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 1sds_1_C DATA FIRST_RESID 5 DATA SEQUENCE VKFKVPEEIQ KELLDAVAKA QKIKKGANEV TKAVERGIAK LVIIAEDVKP DATA SEQUENCE EEVVAHLPYL CEEKGIPYAY VASKQDLGKA AGLEVAASSV AIINEGDAEE DATA SEQUENCE LKVLIEKVNV LK 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 175.805 176.094 -0.481 0.000 1.182 5 V CA 0.000 61.840 62.300 -0.767 0.000 1.235 5 V CB 0.000 31.392 31.823 -0.719 0.000 1.184 6 K N 2.265 122.425 120.400 -0.399 0.000 2.217 6 K HA 0.206 4.526 4.320 0.000 0.000 0.202 6 K C 0.181 176.740 176.600 -0.068 0.000 1.051 6 K CA 1.776 57.977 56.287 -0.143 0.000 0.952 6 K CB -0.074 32.455 32.500 0.048 0.000 0.736 6 K HN 0.938 nan 8.250 nan 0.000 0.453 7 F N -2.817 117.091 119.950 -0.069 0.000 2.686 7 F HA 0.600 5.127 4.527 0.000 0.000 0.311 7 F C -0.886 174.857 175.800 -0.096 0.000 1.128 7 F CA -1.959 56.009 58.000 -0.053 0.000 0.946 7 F CB 1.125 40.126 39.000 0.003 0.000 1.336 7 F HN -0.351 nan 8.300 nan 0.000 0.457 8 K N 1.058 121.624 120.400 0.278 0.000 2.143 8 K HA 0.816 5.136 4.320 0.000 0.000 0.272 8 K C -1.548 175.208 176.600 0.259 0.000 1.001 8 K CA -0.441 55.947 56.287 0.167 0.000 0.915 8 K CB 1.336 33.879 32.500 0.071 0.000 1.047 8 K HN 0.730 nan 8.250 nan 0.000 0.458 9 V N 6.592 126.634 119.914 0.214 0.000 2.448 9 V HA 0.407 4.527 4.120 0.000 0.000 0.295 9 V C -2.320 173.833 176.094 0.099 0.000 1.025 9 V CA -2.335 60.077 62.300 0.186 0.000 0.859 9 V CB 1.633 33.612 31.823 0.259 0.000 0.988 9 V HN 0.867 nan 8.190 nan 0.000 0.431 10 P HA 0.044 nan 4.420 nan 0.000 0.265 10 P C 1.055 178.379 177.300 0.040 0.000 1.193 10 P CA 0.281 63.404 63.100 0.038 0.000 0.765 10 P CB 0.706 32.419 31.700 0.020 0.000 0.823 11 E N 2.480 122.699 120.200 0.033 0.000 2.147 11 E HA -0.306 4.044 4.350 0.000 0.000 0.199 11 E C 2.142 178.758 176.600 0.027 0.000 1.005 11 E CA 2.230 58.648 56.400 0.031 0.000 0.810 11 E CB -0.950 28.764 29.700 0.023 0.000 0.736 11 E HN 0.658 nan 8.360 nan 0.000 0.460 12 E N 0.128 120.340 120.200 0.021 0.000 2.077 12 E HA -0.054 4.296 4.350 0.000 0.000 0.193 12 E C 2.100 178.711 176.600 0.018 0.000 0.989 12 E CA 1.442 57.852 56.400 0.016 0.000 0.800 12 E CB -0.682 nan 29.700 nan 0.000 0.746 12 E HN 0.706 nan 8.360 nan 0.000 0.452 13 I N 0.180 120.763 120.570 0.022 0.000 2.546 13 I HA -0.200 3.970 4.170 0.000 0.000 0.255 13 I C 2.823 178.963 176.117 0.039 0.000 1.163 13 I CA 0.982 62.297 61.300 0.025 0.000 1.457 13 I CB -0.120 37.894 38.000 0.023 0.000 1.092 13 I HN 0.352 nan 8.210 nan 0.000 0.434 14 Q N 0.336 120.165 119.800 0.049 0.000 2.167 14 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 14 Q C 2.435 178.459 176.000 0.040 0.000 0.970 14 Q CA 1.371 57.208 55.803 0.057 0.000 0.855 14 Q CB -0.035 28.740 28.738 0.063 0.000 0.911 14 Q HN 0.221 nan 8.270 nan 0.000 0.438 15 K N 1.037 121.455 120.400 0.030 0.000 2.097 15 K HA -0.156 4.164 4.320 0.000 0.000 0.205 15 K C 1.561 178.173 176.600 0.019 0.000 1.050 15 K CA 1.427 57.727 56.287 0.023 0.000 0.938 15 K CB -0.133 32.378 32.500 0.018 0.000 0.718 15 K HN 0.404 nan 8.250 nan 0.000 0.442 16 E N 0.076 120.287 120.200 0.018 0.000 2.150 16 E HA -0.043 4.307 4.350 0.000 0.000 0.193 16 E C 2.171 178.781 176.600 0.016 0.000 0.985 16 E CA 1.345 57.753 56.400 0.014 0.000 0.814 16 E CB -0.142 29.564 29.700 0.010 0.000 0.752 16 E HN 0.347 nan 8.360 nan 0.000 0.466 17 L N 0.584 121.822 121.223 0.024 0.000 2.056 17 L HA -0.174 4.166 4.340 0.000 0.000 0.207 17 L C 2.408 179.291 176.870 0.021 0.000 1.078 17 L CA 0.873 55.728 54.840 0.026 0.000 0.749 17 L CB -0.286 41.797 42.059 0.040 0.000 0.901 17 L HN 0.163 nan 8.230 nan 0.000 0.433 18 L N -0.420 120.817 121.223 0.023 0.000 2.141 18 L HA -0.228 4.112 4.340 0.000 0.000 0.209 18 L C 2.137 179.016 176.870 0.014 0.000 1.094 18 L CA 1.276 56.127 54.840 0.019 0.000 0.763 18 L CB -0.482 41.589 42.059 