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 3ofq_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 E N 0.012 120.223 120.200 0.018 0.000 3.760 2 E HA 0.230 4.580 4.350 0.000 0.000 0.260 2 E C -0.847 175.763 176.600 0.016 0.000 1.261 2 E CA 0.968 57.380 56.400 0.020 0.000 1.765 2 E CB 0.152 29.866 29.700 0.024 0.000 1.932 2 E HN 0.819 nan 8.360 nan 0.000 0.787 3 T N 2.105 116.668 114.554 0.015 0.000 1.726 3 T HA -0.162 4.188 4.350 0.000 0.000 0.622 3 T C -0.107 174.595 174.700 0.004 0.000 0.932 3 T CA 1.014 63.120 62.100 0.011 0.000 3.307 3 T CB -1.339 67.538 68.868 0.014 0.000 1.917 3 T HN 0.355 nan 8.240 nan 0.000 0.408 4 I N 0.376 120.945 120.570 -0.002 0.000 3.217 4 I HA 1.008 5.178 4.170 0.000 0.000 0.308 4 I C -0.233 175.869 176.117 -0.024 0.000 1.091 4 I CA -0.910 60.381 61.300 -0.016 0.000 1.013 4 I CB 2.178 40.169 38.000 -0.014 0.000 1.250 4 I HN 0.884 nan 8.210 nan 0.000 0.496 5 A N 1.974 124.770 122.820 -0.040 0.000 2.594 5 A HA 0.769 5.089 4.320 0.000 0.000 0.296 5 A C -1.469 176.089 177.584 -0.042 0.000 1.056 5 A CA -0.749 51.266 52.037 -0.037 0.000 0.693 5 A CB 1.163 20.145 19.000 -0.031 0.000 1.278 5 A HN 0.947 nan 8.150 nan 0.000 0.408 6 K N 0.863 121.249 120.400 -0.023 0.000 2.533 6 K HA 0.714 5.034 4.320 0.000 0.000 0.272 6 K C -1.476 175.167 176.600 0.071 0.000 0.985 6 K CA -0.947 55.345 56.287 0.008 0.000 0.876 6 K CB 1.797 34.294 32.500 -0.005 0.000 1.452 6 K HN 0.640 nan 8.250 nan 0.000 0.439 7 H N 1.503 120.585 119.070 0.020 0.000 2.762 7 H HA 0.400 4.956 4.556 0.000 0.000 0.310 7 H C -1.208 174.215 175.328 0.157 0.000 1.004 7 H CA -0.704 55.377 56.048 0.054 0.000 1.267 7 H CB 0.844 30.625 29.762 0.032 0.000 1.437 7 H HN 0.562 nan 8.280 nan 0.000 0.498 8 R N 2.944 123.758 120.500 0.522 0.000 2.474 8 R HA 0.278 4.618 4.340 0.000 0.000 0.295 8 R C -0.054 176.681 176.300 0.725 0.000 0.980 8 R CA -0.665 55.879 56.100 0.740 0.000 0.934 8 R CB 1.052 31.570 30.300 0.364 0.000 1.101 8 R HN 0.819 nan 8.270 nan 0.000 0.469 9 H N -0.351 118.884 119.070 0.274 0.000 4.251 9 H HA -0.164 4.392 4.556 -0.000 0.000 0.125 9 H C -0.123 175.183 175.328 -0.037 0.000 0.689 9 H CA 0.406 56.500 56.048 0.076 0.000 1.244 9 H CB -1.510 28.348 29.762 0.161 0.000 0.672 9 H HN 0.847 nan 8.280 nan 0.000 0.576 10 A N 1.983 124.797 122.820 -0.011 0.000 2.591 10 A HA -0.091 4.229 4.320 0.000 0.000 0.265 10 A C 0.906 178.357 177.584 -0.221 0.000 0.946 10 A CA 0.742 52.497 52.037 -0.469 0.000 0.928 10 A CB 0.127 18.684 19.000 -0.738 0.000 0.816 10 A HN 0.328 nan 8.150 nan 0.000 0.466 11 R N 2.606 123.023 120.500 -0.138 0.000 4.792 11 R HA 0.213 4.553 4.340 0.000 0.000 0.205 11 R C 0.334 176.582 176.300 -0.087 0.000 1.875 11 R CA 0.483 56.539 56.100 -0.072 0.000 1.588 11 R CB -0.662 29.630 30.300 -0.013 0.000 1.401 11 R HN 0.721 nan 8.270 nan 0.000 0.834 12 S N -0.628 115.002 115.700 -0.117 0.000 3.516 12 S HA 0.540 5.010 4.470 0.000 0.000 0.288 12 S C -0.852 173.698 174.600 -0.084 0.000 1.051 12 S CA -0.379 57.768 58.200 -0.090 0.000 1.109 12 S CB 1.164 64.308 63.200 -0.094 0.000 1.338 12 S HN 0.371 nan 8.310 nan 0.000 0.743 13 S N 0.381 116.040 115.700 -0.069 0.000 2.557 13 S HA 0.741 5.211 4.470 0.000 0.000 0.291 13 S C 0.732 175.302 174.600 -0.051 0.000 1.116 13 S CA -0.105 58.059 58.200 -0.059 0.000 0.992 13 S CB 1.211 64.385 63.200 -0.042 0.000 1.028 13 S HN 1.044 nan 8.310 nan 0.000 0.484 14 A N 2.684 125.475 122.820 -0.049 0.000 1.882 14 A HA -0.304 4.016 4.320 0.000 0.000 0.220 14 A C 2.142 179.716 177.584 -0.015 0.000 1.253 14 A CA 2.456 54.476 52.037 -0.029 0.000 0.664 14 A CB -1.548 17.443 19.000 -0.015 0.000 0.838 14 A HN 1.033 nan 8.150 nan 0.000 0.460 15 Q N -0.586 119.206 119.800 -0.012 0.000 2.173 15 Q HA -0.283 4.057 4.340 0.000 