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 1lzw_1_A DATA FIRST_RESID 1 DATA SEQUENCE EKVRDALKPP SMYKVILVND DYTPMEFVID VLQKFFSYDV ERATQLMLAV DATA SEQUENCE AYQGKAICGV FTAEVAETKV AMVNKYAREN EHPLLCTLEK A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.401 56.400 0.002 0.000 0.976 1 E CB 0.000 29.701 29.700 0.002 0.000 0.812 2 K N -1.347 119.054 120.400 0.003 0.000 2.137 2 K HA 1.119 5.439 4.320 0.000 0.000 0.251 2 K C 0.105 176.707 176.600 0.004 0.000 1.048 2 K CA 0.490 56.779 56.287 0.003 0.000 0.873 2 K CB 0.896 33.398 32.500 0.003 0.000 1.442 2 K HN 2.277 nan 8.250 nan 0.000 0.467 3 V N -0.903 119.014 119.914 0.004 0.000 4.682 3 V HA 0.608 4.728 4.120 0.000 0.000 0.552 3 V C 0.263 176.360 176.094 0.005 0.000 1.694 3 V CA 1.179 63.481 62.300 0.004 0.000 2.718 3 V CB -0.747 31.079 31.823 0.004 0.000 0.661 3 V HN 2.402 nan 8.190 nan 0.000 0.548 4 R N -0.153 120.350 120.500 0.005 0.000 3.646 4 R HA 0.209 4.549 4.340 0.000 0.000 0.562 4 R C 0.743 177.047 176.300 0.006 0.000 0.241 4 R CA 2.091 58.194 56.100 0.005 0.000 1.740 4 R CB -1.826 28.478 30.300 0.006 0.000 0.962 4 R HN 2.549 nan 8.270 nan 0.000 0.584 5 D N 0.017 120.422 120.400 0.007 0.000 2.335 5 D HA 0.687 5.327 4.640 0.000 0.000 0.236 5 D C 1.390 177.695 176.300 0.009 0.000 1.297 5 D CA 1.295 55.300 54.000 0.008 0.000 0.906 5 D CB 0.074 40.879 40.800 0.009 0.000 1.164 5 D HN 2.194 nan 8.370 nan 0.000 0.469 6 A N -1.129 121.697 122.820 0.010 0.000 2.281 6 A HA 0.556 4.876 4.320 0.000 0.000 0.271 6 A C 1.159 178.750 177.584 0.012 0.000 1.196 6 A CA 0.294 52.337 52.037 0.010 0.000 0.807 6 A CB 0.150 19.157 19.000 0.011 0.000 1.138 6 A HN 0.743 nan 8.150 nan 0.000 0.506 7 L N -1.561 119.669 121.223 0.013 0.000 3.405 7 L HA 0.289 4.629 4.340 0.000 0.000 0.176 7 L C -0.367 176.513 176.870 0.018 0.000 1.340 7 L CA -0.454 54.395 54.840 0.014 0.000 0.975 7 L CB -0.303 41.763 42.059 0.013 0.000 1.509 7 L HN 0.601 nan 8.230 nan 0.000 0.646 8 K N 0.631 121.041 120.400 0.017 0.000 7.188 8 K HA -0.110 4.210 4.320 0.000 0.000 0.734 8 K C -2.496 174.119 176.600 0.025 0.000 2.514 8 K CA -0.026 56.272 56.287 0.019 0.000 1.818 8 K CB -1.671 30.841 32.500 0.020 0.000 2.025 8 K HN 0.158 nan 8.250 nan 0.000 0.292 9 P HA 0.251 nan 4.420 nan 0.000 0.272 9 P C -2.072 175.255 177.300 0.046 0.000 1.223 9 P CA -0.973 62.146 63.100 0.032 0.000 0.784 9 P CB 0.133 31.850 31.700 0.027 0.000 0.923 10 P HA 0.070 nan 4.420 nan 0.000 0.267 10 P C -0.170 177.194 177.300 0.108 0.000 1.200 10 P CA -0.020 63.136 63.100 0.092 0.000 0.772 10 P CB 0.366 32.121 31.700 0.090 0.000 0.855 11 S N 2.716 118.504 115.700 0.147 0.000 2.601 11 S HA 0.386 4.856 4.470 0.000 0.000 0.271 11 S C 0.248 174.951 174.600 0.172 0.000 1.305 11 S CA -0.731 57.520 58.200 0.085 0.000 1.022 11 S CB -0.023 63.153 63.200 -0.039 0.000 0.940 11 S HN 0.211 nan 8.310 nan 0.000 0.525 12 M N 2.785 122.427 119.600 0.071 0.000 2.247 12 M HA 0.354 4.834 4.480 0.000 0.000 0.326 12 M C -1.145 175.208 176.300 0.089 0.000 1.134 12 M CA 0.117 55.504 55.300 0.145 0.000 1.136 12 M CB 0.350 32.984 32.600 0.058 0.000 1.454 12 M