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 1fwi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELTPREKDK LLLFTAALVA ERRLARGLKL NYPESVALIS AFIMEGARDG DATA SEQUENCE KSVASLMEEG RHVLTREQVM EGVPEMIPDI QVEATFPDGS KLVTVHNPII 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 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 E N 2.313 122.503 120.200 -0.017 0.000 2.230 2 E HA -0.135 4.215 4.350 0.000 0.000 0.206 2 E C -1.007 175.584 176.600 -0.016 0.000 1.309 2 E CA 0.500 56.892 56.400 -0.014 0.000 0.697 2 E CB -1.620 28.073 29.700 -0.012 0.000 1.146 2 E HN 0.479 nan 8.360 nan 0.000 0.363 3 L N 0.897 122.109 121.223 -0.018 0.000 2.410 3 L HA 0.193 4.533 4.340 0.000 0.000 0.273 3 L C 1.400 178.262 176.870 -0.013 0.000 1.144 3 L CA 0.125 54.953 54.840 -0.019 0.000 0.863 3 L CB 0.289 42.335 42.059 -0.022 0.000 1.140 3 L HN 0.291 nan 8.230 nan 0.000 0.463 4 T N 0.138 114.684 114.554 -0.012 0.000 2.816 4 T HA 0.238 4.588 4.350 0.000 0.000 0.282 4 T C -1.811 172.885 174.700 -0.006 0.000 0.993 4 T CA -1.681 60.414 62.100 -0.008 0.000 0.994 4 T CB 1.173 70.037 68.868 -0.007 0.000 1.025 4 T HN 0.314 nan 8.240 nan 0.000 0.529 5 P HA -0.147 nan 4.420 nan 0.000 0.215 5 P C 1.819 179.119 177.300 0.000 0.000 1.153 5 P CA 1.156 64.256 63.100 -0.000 0.000 0.853 5 P CB -0.050 31.652 31.700 0.002 0.000 0.788 6 R N 0.348 120.848 120.500 0.000 0.000 2.096 6 R HA -0.121 4.219 4.340 0.000 0.000 0.235 6 R C 1.763 178.060 176.300 -0.004 0.000 1.127 6 R CA 1.560 57.660 56.100 0.001 0.000 0.968 6 R CB -1.198 29.104 30.300 0.003 0.000 0.861 6 R HN 0.214 nan 8.270 nan 0.000 0.440 7 E N 1.103 121.297 120.200 -0.011 0.000 2.072 7 E HA -0.101 4.249 4.350 0.000 0.000 0.191 7 E C 1.944 178.533 176.600 -0.020 0.000 0.985 7 E CA 1.241 57.628 56.400 -0.022 0.000 0.801 7 E CB 0.094 29.776 29.700 -0.029 0.000 0.750 7 E HN 0.390 nan 8.360 nan 0.000 0.452 8 K N 0.540 120.932 120.400 -0.012 0.000 2.148 8 K HA -0.153 4.167 4.320 0.000 0.000 0.204 8 K C 1.764 178.367 176.600 0.005 0.000 1.050 8 K CA 1.219 57.502 56.287 -0.006 0.000 0.942 8 K CB -0.019 32.480 32.500 -0.003 0.000 0.724 8 K HN 0.023 nan 8.250 nan 0.000 0.446 9 D N 1.019 121.423 120.400 0.007 0.000 2.117 9 D HA -0.116 4.524 4.640 0.000 0.000 0.198 9 D C 1.644 177.957 176.300 0.022 0.000 0.982 9 D CA 1.131 55.140 54.000 0.014 0.000 0.828 9 D CB 0.227 41.034 40.800 0.012 0.000 0.967 9 D HN -0.077 nan 8.370 nan 0.000 0.464 10 K N 0.092 120.501 120.400 0.016 0.000 2.280 10 K HA -0.044 4.276 4.320 0.000 0.000 0.202 10 K C 2.218 