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 3og0_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 0.000 177.354 177.584 -0.383 0.000 1.274 1 A CA 0.000 51.726 52.037 -0.518 0.000 0.836 1 A CB 0.000 18.857 19.000 -0.238 0.000 0.831 2 A N 1.128 123.870 122.820 -0.130 0.000 2.425 2 A HA 0.550 4.870 4.320 -0.000 0.000 0.249 2 A C 0.623 178.331 177.584 0.205 0.000 1.084 2 A CA 0.599 52.647 52.037 0.018 0.000 0.781 2 A CB 0.157 19.169 19.000 0.020 0.000 1.019 2 A HN 0.538 nan 8.150 nan 0.000 0.490 3 K N 1.676 122.204 120.400 0.214 0.000 3.860 3 K HA 0.332 4.652 4.320 -0.000 0.000 0.165 3 K C -0.024 176.620 176.600 0.073 0.000 1.146 3 K CA -0.414 56.006 56.287 0.222 0.000 1.673 3 K CB -0.283 32.321 32.500 0.173 0.000 2.306 3 K HN 0.699 nan 8.250 nan 0.000 0.504 4 I N 4.180 124.761 120.570 0.019 0.000 3.085 4 I HA -0.189 3.981 4.170 -0.000 0.000 0.302 4 I C 0.876 177.000 176.117 0.011 0.000 1.234 4 I CA 0.170 61.467 61.300 -0.006 0.000 1.396 4 I CB -0.336 37.655 38.000 -0.014 0.000 1.385 4 I HN 0.292 nan 8.210 nan 0.000 0.533 5 R N 6.320 126.826 120.500 0.011 0.000 2.696 5 R HA 0.294 4.634 4.340 -0.000 0.000 0.218 5 R C 1.366 177.672 176.300 0.010 0.000 1.202 5 R CA -0.531 55.578 56.100 0.015 0.000 1.043 5 R CB -0.043 30.267 30.300 0.016 0.000 1.292 5 R HN 0.597 nan 8.270 nan 0.000 0.521 6 R N 0.774 121.280 120.500 0.010 0.000 2.094 6 R HA -0.052 4.288 4.340 -0.000 0.000 0.214 6 R C -0.396 175.910 176.300 0.010 0.000 1.174 6 R CA 0.882 56.986 56.100 0.008 0.000 0.919 6 R CB -0.607 29.697 30.300 0.007 0.000 0.795 6 R HN 0.414 nan 8.270 nan 0.000 0.465 7 D N 1.617 122.024 120.400 0.011 0.000 2.450 7 D HA 0.097 4.737 4.640 -0.000 0.000 0.247 7 D C -0.548 175.765 176.300 0.022 0.000 1.162 7 D CA 0.986 54.995 54.000 0.015 0.000 0.879 7 D CB 0.800 41.609 40.800 0.014 0.000 1.163 7 D HN 0.334 nan 8.370 nan 0.000 0.472 8 D N 1.717 122.134 120.400 0.028 0.000 2.242 8 D HA -0.086 4.554 4.640 -0.000 0.000 0.153 8 D C -1.210 175.119 176.300 0.048 0.000 0.952 8 D CA -0.485 53.541 54.000 0.043 0.000 1.009 8 D CB 0.707 41.528 40.800 0.035 0.000 4.090 8 D HN 0.031 nan 8.370 nan 0.000 0.505 9 E N 1.866 122.111 120.200 0.075 0.000 2.257 9 E HA 0.417 4.767 4.350 -0.000 0.000 0.278 9 E C 0.650 177.313 176.600 0.106 0.000 1.049 9 E CA -0.420 56.026 56.400 0.076 0.000 0.876 9 E CB 1.435 31.196 29.700 0.101 0.000 1.035 9 E HN 0.356 nan 8.360 nan 0.000 0.419 10 V N 0.240 120.179 119.914 0.042 0.000 3.019 10 V HA 0.398 4.518 4.120 -0.000 0.000 0.317 10 V C 1.000 177.073 176.094 -0.035 0.000 1.094 10 V CA -0.859 61.468 62.300 0.045 0.000 1.000 10 V CB 1.809 33.642 31.823 0.018 0.000 1.060 10 V HN 0.729 nan 8.190 nan 0.000 0.443 11 I N 0.875 121.437 120.570 -0.013 0.000 2.852 11 I HA 0.207 4.377 4.170 -0.000 0.000 0.264 11 I C 0.303 176.382 176.117 -0.065 0.000 1.179 11 I CA 0.679 61.922 61.300 -0.095 0.000 1.480 11 I CB 0.730 38.735 38.000 0.008 0.000 1.111 11 I HN 0.654 nan 8.210 nan 0.000 0.441 12 V N 2.652 122.549 119.914 -0.029 0.000 3.964 12 V HA -0.217 3.903 4.120 -0.000 0.000 0.444 12 V C -0.942 175.141 176.094 -0.019 0.000 0.680 12 V CA 0.460 62.745 62.300 -0.026 0.000 1.854 12 V CB -1.647 30.154 31.823 -0.036 0.000 2.264 12 V HN 0.401 nan 8.190 nan 0.000 0.491 13 L N 3.456 124.673 121.223 -0.009 0.000 2.356 13 L HA 0.919 5.259 4.340 -0.000 0.000 0.264 13 L C 0.204 177.071 176.870 -0.005 0.000 1.029 13 L CA 1.054 55.891 54.840 -0.005 0.000 0.897 13 L CB 0.975 43.036 42.059 0.003 0.000 1.256 13 L HN 0.632 nan 8.230 nan 0.000 0.444 