HN 0.728 nan 8.290 nan 0.000 0.467 13 Y N -0.003 120.349 120.300 0.086 0.000 2.536 13 Y HA 0.415 4.965 4.550 0.000 0.000 0.347 13 Y C -0.112 175.864 175.900 0.125 0.000 1.000 13 Y CA -0.883 57.276 58.100 0.098 0.000 1.051 13 Y CB 1.615 40.141 38.460 0.110 0.000 1.259 13 Y HN 0.470 nan 8.280 nan 0.000 0.468 14 K N 1.359 121.899 120.400 0.233 0.000 2.130 14 K HA 0.646 4.966 4.320 0.000 0.000 0.268 14 K C -1.286 175.472 176.600 0.263 0.000 0.983 14 K CA -0.782 55.619 56.287 0.191 0.000 0.893 14 K CB 1.627 34.186 32.500 0.098 0.000 1.066 14 K HN 0.284 nan 8.250 nan 0.000 0.450 15 V N 4.858 124.951 119.914 0.300 0.000 2.398 15 V HA 0.424 4.544 4.120 0.000 0.000 0.286 15 V C -0.199 176.005 176.094 0.184 0.000 1.026 15 V CA -0.686 61.796 62.300 0.303 0.000 0.868 15 V CB 1.010 33.135 31.823 0.503 0.000 0.982 15 V HN 0.617 nan 8.190 nan 0.000 0.443 16 I N 5.261 125.913 120.570 0.135 0.000 2.569 16 I HA 0.485 4.655 4.170 0.000 0.000 0.296 16 I C -0.781 175.375 176.117 0.065 0.000 1.028 16 I CA -0.663 60.683 61.300 0.077 0.000 1.082 16 I CB 2.293 40.336 38.000 0.072 0.000 1.264 16 I HN 0.312 nan 8.210 nan 0.000 0.429 17 L N 5.882 127.125 121.223 0.033 0.000 2.280 17 L HA 0.502 4.842 4.340 0.000 0.000 0.287 17 L C -0.389 176.510 176.870 0.047 0.000 1.023 17 L CA -0.806 54.061 54.840 0.045 0.000 0.819 17 L CB 1.691 43.764 42.059 0.025 0.000 1.212 17 L HN 0.291 nan 8.230 nan 0.000 0.420 18 V N 3.305 123.255 119.914 0.059 0.000 2.785 18 V HA 0.179 4.299 4.120 0.000 0.000 0.300 18 V C 0.376 176.506 176.094 0.060 0.000 1.062 18 V CA -0.563 61.770 62.300 0.054 0.000 1.029 18 V CB 1.702 33.558 31.823 0.055 0.000 1.024 18 V HN 0.776 nan 8.190 nan 0.000 0.477 19 N N 2.245 120.975 118.700 0.050 0.000 2.495 19 N HA 0.342 5.082 4.740 0.000 0.000 0.280 19 N C -1.359 174.184 175.510 0.056 0.000 1.168 19 N CA -0.457 52.623 53.050 0.050 0.000 0.978 19 N CB 1.178 39.685 38.487 0.034 0.000 1.191 19 N HN 1.009 nan 8.380 nan 0.000 0.497 20 D N 0.098 120.534 120.400 0.059 0.000 2.692 20 D HA 0.096 4.736 4.640 0.000 0.000 0.290 20 D C -0.877 175.450 176.300 0.044 0.000 1.281 20 D CA -0.379 53.665 54.000 0.074 0.000 0.804 20 D CB 0.720 41.591 40.800 0.118 0.000 1.331 20 D HN 0.346 nan 8.370 nan 0.000 0.432 21 D N -0.930 119.486 120.400 0.026 0.000 2.367 21 D HA 0.053 4.693 4.640 0.000 0.000 0.207 21 D C 0.832 177.001 176.300 -0.219 0.000 1.034 21 D CA 0.471 54.401 54.000 -0.117 0.000 0.861 21 D CB 0.424 41.092 40.800 -0.219 0.000 0.943 21 D HN 0.351 nan 8.370 nan 0.000 0.515 22 Y N 0.837 121.138 120.300 0.002 0.000 2.503 22 Y HA 0.085 4.635 4.550 0.000 0.000 0.277 22 Y C 1.079 176.956 175.900 -0.040 0.000 1.102 22 Y CA 0.406 58.502 58.100 -0.006 0.000 1.261 22 Y CB 0.285 38.751 38.460 0.010 0.000 1.096 22 Y HN -0.276 nan 8.280 nan 0.000 0.546 23 T N 4.842 119.453 114.554 0.095 0.000 2.814 23 T HA 0.130 4.481 4.350 0.000 0.000 0.297 23 T C -2.373 172.287 174.700 -0.068 0.000 0.956 23 T CA -1.248 60.828 62.100 -0.041 0.000 1.123 23 T CB 0.661 69.576 68.868 0.079 0.000 0.902 23 T HN -0.021 nan 8.240 nan 0.000 0.528 24 P HA 0.148 nan 4.420 nan 0.000 