0.021 0.000 0.908 18 L HN 0.305 nan 8.230 nan 0.000 0.437 19 D N -0.049 120.359 120.400 0.013 0.000 2.183 19 D HA -0.120 4.520 4.640 0.000 0.000 0.203 19 D C 2.145 178.450 176.300 0.008 0.000 0.969 19 D CA 1.085 55.090 54.000 0.010 0.000 0.842 19 D CB 0.234 41.040 40.800 0.009 0.000 0.957 19 D HN 0.219 nan 8.370 nan 0.000 0.484 20 A N -0.216 122.609 122.820 0.009 0.000 1.930 20 A HA -0.064 4.256 4.320 0.000 0.000 0.217 20 A C 2.411 179.999 177.584 0.007 0.000 1.175 20 A CA 1.271 53.312 52.037 0.007 0.000 0.627 20 A CB -0.656 18.348 19.000 0.007 0.000 0.815 20 A HN 0.206 nan 8.150 nan 0.000 0.443 21 V N -0.210 119.709 119.914 0.009 0.000 2.307 21 V HA -0.214 3.906 4.120 0.000 0.000 0.245 21 V C 3.036 179.134 176.094 0.007 0.000 1.045 21 V CA 1.881 64.185 62.300 0.008 0.000 1.024 21 V CB -1.124 30.704 31.823 0.009 0.000 0.651 21 V HN 0.589 nan 8.190 nan 0.000 0.449 22 A N -0.453 122.371 122.820 0.007 0.000 2.019 22 A HA -0.201 4.119 4.320 0.000 0.000 0.219 22 A C 2.202 179.790 177.584 0.005 0.000 1.164 22 A CA 1.741 53.782 52.037 0.007 0.000 0.644 22 A CB -0.338 18.666 19.000 0.007 0.000 0.805 22 A HN 0.577 nan 8.150 nan 0.000 0.449 23 K N -0.323 120.080 120.400 0.005 0.000 2.356 23 K HA 0.324 4.644 4.320 0.000 0.000 0.195 23 K C 0.822 177.424 176.600 0.004 0.000 1.037 23 K CA 0.289 56.579 56.287 0.004 0.000 1.014 23 K CB -0.016 32.486 32.500 0.004 0.000 0.815 23 K HN 0.423 nan 8.250 nan 0.000 0.507 24 A N 1.438 124.260 122.820 0.004 0.000 2.520 24 A HA -0.057 4.263 4.320 0.000 0.000 0.235 24 A C 0.900 178.486 177.584 0.004 0.000 1.065 24 A CA 0.045 52.084 52.037 0.004 0.000 0.764 24 A CB 0.359 19.362 19.000 0.004 0.000 1.002 24 A HN 0.122 nan 8.150 nan 0.000 0.502 25 Q N 0.243 120.045 119.800 0.003 0.000 2.302 25 Q HA 0.084 4.424 4.340 0.000 0.000 0.202 25 Q C 0.350 176.352 176.000 0.003 0.000 0.936 25 Q CA 1.203 57.008 55.803 0.003 0.000 0.886 25 Q CB 0.153 28.892 28.738 0.003 0.000 0.986 25 Q HN 0.723 nan 8.270 nan 0.000 0.487 26 K N 0.512 120.914 120.400 0.004 0.000 2.565 26 K HA 0.438 4.758 4.320 0.000 0.000 0.251 26 K C -1.306 175.297 176.600 0.004 0.000 0.956 26 K CA -0.288 56.002 56.287 0.004 0.000 0.809 26 K CB 1.278 33.781 32.500 0.004 0.000 1.267 26 K HN 0.070 nan 8.250 nan 0.000 0.438 27 I N -0.746 119.827 120.570 0.004 0.000 3.264 27 I HA 0.638 4.808 4.170 0.000 0.000 0.315 27 I C -1.381 174.739 176.117 0.005 0.000 1.154 27 I CA -1.096 60.207 61.300 0.004 0.000 0.962 27 I CB 2.199 40.202 38.000 0.004 0.000 1.265 27 I HN 0.240 nan 8.210 nan 0.000 0.463 28 K N 2.433 122.835 120.400 0.004 0.000 2.345 28 K HA 0.547 4.867 4.320 0.000 0.000 0.255 28 K C -1.456 175.147 176.600 0.005 0.000 0.934 28 K CA -0.645 55.645 56.287 0.005 0.000 0.801 28 K CB 2.250 34.754 32.500 0.006 0.000 1.137 28 K HN 0.617 nan 8.250 nan 0.000 0.424 29 K N 0.537 120.941 120.400 0.006 0.000 2.292 29 K HA 0.743 5.063 4.320 0.000 0.000 0.257 29 K C -0.166 176.439 176.600 0.009 0.000 0.940 29 K CA -0.889 55.401 56.287 0.006 0.000 0.811 29 K CB 1.897 34.401 32.500 0.006 0.000 1.120 29 K HN 0.747 nan 8.250 nan 0.000 0.428 30 G N 0.909 109.715 108.800 0.010 0.000 2.674 30 G HA2 0.060 4.020 3.960 0.000 0.000 0.686 30 G HA3 0.060 4.020 3.960 0.000 0.000 0.686 30 G C 0.447 175.360 174.900 0.022 0.000 1.195 30 G CA -0.482 44.627 45.100 0.015 0.000 0.776 30 G HN 0.587 nan 8.290 nan 0.000 0.654 31 A N 1.236 124.076 122.820 0.033 0.000 1.917 31 A HA -0.138 4.182 4.320 0.000 0.000 0.219 31 A C 2.290 179.914 177.584 0.067 0.000 1.182 31 A CA 2.678 54.752 52.037 0.063 0.000 0.633 31 A CB -0.473 18.577 19.000 0.084 0.000 0.819 31 A HN 0.885 nan 8.150 nan 0.000 0.448 32 N N -0.072 118.651 118.700 0.037 0.000 2.106 32 N HA -0.109 4.631 4.740 0.000 0.000 0.188 32 N C 1.683 177.210 175.510 0.027 0.000 1.029 32 N CA 1.685 54.750 53.050 0.026 0.000 0.848 32 N CB -0.401 38.092 38.487 