14 T N -0.023 114.526 114.554 -0.007 0.000 3.714 14 T HA 0.660 5.010 4.350 -0.000 0.000 0.244 14 T C 0.368 175.064 174.700 -0.007 0.000 0.900 14 T CA 0.722 62.818 62.100 -0.006 0.000 1.114 14 T CB -0.088 68.775 68.868 -0.008 0.000 1.072 14 T HN 0.957 nan 8.240 nan 0.000 0.379 15 G N 0.785 109.580 108.800 -0.009 0.000 2.341 15 G HA2 0.499 4.459 3.960 -0.000 0.000 0.299 15 G HA3 0.499 4.459 3.960 -0.000 0.000 0.299 15 G C -1.072 173.822 174.900 -0.012 0.000 1.274 15 G CA 0.447 45.542 45.100 -0.009 0.000 0.853 15 G HN 0.393 nan 8.290 nan 0.000 0.493 16 K N -0.838 119.556 120.400 -0.011 0.000 2.020 16 K HA -0.210 4.110 4.320 -0.000 0.000 0.142 16 K C 0.140 176.731 176.600 -0.015 0.000 1.458 16 K CA 1.954 58.233 56.287 -0.012 0.000 0.544 16 K CB -1.400 31.092 32.500 -0.013 0.000 0.566 16 K HN 0.782 nan 8.250 nan 0.000 0.927 17 D N 1.703 122.092 120.400 -0.018 0.000 2.426 17 D HA 0.034 4.674 4.640 -0.000 0.000 0.271 17 D C 1.196 177.480 176.300 -0.027 0.000 1.376 17 D CA 0.657 54.644 54.000 -0.023 0.000 1.149 17 D CB 0.375 41.160 40.800 -0.025 0.000 1.118 17 D HN 0.316 nan 8.370 nan 0.000 0.529 18 K N 1.338 121.723 120.400 -0.025 0.000 2.107 18 K HA 0.053 4.373 4.320 -0.000 0.000 0.211 18 K C 1.754 178.333 176.600 -0.035 0.000 1.024 18 K CA 0.200 56.472 56.287 -0.025 0.000 0.953 18 K CB 0.034 32.524 32.500 -0.017 0.000 0.831 18 K HN 0.356 nan 8.250 nan 0.000 0.454 19 G N 2.624 111.404 108.800 -0.034 0.000 3.356 19 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.239 19 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.239 19 G C -0.576 174.282 174.900 -0.070 0.000 1.252 19 G CA 0.108 45.182 45.100 -0.044 0.000 1.611 19 G HN 0.344 nan 8.290 nan 0.000 0.580 20 K N -0.835 119.516 120.400 -0.081 0.000 2.426 20 K HA 0.630 4.950 4.320 -0.000 0.000 0.251 20 K C 0.200 176.717 176.600 -0.137 0.000 0.941 20 K CA -1.108 55.115 56.287 -0.106 0.000 0.808 20 K CB 1.778 34.234 32.500 -0.075 0.000 1.265 20 K HN 0.115 nan 8.250 nan 0.000 0.432 21 R N 0.796 121.180 120.500 -0.193 0.000 2.606 21 R HA 0.867 5.207 4.340 -0.000 0.000 0.249 21 R C -0.361 175.868 176.300 -0.118 0.000 1.127 21 R CA -1.047 54.930 56.100 -0.205 0.000 1.133 21 R CB 0.903 30.978 30.300 -0.376 0.000 1.243 21 R HN 0.832 nan 8.270 nan 0.000 0.558 22 G N -0.098 108.651 108.800 -0.084 0.000 2.411 22 G HA2 0.157 4.117 3.960 -0.000 0.000 0.295 22 G HA3 0.157 4.117 3.960 -0.000 0.000 0.295 22 G C -1.281 173.606 174.900 -0.022 0.000 1.542 22 G CA -0.931 44.141 45.100 -0.047 0.000 0.814 22 G HN 0.259 nan 8.290 nan 0.000 0.557 23 K N -0.619 119.773 120.400 -0.013 0.000 2.234 23 K HA 0.328 4.648 4.320 -0.000 0.000 0.251 23 K C 0.054 176.652 176.600 -0.003 0.000 1.011 23 K CA -0.196 56.090 56.287 -0.001 0.000 0.889 23 K CB 1.274 33.774 32.500 -0.001 0.000 1.011 23 K HN 0.254 nan 8.250 nan 0.000 0.505 24 V N 3.022 122.937 119.914 0.002 0.000 2.311 24 V HA 0.049 4.169 4.120 -0.000 0.000 0.275 24 V C 1.127 177.221 176.094 -0.001 0.000 1.022 24 V CA -0.287 62.014 62.300 0.000 0.000 0.830 24 V CB 1.235 33.061 31.823 0.004 0.000 1.012 24 V HN 0.681 nan 8.190 nan 0.000 0.452 25 K N 5.173 125.570 120.400 -0.004 0.000 2.062 25 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 25 K C 0.494 177.093 176.600 -0.003 0.000 1.051 25 K CA 1.592 57.877 56.287 -0.004 0.000 0.941 25 K CB 0.142 32.638 32.500 -0.007 0.000 0.719 25 K HN 0.930 nan 8.250 nan 0.000 0.440 26 N N -2.803 115.895 118.700 -0.003 0.000 3.265 26 N HA 0.190 4.930 4.740 -0.000 0.000 0.235 26 N C -1.946 173.563 175.510 -0.002 0.000 1.343 26 N CA -0.851 52.197 53.050 -0.002 0.000 0.904 26 N CB 1.350 39.836 38.487 -0.003 0.000 1.492 26 N HN -0.161 nan 8.380 nan 0.000 0.504 27 V N 0.501 120.414 119.914 -0.001 0.000 2.864 27 V HA 0.759 4.879 4.120 -0.000 0.000 0.314 27 V C -1.040 175.053 176.094 -0.002 0.000 1.073 27 V CA -0.740 61.559 62.300 -0.001 0.000 0.956 27 V CB 1.485 33.309 31.823 0.001 0.000 1.023 27 V HN 0.710 nan 8.190 nan 0.000 0.435 28 L N 3.343 124.565 121.223 -0.002 0.000 2.283 28 L HA 0.583 4.923 4.340 -0.000 0.000 0.259 28 L C 0.593 177.462 176.870 -0.002 0.000 1.027 28 L CA -0.527 54.311 54.840 -0.002 0.000 0.828 28 L CB 2.329 44.386 42.059 -0.003 0.000 1.380 28 L HN 0.705 nan 8.230 nan 0.000 0.425 29 S N -2.613 113.086 115.700 -0.003 0.000 2.572 29 S HA 0.085 4.555 4.470 -0.000 0.000 0.228 29 S C 0.701 175.298 174.600 -0.004 0.000 0.963 29 S CA -0.361 57.837 58.200 -0.003 0.000 0.939 29 S CB 0.145 63.342 63.200 -0.004 0.000 0.804 29 S HN 0.514 nan 8.310 nan 0.000 0.480 30 S N 1.146 116.844 115.700 -0.003 0.000 2.597 30 S HA 0.477 4.947 4.470 -0.000 0.000 0.224 30 S C 1.548 176.146 174.600 -0.003 0.000 0.955 30 S CA 0.151 58.349 58.200 -0.003 0.000 0.933 30 S CB -0.022 63.176 63.200 -0.003 0.000 0.788 30 S HN 0.972 nan 8.310 nan 0.000 0.488 31 G N 1.742 110.541 108.800 -0.003 0.000 2.184 31 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.264 31 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.264 31 G C -0.035 174.863 174.900 -0.002 0.000 0.975 31 G CA 0.093 45.192 45.100 -0.002 0.000 0.642 31 G HN 0.373 nan 8.290 nan 0.000 0.536 32 K N 0.724 121.123 120.400 -0.003 0.000 2.156 32 K HA 0.682 5.002 4.320 -0.000 0.000 0.271 32 K C 1.053 177.651 176.600 -0.004 0.000 0.995 32 K CA 0.062 56.347 56.287 -0.004 0.000 0.890 32 K CB 2.164 34.661 32.500 -0.004 0.000 1.073 32 K HN 0.625 nan 8.250 nan 0.000 0.454 33 V N -0.524 119.387 119.914 -0.004 0.000 5.513 33 V HA 0.646 4.766 4.120 -0.000 0.000 0.275 33 V C 0.233 176.324 176.094 -0.006 0.000 1.497 33 V CA -0.685 61.612 62.300 -0.004 0.000 0.708 33 V CB 0.553 32.374 31.823 -0.004 0.000 1.382 33 V HN 0.668 nan 8.190 nan 0.000 0.411 34 I N -0.666 119.900 120.570 -0.007 0.000 2.758 34 I HA 0.333 4.503 4.170 -0.000 0.000 0.283 34 I C -0.738 175.374 176.117 -0.009 0.000 1.566 34 I CA -0.219 61.076 61.300 -0.008 0.000 1.084 34 I CB 1.867 39.863 38.000 -0.008 0.000 1.469 34 I HN 0.490 nan 8.210 nan 0.000 0.422 35 V N 3.625 123.532 119.914 -0.012 0.000 5.548 35 V HA 0.435 4.555 4.120 -0.000 0.000 0.276 35 V C -0.084 176.000 176.094 -0.017 0.000 1.512 35 V CA -0.549 61.742 62.300 -0.015 0.000 0.718 35 V CB 1.546 33.358 31.823 -0.019 0.000 1.393 35 V HN 0.716 nan 8.190 nan 0.000 0.415 36 E N 0.338 120.525 120.200 -0.022 0.000 2.489 36 E HA 0.464 4.814 4.350 -0.000 0.000 0.232 36 E C 0.165 176.750 176.600 -0.026 0.000 0.990 36 E CA 0.378 56.764 56.400 -0.022 0.000 0.768 36 E CB 0.382 30.068 29.700 -0.023 0.000 1.270 36 E HN 1.040 nan 8.360 nan 0.000 0.423 37 G N 4.075 112.861 108.800 -0.023 0.000 2.248 37 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.263 37 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.263 37 G C 0.275 175.160 174.900 -0.025 0.000 1.082 37 G CA 0.354 45.440 45.100 -0.024 0.000 0.863 37 G HN 0.560 nan 8.290 nan 0.000 0.495 38 I N -0.613 119.942 120.570 -0.024 0.000 3.939 38 I HA 0.198 4.368 4.170 -0.000 0.000 0.313 38 I C 1.921 178.026 176.117 -0.020 0.000 1.274 38 I CA 0.484 61.769 61.300 -0.024 0.000 1.301 38 I CB 0.047 38.032 38.000 -0.024 0.000 