0.275 24 P C 1.148 178.463 177.300 0.024 0.000 1.227 24 P CA -0.523 62.537 63.100 -0.067 0.000 0.781 24 P CB 0.679 32.324 31.700 -0.093 0.000 0.906 25 M N 1.901 121.520 119.600 0.032 0.000 2.108 25 M HA -0.201 4.279 4.480 0.000 0.000 0.257 25 M C 1.552 177.897 176.300 0.076 0.000 1.071 25 M CA 2.166 57.497 55.300 0.051 0.000 1.093 25 M CB -1.406 31.214 32.600 0.034 0.000 1.345 25 M HN 0.418 nan 8.290 nan 0.000 0.403 26 E N -0.248 120.002 120.200 0.082 0.000 2.085 26 E HA -0.199 4.151 4.350 0.000 0.000 0.194 26 E C 1.706 178.400 176.600 0.156 0.000 0.994 26 E CA 1.258 57.720 56.400 0.103 0.000 0.801 26 E CB -0.584 29.177 29.700 0.101 0.000 0.743 26 E HN 0.438 nan 8.360 nan 0.000 0.453 27 F N 0.787 120.756 119.950 0.032 0.000 2.171 27 F HA -0.183 4.344 4.527 0.000 0.000 0.300 27 F C 2.210 178.097 175.800 0.144 0.000 1.090 27 F CA 1.276 59.329 58.000 0.087 0.000 1.293 27 F CB -0.304 38.694 39.000 -0.003 0.000 1.013 27 F HN 0.012 nan 8.300 nan 0.000 0.486 28 V N 0.227 120.201 119.914 0.100 0.000 2.358 28 V HA -0.235 3.886 4.120 0.000 0.000 0.246 28 V C 2.178 178.285 176.094 0.021 0.000 1.047 28 V CA 2.136 64.459 62.300 0.038 0.000 1.035 28 V CB -0.775 31.101 31.823 0.089 0.000 0.658 28 V HN 0.406 nan 8.190 nan 0.000 0.452 29 I N 1.042 121.636 120.570 0.040 0.000 2.264 29 I HA -0.199 3.971 4.170 0.000 0.000 0.248 29 I C 2.496 178.644 176.117 0.052 0.000 1.111 29 I CA 2.258 63.587 61.300 0.049 0.000 1.382 29 I CB -0.543 37.486 38.000 0.048 0.000 1.060 29 I HN 0.469 nan 8.210 nan 0.000 0.418 30 D N 0.816 121.225 120.400 0.015 0.000 2.097 30 D HA -0.150 4.490 4.640 0.000 0.000 0.195 30 D C 2.184 178.490 176.300 0.010 0.000 0.989 30 D CA 1.388 55.392 54.000 0.005 0.000 0.827 30 D CB -0.081 40.720 40.800 0.001 0.000 0.966 30 D HN 0.090 nan 8.370 nan 0.000 0.456 31 V N 0.544 120.437 119.914 -0.034 0.000 2.343 31 V HA -0.209 3.911 4.120 0.000 0.000 0.247 31 V C 2.543 178.866 176.094 0.382 0.000 1.051 31 V CA 0.987 63.404 62.300 0.195 0.000 1.036 31 V CB -0.415 31.467 31.823 0.099 0.000 0.654 31 V HN 0.287 nan 8.190 nan 0.000 0.451 32 L N -0.394 121.005 121.223 0.294 0.000 2.131 32 L HA -0.176 4.164 4.340 0.000 0.000 0.210 32 L C 2.447 179.561 176.870 0.408 0.000 1.092 32 L CA 1.791 56.882 54.840 0.417 0.000 0.759 32 L CB -1.293 40.931 42.059 0.275 0.000 0.903 32 L HN 0.459 nan 8.230 nan 0.000 0.435 33 Q N -1.013 118.918 119.800 0.220 0.000 2.123 33 Q HA -0.187 4.153 4.340 0.000 0.000 0.196 33 Q C 2.171 178.164 176.000 -0.011 0.000 0.958 33 Q CA 1.100 56.977 55.803 0.123 0.000 0.841 33 Q CB 0.049 28.828 28.738 0.069 0.000 0.915 33 Q HN 0.397 nan 8.270 nan 0.000 0.455 34 K N 0.226 120.553 120.400 -0.121 0.000 2.103 34 K HA -0.083 4.237 4.320 0.000 0.000 0.204 34 K C 0.978 177.167 176.600 -0.686 0.000 1.052 34 K CA 1.106 57.115 56.287 -0.464 0.000 0.945 34 K CB 0.148 32.200 32.500 -0.747 0.000 0.722 34 K HN 0.068 nan 8.250 nan 0.000 0.443 35 F N -1.190 118.632 119.950 -0.213 0.000 2.678 35 F HA 0.241 4.769 4.527 0.000 0.000 0.305 35 F C 0.268 175.532 175.800 -0.893 0.000 1.090 35 F CA -0.284 57.409 58.000 -0.512 0.000 1.272 