0.000 0.208 15 Q C 2.014 178.009 176.000 -0.008 0.000 0.989 15 Q CA 2.305 58.105 55.803 -0.006 0.000 0.872 15 Q CB -0.146 28.587 28.738 -0.007 0.000 0.909 15 Q HN 0.749 nan 8.270 nan 0.000 0.420 16 K N -0.781 119.609 120.400 -0.016 0.000 2.098 16 K HA -0.032 4.288 4.320 0.000 0.000 0.203 16 K C 2.075 178.665 176.600 -0.018 0.000 1.051 16 K CA 1.145 57.422 56.287 -0.017 0.000 0.957 16 K CB 0.241 32.727 32.500 -0.023 0.000 0.738 16 K HN 0.063 nan 8.250 nan 0.000 0.447 17 V N 1.248 121.147 119.914 -0.026 0.000 2.323 17 V HA -0.186 3.934 4.120 0.000 0.000 0.244 17 V C 2.285 178.373 176.094 -0.010 0.000 1.041 17 V CA 1.489 63.773 62.300 -0.026 0.000 1.025 17 V CB -0.498 31.299 31.823 -0.044 0.000 0.656 17 V HN 0.275 nan 8.190 nan 0.000 0.451 18 R N -0.289 120.209 120.500 -0.003 0.000 2.153 18 R HA -0.254 4.086 4.340 0.000 0.000 0.252 18 R C 2.209 178.516 176.300 0.012 0.000 1.158 18 R CA 1.949 58.057 56.100 0.013 0.000 0.975 18 R CB -0.403 29.908 30.300 0.018 0.000 0.871 18 R HN 0.453 nan 8.270 nan 0.000 0.450 19 L N -0.441 120.784 121.223 0.005 0.000 2.027 19 L HA -0.103 4.237 4.340 0.000 0.000 0.206 19 L C 2.106 178.980 176.870 0.007 0.000 1.074 19 L CA 1.470 56.314 54.840 0.006 0.000 0.745 19 L CB -0.301 41.759 42.059 0.002 0.000 0.898 19 L HN 0.063 nan 8.230 nan 0.000 0.433 20 V N -0.852 119.065 119.914 0.004 0.000 3.406 20 V HA 0.054 4.174 4.120 0.000 0.000 0.263 20 V C 2.368 178.466 176.094 0.007 0.000 1.172 20 V CA 0.966 63.270 62.300 0.006 0.000 1.140 20 V CB 0.091 31.915 31.823 0.002 0.000 0.784 20 V HN 0.519 nan 8.190 nan 0.000 0.467 21 A N 0.023 122.846 122.820 0.006 0.000 1.902 21 A HA -0.235 4.085 4.320 0.000 0.000 0.217 21 A C 1.728 179.322 177.584 0.016 0.000 1.181 21 A CA 2.154 54.195 52.037 0.007 0.000 0.623 21 A CB -0.614 18.392 19.000 0.009 0.000 0.818 21 A HN 0.581 nan 8.150 nan 0.000 0.443 22 D N -0.532 119.881 120.400 0.020 0.000 2.378 22 D HA -0.016 4.624 4.640 0.000 0.000 0.222 22 D C 1.534 177.846 176.300 0.020 0.000 0.980 22 D CA 0.184 54.199 54.000 0.024 0.000 0.907 22 D CB -0.056 40.758 40.800 0.023 0.000 0.899 22 D HN 0.413 nan 8.370 nan 0.000 0.527 23 L N 0.291 121.524 121.223 0.017 0.000 2.179 23 L HA 0.061 4.401 4.340 0.000 0.000 0.208 23 L C 1.234 178.114 176.870 0.018 0.000 1.096 23 L CA 0.941 55.792 54.840 0.017 0.000 0.779 23 L CB 0.135 42.205 42.059 0.017 0.000 0.922 23 L HN 0.105 nan 8.230 nan 0.000 0.443 24 I N -3.071 117.508 120.570 0.016 0.000 3.856 24 I HA 0.194 4.364 4.170 0.000 0.000 0.330 24 I C 0.759 176.885 176.117 0.016 0.000 1.546 24 I CA -0.547 60.763 61.300 0.016 0.000 1.132 24 I CB -0.085 37.922 38.000 0.012 0.000 1.157 24 I HN 0.008 nan 8.210 nan 0.000 0.440 25 R N 2.166 122.678 120.500 0.020 0.000 2.449 25 R HA 0.366 4.706 4.340 0.000 0.000 0.296 25 R C 1.294 177.608 176.300 0.024 0.000 1.047 25 R CA 1.409 57.524 56.100 0.025 0.000 1.018 25 R CB 0.357 30.677 30.300 0.034 0.000 0.962 25 R HN 0.539 nan 8.270 nan 0.000 0.428 26 G N 3.538 112.353 108.800 0.025 0.000 2.990 26 G HA2 -0.294 3.666 3.960 0.000 0.000 0.225 26 G HA3 -0.294 3.666 3.960 0.000 0.000 0.225 26 G C -0.323 174.588 174.900 0.019 0.000 1.304 26 G CA 0.169 45.283 45.100 0.023 0.000 0.816 26 G HN 0.565 nan 8.290 nan 0.000 0.528 27 K N 2.649 123.060 120.400 0.018 0.000 2.453 27 K HA 0.180 4.500 4.320 0.000 0.000 0.280 27 K C 1.514 178.123 176.600 0.016 0.000 1.045 27 K CA 0.508 56.804 56.287 0.016 0.000 1.059 27 K CB 0.587 33.097 32.500 0.017 0.000 0.901 27 K HN 0.683 nan 8.250 nan 0.000 0.475 28 K N 0.427 120.835 120.400 0.015 0.000 2.604 28 K HA -0.289 4.031 4.320 0.000 0.000 0.100 28 K C 1.238 177.846 176.600 0.014 0.000 0.686 28 K CA 1.897 58.192 56.287 0.014 0.000 0.838 28 K CB -0.358 32.151 32.500 0.014 0.000 0.264 28 K HN 0.387 nan 