0.010 0.000 1.007 32 N HN 0.672 nan 8.380 nan 0.000 0.423 33 E N -0.035 120.178 120.200 0.021 0.000 2.106 33 E HA -0.059 4.291 4.350 0.000 0.000 0.192 33 E C 1.813 178.424 176.600 0.018 0.000 0.984 33 E CA 0.605 57.015 56.400 0.016 0.000 0.806 33 E CB 0.070 29.777 29.700 0.011 0.000 0.750 33 E HN 0.084 nan 8.360 nan 0.000 0.458 34 V N 1.137 121.063 119.914 0.021 0.000 2.358 34 V HA -0.223 3.897 4.120 0.000 0.000 0.246 34 V C 2.283 178.391 176.094 0.023 0.000 1.047 34 V CA 2.066 64.373 62.300 0.012 0.000 1.035 34 V CB -0.570 31.252 31.823 -0.001 0.000 0.658 34 V HN 0.318 nan 8.190 nan 0.000 0.452 35 T N -0.426 114.163 114.554 0.058 0.000 2.746 35 T HA -0.196 4.154 4.350 0.000 0.000 0.267 35 T C 1.928 176.659 174.700 0.052 0.000 1.039 35 T CA 1.391 63.545 62.100 0.090 0.000 1.142 35 T CB -0.201 68.773 68.868 0.176 0.000 0.866 35 T HN 0.447 nan 8.240 nan 0.000 0.444 36 K N 1.076 121.497 120.400 0.036 0.000 2.097 36 K HA 0.024 4.344 4.320 0.000 0.000 0.206 36 K C 2.665 179.277 176.600 0.019 0.000 1.049 36 K CA 1.158 57.459 56.287 0.023 0.000 0.933 36 K CB -0.263 32.247 32.500 0.016 0.000 0.717 36 K HN 0.286 nan 8.250 nan 0.000 0.442 37 A N 1.001 123.831 122.820 0.017 0.000 1.898 37 A HA -0.115 4.205 4.320 0.000 0.000 0.216 37 A C 2.367 179.959 177.584 0.014 0.000 1.181 37 A CA 1.352 53.396 52.037 0.013 0.000 0.620 37 A CB -0.610 18.396 19.000 0.010 0.000 0.819 37 A HN 0.064 nan 8.150 nan 0.000 0.442 38 V N 0.437 120.360 119.914 0.015 0.000 2.343 38 V HA -0.213 3.907 4.120 0.000 0.000 0.247 38 V C 2.527 178.633 176.094 0.020 0.000 1.051 38 V CA 2.061 64.370 62.300 0.014 0.000 1.036 38 V CB -0.759 31.067 31.823 0.006 0.000 0.654 38 V HN 0.521 nan 8.190 nan 0.000 0.451 39 E N 0.480 120.694 120.200 0.024 0.000 2.118 39 E HA -0.205 4.145 4.350 0.000 0.000 0.195 39 E C 2.308 178.919 176.600 0.018 0.000 0.992 39 E CA 1.189 57.604 56.400 0.024 0.000 0.804 39 E CB -0.288 29.426 29.700 0.024 0.000 0.741 39 E HN 0.587 nan 8.360 nan 0.000 0.458 40 R N -0.499 120.010 120.500 0.016 0.000 2.307 40 R HA 0.063 4.403 4.340 0.000 0.000 0.199 40 R C 1.216 177.524 176.300 0.013 0.000 1.000 40 R CA 0.564 56.672 56.100 0.013 0.000 1.023 40 R CB 0.128 30.435 30.300 0.011 0.000 0.908 40 R HN 0.224 nan 8.270 nan 0.000 0.473 41 G N 2.069 110.877 108.800 0.014 0.000 2.176 41 G HA2 -0.248 3.713 3.960 0.000 0.000 0.252 41 G HA3 -0.248 3.713 3.960 0.000 0.000 0.252 41 G C 0.583 175.491 174.900 0.013 0.000 1.024 41 G CA 0.548 45.657 45.100 0.015 0.000 0.755 41 G HN 0.543 nan 8.290 nan 0.000 0.507 42 I N -2.807 117.770 120.570 0.011 0.000 4.018 42 I HA 0.715 4.885 4.170 0.000 0.000 0.337 42 I C 1.138 177.261 176.117 0.010 0.000 1.327 42 I CA 0.192 61.498 61.300 0.010 0.000 1.100 42 I CB 0.459 38.464 38.000 0.008 0.000 1.025 42 I HN 0.357 nan 8.210 nan 0.000 0.396 43 A N 1.695 124.522 122.820 0.011 0.000 2.366 43 A HA 0.393 4.713 4.320 0.000 0.000 0.272 43 A C 0.860 178.452 177.584 0.014 0.000 1.135 43 A CA -0.388 51.655 52.037 0.011 0.000 0.804 43 A CB 0.591 19.597 19.000 0.010 0.000 1.064 43 A HN 0.355 nan 8.150 nan 0.000 0.499 44 K N 0.365 120.772 120.400 0.012 0.000 2.334 44 K HA 0.260 4.580 4.320 0.000 0.000 0.195 44 K C -0.670 175.939 176.600 0.016 0.000 1.045 44 K CA 0.402 56.697 56.287 0.012 0.000 1.004 44 K CB 0.266 32.771 32.500 0.008 0.000 0.837 44 K HN 0.535 nan 8.250 nan 0.000 0.510 45 L N 0.226 121.459 121.223 0.017 0.000 2.611 45 L HA 0.291 4.631 4.340 0.000 0.000 0.260 45 L C -1.845 175.038 176.870 0.021 0.000 0.924 45 L CA -0.649 54.205 54.840 0.023 0.000 0.901 45 L CB 2.107 44.175 42.059 0.014 0.000 1.369 45 L HN -0.312 nan 8.230 nan 0.000 0.415 46 V N 5.945 125.880 119.914 0.035 0.000 2.459 46 V HA 0.566 4.686 4.120 0.000 0.000 0.295 46 V C -0.010 176.076 176.094 -0.013 0.000 1.029 46 V CA -0.353 61.949 62.300 0.003 0.000 0.874 46 V CB 1.659 33.470 31.823 -0.019 0.000 0.985 46 V HN 0.617 nan 8.190 nan 0.000 0.438 47 I N 5.896 126.443 120.570 -0.039 0.000 2.378 47 I HA 0.514 4.684 4.170 0.000 0.000 0.291 47 I C -0.643 175.420 176.117 -0.090 0.000 0.992 47 I CA -0.359 60.908 61.300 -0.055 0.000 1.154 47 I CB 1.710 39.703 38.000 -0.013 0.000 1.315 47 I HN 0.430 nan 8.210 nan 0.000 0.448 48 I N 5.309 125.779 120.570 -0.167 0.000 2.433 48 I HA 0.518 4.688 4.170 0.000 0.000 0.292 48 I C 0.414 176.547 176.117 0.026 0.000 1.001 48 I CA -0.627 60.596 61.300 -0.128 0.000 1.119 48 I CB 1.920 39.746 38.000 -0.290 0.000 1.289 48 I HN 0.574 nan 8.210 nan 0.000 0.438 49 A N 4.790 127.641 122.820 0.053 0.000 2.371 49 A HA 0.282 4.602 4.320 0.000 0.000 0.257 49 A C 0.749 178.409 177.584 0.127 0.000 1.089 49 A CA -0.203 51.885 52.037 0.084 0.000 0.794 49 A CB 0.258 19.288 19.000 0.050 0.000 1.029 49 A HN 0.879 nan 8.150 nan 0.000 0.488 50 E N 0.344 120.612 120.200 0.114 0.000 2.442 50 E HA -0.069 4.281 4.350 0.000 0.000 0.195 50 E C -0.261 176.361 176.600 0.037 0.000 1.030 50 E CA 0.647 57.092 56.400 0.076 0.000 0.869 50 E CB 0.201 29.917 29.700 0.027 0.000 0.857 50 E HN 0.825 nan 8.360 nan 0.000 0.505 51 D N 0.577 121.000 120.400 0.037 0.000 2.587 51 D HA 0.025 4.665 4.640 0.000 0.000 0.233 51 D C 0.038 176.353 176.300 0.025 0.000 1.213 51 D CA -0.284 53.731 54.000 0.024 0.000 0.827 51 D CB -0.031 40.781 40.800 0.020 0.000 1.006 51 D HN -0.190 nan 8.370 nan 0.000 0.490 52 V N 0.470 120.403 119.914 0.032 0.000 2.508 52 V HA 0.241 4.362 4.120 0.000 0.000 0.281 52 V C 0.244 176.353 176.094 0.024 0.000 1.041 52 V CA -0.243 62.075 62.300 0.030 0.000 1.016 52 V CB 0.895 32.741 31.823 0.038 0.000 0.984 52 V HN 0.051 nan 8.190 nan 0.000 0.478 53 K N 4.073 124.485 120.400 0.019 0.000 2.541 53 K HA 0.507 4.827 4.320 0.000 0.000 0.250 53 K C -2.525 174.083 176.600 0.013 0.000 0.950 53 K CA -1.380 54.916 56.287 0.015 0.000 0.805 53 K CB 1.830 34.337 32.500 0.011 0.000 1.166 53 K HN 0.719 nan 8.250 nan 0.000 0.430 54 P HA 0.051 nan 4.420 nan 0.000 0.268 54 P C 0.954 178.267 177.300 0.021 0.000 1.204 54 P CA -0.282 62.826 63.100 0.013 0.000 0.768 54 P CB 0.805 32.510 31.700 0.008 0.000 0.842 55 E N 0.404 120.617 120.200 0.022 0.000 2.333 55 E HA -0.214 4.136 4.350 0.000 0.000 0.198 55 E C 1.127 177.753 176.600 0.044 0.000 1.007 55 E CA 1.125 57.545 56.400 0.033 0.000 0.845 55 E CB -0.974 28.743 29.700 0.028 0.000 0.766 55 E HN 0.573 nan 8.360 nan 0.000 0.507 56 E N 0.536 120.756 120.200 0.033 0.000 2.209 56 E HA -0.098 4.252 4.350 0.000 0.000 0.196 56 E C 2.014 178.649 176.600 0.058 0.000 0.993 56 E CA 1.134 57.555 56.400 0.035 0.000 0.819 56 E CB -0.550 29.155 29.700 0.009 0.000 0.745 56 E HN 0.415 nan 8.360 nan 0.000 0.477 57 V N 0.134 120.081 119.914 0.055 0.000 2.392 57 V HA -0.209 3.911 4.120 0.000 0.000 0.249 57 V C 1.959 178.154 176.094 0.168 0.000 1.059 57 V CA 1.866 64.209 62.300 0.071 0.000 1.051 57 V CB -0.426 31.427 31.823 0.049 0.000 0.658 57 V HN 0.370 nan 8.190 nan 0.000 0.455 58 V N -3.310 116.689 119.914 0.142 0.000 3.380 58 V HA 0.555 4.675 4.120 0.000 0.000 0.307 58 V C 1.941 178.065 176.094 0.050 0.000 1.434 58 V CA 0.480 62.838 62.300 0.097 0.000 1.075 58 V CB -0.149 31.681 31.823 0.012 0.000 0.954 58 V HN 0.249 nan 8.190 nan 0.000 0.444 59 A N 1.927 124.832 122.820 0.142 0.000 2.024 59 A HA -0.227 4.093 4.320 0.000 0.000 0.220 59 A C 2.136 179.797 177.584 0.128 0.000 1.164 59 A CA 2.189 54.296 52.037 0.117 0.000 0.643 59 A CB -0.925 18.129 19.000 0.091 0.000 0.806 59 A HN 0.954 nan 8.150 nan 0.000 0.451 60 H N -0.695 118.377 119.070 0.004 0.000 2.502 60 H HA 0.100 4.656 4.556 0.000 0.000 0.283 60 H C 1.779 177.130 175.328 0.038 0.000 1.015 60 H CA 1.058 57.106 56.048 -0.000 0.000 1.298 60 H CB -0.869 28.870 29.762 -0.039 0.000 1.411 60 H HN 0.438 nan 8.280 nan 0.000 0.556 61 L N 0.761 121.560 