35 F CB 0.676 39.326 39.000 -0.584 0.000 1.060 35 F HN -0.079 nan 8.300 nan 0.000 0.576 36 F N -1.561 118.354 119.950 -0.059 0.000 2.899 36 F HA 0.202 4.729 4.527 0.000 0.000 0.337 36 F C 1.076 176.650 175.800 -0.377 0.000 1.129 36 F CA -0.467 57.389 58.000 -0.239 0.000 1.128 36 F CB -0.098 38.672 39.000 -0.384 0.000 1.154 36 F HN -0.282 nan 8.300 nan 0.000 0.531 37 S N 0.774 116.424 115.700 -0.084 0.000 3.559 37 S HA -0.275 4.195 4.470 0.000 0.000 0.369 37 S C -0.223 174.395 174.600 0.030 0.000 0.987 37 S CA 0.362 58.534 58.200 -0.047 0.000 1.187 37 S CB -1.954 61.211 63.200 -0.059 0.000 0.914 37 S HN 0.473 nan 8.310 nan 0.000 0.480 38 Y N 1.072 121.440 120.300 0.113 0.000 2.299 38 Y HA 0.206 4.756 4.550 0.000 0.000 0.326 38 Y C 0.894 176.821 175.900 0.046 0.000 1.164 38 Y CA -1.050 57.102 58.100 0.086 0.000 1.234 38 Y CB 0.593 39.110 38.460 0.095 0.000 1.219 38 Y HN 0.245 nan 8.280 nan 0.000 0.497 39 D N 1.786 122.331 120.400 0.243 0.000 2.472 39 D HA -0.062 4.578 4.640 0.000 0.000 0.237 39 D C 0.990 177.336 176.300 0.077 0.000 1.141 39 D CA 0.199 54.266 54.000 0.113 0.000 0.875 39 D CB 1.539 42.381 40.800 0.071 0.000 1.192 39 D HN 0.417 nan 8.370 nan 0.000 0.450 40 V N 4.194 124.140 119.914 0.053 0.000 2.250 40 V HA -0.253 3.867 4.120 0.000 0.000 0.250 40 V C 1.687 177.790 176.094 0.015 0.000 1.060 40 V CA 1.896 64.218 62.300 0.037 0.000 1.030 40 V CB -0.638 31.202 31.823 0.027 0.000 0.643 40 V HN 0.647 nan 8.190 nan 0.000 0.445 41 E N -0.781 119.421 120.200 0.004 0.000 2.301 41 E HA 0.085 4.435 4.350 0.000 0.000 0.195 41 E C 1.653 178.229 176.600 -0.041 0.000 1.171 41 E CA -0.071 56.320 56.400 -0.016 0.000 1.142 41 E CB 0.105 29.797 29.700 -0.012 0.000 1.218 41 E HN 0.439 nan 8.360 nan 0.000 0.448 42 R N -0.635 119.830 120.500 -0.059 0.000 2.663 42 R HA 0.182 4.522 4.340 0.000 0.000 0.199 42 R C 1.801 177.968 176.300 -0.223 0.000 0.870 42 R CA 0.867 56.881 56.100 -0.144 0.000 1.040 42 R CB -0.084 30.135 30.300 -0.134 0.000 1.524 42 R HN 0.119 nan 8.270 nan 0.000 0.643 43 A N -0.091 122.662 122.820 -0.112 0.000 1.897 43 A HA -0.087 4.233 4.320 0.000 0.000 0.215 43 A C 2.056 179.608 177.584 -0.053 0.000 1.181 43 A CA 1.928 53.928 52.037 -0.063 0.000 0.620 43 A CB -1.077 17.974 19.000 0.087 0.000 0.821 43 A HN 0.380 nan 8.150 nan 0.000 0.443 44 T N 0.362 114.897 114.554 -0.032 0.000 2.759 44 T HA -0.235 4.115 4.350 0.000 0.000 0.269 44 T C 2.075 176.748 174.700 -0.045 0.000 1.042 44 T CA 2.054 64.140 62.100 -0.023 0.000 1.140 44 T CB -0.404 68.456 68.868 -0.013 0.000 0.864 44 T HN 0.784 nan 8.240 nan 0.000 0.455 45 Q N -0.474 119.281 119.800 -0.075 0.000 2.230 45 Q HA 0.049 4.389 4.340 0.000 0.000 0.202 45 Q C 2.224 178.165 176.000 -0.099 0.000 0.963 45 Q CA 0.891 56.642 55.803 -0.086 0.000 0.866 45 Q CB -0.410 28.268 28.738 -0.100 0.000 0.931 45 Q HN 0.450 nan 8.270 nan 0.000 0.452 46 L N 0.909 122.054 121.223 -0.129 0.000 2.240 46 L HA 0.048 4.388 4.340 0.000 0.000 0.211 46 L C 2.187 179.017 176.870 -0.066 0.000 1.106 46 L CA 1.354 56.114 54.840 -0.134 0.000 0.793 46 L CB -0.252 41.667 42.059 -0.233 0.000 0.927 