8.250 nan 0.000 1.066 29 V N -2.234 117.689 119.914 0.014 0.000 3.113 29 V HA -0.039 4.081 4.120 0.000 0.000 0.252 29 V C 1.178 177.281 176.094 0.016 0.000 1.681 29 V CA 0.669 62.977 62.300 0.013 0.000 1.042 29 V CB 1.122 32.951 31.823 0.011 0.000 0.922 29 V HN 0.531 nan 8.190 nan 0.000 0.407 30 S N -0.299 115.411 115.700 0.018 0.000 2.501 30 S HA 0.003 4.473 4.470 0.000 0.000 0.220 30 S C 1.613 176.229 174.600 0.028 0.000 0.997 30 S CA 0.638 58.851 58.200 0.021 0.000 0.919 30 S CB 0.200 63.411 63.200 0.018 0.000 0.778 30 S HN 0.416 nan 8.310 nan 0.000 0.523 31 Q N 1.103 120.919 119.800 0.026 0.000 2.274 31 Q HA 0.309 4.649 4.340 0.000 0.000 0.198 31 Q C 0.859 176.880 176.000 0.036 0.000 0.955 31 Q CA 0.301 56.123 55.803 0.032 0.000 0.859 31 Q CB -0.210 28.542 28.738 0.024 0.000 0.956 31 Q HN 0.442 nan 8.270 nan 0.000 0.516 32 A N 1.446 124.282 122.820 0.027 0.000 2.535 32 A HA 0.264 4.584 4.320 0.000 0.000 0.290 32 A C 0.465 178.063 177.584 0.023 0.000 1.270 32 A CA 0.520 52.572 52.037 0.025 0.000 0.937 32 A CB -0.552 18.459 19.000 0.018 0.000 1.096 32 A HN 0.455 nan 8.150 nan 0.000 0.534 33 L N 0.594 121.835 121.223 0.029 0.000 1.429 33 L HA -0.091 4.249 4.340 0.000 0.000 0.388 33 L C 1.036 177.927 176.870 0.035 0.000 1.143 33 L CA 1.047 55.900 54.840 0.021 0.000 2.177 33 L CB -0.604 41.465 42.059 0.018 0.000 1.749 33 L HN 0.484 nan 8.230 nan 0.000 0.563 34 D N 0.842 121.283 120.400 0.069 0.000 2.224 34 D HA 0.124 4.764 4.640 0.000 0.000 0.205 34 D C 1.928 178.349 176.300 0.202 0.000 0.965 34 D CA 1.731 55.818 54.000 0.145 0.000 0.852 34 D CB 0.010 40.898 40.800 0.146 0.000 0.947 34 D HN 0.664 nan 8.370 nan 0.000 0.494 35 I N -1.799 118.842 120.570 0.119 0.000 3.176 35 I HA -0.092 4.078 4.170 0.000 0.000 0.275 35 I C 1.056 177.230 176.117 0.096 0.000 1.298 35 I CA 0.497 61.864 61.300 0.111 0.000 1.445 35 I CB -0.084 37.954 38.000 0.062 0.000 1.075 35 I HN -0.090 nan 8.210 nan 0.000 0.482 36 L N 0.439 121.699 121.223 0.060 0.000 2.467 36 L HA 0.117 4.457 4.340 0.000 0.000 0.213 36 L C 2.343 179.175 176.870 -0.062 0.000 1.053 36 L CA 1.012 55.857 54.840 0.009 0.000 0.847 36 L CB -1.688 40.367 42.059 -0.006 0.000 1.075 36 L HN 0.135 nan 8.230 nan 0.000 0.479 37 T N 0.076 114.541 114.554 -0.148 0.000 3.052 37 T HA -0.160 4.190 4.350 0.000 0.000 0.270 37 T C -0.026 174.214 174.700 -0.766 0.000 1.147 37 T CA 1.210 63.035 62.100 -0.458 0.000 1.089 37 T CB -0.495 68.010 68.868 -0.604 0.000 0.875 37 T HN 0.192 nan 8.240 nan 0.000 0.541 38 Y N 0.545 120.846 120.300 0.002 0.000 2.544 38 Y HA 0.355 4.905 4.550 -0.000 0.000 0.347 38 Y C 0.811 176.711 175.900 0.001 0.000 1.089 38 Y CA -1.000 57.101 58.100 0.002 0.000 1.230 38 Y CB 0.631 39.092 38.460 0.002 0.000 1.101 38 Y HN 0.056 nan 8.280 nan 0.000 0.641 39 T N -1.773 112.826 114.554 0.076 0.000 3.212 39 T HA 0.254 4.604 4.350 0.000 0.000 0.157 39 T C 0.595 175.316 174.700 0.035 0.000 0.908 39 T CA 0.648 62.779 62.100 0.052 0.000 0.954 39 T CB 0.481 69.364 68.868 0.026 0.000 1.709 39 T HN 0.431 nan 8.240 nan 0.000 0.335 40 N N -1.565 117.144 118.700 0.015 0.000 2.466 40 N HA -0.055 4.685 4.740 0.000 0.000 0.294 40 N C -0.578 174.933 175.510 0.001 0.000 1.515 40 N CA -0.215 52.841 53.050 0.010 0.000 2.960 40 N CB -0.369 38.127 38.487 0.015 0.000 1.729 40 N HN 0.070 nan 8.380 nan 0.000 1.146 41 K N 2.002 122.402 120.400 0.000 0.000 2.448 41 K HA 0.072 4.392 4.320 0.000 0.000 0.278 41 K C 0.832 177.426 176.600 -0.010 0.000 1.009 41 K CA 0.053 56.337 56.287 -0.005 0.000 0.995 41 K CB 0.855 33.352 32.500 -0.005 0.000 0.917 41 K HN 0.329 nan 8.250 nan 0.000 0.481 42 K N 2.264 122.656 120.400 -0.012 0.000 2.163 42 K HA -0.317 4.003 4.320 0.000 0.000 0.210 42 K C 1.710 178.300 176.600 -0.016 0.000 1.048 42 K CA 