178.851 176.600 0.055 0.000 1.047 10 K CA 0.193 56.496 56.287 0.027 0.000 0.942 10 K CB -0.256 32.247 32.500 0.005 0.000 0.739 10 K HN 0.331 nan 8.250 nan 0.000 0.457 11 L N 0.720 121.966 121.223 0.037 0.000 2.141 11 L HA -0.118 4.222 4.340 0.000 0.000 0.209 11 L C 2.417 179.364 176.870 0.128 0.000 1.094 11 L CA 0.546 55.428 54.840 0.070 0.000 0.763 11 L CB -0.294 41.780 42.059 0.024 0.000 0.908 11 L HN 0.145 nan 8.230 nan 0.000 0.437 12 L N -0.545 120.725 121.223 0.078 0.000 2.056 12 L HA -0.230 4.110 4.340 0.000 0.000 0.207 12 L C 2.473 179.382 176.870 0.066 0.000 1.078 12 L CA 1.081 55.959 54.840 0.063 0.000 0.749 12 L CB -0.036 42.045 42.059 0.037 0.000 0.901 12 L HN 0.202 nan 8.230 nan 0.000 0.433 13 L N -0.574 120.692 121.223 0.072 0.000 2.046 13 L HA -0.221 4.119 4.340 0.000 0.000 0.208 13 L C 2.233 179.154 176.870 0.085 0.000 1.077 13 L CA 1.858 56.733 54.840 0.059 0.000 0.747 13 L CB -0.876 41.215 42.059 0.054 0.000 0.896 13 L HN 0.355 nan 8.230 nan 0.000 0.432 14 F N 0.035 119.976 119.950 -0.016 0.000 2.102 14 F HA -0.227 4.300 4.527 0.000 0.000 0.298 14 F C 2.211 178.004 175.800 -0.011 0.000 1.105 14 F CA 2.238 60.229 58.000 -0.015 0.000 1.239 14 F CB -0.723 38.266 39.000 -0.018 0.000 0.991 14 F HN 0.092 nan 8.300 nan 0.000 0.474 15 T N 0.598 115.179 114.554 0.045 0.000 2.821 15 T HA -0.108 4.242 4.350 0.000 0.000 0.267 15 T C 2.219 176.853 174.700 -0.110 0.000 1.046 15 T CA 1.216 63.279 62.100 -0.061 0.000 1.139 15 T CB -0.792 68.112 68.868 0.061 0.000 0.871 15 T HN 0.377 nan 8.240 nan 0.000 0.454 16 A N 1.459 124.240 122.820 -0.065 0.000 1.933 16 A HA 0.206 4.526 4.320 0.000 0.000 0.218 16 A C 2.614 180.135 177.584 -0.105 0.000 1.175 16 A CA 1.655 53.652 52.037 -0.067 0.000 0.628 16 A CB -0.974 18.000 19.000 -0.043 0.000 0.814 16 A HN 0.505 nan 8.150 nan 0.000 0.444 17 A N -0.485 122.251 122.820 -0.141 0.000 2.015 17 A HA 0.068 4.388 4.320 0.000 0.000 0.219 17 A C 2.103 179.562 177.584 -0.208 0.000 1.163 17 A CA 1.170 53.113 52.037 -0.156 0.000 0.646 17 A CB -0.468 18.446 19.000 -0.144 0.000 0.806 17 A HN 0.467 nan 8.150 nan 0.000 0.448 18 L N -0.476 120.565 121.223 -0.303 0.000 2.083 18 L HA -0.161 4.179 4.340 0.000 0.000 0.209 18 L C 2.522 179.302 176.870 -0.150 0.000 1.083 18 L CA 1.116 55.791 54.840 -0.275 0.000 0.752 18 L CB -0.496 41.371 42.059 -0.321 0.000 0.899 18 L HN 0.276 nan 8.230 nan 0.000 0.433 19 V N 0.036 119.878 119.914 -0.120 0.000 2.261 19 V HA -0.298 3.822 4.120 0.000 0.000 0.246 19 V C 2.749 178.803 176.094 -0.067 0.000 1.047 