46 L HN 0.515 nan 8.230 nan 0.000 0.446 47 M N -2.186 117.390 119.600 -0.039 0.000 2.200 47 M HA -0.106 4.374 4.480 0.000 0.000 0.265 47 M C 1.870 178.175 176.300 0.009 0.000 1.066 47 M CA 1.946 57.244 55.300 -0.003 0.000 1.127 47 M CB -1.097 31.511 32.600 0.013 0.000 1.379 47 M HN 0.077 nan 8.290 nan 0.000 0.420 48 L N 0.662 121.882 121.223 -0.004 0.000 2.083 48 L HA -0.105 4.235 4.340 0.000 0.000 0.209 48 L C 2.946 179.839 176.870 0.038 0.000 1.083 48 L CA 1.132 55.979 54.840 0.012 0.000 0.752 48 L CB -1.204 40.838 42.059 -0.028 0.000 0.899 48 L HN 0.574 nan 8.230 nan 0.000 0.433 49 A N -0.216 122.606 122.820 0.003 0.000 1.902 49 A HA -0.150 4.170 4.320 0.000 0.000 0.217 49 A C 2.326 179.948 177.584 0.063 0.000 1.181 49 A CA 1.859 53.910 52.037 0.024 0.000 0.623 49 A CB -0.786 18.200 19.000 -0.023 0.000 0.818 49 A HN 0.198 nan 8.150 nan 0.000 0.443 50 V N -0.210 119.726 119.914 0.037 0.000 2.307 50 V HA -0.219 3.901 4.120 0.000 0.000 0.245 50 V C 3.043 179.171 176.094 0.057 0.000 1.045 50 V CA 1.921 64.246 62.300 0.041 0.000 1.024 50 V CB -1.302 30.540 31.823 0.031 0.000 0.651 50 V HN 0.615 nan 8.190 nan 0.000 0.449 51 A N -1.022 121.838 122.820 0.067 0.000 1.877 51 A HA -0.249 4.071 4.320 0.000 0.000 0.216 51 A C 2.175 179.808 177.584 0.080 0.000 1.186 51 A CA 2.024 54.100 52.037 0.065 0.000 0.620 51 A CB -0.797 18.243 19.000 0.067 0.000 0.822 51 A HN 0.571 nan 8.150 nan 0.000 0.443 52 Y N 0.403 120.698 120.300 -0.009 0.000 2.114 52 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 52 Y C 2.532 178.428 175.900 -0.008 0.000 1.143 52 Y CA 2.462 60.556 58.100 -0.010 0.000 1.135 52 Y CB -0.202 38.250 38.460 -0.014 0.000 0.980 52 Y HN 0.425 nan 8.280 nan 0.000 0.499 53 Q N -1.493 118.383 119.800 0.127 0.000 2.424 53 Q HA 0.166 4.506 4.340 0.000 0.000 0.204 53 Q C 1.575 177.580 176.000 0.007 0.000 0.933 53 Q CA 0.600 56.432 55.803 0.048 0.000 0.929 53 Q CB 0.510 29.305 28.738 0.096 0.000 1.037 53 Q HN 0.693 nan 8.270 nan 0.000 0.511 54 G N 2.149 110.958 108.800 0.014 0.000 2.176 54 G HA2 -0.325 3.635 3.960 0.000 0.000 0.253 54 G HA3 -0.325 3.635 3.960 0.000 0.000 0.253 54 G C 0.098 175.012 174.900 0.023 0.000 0.979 54 G CA 0.625 45.730 45.100 0.009 0.000 0.641 54 G HN 0.333 nan 8.290 nan 0.000 0.530 55 K N -1.168 119.250 120.400 0.029 0.000 2.622 55 K HA 0.697 5.017 4.320 0.000 0.000 0.273 55 K C -1.374 175.242 176.600 0.026 0.000 0.957 55 K CA -0.161 56.143 56.287 0.029 0.000 0.861 55 K CB 1.083 33.600 32.500 0.028 0.000 1.405 55 K HN 1.578 nan 8.250 nan 0.000 0.406 56 A N 3.926 126.757 122.820 0.018 0.000 2.488 56 A HA 0.553 4.873 4.320 0.000 0.000 0.298 56 A C -1.018 176.564 177.584 -0.004 0.000 1.044 56 A CA -0.907 51.132 52.037 0.004 0.000 0.693 56 A CB 0.922 19.917 19.000 -0.010 0.000 1.272 56 A HN 0.663 nan 8.150 nan 0.000 0.402 57 I N 1.768 122.338 120.570 0.000 0.000 2.452 57 I HA 0.059 4.229 4.170 0.000 0.000 0.287 57 I C 0.573 176.685 176.117 -0.010 0.000 1.079 57 I CA -0.164 61.143 61.300 0.011 0.000 1.387 57 I CB 0.989 39.000 38.000 0.018 0.000 1.404 57 I HN 0.737 nan 8.210 nan 0.000 0.522 58 C