1.949 58.227 56.287 -0.015 0.000 0.928 42 K CB -0.033 32.456 32.500 -0.019 0.000 0.716 42 K HN 0.686 nan 8.250 nan 0.000 0.459 43 A N 0.845 123.654 122.820 -0.018 0.000 1.903 43 A HA -0.258 4.062 4.320 0.000 0.000 0.219 43 A C 2.306 179.883 177.584 -0.012 0.000 1.191 43 A CA 2.334 54.361 52.037 -0.017 0.000 0.638 43 A CB -1.036 17.955 19.000 -0.015 0.000 0.823 43 A HN 0.516 nan 8.150 nan 0.000 0.451 44 A N -0.688 122.125 122.820 -0.012 0.000 1.954 44 A HA -0.118 4.202 4.320 0.000 0.000 0.222 44 A C 1.624 179.196 177.584 -0.020 0.000 1.199 44 A CA 2.497 54.524 52.037 -0.017 0.000 0.657 44 A CB -1.112 17.874 19.000 -0.024 0.000 0.823 44 A HN 1.346 nan 8.150 nan 0.000 0.463 45 V N -4.151 115.754 119.914 -0.016 0.000 2.778 45 V HA 0.458 4.578 4.120 0.000 0.000 0.356 45 V C 0.784 176.885 176.094 0.011 0.000 1.283 45 V CA -0.266 62.029 62.300 -0.008 0.000 1.247 45 V CB 0.298 32.111 31.823 -0.017 0.000 1.408 45 V HN 0.333 nan 8.190 nan 0.000 0.620 46 L N 1.407 122.638 121.223 0.013 0.000 2.519 46 L HA 0.348 4.688 4.340 0.000 0.000 0.194 46 L C 2.115 179.019 176.870 0.057 0.000 1.072 46 L CA 2.347 57.206 54.840 0.032 0.000 0.845 46 L CB 1.012 43.059 42.059 -0.021 0.000 1.138 46 L HN 0.415 nan 8.230 nan 0.000 0.487 47 V N -2.364 117.562 119.914 0.020 0.000 3.647 47 V HA 0.079 4.199 4.120 0.000 0.000 0.279 47 V C 2.001 178.103 176.094 0.013 0.000 1.314 47 V CA 0.895 63.207 62.300 0.020 0.000 1.125 47 V CB -0.232 31.588 31.823 -0.004 0.000 0.907 47 V HN 0.412 nan 8.190 nan 0.000 0.434 48 K N 1.082 121.488 120.400 0.010 0.000 2.141 48 K HA 0.018 4.338 4.320 0.000 0.000 0.202 48 K C 2.219 178.820 176.600 0.001 0.000 1.045 48 K CA 0.869 57.156 56.287 -0.000 0.000 0.971 48 K CB -0.148 32.346 32.500 -0.011 0.000 0.795 48 K HN 0.441 nan 8.250 nan 0.000 0.459 49 K N 0.965 121.371 120.400 0.009 0.000 2.173 49 K HA -0.157 4.163 4.320 0.000 0.000 0.207 49 K C 1.679 178.280 176.600 0.002 0.000 1.046 49 K CA 1.610 57.900 56.287 0.006 0.000 0.929 49 K CB -0.033 32.479 32.500 0.020 0.000 0.720 49 K HN 0.023 nan 8.250 nan 0.000 0.453 50 V N 1.454 121.379 119.914 0.018 0.000 2.238 50 V HA -0.265 3.855 4.120 0.000 0.000 0.235 50 V C 2.281 178.371 176.094 -0.006 0.000 1.037 50 V CA 1.662 63.967 62.300 0.009 0.000 0.991 50 V CB -0.803 31.036 31.823 0.028 0.000 0.638 50 V HN 0.385 nan 8.190 nan 0.000 0.457 51 L N 0.480 121.700 121.223 -0.006 0.000 2.064 51 L HA -0.275 4.065 4.340 0.000 0.000 0.216 51 L C 2.396 179.261 176.870 -0.008 0.000 1.077 51 L CA 2.125 56.959 54.840 -0.010 0.000 0.766 51 L CB -1.078 40.976 42.059 -0.008 0.000 0.890 51 L HN 0.469 nan 8.230 nan 0.000 0.435 52 E N -1.094 119.101 120.200 -0.007 0.000 2.097 52 E HA -0.272 4.078 4.350 0.000 0.000 0.196 52 E C 2.258 178.853 176.600 -0.010 0.000 1.000 52 E CA 1.532 57.927 56.400 -0.008 0.000 0.804 52 E CB -0.279 29.415 29.700 -0.010 0.000 0.740 52 E HN 0.662 nan 8.360 nan 0.000 0.454 53 S N 0.326 116.017 115.700 -0.015 0.000 2.383 53 S HA -0.183 4.287 4.470 0.000 0.000 0.229 53 S C 2.042 176.631 174.600 -0.018 0.000 1.030 53 S CA 1.197 59.384 58.200 -0.022 0.000 1.002 53 S CB -0.098 63.083 63.200 -0.032 0.000 0.829 53 S HN 0.329 nan 8.310 nan 0.000 0.467 54 A N 1.513 124.324 122.820 -0.015 0.000 1.845 54 A HA -0.008 4.312 4.320 0.000 0.000 0.215 54 A C 2.022 179.605 177.584 -0.002 0.000 1.195 54 A CA 1.723 53.753 52.037 -0.011 0.000 0.616 54 A CB -1.056 17.936 19.000 -0.013 0.000 0.832 54 A HN 0.549 nan 8.150 nan 0.000 0.443 55 I N 0.463 121.034 120.570 0.001 0.000 2.290 55 I HA -0.344 3.826 4.170 0.000 0.000 0.253 55 I C 2.740 178.865 176.117 0.014 0.000 1.112 55 I CA 1.527 62.831 61.300 0.007 0.000 1.377 55 I CB -0.430 37.574 38.000 0.006 0.000 1.060 55 I HN 0.348 nan 8.210 nan 0.000 0.428 56 A N -0.218 122.607 