121.223 -0.706 0.000 2.012 61 L HA -0.099 4.241 4.340 0.000 0.000 0.210 61 L C -0.202 176.394 176.870 -0.457 0.000 1.073 61 L CA 1.542 56.035 54.840 -0.578 0.000 0.748 61 L CB -1.566 40.162 42.059 -0.552 0.000 0.891 61 L HN 0.307 nan 8.230 nan 0.000 0.431 62 P HA -0.198 nan 4.420 nan 0.000 0.216 62 P C 1.152 178.165 177.300 -0.478 0.000 1.153 62 P CA 1.570 64.153 63.100 -0.862 0.000 0.858 62 P CB -0.055 31.313 31.700 -0.553 0.000 0.789 63 Y N -1.396 118.776 120.300 -0.214 0.000 2.220 63 Y HA -0.074 4.476 4.550 0.000 0.000 0.291 63 Y C 2.252 178.111 175.900 -0.067 0.000 1.129 63 Y CA 0.566 58.617 58.100 -0.082 0.000 1.161 63 Y CB -1.423 37.017 38.460 -0.034 0.000 0.997 63 Y HN -0.135 nan 8.280 nan 0.000 0.522 64 L N -0.579 120.686 121.223 0.071 0.000 2.046 64 L HA -0.190 4.150 4.340 0.000 0.000 0.208 64 L C 2.095 178.967 176.870 0.004 0.000 1.077 64 L CA 1.584 56.444 54.840 0.034 0.000 0.747 64 L CB -0.960 41.108 42.059 0.014 0.000 0.896 64 L HN 0.307 nan 8.230 nan 0.000 0.432 65 C N -0.631 118.633 119.300 -0.060 0.000 2.446 65 C HA -0.094 4.366 4.460 0.000 0.000 0.277 65 C C 2.657 177.701 174.990 0.089 0.000 1.275 65 C CA 0.792 59.816 59.018 0.011 0.000 1.727 65 C CB -0.743 27.008 27.740 0.018 0.000 2.010 65 C HN 0.612 nan 8.230 nan 0.000 0.486 66 E N 1.301 121.559 120.200 0.096 0.000 2.077 66 E HA -0.173 4.177 4.350 0.000 0.000 0.193 66 E C 2.273 178.921 176.600 0.080 0.000 0.989 66 E CA 1.634 58.108 56.400 0.123 0.000 0.800 66 E CB -0.241 29.519 29.700 0.101 0.000 0.746 66 E HN 0.565 nan 8.360 nan 0.000 0.452 67 E N -0.338 119.904 120.200 0.070 0.000 2.268 67 E HA -0.090 4.260 4.350 0.000 0.000 0.195 67 E C 1.152 177.782 176.600 0.050 0.000 0.995 67 E CA 0.990 57.428 56.400 0.062 0.000 0.836 67 E CB -0.145 29.596 29.700 0.068 0.000 0.763 67 E HN 0.160 nan 8.360 nan 0.000 0.491 68 K N -1.377 119.052 120.400 0.050 0.000 2.355 68 K HA 0.247 4.567 4.320 0.000 0.000 0.198 68 K C 1.370 177.995 176.600 0.043 0.000 1.039 68 K CA 0.630 56.941 56.287 0.041 0.000 1.075 68 K CB 0.849 33.371 32.500 0.036 0.000 0.870 68 K HN 0.366 nan 8.250 nan 0.000 0.540 69 G N 2.348 111.181 108.800 0.054 0.000 2.176 69 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 69 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 69 G C 0.022 174.954 174.900 0.053 0.000 1.024 69 G CA 0.038 45.169 45.100 0.050 0.000 0.755 69 G HN 0.261 nan 8.290 nan 0.000 0.507 70 I N 0.821 121.436 120.570 0.074 0.000 2.359 70 I HA 0.310 4.480 4.170 0.000 0.000 0.294 70 I C -1.969 174.220 176.117 0.121 0.000 0.987 70 I CA -2.575 58.770 61.300 0.075 0.000 1.225 70 I CB 1.789 39.826 38.000 0.062 0.000 1.366 70 I HN -0.145 nan 8.210 nan 0.000 0.466 71 P HA 0.102 nan 4.420 nan 0.000 0.268 71 P C -1.527 175.836 177.300 0.105 0.000 1.205 71 P CA 0.265 63.386 63.100 0.035 0.000 0.771 71 P CB 0.254 31.950 31.700 -0.006 0.000 0.858 72 Y N 0.854 121.165 120.300 0.018 0.000 2.571 72 Y HA 0.863 5.413 4.550 0.000 0.000 0.341 72 Y C -1.221 174.698 175.900 0.032 0.000 1.076 72 Y CA -1.546 56.525 58.100 -0.049 0.000 1.029 72 Y CB 0.868 39.240 38.460 -0.147 0.000 1.308 72 Y HN 0.562 nan 8.280 nan 0.000 0.461 73 A N 1.357 124.201 122.820 0.040 0.000 2.567 73 A HA 0.856 5.176 4.320 0.000 0.000 0.289 73 A C -2.389 175.076 177.584 -0.197 0.000 1.177 73 A CA -1.006 51.084 52.037 0.089 0.000 0.694 73 A CB 1.158 20.271 19.000 0.188 0.000 1.292 73 A HN 0.755 nan 8.150 nan 0.000 0.425 74 Y N -1.250 119.109 120.300 0.100 0.000 2.570 74 Y HA 0.635 5.185 4.550 0.000 0.000 0.345 74 Y C 0.147 176.077 175.900 0.049 0.000 1.014 74 Y CA -0.815 57.306 58.100 0.035 0.000 1.063 74 Y CB 2.245 40.683 38.460 -0.036 0.000 1.272 74 Y HN 0.810 nan 8.280 nan 0.000 0.477 75 V N -1.189 118.843 119.914 0.195 0.000 2.876 75 V HA 0.835 4.955 4.120 0.000 0.000 0.312 75 V C 0.477 176.632 176.094 0.102 0.000 1.085 75 V CA -0.612 61.760 