1.105 38 I HN 0.231 nan 8.210 nan 0.000 0.427 39 N N 0.714 119.403 118.700 -0.019 0.000 2.510 39 N HA 0.144 4.884 4.740 -0.000 0.000 0.186 39 N C 0.360 175.858 175.510 -0.020 0.000 1.051 39 N CA 0.066 53.105 53.050 -0.018 0.000 0.877 39 N CB 0.041 38.518 38.487 -0.017 0.000 1.183 39 N HN 0.083 nan 8.380 nan 0.000 0.443 40 L N 1.468 122.678 121.223 -0.022 0.000 3.184 40 L HA -0.102 4.238 4.340 -0.000 0.000 0.341 40 L C 0.515 177.368 176.870 -0.028 0.000 1.112 40 L CA -0.083 54.741 54.840 -0.026 0.000 0.842 40 L CB -1.426 40.618 42.059 -0.025 0.000 1.260 40 L HN -0.050 nan 8.230 nan 0.000 0.573 41 V N -0.055 119.837 119.914 -0.036 0.000 4.504 41 V HA 0.718 4.838 4.120 -0.000 0.000 0.298 41 V C -0.173 175.881 176.094 -0.067 0.000 1.446 41 V CA -0.745 61.530 62.300 -0.042 0.000 0.890 41 V CB 1.495 33.296 31.823 -0.036 0.000 1.281 41 V HN 0.841 nan 8.190 nan 0.000 0.461 42 K N 0.852 121.195 120.400 -0.094 0.000 2.578 42 K HA 0.504 4.824 4.320 -0.000 0.000 0.250 42 K C -1.393 175.055 176.600 -0.253 0.000 0.955 42 K CA -0.485 55.695 56.287 -0.179 0.000 0.825 42 K CB 1.738 34.120 32.500 -0.197 0.000 1.151 42 K HN 0.758 nan 8.250 nan 0.000 0.432 43 K N 3.439 123.690 120.400 -0.248 0.000 2.394 43 K HA 0.233 4.553 4.320 -0.000 0.000 0.260 43 K C -0.786 175.683 176.600 -0.219 0.000 0.967 43 K CA -0.662 55.510 56.287 -0.191 0.000 0.855 43 K CB 0.629 33.080 32.500 -0.081 0.000 1.101 43 K HN 0.659 nan 8.250 nan 0.000 0.433 44 H N 2.117 121.186 119.070 -0.002 0.000 2.930 44 H HA 0.058 4.614 4.556 -0.000 0.000 0.307 44 H C -0.031 175.296 175.328 -0.002 0.000 1.247 44 H CA -0.319 55.727 56.048 -0.002 0.000 1.181 44 H CB 0.112 29.872 29.762 -0.002 0.000 1.390 44 H HN 0.309 nan 8.280 nan 0.000 0.549 45 Q N 1.446 121.280 119.800 0.057 0.000 2.326 45 Q HA -0.030 4.310 4.340 -0.000 0.000 0.314 45 Q C 0.109 176.135 176.000 0.044 0.000 1.091 45 Q CA 0.751 56.578 55.803 0.040 0.000 0.974 45 Q CB 0.761 29.508 28.738 0.014 0.000 1.220 45 Q HN 0.537 nan 8.270 nan 0.000 0.398 46 K N 3.421 123.841 120.400 0.034 0.000 2.143 46 K HA 0.369 4.689 4.320 -0.000 0.000 0.272 46 K C -1.608 175.003 176.600 0.018 0.000 1.001 46 K CA -1.219 55.084 56.287 0.027 0.000 0.915 46 K CB 0.381 32.894 32.500 0.021 0.000 1.047 46 K HN 0.469 nan 8.250 nan 0.000 0.458 47 P HA 0.280 nan 4.420 nan 0.000 0.329 47 P C -0.998 176.307 177.300 0.008 0.000 1.319 47 P CA -0.503 62.604 63.100 0.011 0.000 0.742 47 P CB 0.602 32.309 31.700 0.011 0.000 1.564 48 V N -0.577 119.341 119.914 0.006 0.000 2.851 48 V HA 0.186 4.306 4.120 -0.000 0.000 0.290 48 V C -2.434 173.663 176.094 0.004 0.000 1.330 48 V CA -1.336 60.967 62.300 0.005 0.000 0.944 48 V CB 1.943 33.768 31.823 0.004 0.000 1.090 48 V HN 0.300 nan 8.190 nan 0.000 0.436 49 P HA 0.152 nan 4.420 nan 0.000 0.250 49 P C -0.029 177.272 177.300 0.002 0.000 1.239 49 P CA 0.971 64.073 63.100 0.003 0.000 0.756 49 P CB -0.023 31.678 31.700 0.002 0.000 1.013 50 A N 0.385 123.206 122.820 0.002 0.000 2.644 50 A HA 0.444 4.764 4.320 -0.000 0.000 0.343 50 A C 0.069 177.654 177.584 0.002 0.000 1.324 50 A CA -0.627 51.411 52.037 0.002 0.000 0.846 50 A CB -0.443 18.558 19.000 0.002 0.000 1.128 50 A HN 0.103 nan 8.150 nan 0.000 0.484 51 L N 0.956 122.180 121.223 0.002 0.000 3.573 51 L HA -0.218 4.122 4.340 -0.000 0.000 0.578 51 L C -0.332 176.539 176.870 0.002 0.000 1.299 51 L CA 0.814 55.655 54.840 0.002 0.000 0.914 51 L CB -1.106 40.954 42.059 0.001 0.000 1.563 51 L HN 0.962 nan 8.230 nan 0.000 0.860 52 N N 1.058 119.759 118.700 0.002 0.000 4.190 