122.820 0.008 0.000 1.968 56 A HA -0.154 4.166 4.320 0.000 0.000 0.217 56 A C 2.080 179.680 177.584 0.025 0.000 1.169 56 A CA 1.803 53.849 52.037 0.014 0.000 0.638 56 A CB -0.847 18.148 19.000 -0.007 0.000 0.812 56 A HN 0.569 nan 8.150 nan 0.000 0.446 57 N N -0.305 118.402 118.700 0.012 0.000 2.446 57 N HA 0.136 4.876 4.740 0.000 0.000 0.179 57 N C 1.651 177.186 175.510 0.042 0.000 1.054 57 N CA 0.597 53.661 53.050 0.023 0.000 0.905 57 N CB -0.042 38.446 38.487 0.002 0.000 0.973 57 N HN 0.476 nan 8.380 nan 0.000 0.448 58 A N 0.931 123.770 122.820 0.032 0.000 1.975 58 A HA -0.019 4.301 4.320 0.000 0.000 0.215 58 A C 1.947 179.552 177.584 0.035 0.000 1.170 58 A CA 0.846 52.901 52.037 0.029 0.000 0.656 58 A CB 0.089 19.099 19.000 0.018 0.000 0.821 58 A HN 0.098 nan 8.150 nan 0.000 0.449 59 E N -0.667 119.561 120.200 0.046 0.000 2.022 59 E HA -0.110 4.240 4.350 0.000 0.000 0.190 59 E C 1.987 178.625 176.600 0.063 0.000 0.973 59 E CA 1.026 57.454 56.400 0.046 0.000 0.816 59 E CB -0.845 28.882 29.700 0.046 0.000 0.781 59 E HN 0.741 nan 8.360 nan 0.000 0.456 60 H N 1.664 120.731 119.070 -0.005 0.000 2.290 60 H HA -0.067 4.489 4.556 0.000 0.000 0.298 60 H C 0.932 176.258 175.328 -0.005 0.000 1.087 60 H CA 1.326 57.370 56.048 -0.005 0.000 1.291 60 H CB 0.132 29.890 29.762 -0.007 0.000 1.369 60 H HN -0.007 nan 8.280 nan 0.000 0.492 61 N N 1.456 120.304 118.700 0.246 0.000 2.307 61 N HA -0.063 4.677 4.740 0.000 0.000 0.278 61 N C 0.030 175.566 175.510 0.043 0.000 1.313 61 N CA 0.305 53.446 53.050 0.151 0.000 0.938 61 N CB -0.494 38.075 38.487 0.136 0.000 1.057 61 N HN 0.431 nan 8.380 nan 0.000 0.479 62 D N -0.319 120.103 120.400 0.036 0.000 2.425 62 D HA 0.370 5.010 4.640 0.000 0.000 0.247 62 D C 0.449 176.759 176.300 0.016 0.000 1.147 62 D CA 0.057 54.066 54.000 0.016 0.000 0.879 62 D CB 0.278 41.087 40.800 0.016 0.000 1.179 62 D HN 0.606 nan 8.370 nan 0.000 0.456 63 G N 0.017 108.821 108.800 0.007 0.000 2.764 63 G HA2 0.481 4.441 3.960 0.000 0.000 0.678 63 G HA3 0.481 4.441 3.960 0.000 0.000 0.678 63 G C -0.757 174.146 174.900 0.005 0.000 1.341 63 G CA -0.180 44.925 45.100 0.008 0.000 0.836 63 G HN 0.825 nan 8.290 nan 0.000 0.632 64 A N 1.296 124.118 122.820 0.003 0.000 3.596 64 A HA 0.835 5.155 4.320 0.000 0.000 0.189 64 A C 0.451 178.038 177.584 0.004 0.000 1.478 64 A CA 0.466 52.504 52.037 0.001 0.000 1.680 64 A CB -0.328 18.671 19.000 -0.001 0.000 1.562 64 A HN 0.989 nan 8.150 nan 0.000 0.575 65 D N 1.566 121.968 120.400 0.004 0.000 2.819 65 D HA -0.007 4.633 4.640 0.000 0.000 0.236 65 D C 1.407 177.712 176.300 0.007 0.000 1.181 65 D CA 0.557 54.560 54.000 0.005 0.000 0.855 65 D CB 0.199 41.002 40.800 0.004 0.000 1.146 65 D HN 0.421 nan 8.370 nan 0.000 0.540 66 I N -0.155 120.420 120.570 0.008 0.000 3.083 66 I HA -0.132 4.038 4.170 0.000 0.000 0.273 66 I C 0.495 176.618 176.117 0.009 0.000 1.297 66 I CA 0.918 62.224 61.300 0.010 0.000 1.452 66 I CB -0.407 37.599 38.000 0.010 0.000 1.078 66 I HN 0.087 nan 8.210 nan 0.000 0.484 67 D N 2.439 122.844 120.400 0.009 0.000 2.392 67 D HA -0.060 4.580 4.640 0.000 0.000 0.228 67 D C 0.082 176.387 176.300 0.008 0.000 1.003 67 D CA 0.862 54.867 54.000 0.009 0.000 0.917 67 D CB -0.147 40.657 40.800 0.007 0.000 0.890 67 D HN 0.677 nan 8.370 nan 0.000 0.532 68 D N 0.103 120.508 120.400 0.009 0.000 3.060 68 D HA 0.118 4.758 4.640 0.000 0.000 0.326 68 D C -0.471 175.835 176.300 0.010 0.000 1.253 68 D CA -0.441 53.565 54.000 0.009 0.000 0.737 68 D CB -0.325 40.479 40.800 0.008 0.000 1.260 68 D HN -0.129 nan 8.370 nan 0.000 0.542 69 L N 0.942 122.171 121.223 0.010 0.000 2.495 69 L HA 0.297 4.637 4.340 0.000 0.000 0.248 69 L C -0.140 176.737 176.870 0.012 0.000 1.229 69 L CA -0.710 54.136 54.840 0.011 0.000 0.942 69 L