62.300 0.120 0.000 0.945 75 V CB 1.236 33.104 31.823 0.076 0.000 1.017 75 V HN 0.975 nan 8.190 nan 0.000 0.428 76 A N 3.092 125.955 122.820 0.072 0.000 1.873 76 A HA 0.020 4.340 4.320 0.000 0.000 0.218 76 A C 1.406 179.016 177.584 0.044 0.000 1.193 76 A CA 2.239 54.306 52.037 0.050 0.000 0.629 76 A CB -0.759 18.262 19.000 0.036 0.000 0.826 76 A HN 1.925 nan 8.150 nan 0.000 0.447 77 S N -1.598 114.126 115.700 0.039 0.000 2.513 77 S HA 0.497 4.967 4.470 0.000 0.000 0.299 77 S C 0.398 175.017 174.600 0.032 0.000 1.087 77 S CA -0.146 58.074 58.200 0.032 0.000 1.012 77 S CB 1.903 65.118 63.200 0.024 0.000 1.044 77 S HN 0.524 nan 8.310 nan 0.000 0.485 78 K N 1.232 121.649 120.400 0.028 0.000 2.217 78 K HA -0.038 4.282 4.320 0.000 0.000 0.202 78 K C 1.408 178.020 176.600 0.020 0.000 1.051 78 K CA 0.614 56.916 56.287 0.025 0.000 0.952 78 K CB -0.174 32.340 32.500 0.023 0.000 0.736 78 K HN 0.442 nan 8.250 nan 0.000 0.453 79 Q N 1.530 121.341 119.800 0.018 0.000 2.079 79 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 79 Q C 1.597 177.606 176.000 0.015 0.000 0.974 79 Q CA 1.576 57.388 55.803 0.015 0.000 0.840 79 Q CB -0.211 28.536 28.738 0.014 0.000 0.898 79 Q HN 0.470 nan 8.270 nan 0.000 0.430 80 D N 0.380 120.791 120.400 0.018 0.000 2.144 80 D HA -0.118 4.522 4.640 0.000 0.000 0.200 80 D C 2.006 178.317 176.300 0.018 0.000 0.978 80 D CA 0.428 54.438 54.000 0.018 0.000 0.833 80 D CB -0.094 40.719 40.800 0.021 0.000 0.961 80 D HN 0.096 nan 8.370 nan 0.000 0.470 81 L N 1.079 122.315 121.223 0.020 0.000 2.046 81 L HA 0.009 4.349 4.340 0.000 0.000 0.208 81 L C 2.184 179.062 176.870 0.014 0.000 1.077 81 L CA 1.934 56.785 54.840 0.018 0.000 0.747 81 L CB -0.982 41.089 42.059 0.020 0.000 0.896 81 L HN 0.034 nan 8.230 nan 0.000 0.432 82 G N -1.225 107.583 108.800 0.014 0.000 2.418 82 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 82 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 82 G C 1.744 176.650 174.900 0.010 0.000 1.158 82 G CA 0.971 46.078 45.100 0.011 0.000 0.771 82 G HN 0.350 nan 8.290 nan 0.000 0.545 83 K N 0.882 121.289 120.400 0.011 0.000 2.026 83 K HA 0.129 4.449 4.320 0.000 0.000 0.208 83 K C 2.992 179.597 176.600 0.009 0.000 1.048 83 K CA 1.646 57.938 56.287 0.010 0.000 0.929 83 K CB -0.953 31.553 32.500 0.010 0.000 0.713 83 K HN 0.446 nan 8.250 nan 0.000 0.439 84 A N 0.531 123.357 122.820 0.011 0.000 1.940 84 A HA 0.093 4.413 4.320 0.000 0.000 0.219 84 A C 2.450 180.039 177.584 0.009 0.000 1.176 84 A CA 1.992 54.036 52.037 0.010 0.000 0.631 84 A CB -0.998 18.010 19.000 0.012 0.000 0.814 84 A HN 0.771 nan 8.150 nan 0.000 0.446 85 A N -1.881 120.944 122.820 0.009 0.000 2.235 85 A HA 0.394 4.714 4.320 0.000 0.000 0.208 85 A C 1.781 179.369 177.584 0.007 0.000 1.172 85 A CA 1.239 53.280 52.037 0.007 0.000 0.786 85 A CB -1.014 17.990 19.000 0.007 0.000 0.804 85 A HN 1.926 nan 8.150 nan 0.000 0.479 86 G N -1.669 107.136 108.800 0.007 0.000 2.157 86 G HA2 -0.200 3.760 3.960 0.000 0.000 0.248 86 G HA3 -0.200 3.760 3.960 0.000 0.000 0.248 86 G C 0.081 174.984 174.900 0.006 0.000 0.979 86 G CA 0.310 45.413 45.100 0.006 0.000 0.650 86 G HN 0.436 nan 8.290 nan 0.000 0.529 87 L N -0.331 120.896 121.223 0.007 0.000 2.416 87 L HA 0.562 4.902 4.340 0.000 0.000 0.262 87 L C 1.398 178.272 176.870 0.007 0.000 1.093 87 L CA -0.668 54.176 54.840 0.006 0.000 0.801 87 L CB 1.138 43.201 42.059 0.007 0.000 1.191 87 L HN 0.027 nan 8.230 nan 0.000 0.459 88 E N -0.246 119.958 120.200 0.006 0.000 2.474 88 E HA 0.095 4.445 4.350 0.000 0.000 0.195 88 E C 0.150 176.754 176.600 0.006 0.000 1.039 88 E CA 0.029 56.432 56.400 0.006 0.000 0.881 88 E CB 0.655 30.358 29.700 0.005 0.000 0.970 88 E HN 0.482 nan 8.360 nan 0.000 0.486 89 V N -3.295 116.624 119.914 0.007 0.000 3.182 89 V HA 0.950 5.070 4.120 0.000 0.000 0.311 89 V C 0.265 176.365 176.094 0.009 