52 N HA 0.143 4.883 4.740 -0.000 0.000 0.184 52 N C -0.856 174.656 175.510 0.004 0.000 1.230 52 N CA -0.424 52.628 53.050 0.003 0.000 0.927 52 N CB 0.766 39.255 38.487 0.003 0.000 1.653 52 N HN 0.303 nan 8.380 nan 0.000 0.832 53 Q N 3.280 123.082 119.800 0.004 0.000 2.842 53 Q HA 0.314 4.654 4.340 -0.000 0.000 0.323 53 Q C -1.388 174.615 176.000 0.005 0.000 1.111 53 Q CA -1.464 54.342 55.803 0.004 0.000 1.047 53 Q CB 1.127 29.867 28.738 0.003 0.000 1.280 53 Q HN 0.586 nan 8.270 nan 0.000 0.475 54 P HA -0.016 nan 4.420 nan 0.000 0.211 54 P C 0.814 178.120 177.300 0.009 0.000 1.188 54 P CA 0.883 63.988 63.100 0.007 0.000 0.904 54 P CB 0.052 31.756 31.700 0.008 0.000 0.765 55 G N 0.286 109.094 108.800 0.013 0.000 2.321 55 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.287 55 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.287 55 G C 0.504 175.416 174.900 0.019 0.000 1.018 55 G CA 0.231 45.341 45.100 0.016 0.000 0.855 55 G HN 0.831 nan 8.290 nan 0.000 0.507 56 G N 0.080 108.891 108.800 0.019 0.000 3.171 56 G HA2 0.649 4.609 3.960 -0.000 0.000 0.305 56 G HA3 0.649 4.609 3.960 -0.000 0.000 0.305 56 G C 0.282 175.192 174.900 0.017 0.000 1.584 56 G CA -0.284 44.827 45.100 0.018 0.000 1.070 56 G HN 1.324 nan 8.290 nan 0.000 0.535 57 I N 0.392 120.981 120.570 0.033 0.000 2.880 57 I HA 0.298 4.468 4.170 -0.000 0.000 0.296 57 I C -0.122 175.975 176.117 -0.032 0.000 1.220 57 I CA -0.237 61.072 61.300 0.014 0.000 1.435 57 I CB 0.611 38.648 38.000 0.062 0.000 1.339 57 I HN 0.048 nan 8.210 nan 0.000 0.583 58 V N 5.511 125.391 119.914 -0.058 0.000 2.904 58 V HA 0.222 4.342 4.120 -0.000 0.000 0.305 58 V C 0.738 176.781 176.094 -0.085 0.000 1.067 58 V CA -0.331 61.935 62.300 -0.057 0.000 1.044 58 V CB 1.322 33.119 31.823 -0.044 0.000 1.050 58 V HN 0.939 nan 8.190 nan 0.000 0.475 59 E N 1.773 121.937 120.200 -0.061 0.000 3.729 59 E HA 0.189 4.539 4.350 -0.000 0.000 0.195 59 E C -0.663 175.910 176.600 -0.044 0.000 1.005 59 E CA -0.456 55.907 56.400 -0.062 0.000 1.356 59 E CB 0.428 30.097 29.700 -0.051 0.000 1.138 59 E HN 0.483 nan 8.360 nan 0.000 0.450 60 K N 1.071 121.446 120.400 -0.042 0.000 2.177 60 K HA 0.260 4.580 4.320 -0.000 0.000 0.238 60 K C 0.990 177.572 176.600 -0.030 0.000 1.015 60 K CA -0.497 55.772 56.287 -0.031 0.000 0.922 60 K CB 0.599 33.084 32.500 -0.026 0.000 1.127 60 K HN 0.204 nan 8.250 nan 0.000 0.469 61 E N 0.083 120.268 120.200 -0.024 0.000 3.056 61 E HA 0.412 4.762 4.350 -0.000 0.000 0.275 61 E C -0.117 176.471 176.600 -0.020 0.000 1.468 61 E CA -0.564 55.823 56.400 -0.022 0.000 1.219 61 E CB 0.282 29.971 29.700 -0.019 0.000 1.119 61 E HN 0.480 nan 8.360 nan 0.000 0.710 62 A N -0.591 122.218 122.820 -0.018 0.000 4.431 62 A HA 0.699 5.019 4.320 -0.000 0.000 0.247 62 A C -1.425 176.152 177.584 -0.013 0.000 0.974 62 A CA -0.138 51.889 52.037 -0.015 0.000 0.633 62 A CB 0.484 19.474 19.000 -0.016 0.000 1.698 62 A HN 0.773 nan 8.150 nan 0.000 0.843 63 A N -0.503 122.310 122.820 -0.011 0.000 2.356 63 A HA 0.797 5.117 4.320 -0.000 0.000 0.323 63 A C -0.807 176.771 177.584 -0.010 0.000 1.119 63 A CA -0.190 51.842 52.037 -0.010 0.000 0.790 63 A CB 1.037 20.033 19.000 -0.008 0.000 1.273 63 A HN 1.672 nan 8.150 nan 0.000 0.452 64 I N 1.607 122.171 120.570 -0.009 0.000 2.743 64 I HA 0.172 4.342 4.170 -0.000 0.000 0.268 64 I C -1.084 175.029 176.117 -0.008 0.000 1.441 64 I CA -0.009 61.286 61.300 -0.009 0.000 0.912 64 I CB 0.099 38.092 38.000 -0.011 0.000 1.410 64 I HN 0.823 nan 8.210 nan 0.000 0.540 65 Q N 2.151 