CB 1.165 43.230 42.059 0.010 0.000 1.242 69 L HN -0.118 nan 8.230 nan 0.000 0.484 70 K N 0.628 121.036 120.400 0.013 0.000 2.436 70 K HA 0.105 4.425 4.320 0.000 0.000 0.282 70 K C 0.375 176.984 176.600 0.015 0.000 1.044 70 K CA 0.058 56.354 56.287 0.014 0.000 1.028 70 K CB 0.840 33.349 32.500 0.015 0.000 0.919 70 K HN 0.196 nan 8.250 nan 0.000 0.474 71 V N 6.063 125.984 119.914 0.013 0.000 2.266 71 V HA -0.078 4.042 4.120 0.000 0.000 0.240 71 V C 0.827 176.932 176.094 0.018 0.000 1.225 71 V CA 0.408 62.715 62.300 0.011 0.000 1.237 71 V CB -1.311 30.516 31.823 0.006 0.000 1.343 71 V HN 0.989 nan 8.190 nan 0.000 0.496 72 T N 4.110 118.678 114.554 0.024 0.000 2.508 72 T HA -0.076 4.274 4.350 0.000 0.000 0.249 72 T C 0.824 175.554 174.700 0.050 0.000 1.173 72 T CA 0.718 62.840 62.100 0.036 0.000 1.275 72 T CB -0.201 68.690 68.868 0.039 0.000 0.883 72 T HN 0.605 nan 8.240 nan 0.000 0.394 73 K N 1.685 122.126 120.400 0.069 0.000 2.298 73 K HA 0.528 4.848 4.320 0.000 0.000 0.280 73 K C -0.613 176.016 176.600 0.048 0.000 1.032 73 K CA -0.141 56.219 56.287 0.123 0.000 0.958 73 K CB 1.088 33.723 32.500 0.225 0.000 0.978 73 K HN 0.479 nan 8.250 nan 0.000 0.472 74 I N 4.411 125.026 120.570 0.075 0.000 2.834 74 I HA 0.164 4.334 4.170 0.000 0.000 0.276 74 I C -1.417 174.708 176.117 0.013 0.000 1.522 74 I CA -0.769 60.502 61.300 -0.048 0.000 0.858 74 I CB 0.175 38.165 38.000 -0.018 0.000 1.585 74 I HN 0.434 nan 8.210 nan 0.000 0.574 75 F N 4.735 124.699 119.950 0.022 0.000 2.425 75 F HA 0.787 5.314 4.527 -0.000 0.000 0.331 75 F C -0.621 175.197 175.800 0.031 0.000 1.085 75 F CA -1.289 56.724 58.000 0.023 0.000 1.028 75 F CB 1.098 40.111 39.000 0.021 0.000 1.177 75 F HN -0.024 nan 8.300 nan 0.000 0.487 76 V N 2.207 122.226 119.914 0.175 0.000 2.495 76 V HA 0.637 4.757 4.120 0.000 0.000 0.298 76 V C -1.413 174.776 176.094 0.158 0.000 1.031 76 V CA -0.182 62.183 62.300 0.107 0.000 0.871 76 V CB 1.472 33.320 31.823 0.042 0.000 0.988 76 V HN 0.944 nan 8.190 nan 0.000 0.432 77 D N 3.357 123.858 120.400 0.168 0.000 2.467 77 D HA 0.471 5.111 4.640 0.000 0.000 0.245 77 D C -0.856 175.503 176.300 0.098 0.000 1.038 77 D CA -0.575 53.522 54.000 0.163 0.000 1.038 77 D CB 1.080 42.016 40.800 0.227 0.000 1.278 77 D HN 0.691 nan 8.370 nan 0.000 0.564 78 E N 0.173 120.421 120.200 0.080 0.000 2.152 78 E HA 0.451 4.801 4.350 0.000 0.000 0.285 78 E C 0.265 176.854 176.600 -0.018 0.000 1.043 78 E CA -0.495 55.912 56.400 0.011 0.000 0.839 78 E CB 1.168 30.875 29.700 0.012 0.000 1.069 78 E HN 0.467 nan 8.360 nan 0.000 0.399 79 G N 3.927 112.604 108.800 -0.203 0.000 2.489 79 G HA2 0.168 4.128 3.960 0.000 0.000 0.271 79 G HA3 0.168 4.128 3.960 0.000 0.000 0.271 79 G C -2.084 172.714 174.900 -0.170 0.000 1.427 79 G CA -0.719 44.149 45.100 -0.387 0.000 1.057 79 G HN 0.402 nan 8.290 nan 0.000 0.532 80 P HA 0.245 nan 4.420 nan 0.000 0.251 80 P C -0.320 176.916 177.300 -0.106 0.000 1.718 80 P CA -0.290 62.736 63.100 -0.124 0.000 1.119 80 P CB 0.599 32.199 31.700 -0.168 0.000 1.762 81 S N 4.189 119.844 115.700 -0.075 0.000 2.784 81 S HA -0.019 4.451 4.470 0.000 0.000 0.322 81 S C 0.786 175.358 174.600 -0.048 0.000 1.234 81 S CA 0.379 58.545 58.200 -0.057 0.000 1.064 81 S CB -0.273 62.903 63.200 -0.039 0.000 0.787 81 S HN 0.421 nan 8.310 nan 0.000 0.506 82 M N 4.405 123.978 119.600 -0.044 0.000 2.144 82 M HA 0.191 4.671 4.480 0.000 0.000 0.356 82 M C 0.038 176.325 176.300 -0.022 0.000 1.217 82 M CA -0.656 54.624 55.300 -0.032 0.000 1.087 82 M CB 0.805 33.387 32.600 -0.030 0.000 1.609 82 M HN 0.341 nan 8.290 nan 0.000 0.467 83 K N 3.826 124.216 120.400 -0.017 0.000 2.349 83 K HA 0.376 4.696 4.320 0.000 0.000 0.288 83 K C -0.427 176.168 176.600 -0.009 0.000 1.058 83 K CA -0.040 56.239 56.287 -0.012 0.000 0.953 83 K CB 0.614 33.109 32.500 -0.009 0.000 0.997 83 K HN 0.558 nan 8.250 nan 0.000 0.477 84 R N 1.612 122.106 120.500 -0.009 0.000 2.808 84 R HA 0.526 4.866 4.340 0.000 0.000 0.272 84 R C -1.056 175.240 176.300 -0.006 0.000 0.995 84 R CA -0.739 55.357 56.100 -0.007 0.000 0.917 84 R CB 1.015 31.311 30.300 -0.008 0.000 1.217 84 R HN 0.545 nan 8.270 nan 0.000 0.471 85 I N -0.018 120.549 120.570 -0.005 0.000 2.603 85 I HA 0.600 4.770 4.170 0.000 0.000 0.300 85 I C -0.755 175.359 176.117 -0.004 0.000 1.017 85 I CA -0.742 60.556 61.300 -0.004 0.000 1.098 85 I CB 1.867 39.866 38.000 -0.003 0.000 1.279 85 I HN 0.264 nan 8.210 nan 0.000 0.437 86 M N 6.233 125.831 119.600 -0.004 0.000 2.124 86 M HA 0.435 4.915 4.480 0.000 0.000 0.280 86 M C -2.890 173.408 176.300 -0.003 0.000 0.954 86 M CA -2.288 53.010 55.300 -0.004 0.000 0.958 86 M CB 2.751 35.348 32.600 -0.004 0.000 1.611 86 M HN 0.418 nan 8.290 nan 0.000 0.449 87 P HA 0.315 nan 4.420 nan 0.000 0.280 87 P C -0.654 176.645 177.300 -0.002 0.000 1.386 87 P CA -0.067 63.031 63.100 -0.002 0.000 0.899 87 P CB 0.438 32.136 31.700 -0.002 0.000 1.098 88 R N 2.059 122.558 120.500 -0.002 0.000 2.541 88 R HA 0.627 4.967 4.340 0.000 0.000 0.254 88 R C 0.569 176.868 176.300 -0.002 0.000 1.130 88 R CA -0.778 55.321 56.100 -0.002 0.000 1.152 88 R CB 0.627 30.926 30.300 -0.002 0.000 1.222 88 R HN 0.421 nan 8.270 nan 0.000 0.579 89 A N 1.065 123.885 122.820 -0.002 0.000 2.531 89 A HA 0.076 4.396 4.320 0.000 0.000 0.236 89 A C -0.011 177.572 177.584 -0.001 0.000 1.062 89 A CA 0.461 52.497 52.037 -0.001 0.000 0.760 89 A CB -0.035 18.964 19.000 -0.001 0.000 0.995 89 A HN 0.836 nan 8.150 nan 0.000 0.501 90 K N 0.068 120.467 120.400 -0.001 0.000 3.423 90 K HA -0.192 4.128 4.320 0.000 0.000 0.306 90 K C 0.894 177.493 176.600 -0.001 0.000 1.331 90 K CA 1.033 57.319 56.287 -0.001 0.000 0.905 90 K CB -1.863 30.636 32.500 -0.001 0.000 1.332 90 K HN 2.461 nan 8.250 nan 0.000 0.473 91 G N 0.259 109.059 108.800 -0.001 0.000 2.176 91 G HA2 -0.332 3.628 3.960 0.000 0.000 0.253 91 G HA3 -0.332 3.628 3.960 0.000 0.000 0.253 91 G C -0.005 174.894 174.900 -0.001 0.000 0.979 91 G CA 0.552 45.651 45.100 -0.001 0.000 0.641 91 G HN 0.287 nan 8.290 nan 0.000 0.530 92 R N 0.435 120.935 120.500 -0.001 0.000 2.459 92 R HA 0.690 5.030 4.340 0.000 0.000 0.281 92 R C 0.317 176.616 176.300 -0.002 0.000 1.050 92 R CA 0.479 56.578 56.100 -0.002 0.000 1.055 92 R CB 1.220 31.519 30.300 -0.002 0.000 1.045 92 R HN 0.606 nan 8.270 nan 0.000 0.495 93 A N 2.324 125.143 122.820 -0.002 0.000 2.356 93 A HA 0.408 4.728 4.320 0.000 0.000 0.310 93 A C -1.160 176.423 177.584 -0.003 0.000 1.075 93 A CA -0.836 51.200 52.037 -0.003 0.000 0.746 93 A CB 1.162 20.160 19.000 -0.002 0.000 1.221 93 A HN 0.621 nan 8.150 nan 0.000 0.443 94 D N 0.029 120.427 120.400 -0.003 0.000 2.466 94 D HA 0.506 5.146 4.640 0.000 0.000 0.262 94 D C 1.268 177.565 176.300 -0.005 0.000 1.177 94 D CA -0.411 53.586 54.000 -0.004 0.000 1.035 94 D CB 0.812 41.609 40.800 -0.004 0.000 1.105 94 D HN 0.481 nan 8.370 nan 0.000 0.551 95 R N 0.208 120.704 120.500 -0.006 0.000 2.046 95 R HA 0.293 4.633 4.340 0.000 0.000 0.223 95 R C 0.242 176.537 176.300 -0.008 0.000 1.179 95 R CA 0.425 56.521 56.100 -0.007 0.000 0.952 95 R CB -0.480 29.816 30.300 -0.007 0.000 0.843 95 R HN 0.587 nan 8.270 nan 0.000 0.439 96 I N 1.689 122.253 120.570 -0.009 0.000 7.322 96 I HA -0.205 3.965 4.170 0.000 0.000 0.126 96 I C -1.424 174.685 176.117 -0.013 0.000 1.835 96 I CA -0.270 61.024 61.300 -0.010 0.000 2.047 96 I CB -0.003 37.992 38.000 -0.009 0.000 3.627 96 I HN 0.095 nan 8.210 nan 0.000 0.172 97 L N 7.481 128.695 121.223 -0.015 0.000 2.385 97 L HA 0.174 4.514 4.340 0.000 0.000 0.281 97 L C 0.936 177.792 