N 4.778 124.058 119.300 -0.034 0.000 2.926 58 C HA 0.466 4.926 4.460 0.000 0.000 0.272 58 C C 1.034 176.056 174.990 0.054 0.000 1.249 58 C CA 0.014 58.952 59.018 -0.134 0.000 1.691 58 C CB -1.074 26.244 27.740 -0.703 0.000 1.983 58 C HN 1.001 nan 8.230 nan 0.000 0.615 59 G N -0.661 108.219 108.800 0.133 0.000 2.313 59 G HA2 0.455 4.415 3.960 0.000 0.000 0.296 59 G HA3 0.455 4.415 3.960 0.000 0.000 0.296 59 G C -2.055 172.788 174.900 -0.095 0.000 1.356 59 G CA -0.222 44.902 45.100 0.040 0.000 0.833 59 G HN -0.066 nan 8.290 nan 0.000 0.552 60 V N 0.595 120.186 119.914 -0.538 0.000 2.569 60 V HA 0.794 4.914 4.120 0.000 0.000 0.301 60 V C -0.966 174.736 176.094 -0.653 0.000 1.044 60 V CA -0.481 61.619 62.300 -0.335 0.000 0.874 60 V CB 0.919 32.641 31.823 -0.168 0.000 1.002 60 V HN 0.668 nan 8.190 nan 0.000 0.424 61 F N 0.654 120.677 119.950 0.121 0.000 2.706 61 F HA 0.690 5.217 4.527 0.000 0.000 0.328 61 F C 0.805 176.675 175.800 0.117 0.000 1.123 61 F CA -0.952 57.106 58.000 0.096 0.000 0.978 61 F CB 1.349 40.394 39.000 0.076 0.000 1.404 61 F HN 0.488 nan 8.300 nan 0.000 0.497 62 T N -1.124 113.609 114.554 0.299 0.000 2.860 62 T HA 0.420 4.770 4.350 0.000 0.000 0.299 62 T C 1.085 175.897 174.700 0.186 0.000 1.045 62 T CA -0.109 62.114 62.100 0.206 0.000 1.071 62 T CB 1.193 70.139 68.868 0.130 0.000 0.985 62 T HN 0.788 nan 8.240 nan 0.000 0.537 63 A N 0.429 123.342 122.820 0.155 0.000 1.948 63 A HA -0.144 4.176 4.320 0.000 0.000 0.220 63 A C 2.322 179.824 177.584 -0.136 0.000 1.177 63 A CA 2.022 53.987 52.037 -0.119 0.000 0.636 63 A CB -1.110 17.811 19.000 -0.131 0.000 0.815 63 A HN 1.041 nan 8.150 nan 0.000 0.449 64 E N -0.430 119.745 120.200 -0.042 0.000 2.051 64 E HA -0.130 4.220 4.350 0.000 0.000 0.192 64 E C 1.930 178.496 176.600 -0.057 0.000 0.991 64 E CA 1.504 57.874 56.400 -0.050 0.000 0.799 64 E CB -0.102 29.588 29.700 -0.018 0.000 0.748 64 E HN 0.339 nan 8.360 nan 0.000 0.449 65 V N 1.149 121.049 119.914 -0.024 0.000 2.358 65 V HA -0.220 3.900 4.120 0.000 0.000 0.246 65 V C 2.430 178.428 176.094 -0.161 0.000 1.047 65 V CA 1.641 63.895 62.300 -0.076 0.000 1.035 65 V CB -0.667 31.149 31.823 -0.011 0.000 0.658 65 V HN 0.417 nan 8.190 nan 0.000 0.452 66 A N -0.085 122.700 122.820 -0.058 0.000 1.883 66 A HA -0.318 4.002 4.320 0.000 0.000 0.217 66 A C 2.295 179.814 177.584 -0.109 0.000 1.186 66 A CA 2.218 54.226 52.037 -0.048 0.000 0.624 66 A CB -0.599 18.484 19.000 0.138 0.000 0.822 66 A HN 0.657 nan 8.150 nan 0.000 0.444 67 E N -0.791 119.330 120.200 -0.132 0.000 2.085 67 E HA -0.189 4.161 4.350 0.000 0.000 0.194 67 E C 1.898 178.430 176.600 -0.113 0.000 0.994 67 E CA 1.766 58.090 56.400 -0.127 0.000 0.801 67 E CB -0.217 29.399 29.700 -0.140 0.000 0.743 67 E HN 0.560 nan 8.360 nan 0.000 0.453 68 T N 0.504 114.982 114.554 -0.126 0.000 2.777 68 T HA -0.109 4.241 4.350 0.000 0.000 0.266 68 T C 1.812 176.418 174.700 -0.156 0.000 1.040 68 T CA 1.408 63.435 62.100 -0.122 0.000 1.141 68 T CB -0.141 68.657 68.868 -0.117 0.000 0.868 68 T HN 0.105 nan 8.240 nan 0.000 0.444 69 K N 0.685 120.950 120.400 -0.226 0.000 2.026 