121.948 119.800 -0.006 0.000 3.217 65 Q HA -0.157 4.183 4.340 -0.000 0.000 0.027 65 Q C 0.197 176.194 176.000 -0.005 0.000 1.700 65 Q CA 1.077 56.877 55.803 -0.005 0.000 0.247 65 Q CB -0.084 28.651 28.738 -0.005 0.000 0.584 65 Q HN 0.605 nan 8.270 nan 0.000 0.322 66 V N 1.995 121.907 119.914 -0.003 0.000 2.725 66 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 66 V C 2.199 178.292 176.094 -0.003 0.000 1.058 66 V CA 2.403 64.701 62.300 -0.003 0.000 1.080 66 V CB 0.466 32.289 31.823 0.000 0.000 0.713 66 V HN 0.888 nan 8.190 nan 0.000 0.465 67 S N 1.712 117.411 115.700 -0.001 0.000 2.414 67 S HA -0.288 4.182 4.470 -0.000 0.000 0.225 67 S C 1.345 175.943 174.600 -0.003 0.000 1.041 67 S CA 2.482 60.681 58.200 -0.001 0.000 1.114 67 S CB -0.834 62.366 63.200 -0.000 0.000 1.064 67 S HN 0.717 nan 8.310 nan 0.000 0.420 68 N N 0.599 119.297 118.700 -0.003 0.000 2.683 68 N HA 0.266 5.006 4.740 -0.000 0.000 0.256 68 N C -1.397 174.109 175.510 -0.006 0.000 1.270 68 N CA 0.033 53.080 53.050 -0.004 0.000 0.954 68 N CB 0.368 38.853 38.487 -0.004 0.000 1.289 68 N HN 0.146 nan 8.380 nan 0.000 0.508 69 V N 0.254 120.163 119.914 -0.008 0.000 2.577 69 V HA 0.777 4.897 4.120 -0.000 0.000 0.303 69 V C -0.524 175.561 176.094 -0.014 0.000 1.042 69 V CA -0.977 61.318 62.300 -0.010 0.000 0.872 69 V CB 1.670 33.487 31.823 -0.010 0.000 0.998 69 V HN 0.195 nan 8.190 nan 0.000 0.423 70 A N 5.601 128.414 122.820 -0.011 0.000 2.380 70 A HA 0.925 5.245 4.320 -0.000 0.000 0.315 70 A C -0.552 177.027 177.584 -0.009 0.000 1.101 70 A CA -0.757 51.267 52.037 -0.023 0.000 0.771 70 A CB 1.399 20.390 19.000 -0.015 0.000 1.287 70 A HN 0.919 nan 8.150 nan 0.000 0.436 71 I N -0.574 119.963 120.570 -0.056 0.000 2.342 71 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 71 I C -0.385 175.762 176.117 0.051 0.000 1.010 71 I CA -0.307 60.975 61.300 -0.030 0.000 1.308 71 I CB 0.687 38.608 38.000 -0.131 0.000 1.400 71 I HN 0.611 nan 8.210 nan 0.000 0.488 72 F N 6.389 126.324 119.950 -0.025 0.000 2.471 72 F HA 0.107 4.634 4.527 -0.000 0.000 0.353 72 F C 1.133 176.992 175.800 0.099 0.000 1.113 72 F CA 0.091 58.105 58.000 0.024 0.000 1.262 72 F CB 0.821 39.835 39.000 0.023 0.000 1.146 72 F HN 0.783 nan 8.300 nan 0.000 0.578 73 N N 3.141 121.625 118.700 -0.360 0.000 2.239 73 N HA 0.216 4.956 4.740 -0.000 0.000 0.208 73 N C 0.661 175.993 175.510 -0.296 0.000 1.200 73 N CA 0.435 53.441 53.050 -0.073 0.000 0.895 73 N CB 0.677 39.366 38.487 0.337 0.000 1.085 73 N HN 0.749 nan 8.380 nan 0.000 0.500 74 A N 0.068 122.461 122.820 -0.712 0.000 4.320 74 A HA -0.320 4.000 4.320 -0.000 0.000 0.253 74 A C 2.022 179.469 177.584 -0.229 0.000 0.699 74 A CA 2.052 53.830 52.037 -0.432 0.000 1.188 74 A CB -2.337 16.561 19.000 -0.169 0.000 1.126 74 A HN 1.043 nan 8.150 nan 0.000 0.699 75 A N -1.303 121.404 122.820 -0.187 0.000 2.067 75 A HA 0.224 4.544 4.320 -0.000 0.000 0.219 75 A C 2.073 179.596 177.584 -0.100 0.000 1.158 75 A CA 2.654 54.615 52.037 -0.127 0.000 0.661 75 A CB -0.680 18.236 19.000 -0.140 0.000 0.801 75 A HN 1.868 nan 8.150 nan 0.000 0.452 76 T N -6.324 108.159 114.554 -0.117 0.000 2.975 76 T HA 0.421 4.771 4.350 -0.000 0.000 0.261 76 T C 1.276 175.928 174.700 -0.080 0.000 0.984 76 T CA 1.063 63.120 62.100 -0.071 0.000 0.911 76 T CB 0.166 69.015 68.868 -0.031 0.000 1.127 76 T HN 1.658 nan 8.240 nan 0.000 0.514 77 G N 1.761 110.448 108.800 -0.189 0.000 2.198 77 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 77 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 