -0.013 0.000 0.725 95 F HN 0.584 nan 8.300 nan 0.000 0.490 96 K N 1.825 122.370 120.400 0.242 0.000 3.157 96 K HA -0.166 4.154 4.320 -0.000 0.000 0.198 96 K C 0.922 177.583 176.600 0.103 0.000 0.695 96 K CA 0.865 57.256 56.287 0.172 0.000 1.148 96 K CB -0.488 32.075 32.500 0.106 0.000 0.985 96 K HN 0.875 nan 8.250 nan 0.000 0.327 97 S N -1.766 113.983 115.700 0.081 0.000 6.971 97 S HA -0.151 4.319 4.470 -0.000 0.000 0.065 97 S C 0.670 175.257 174.600 -0.021 0.000 1.372 97 S CA -0.072 58.142 58.200 0.023 0.000 1.208 97 S CB -0.329 62.894 63.200 0.039 0.000 1.531 97 S HN 0.502 nan 8.310 nan 0.000 0.542 98 N N 1.232 119.926 118.700 -0.010 0.000 1.784 98 N HA 0.744 5.484 4.740 -0.000 0.000 0.206 98 N C -0.660 174.796 175.510 -0.090 0.000 1.201 98 N CA 0.104 53.115 53.050 -0.066 0.000 1.029 98 N CB 0.266 38.705 38.487 -0.080 0.000 1.344 98 N HN 0.501 nan 8.380 nan 0.000 0.412 99 S N -1.758 113.847 115.700 -0.157 0.000 2.720 99 S HA 0.134 4.604 4.470 -0.000 0.000 0.318 99 S C -1.436 172.972 174.600 -0.320 0.000 0.872 99 S CA -0.629 57.458 58.200 -0.189 0.000 0.794 99 S CB 0.791 63.942 63.200 -0.082 0.000 1.009 99 S HN 0.640 nan 8.310 nan 0.000 0.491 100 E N 0.099 119.993 120.200 -0.511 0.000 2.665 100 E HA 0.112 4.462 4.350 -0.000 0.000 0.225 100 E C -0.738 175.677 176.600 -0.308 0.000 0.922 100 E CA -0.295 55.840 56.400 -0.442 0.000 1.242 100 E CB 0.667 29.994 29.700 -0.622 0.000 1.197 100 E HN 0.663 nan 8.360 nan 0.000 0.581 101 T N 2.194 116.584 114.554 -0.273 0.000 2.187 101 T HA -0.150 4.200 4.350 -0.000 0.000 0.562 101 T C -0.269 174.361 174.700 -0.117 0.000 1.028 101 T CA 0.795 62.808 62.100 -0.145 0.000 3.580 101 T CB -0.545 68.228 68.868 -0.157 0.000 1.059 101 T HN 0.188 nan 8.240 nan 0.000 0.281 102 I N 0.000 120.539 120.570 -0.052 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 102 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494