0.000 1.221 89 V CA -1.161 61.143 62.300 0.008 0.000 1.060 89 V CB 1.230 33.057 31.823 0.007 0.000 1.164 89 V HN 0.133 nan 8.190 nan 0.000 0.466 90 A N 0.008 122.834 122.820 0.010 0.000 2.313 90 A HA 0.894 5.214 4.320 0.000 0.000 0.261 90 A C 0.257 177.848 177.584 0.012 0.000 1.090 90 A CA 0.004 52.048 52.037 0.012 0.000 0.807 90 A CB 0.420 19.428 19.000 0.013 0.000 1.055 90 A HN 2.449 nan 8.150 nan 0.000 0.492 91 A N -0.017 122.811 122.820 0.013 0.000 2.408 91 A HA 0.557 4.877 4.320 0.000 0.000 0.295 91 A C 0.731 178.324 177.584 0.015 0.000 1.040 91 A CA 0.208 52.253 52.037 0.013 0.000 0.707 91 A CB 0.803 19.809 19.000 0.010 0.000 1.235 91 A HN 1.828 nan 8.150 nan 0.000 0.418 92 S N 1.235 116.944 115.700 0.016 0.000 2.428 92 S HA 0.139 4.609 4.470 0.000 0.000 0.230 92 S C 0.765 175.370 174.600 0.008 0.000 1.014 92 S CA 1.197 59.409 58.200 0.019 0.000 0.957 92 S CB -0.450 62.765 63.200 0.025 0.000 0.784 92 S HN 2.051 nan 8.310 nan 0.000 0.499 93 S N -1.123 114.578 115.700 0.001 0.000 2.567 93 S HA 0.733 5.203 4.470 0.000 0.000 0.270 93 S C -1.288 173.305 174.600 -0.011 0.000 1.152 93 S CA -0.830 57.359 58.200 -0.018 0.000 0.835 93 S CB 1.782 64.959 63.200 -0.039 0.000 1.115 93 S HN 0.283 nan 8.310 nan 0.000 0.459 94 V N 0.322 120.226 119.914 -0.017 0.000 2.971 94 V HA 0.908 5.028 4.120 0.000 0.000 0.309 94 V C -0.526 175.561 176.094 -0.011 0.000 1.130 94 V CA -0.397 61.898 62.300 -0.008 0.000 0.964 94 V CB 1.988 33.810 31.823 -0.002 0.000 1.029 94 V HN 1.465 nan 8.190 nan 0.000 0.427 95 A N 4.480 127.297 122.820 -0.005 0.000 2.330 95 A HA 0.857 5.177 4.320 0.000 0.000 0.313 95 A C -0.831 176.755 177.584 0.002 0.000 1.124 95 A CA -0.506 51.529 52.037 -0.003 0.000 0.774 95 A CB 0.833 19.832 19.000 -0.002 0.000 1.198 95 A HN 0.755 nan 8.150 nan 0.000 0.465 96 I N 4.088 124.660 120.570 0.004 0.000 2.352 96 I HA 0.124 4.294 4.170 0.000 0.000 0.290 96 I C 0.378 176.498 176.117 0.006 0.000 1.036 96 I CA -0.378 60.925 61.300 0.005 0.000 1.336 96 I CB 0.982 38.985 38.000 0.005 0.000 1.407 96 I HN 0.604 nan 8.210 nan 0.000 0.497 97 I N 4.403 124.976 120.570 0.005 0.000 2.810 97 I HA 0.089 4.260 4.170 0.000 0.000 0.262 97 I C 0.751 176.871 176.117 0.005 0.000 1.131 97 I CA 0.968 62.271 61.300 0.006 0.000 1.453 97 I CB -0.503 37.500 38.000 0.005 0.000 1.161 97 I HN 0.567 nan 8.210 nan 0.000 0.444 98 N N 1.840 120.543 118.700 0.004 0.000 2.558 98 N HA 0.157 4.897 4.740 0.000 0.000 0.285 98 N C -0.927 174.584 175.510 0.003 0.000 1.112 98 N CA -0.112 52.940 53.050 0.004 0.000 0.857 98 N CB 1.714 40.203 38.487 0.003 0.000 1.376 98 N HN 0.008 nan 8.380 nan 0.000 0.526 99 E N 0.639 120.841 120.200 0.003 0.000 2.369 99 E HA 0.369 4.719 4.350 0.000 0.000 0.255 99 E C 1.359 177.960 176.600 0.002 0.000 1.172 99 E CA -0.610 55.792 56.400 0.003 0.000 0.932 99 E CB 0.316 30.017 29.700 0.002 0.000 1.040 99 E HN 0.487 nan 8.360 nan 0.000 0.454 100 G N -0.503 108.298 108.800 0.002 0.000 2.494 100 G HA2 -0.088 3.872 3.960 0.000 0.000 0.216 100 G HA3 -0.088 3.872 3.960 0.000 0.000 0.216 100 G C -0.264 174.637 174.900 0.001 0.000 1.140 100 G CA 0.431 45.532 45.100 0.002 0.000 0.801 100 G HN 0.509 nan 8.290 nan 0.000 0.536 101 D N -0.621 119.779 120.400 0.001 0.000 2.575 101 D HA 0.504 5.144 4.640 0.000 0.000 0.250 101 D C 1.154 177.453 176.300 -0.001 0.000 1.279 101 D CA -0.071 53.929 54.000 -0.000 0.000 0.925 101 D CB 1.746 42.545 40.800 -0.001 0.000 1.261 101 D HN -0.014 nan 8.370 nan 0.000 0.567 102 A N 3.721 126.540 122.820 -0.001 0.000 1.865 102 A HA -0.185 4.135 4.320 0.000 0.000 0.217 102 A C 2.021 179.603 177.584 -0.004 0.000 1.191 102 A CA 2.591 54.627 52.037 -0.002 0.000 0.623 102 A CB -0.939 18.060 19.000 -0.002 0.000 0.826 102 A HN 0.684 nan 8.150 nan 0.000 0.444 103 E N 0.198 120.396 120.200 -0.004 0.000 2.070 103 E HA -0.293 4.057 4.350 0.000 0.000 