77 G C -0.077 174.847 174.900 0.040 0.000 1.025 77 G CA 0.829 45.853 45.100 -0.126 0.000 0.769 77 G HN 0.743 nan 8.290 nan 0.000 0.507 78 K N -1.223 119.148 120.400 -0.047 0.000 1.961 78 K HA 0.889 5.209 4.320 -0.000 0.000 0.247 78 K C -0.238 176.430 176.600 0.114 0.000 0.976 78 K CA -0.419 55.930 56.287 0.103 0.000 0.828 78 K CB 1.203 33.737 32.500 0.057 0.000 1.585 78 K HN 0.783 nan 8.250 nan 0.000 0.537 79 A N 1.176 124.054 122.820 0.098 0.000 2.401 79 A HA 0.726 5.046 4.320 -0.000 0.000 0.310 79 A C -1.625 175.968 177.584 0.014 0.000 1.075 79 A CA -0.378 51.700 52.037 0.068 0.000 0.746 79 A CB 0.992 20.042 19.000 0.084 0.000 1.277 79 A HN 0.756 nan 8.150 nan 0.000 0.425 80 D N 0.104 120.480 120.400 -0.040 0.000 2.970 80 D HA 0.475 5.115 4.640 -0.000 0.000 0.344 80 D C -0.136 176.095 176.300 -0.115 0.000 1.365 80 D CA -0.650 53.319 54.000 -0.050 0.000 0.910 80 D CB 0.080 40.873 40.800 -0.010 0.000 1.445 80 D HN 0.328 nan 8.370 nan 0.000 0.532 81 R N -0.665 119.781 120.500 -0.090 0.000 2.271 81 R HA 0.817 5.157 4.340 -0.000 0.000 0.175 81 R C 0.893 177.073 176.300 -0.200 0.000 1.055 81 R CA 0.391 56.428 56.100 -0.106 0.000 1.336 81 R CB -0.690 29.592 30.300 -0.030 0.000 1.733 81 R HN 0.514 nan 8.270 nan 0.000 0.565 82 V N -6.108 113.717 119.914 -0.148 0.000 6.548 82 V HA 0.828 4.948 4.120 -0.000 0.000 0.159 82 V C -0.053 175.914 176.094 -0.213 0.000 1.293 82 V CA -0.206 61.951 62.300 -0.239 0.000 1.013 82 V CB 0.022 31.600 31.823 -0.409 0.000 2.097 82 V HN 1.053 nan 8.190 nan 0.000 0.388 83 G N -0.122 108.372 108.800 -0.509 0.000 2.465 83 G HA2 0.367 4.327 3.960 -0.000 0.000 0.681 83 G HA3 0.367 4.327 3.960 -0.000 0.000 0.681 83 G C -1.608 172.722 174.900 -0.950 0.000 1.340 83 G CA -0.373 44.448 45.100 -0.465 0.000 0.884 83 G HN 1.236 nan 8.290 nan 0.000 0.650 84 F N 1.822 121.589 119.950 -0.305 0.000 2.460 84 F HA 0.922 5.449 4.527 -0.000 0.000 0.341 84 F C 0.579 176.275 175.800 -0.173 0.000 1.130 84 F CA -0.850 56.997 58.000 -0.255 0.000 0.962 84 F CB 2.322 41.255 39.000 -0.111 0.000 1.171 84 F HN 0.523 nan 8.300 nan 0.000 0.436 85 R N 3.865 124.337 120.500 -0.047 0.000 3.971 85 R HA 0.278 4.618 4.340 -0.000 0.000 0.243 85 R C -1.916 174.552 176.300 0.280 0.000 1.054 85 R CA -0.909 55.287 56.100 0.160 0.000 1.243 85 R CB 0.691 31.176 30.300 0.309 0.000 1.244 85 R HN 0.732 nan 8.270 nan 0.000 0.547 86 F N 2.208 122.210 119.950 0.086 0.000 2.589 86 F HA 0.433 4.960 4.527 -0.000 0.000 0.185 86 F C 0.138 175.983 175.800 0.075 0.000 1.459 86 F CA 0.236 58.285 58.000 0.082 0.000 1.115 86 F CB 0.872 39.903 39.000 0.051 0.000 1.969 86 F HN 0.506 nan 8.300 nan 0.000 0.171 87 E N -0.457 119.359 120.200 -0.640 0.000 2.422 87 E HA 0.195 4.545 4.350 -0.000 0.000 0.146 87 E C -0.731 175.619 176.600 -0.416 0.000 0.861 87 E CA 0.232 56.313 56.400 -0.532 0.000 1.354 87 E CB -0.054 29.292 29.700 -0.589 0.000 1.294 87 E HN 0.469 nan 8.360 nan 0.000 0.586 88 D N -0.784 119.475 120.400 -0.235 0.000 3.227 88 D HA 0.232 4.872 4.640 -0.000 0.000 0.095 88 D C 1.475 177.931 176.300 0.260 0.000 1.559 88 D CA 1.053 55.075 54.000 0.037 0.000 1.143 88 D CB -0.416 40.389 40.800 0.009 0.000 2.687 88 D HN 0.066 nan 8.370 nan 0.000 0.286 89 G N 1.217 110.239 108.800 0.371 0.000 2.877 89 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.211 89 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.211 89 G C 0.674 175.690 174.900 0.192 0.000 1.367 89 G CA 1.126 46.365 45.100 0.232 0.000 0.807 89 G HN 0.366 nan 8.290 nan 0.000 0.666 90 K N -0.594 