19 V CA 1.880 64.134 62.300 -0.076 0.000 1.015 19 V CB -1.012 30.775 31.823 -0.060 0.000 0.642 19 V HN 0.487 nan 8.190 nan 0.000 0.446 20 A N -0.434 122.342 122.820 -0.074 0.000 1.902 20 A HA -0.279 4.041 4.320 0.000 0.000 0.217 20 A C 2.306 179.856 177.584 -0.058 0.000 1.181 20 A CA 1.998 53.998 52.037 -0.062 0.000 0.623 20 A CB -0.566 18.393 19.000 -0.069 0.000 0.818 20 A HN 0.635 nan 8.150 nan 0.000 0.443 21 E N -0.301 119.857 120.200 -0.071 0.000 2.085 21 E HA -0.240 4.110 4.350 0.000 0.000 0.194 21 E C 2.240 178.812 176.600 -0.046 0.000 0.994 21 E CA 1.312 57.676 56.400 -0.059 0.000 0.801 21 E CB -0.095 29.558 29.700 -0.078 0.000 0.743 21 E HN 0.607 nan 8.360 nan 0.000 0.453 22 R N -0.245 120.225 120.500 -0.050 0.000 2.092 22 R HA -0.028 4.312 4.340 0.000 0.000 0.231 22 R C 2.551 178.834 176.300 -0.029 0.000 1.119 22 R CA 1.270 57.349 56.100 -0.037 0.000 0.970 22 R CB -0.046 30.232 30.300 -0.038 0.000 0.864 22 R HN 0.095 nan 8.270 nan 0.000 0.440 23 R N 0.080 120.561 120.500 -0.031 0.000 2.090 23 R HA -0.074 4.266 4.340 0.000 0.000 0.228 23 R C 2.164 178.451 176.300 -0.022 0.000 1.110 23 R CA 0.818 56.903 56.100 -0.024 0.000 0.973 23 R CB -0.339 29.946 30.300 -0.024 0.000 0.869 23 R HN 0.093 nan 8.270 nan 0.000 0.440 24 L N 0.841 122.049 121.223 -0.026 0.000 2.083 24 L HA -0.066 4.274 4.340 0.000 0.000 0.209 24 L C 2.179 179.038 176.870 -0.018 0.000 1.083 24 L CA 1.805 56.631 54.840 -0.023 0.000 0.752 24 L CB -0.520 41.522 42.059 -0.028 0.000 0.899 24 L HN 0.124 nan 8.230 nan 0.000 0.433 25 A N -0.625 122.184 122.820 -0.019 0.000 2.019 25 A HA -0.171 4.149 4.320 0.000 0.000 0.219 25 A C 2.321 179.898 177.584 -0.012 0.000 1.164 25 A CA 1.406 53.434 52.037 -0.014 0.000 0.644 25 A CB -0.532 18.459 19.000 -0.015 0.000 0.805 25 A HN 0.509 nan 8.150 nan 0.000 0.449 26 R N -1.455 119.038 120.500 -0.012 0.000 2.307 26 R HA 0.113 4.453 4.340 0.000 0.000 0.199 26 R C 1.186 177.481 176.300 -0.009 0.000 1.000 26 R CA 0.618 56.712 56.100 -0.010 0.000 1.023 26 R CB -0.124 30.170 30.300 -0.010 0.000 0.908 26 R HN 0.727 nan 8.270 nan 0.000 0.473 27 G N 1.052 109.846 108.800 -0.010 0.000 2.131 27 G HA2 -0.224 3.736 3.960 0.000 0.000 0.223 27 G HA3 -0.224 3.736 3.960 0.000 0.000 0.223 27 G C 0.004 174.899 174.900 -0.008 0.000 0.990 27 G CA -0.402 44.693 45.100 -0.008 0.000 0.671 27 G HN 0.121 nan 8.290 nan 0.000 0.521 28 L N 0.013 121.230 121.223 -0.009 0.000 2.395 28 L HA 0.433 4.773 4.340 0.000 0.000 0.269 28 L C 0.930 177.794 176.870 -0.009 0.000 1.133 28 L CA -0.527 