0.197 103 E C 1.793 178.390 176.600 -0.006 0.000 1.004 103 E CA 1.788 58.185 56.400 -0.005 0.000 0.805 103 E CB -0.957 28.740 29.700 -0.005 0.000 0.744 103 E HN 0.845 nan 8.360 nan 0.000 0.451 104 E N -0.484 119.713 120.200 -0.005 0.000 2.085 104 E HA -0.129 4.221 4.350 0.000 0.000 0.194 104 E C 2.312 178.909 176.600 -0.006 0.000 0.994 104 E CA 1.182 57.579 56.400 -0.005 0.000 0.801 104 E CB -0.218 29.480 29.700 -0.003 0.000 0.743 104 E HN 0.414 nan 8.360 nan 0.000 0.453 105 L N 1.820 123.040 121.223 -0.005 0.000 2.012 105 L HA -0.215 4.125 4.340 0.000 0.000 0.210 105 L C 2.382 179.246 176.870 -0.009 0.000 1.073 105 L CA 1.891 56.728 54.840 -0.005 0.000 0.748 105 L CB -0.295 41.762 42.059 -0.003 0.000 0.891 105 L HN -0.071 nan 8.230 nan 0.000 0.431 106 K N -1.128 119.266 120.400 -0.010 0.000 2.063 106 K HA -0.173 4.147 4.320 0.000 0.000 0.208 106 K C 1.857 178.447 176.600 -0.018 0.000 1.048 106 K CA 1.949 58.228 56.287 -0.013 0.000 0.928 106 K CB -0.127 32.367 32.500 -0.011 0.000 0.713 106 K HN 0.308 nan 8.250 nan 0.000 0.442 107 V N 1.287 121.191 119.914 -0.016 0.000 2.358 107 V HA -0.223 3.897 4.120 0.000 0.000 0.246 107 V C 2.218 178.299 176.094 -0.022 0.000 1.047 107 V CA 1.393 63.682 62.300 -0.018 0.000 1.035 107 V CB -0.363 31.452 31.823 -0.014 0.000 0.658 107 V HN 0.350 nan 8.190 nan 0.000 0.452 108 L N -0.099 121.113 121.223 -0.018 0.000 2.056 108 L HA -0.051 4.289 4.340 0.000 0.000 0.207 108 L C 2.150 179.002 176.870 -0.030 0.000 1.078 108 L CA 1.781 56.610 54.840 -0.019 0.000 0.749 108 L CB -0.471 41.582 42.059 -0.010 0.000 0.901 108 L HN 0.203 nan 8.230 nan 0.000 0.433 109 I N -0.065 120.487 120.570 -0.029 0.000 2.361 109 I HA -0.277 3.893 4.170 0.000 0.000 0.251 109 I C 2.831 178.912 176.117 -0.060 0.000 1.133 109 I CA 1.381 62.656 61.300 -0.041 0.000 1.413 109 I CB -0.884 37.098 38.000 -0.030 0.000 1.073 109 I HN 0.491 nan 8.210 nan 0.000 0.424 110 E N 1.751 121.920 120.200 -0.051 0.000 2.028 110 E HA -0.251 4.099 4.350 0.000 0.000 0.191 110 E C 2.106 178.660 176.600 -0.077 0.000 0.988 110 E CA 1.511 57.876 56.400 -0.059 0.000 0.799 110 E CB -0.633 nan 29.700 nan 0.000 0.755 110 E HN 0.507 nan 8.360 nan 0.000 0.447 111 K N -0.076 120.284 120.400 -0.066 0.000 2.113 111 K HA -0.099 4.221 4.320 0.000 0.000 0.208 111 K C 2.329 178.860 176.600 -0.116 0.000 1.047 111 K CA 1.457 57.699 56.287 -0.075 0.000 0.928 111 K CB -0.304 32.166 32.500 -0.050 0.000 0.716 111 K HN 0.283 nan 8.250 nan 0.000 0.446 112 V N 1.777 121.617 119.914 -0.123 0.000 2.379 112 V HA -0.203 3.917 4.120 0.000 0.000 0.245 112 V C 1.569 177.473 176.094 -0.317 0.000 1.044 112 V CA 1.650 63.831 62.300 -0.198 0.000 1.036 112 V CB -0.580 31.171 31.823 -0.120 0.000 0.664 112 V HN 0.375 nan 8.190 nan 0.000 0.453 113 N N 0.491 119.058 118.700 -0.223 0.000 2.443 113 N HA -0.127 4.613 4.740 0.000 0.000 0.184 113 N C 1.670 177.048 175.510 -0.220 0.000 1.037 113 N CA 1.307 54.224 53.050 -0.222 0.000 0.896 113 N CB 0.041 38.446 38.487 -0.136 0.000 0.959 113 N HN 0.579 nan 8.380 nan 0.000 0.442 114 V N -1.937 117.857 119.914 -0.200 0.000 3.174 114 V HA 0.086 4.206 4.120 0.000 0.000 0.254 114 V C 1.675 177.642 176.094 -0.211 0.000 1.120 114 V CA 0.729 62.930 62.300 -0.165 0.000 1.114 114 V CB -0.447 31.307 31.823 -0.114 0.000 0.756 114 V HN 0.172 nan 8.190 nan 0.000 0.467 115 L N 0.739 121.778 121.223 -0.307 0.000 2.395 115 L HA 0.181 4.521 4.340 0.000 0.000 0.218 115 L C 1.904 178.459 176.870 -0.525 0.000 1.130 115 L CA 1.135 55.759 54.840 -0.361 0.000 0.826 115 L CB -0.928 40.898 42.059 -0.389 0.000 0.941 115 L HN 0.533 nan 8.230 nan 0.000 0.451 116 K N 0.000 120.016 120.400 -0.640 0.000 2.780 116 K HA 0.000 4.320 4.320 0.000 0.000 0.191 116 K CA 0.000 55.974 56.287 -0.522 0.000 0.838 116 K CB 0.000 32.188 32.500 -0.519 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543