69 K HA -0.066 4.254 4.320 0.000 0.000 0.208 69 K C 2.198 178.669 176.600 -0.215 0.000 1.048 69 K CA 0.924 57.035 56.287 -0.294 0.000 0.929 69 K CB -0.519 31.686 32.500 -0.492 0.000 0.713 69 K HN 0.070 nan 8.250 nan 0.000 0.439 70 V N 0.914 120.751 119.914 -0.128 0.000 2.324 70 V HA -0.312 3.808 4.120 0.000 0.000 0.250 70 V C 2.265 178.305 176.094 -0.090 0.000 1.060 70 V CA 2.141 64.402 62.300 -0.065 0.000 1.042 70 V CB -0.755 31.055 31.823 -0.022 0.000 0.650 70 V HN 0.485 nan 8.190 nan 0.000 0.450 71 A N -1.053 121.711 122.820 -0.093 0.000 1.930 71 A HA -0.176 4.144 4.320 0.000 0.000 0.217 71 A C 2.246 179.772 177.584 -0.097 0.000 1.175 71 A CA 1.934 53.925 52.037 -0.076 0.000 0.627 71 A CB -0.410 18.553 19.000 -0.062 0.000 0.815 71 A HN 0.479 nan 8.150 nan 0.000 0.443 72 M N -0.818 118.695 119.600 -0.146 0.000 2.099 72 M HA -0.123 4.357 4.480 0.000 0.000 0.262 72 M C 2.168 178.229 176.300 -0.398 0.000 1.067 72 M CA 1.359 56.559 55.300 -0.167 0.000 1.124 72 M CB -0.456 32.081 32.600 -0.104 0.000 1.353 72 M HN 0.276 nan 8.290 nan 0.000 0.410 73 V N 1.004 120.571 119.914 -0.578 0.000 2.295 73 V HA -0.273 3.847 4.120 0.000 0.000 0.246 73 V C 2.012 177.997 176.094 -0.181 0.000 1.049 73 V CA 1.751 63.661 62.300 -0.649 0.000 1.024 73 V CB -0.860 30.736 31.823 -0.379 0.000 0.648 73 V HN 0.473 nan 8.190 nan 0.000 0.447 74 N N 0.136 118.785 118.700 -0.086 0.000 2.188 74 N HA -0.172 4.568 4.740 0.000 0.000 0.184 74 N C 1.855 177.383 175.510 0.030 0.000 1.018 74 N CA 1.422 54.474 53.050 0.004 0.000 0.858 74 N CB -0.316 38.170 38.487 -0.001 0.000 0.989 74 N HN 0.542 nan 8.380 nan 0.000 0.426 75 K N -0.104 120.307 120.400 0.018 0.000 2.057 75 K HA -0.182 4.139 4.320 0.000 0.000 0.207 75 K C 2.062 178.737 176.600 0.125 0.000 1.049 75 K CA 0.911 57.229 56.287 0.053 0.000 0.931 75 K CB -0.235 32.294 32.500 0.049 0.000 0.714 75 K HN 0.091 nan 8.250 nan 0.000 0.440 76 Y N 1.086 121.399 120.300 0.021 0.000 2.145 76 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 76 Y C 2.104 178.145 175.900 0.235 0.000 1.145 76 Y CA 1.547 59.736 58.100 0.149 0.000 1.148 76 Y CB -0.680 37.889 38.460 0.183 0.000 0.981 76 Y HN 0.184 nan 8.280 nan 0.000 0.507 77 A N 0.486 123.458 122.820 0.253 0.000 1.883 77 A HA -0.262 4.058 4.320 0.000 0.000 0.217 77 A C 2.401 179.955 177.584 -0.049 0.000 1.186 77 A CA 2.072 54.245 52.037 0.226 0.000 0.624 77 A CB -0.895 18.274 19.000 0.282 0.000 0.822 77 A HN 0.547 nan 8.150 nan 0.000 0.444 78 R N -0.101 120.387 120.500 -0.020 0.000 2.073 78 R HA -0.168 4.173 4.340 0.000 0.000 0.234 78 R C 2.015 178.238 176.300 -0.129 0.000 1.134 78 R CA 1.865 57.923 56.100 -0.069 0.000 0.952 78 R CB -0.299 29.985 30.300 -0.025 0.000 0.850 78 R HN 0.697 nan 8.270 nan 0.000 0.433 79 E N -0.293 119.842 120.200 -0.107 0.000 2.204 79 E HA -0.123 4.227 4.350 0.000 0.000 0.194 79 E C 1.135 177.594 176.600 -0.236 0.000 0.989 79 E CA 0.691 57.018 56.400 -0.122 0.000 0.824 79 E CB -0.004 29.673 29.700 -0.039 0.000 0.756 79 E HN 0.410 nan 8.360 nan 0.000 0.477 80 N N 0.834 119.299 118.700 -0.391 0.000 2.336 80 N HA -0.027 4.713 4.740 