119.878 120.400 0.120 0.000 2.362 90 K HA 0.372 4.692 4.320 -0.000 0.000 0.245 90 K C 1.345 178.034 176.600 0.149 0.000 1.040 90 K CA -0.369 55.941 56.287 0.038 0.000 0.961 90 K CB 0.846 33.271 32.500 -0.125 0.000 1.252 90 K HN 0.078 nan 8.250 nan 0.000 0.503 91 K N 0.265 120.729 120.400 0.107 0.000 2.313 91 K HA 0.045 4.365 4.320 -0.000 0.000 0.197 91 K C 0.232 176.881 176.600 0.081 0.000 1.061 91 K CA 0.482 56.870 56.287 0.169 0.000 0.980 91 K CB 0.065 32.678 32.500 0.188 0.000 0.888 91 K HN 0.560 nan 8.250 nan 0.000 0.502 92 V N 0.089 119.993 119.914 -0.016 0.000 3.899 92 V HA -0.333 3.787 4.120 -0.000 0.000 0.553 92 V C -1.183 174.740 176.094 -0.284 0.000 0.722 92 V CA 0.291 62.504 62.300 -0.144 0.000 2.125 92 V CB -0.457 31.216 31.823 -0.250 0.000 2.498 92 V HN 0.424 nan 8.190 nan 0.000 0.525 93 R N 0.859 121.168 120.500 -0.318 0.000 2.548 93 R HA 0.712 5.052 4.340 -0.000 0.000 0.280 93 R C -0.812 175.385 176.300 -0.172 0.000 1.061 93 R CA 0.077 55.886 56.100 -0.484 0.000 0.915 93 R CB 1.761 31.786 30.300 -0.459 0.000 1.210 93 R HN 0.922 nan 8.270 nan 0.000 0.442 94 F N 0.886 120.861 119.950 0.041 0.000 2.319 94 F HA 0.473 5.000 4.527 -0.000 0.000 0.356 94 F C -0.582 175.344 175.800 0.209 0.000 1.100 94 F CA -1.408 56.657 58.000 0.107 0.000 1.220 94 F CB 0.311 39.334 39.000 0.039 0.000 1.506 94 F HN 0.279 nan 8.300 nan 0.000 0.512 95 F N 1.778 121.787 119.950 0.099 0.000 1.879 95 F HA -0.217 4.310 4.527 -0.000 0.000 0.369 95 F C 1.123 176.982 175.800 0.099 0.000 1.000 95 F CA -0.119 57.913 58.000 0.053 0.000 0.794 95 F CB -0.853 38.151 39.000 0.007 0.000 0.622 95 F HN 0.527 nan 8.300 nan 0.000 0.482 96 K N 2.106 122.657 120.400 0.250 0.000 1.819 96 K HA -0.067 4.253 4.320 -0.000 0.000 0.222 96 K C 1.009 177.677 176.600 0.113 0.000 1.205 96 K CA 0.872 57.269 56.287 0.184 0.000 1.441 96 K CB -0.427 32.143 32.500 0.116 0.000 0.860 96 K HN 0.869 nan 8.250 nan 0.000 0.354 97 S N -0.656 115.096 115.700 0.088 0.000 7.065 97 S HA -0.173 4.297 4.470 -0.000 0.000 0.056 97 S C 0.400 175.002 174.600 0.003 0.000 1.410 97 S CA 0.024 58.245 58.200 0.035 0.000 1.148 97 S CB -0.571 62.660 63.200 0.052 0.000 1.338 97 S HN 0.531 nan 8.310 nan 0.000 0.534 98 N N 1.314 120.032 118.700 0.030 0.000 2.636 98 N HA 0.793 5.533 4.740 -0.000 0.000 0.268 98 N C -0.807 174.691 175.510 -0.020 0.000 1.372 98 N CA 0.019 53.057 53.050 -0.020 0.000 0.852 98 N CB 0.393 38.856 38.487 -0.041 0.000 1.335 98 N HN 0.452 nan 8.380 nan 0.000 0.386 99 S N -1.682 113.974 115.700 -0.073 0.000 2.467 99 S HA 0.190 4.660 4.470 -0.000 0.000 0.320 99 S C -1.512 172.967 174.600 -0.203 0.000 0.940 99 S CA -0.588 57.570 58.200 -0.070 0.000 0.896 99 S CB 0.487 63.692 63.200 0.008 0.000 1.172 99 S HN 0.608 nan 8.310 nan 0.000 0.450 100 E N 0.431 120.393 120.200 -0.396 0.000 2.715 100 E HA 0.111 4.461 4.350 -0.000 0.000 0.224 100 E C -0.577 175.837 176.600 -0.311 0.000 0.962 100 E CA -0.369 55.782 56.400 -0.414 0.000 1.145 100 E CB 0.719 30.026 29.700 -0.656 0.000 1.083 100 E HN 0.579 nan 8.360 nan 0.000 0.506 101 T N 2.238 116.664 114.554 -0.212 0.000 2.355 101 T HA -0.046 4.304 4.350 -0.000 0.000 0.194 101 T C -0.148 174.490 174.700 -0.104 0.000 1.049 101 T CA 0.954 62.993 62.100 -0.102 0.000 1.211 101 T CB -0.185 68.645 68.868 -0.063 0.000 0.997 101 T HN 0.164 nan 8.240 nan 0.000 0.448 102 I N 0.000 120.532 120.570 -0.064 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.265 61.300 -0.058 0.000 1.566 102 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494