176.870 -0.023 0.000 1.106 97 L CA 0.437 55.266 54.840 -0.019 0.000 0.856 97 L CB 0.909 42.956 42.059 -0.019 0.000 1.186 97 L HN 0.436 nan 8.230 nan 0.000 0.453 98 K N 5.171 125.555 120.400 -0.027 0.000 2.333 98 K HA 0.219 4.539 4.320 0.000 0.000 0.241 98 K C 0.173 176.746 176.600 -0.045 0.000 1.193 98 K CA -0.369 55.899 56.287 -0.031 0.000 1.142 98 K CB 0.319 32.803 32.500 -0.027 0.000 1.731 98 K HN 0.437 nan 8.250 nan 0.000 0.344 99 R N 0.760 121.232 120.500 -0.047 0.000 2.698 99 R HA -0.021 4.319 4.340 0.000 0.000 0.266 99 R C 1.127 177.377 176.300 -0.083 0.000 1.026 99 R CA 0.583 56.646 56.100 -0.062 0.000 1.102 99 R CB 0.352 30.622 30.300 -0.051 0.000 0.978 99 R HN 0.527 nan 8.270 nan 0.000 0.436 100 T N -2.017 112.466 114.554 -0.118 0.000 2.708 100 T HA 0.670 5.020 4.350 0.000 0.000 0.256 100 T C -0.549 174.039 174.700 -0.186 0.000 0.946 100 T CA -0.654 61.349 62.100 -0.161 0.000 1.039 100 T CB 1.444 70.184 68.868 -0.214 0.000 1.557 100 T HN 0.588 nan 8.240 nan 0.000 0.576 101 S N -0.124 115.416 115.700 -0.267 0.000 2.602 101 S HA 0.322 4.792 4.470 0.000 0.000 0.301 101 S C -1.739 172.711 174.600 -0.250 0.000 1.091 101 S CA -1.017 57.047 58.200 -0.226 0.000 0.895 101 S CB 0.380 63.505 63.200 -0.125 0.000 1.090 101 S HN 0.838 nan 8.310 nan 0.000 0.449 102 H N 2.097 121.171 119.070 0.008 0.000 2.690 102 H HA 0.408 4.964 4.556 0.000 0.000 0.289 102 H C -0.435 174.901 175.328 0.013 0.000 1.089 102 H CA -0.586 55.484 56.048 0.037 0.000 1.299 102 H CB 0.622 30.425 29.762 0.068 0.000 1.405 102 H HN 0.505 nan 8.280 nan 0.000 0.463 103 I N 3.594 124.231 120.570 0.112 0.000 2.406 103 I HA -0.044 4.126 4.170 0.000 0.000 0.293 103 I C 0.558 176.655 176.117 -0.033 0.000 1.101 103 I CA 0.513 61.827 61.300 0.023 0.000 1.334 103 I CB 0.288 38.304 38.000 0.028 0.000 1.421 103 I HN 0.368 nan 8.210 nan 0.000 0.513 104 T N 6.206 120.647 114.554 -0.189 0.000 2.770 104 T HA 0.606 4.956 4.350 0.000 0.000 0.297 104 T C -0.186 174.144 174.700 -0.617 0.000 0.997 104 T CA -0.465 61.379 62.100 -0.427 0.000 0.949 104 T CB 0.804 69.279 68.868 -0.654 0.000 0.941 104 T HN 0.152 nan 8.240 nan 0.000 0.457 105 V N 3.630 123.332 119.914 -0.353 0.000 2.876 105 V HA 0.697 4.817 4.120 0.000 0.000 0.312 105 V C -0.548 175.450 176.094 -0.160 0.000 1.085 105 V CA -0.805 61.343 62.300 -0.254 0.000 0.945 105 V CB 2.442 34.186 31.823 -0.132 0.000 1.017 105 V HN 0.625 nan 8.190 nan 0.000 0.428 106 V N 3.190 123.045 119.914 -0.099 0.000 2.709 106 V HA 0.592 4.712 4.120 0.000 0.000 0.308 106 V C -0.837 175.251 176.094 -0.010 0.000 1.062 106 V CA -0.657 61.623 62.300 -0.033 0.000 0.901 106 V CB 2.213 34.044 31.823 0.013 0.000 1.003 106 V HN 0.665 nan 8.190 nan 0.000 0.425 107 V N 4.388 124.300 119.914 -0.003 0.000 2.398 107 V HA 0.660 4.780 4.120 0.000 0.000 0.282 107 V C -0.133 175.967 176.094 0.010 0.000 1.014 107 V CA 0.295 62.597 62.300 0.004 0.000 0.838 107 V CB 1.577 33.400 31.823 0.000 0.000 1.018 107 V HN 0.921 nan 8.190 nan 0.000 0.432 108 S N 3.079 118.789 115.700 0.015 0.000 2.745 108 S HA 0.409 4.879 4.470 0.000 0.000 0.292 108 S C 0.934 175.542 174.600 0.015 0.000 1.127 108 S CA 0.260 58.470 58.200 0.017 0.000 1.007 108 S CB 1.711 64.924 63.200 0.022 0.000 1.165 108 S HN 1.035 nan 8.310 nan 0.000 0.544 109 D N 0.240 120.649 120.400 0.014 0.000 2.183 109 D HA 0.043 4.683 4.640 0.000 0.000 0.205 109 D C 1.012 177.319 176.300 0.012 0.000 0.962 109 D CA 0.638 54.645 54.000 0.012 0.000 0.849 109 D CB 0.111 40.918 40.800 0.011 0.000 0.978 109 D HN 0.312 nan 8.370 nan 0.000 0.488 110 R N 0.000 120.508 120.500 0.013 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.107 56.100 0.012 0.000 0.921 110 R CB 0.000 30.307 30.300 0.012 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535