0.000 0.000 0.189 80 N C -0.615 174.348 175.510 -0.911 0.000 1.113 80 N CA 0.297 52.974 53.050 -0.622 0.000 0.858 80 N CB 0.511 38.519 38.487 -0.798 0.000 0.970 80 N HN 0.158 nan 8.380 nan 0.000 0.471 81 E N 0.616 120.454 120.200 -0.603 0.000 2.340 81 E HA -0.175 4.175 4.350 0.000 0.000 0.240 81 E C -0.954 175.330 176.600 -0.527 0.000 1.154 81 E CA 0.585 56.697 56.400 -0.481 0.000 0.717 81 E CB -1.552 27.929 29.700 -0.365 0.000 1.250 81 E HN 0.436 nan 8.360 nan 0.000 0.386 82 H N -0.467 118.451 119.070 -0.252 0.000 2.600 82 H HA 0.203 4.759 4.556 0.000 0.000 0.357 82 H C -1.895 173.391 175.328 -0.070 0.000 1.106 82 H CA -2.412 53.517 56.048 -0.199 0.000 1.193 82 H CB 1.389 30.918 29.762 -0.387 0.000 1.594 82 H HN -0.078 nan 8.280 nan 0.000 0.526 83 P HA -0.009 nan 4.420 nan 0.000 0.269 83 P C 0.313 177.686 177.300 0.122 0.000 1.461 83 P CA 0.003 63.152 63.100 0.081 0.000 0.809 83 P CB 0.164 31.901 31.700 0.061 0.000 1.503 84 L N 1.053 122.386 121.223 0.182 0.000 2.562 84 L HA 0.090 4.430 4.340 0.000 0.000 0.271 84 L C 0.131 177.090 176.870 0.149 0.000 1.167 84 L CA 0.182 55.148 54.840 0.209 0.000 0.917 84 L CB 0.218 42.493 42.059 0.360 0.000 1.187 84 L HN 0.067 nan 8.230 nan 0.000 0.482 85 L N 5.902 127.193 121.223 0.113 0.000 2.282 85 L HA 0.329 4.669 4.340 0.000 0.000 0.288 85 L C -0.572 176.347 176.870 0.082 0.000 1.033 85 L CA -0.333 54.557 54.840 0.084 0.000 0.807 85 L CB 1.753 43.852 42.059 0.067 0.000 1.209 85 L HN 0.705 nan 8.230 nan 0.000 0.423 86 C N 4.090 123.433 119.300 0.071 0.000 2.382 86 C HA 0.835 5.295 4.460 0.000 0.000 0.327 86 C C 0.411 175.441 174.990 0.067 0.000 1.250 86 C CA -0.153 58.911 59.018 0.077 0.000 1.707 86 C CB 0.986 28.769 27.740 0.072 0.000 2.272 86 C HN 0.924 nan 8.230 nan 0.000 0.506 87 T N 3.895 118.497 114.554 0.081 0.000 2.887 87 T HA 0.650 5.000 4.350 0.000 0.000 0.292 87 T C -0.910 173.856 174.700 0.110 0.000 1.087 87 T CA -0.764 61.384 62.100 0.080 0.000 1.009 87 T CB 1.092 70.004 68.868 0.072 0.000 1.203 87 T HN 0.658 nan 8.240 nan 0.000 0.518 88 L N 0.957 122.250 121.223 0.117 0.000 2.322 88 L HA 0.738 5.078 4.340 0.000 0.000 0.279 88 L C -0.390 176.618 176.870 0.229 0.000 1.036 88 L CA -0.723 54.228 54.840 0.184 0.000 0.807 88 L CB 1.695 43.836 42.059 0.136 0.000 1.226 88 L HN 0.819 nan 8.230 nan 0.000 0.433 89 E N 3.104 123.479 120.200 0.291 0.000 2.265 89 E HA 0.257 4.607 4.350 0.000 0.000 0.262 89 E C -0.843 175.761 176.600 0.007 0.000 0.889 89 E CA -0.619 55.877 56.400 0.159 0.000 0.789 89 E CB 1.510 31.265 29.700 0.092 0.000 1.221 89 E HN 0.328 nan 8.360 nan 0.000 0.414 90 K N 2.725 122.999 120.400 -0.210 0.000 2.188 90 K HA 0.552 4.872 4.320 0.000 0.000 0.246 90 K C -0.110 176.268 176.600 -0.370 0.000 1.026 90 K CA 0.542 56.404 56.287 -0.708 0.000 0.871 90 K CB 0.309 32.520 32.500 -0.482 0.000 1.042 90 K HN 0.821 nan 8.250 nan 0.000 0.509 91 A N 0.000 122.602 122.820 -0.364 0.000 2.254 91 A HA 0.000 4.320 4.320 0.000 0.000 0.244 91 A CA 0.000 51.928 52.037 -0.181 0.000 0.836 91 A CB 0.000 18.930 19.000 -0.116 0.000 0.831 91 A HN 0.000 nan 8.150 nan 0.000 0.486