54.308 54.840 -0.008 0.000 0.812 28 L CB 0.866 42.919 42.059 -0.009 0.000 1.125 28 L HN 0.008 nan 8.230 nan 0.000 0.452 29 K N 3.229 123.626 120.400 -0.005 0.000 2.276 29 K HA 0.377 4.697 4.320 0.000 0.000 0.285 29 K C -0.629 175.969 176.600 -0.003 0.000 1.062 29 K CA -0.360 55.924 56.287 -0.004 0.000 0.918 29 K CB 0.779 33.279 32.500 -0.000 0.000 1.055 29 K HN 0.403 nan 8.250 nan 0.000 0.477 30 L N 3.338 124.557 121.223 -0.007 0.000 2.467 30 L HA 0.008 4.348 4.340 0.000 0.000 0.270 30 L C 0.904 177.778 176.870 0.007 0.000 1.205 30 L CA -0.378 54.457 54.840 -0.008 0.000 0.828 30 L CB -0.048 41.998 42.059 -0.023 0.000 1.101 30 L HN 0.753 nan 8.230 nan 0.000 0.479 31 N N 0.602 119.310 118.700 0.013 0.000 2.566 31 N HA -0.009 4.731 4.740 0.000 0.000 0.299 31 N C 0.651 176.201 175.510 0.067 0.000 1.277 31 N CA -0.372 52.707 53.050 0.048 0.000 0.965 31 N CB 0.014 38.533 38.487 0.052 0.000 1.142 31 N HN 0.561 nan 8.380 nan 0.000 0.596 32 Y N 0.483 120.777 120.300 -0.010 0.000 2.049 32 Y HA 0.013 4.563 4.550 0.000 0.000 0.277 32 Y C -0.890 175.004 175.900 -0.009 0.000 1.143 32 Y CA 2.313 60.408 58.100 -0.009 0.000 1.115 32 Y CB -1.406 37.050 38.460 -0.006 0.000 0.975 32 Y HN 0.480 nan 8.280 nan 0.000 0.487 33 P HA -0.170 nan 4.420 nan 0.000 0.217 33 P C 0.893 178.072 177.300 -0.203 0.000 1.150 33 P CA 2.128 65.057 63.100 -0.285 0.000 0.832 33 P CB -0.062 31.598 31.700 -0.067 0.000 0.787 34 E N 0.080 120.210 120.200 -0.117 0.000 2.077 34 E HA -0.104 4.247 4.350 0.000 0.000 0.193 34 E C 2.338 178.875 176.600 -0.106 0.000 0.989 34 E CA 1.339 57.685 56.400 -0.090 0.000 0.800 34 E CB -0.392 29.276 29.700 -0.053 0.000 0.746 34 E HN 0.219 nan 8.360 nan 0.000 0.452 35 S N 0.374 116.003 115.700 -0.118 0.000 2.356 35 S HA -0.131 4.339 4.470 0.000 0.000 0.223 35 S C 2.209 176.726 174.600 -0.138 0.000 1.032 35 S CA 0.953 59.088 58.200 -0.108 0.000 1.005 35 S CB -0.148 63.003 63.200 -0.081 0.000 0.867 35 S HN 0.057 nan 8.310 nan 0.000 0.449 36 V N 1.933 121.709 119.914 -0.231 0.000 2.343 36 V HA -0.180 3.940 4.120 0.000 0.000 0.247 36 V C 2.607 178.625 176.094 -0.128 0.000 1.051 36 V CA 1.675 63.848 62.300 -0.213 0.000 1.036 36 V CB -1.176 30.432 31.823 -0.359 0.000 0.654 36 V HN 0.535 nan 8.190 nan 0.000 0.451 37 A N -0.360 122.385 122.820 -0.125 0.000 1.898 37 A HA -0.166 4.154 4.320 0.000 0.000 0.216 37 A C 2.158 179.714 177.584 -0.048 0.000 1.181 37 A CA 1.938 53.929 52.037 -0.076 0.000 0.620 37 A CB -0.534 18.418 19.000 -0.081 0.000 0.819 37 A HN 0.434 nan 8.150 nan 0.000 0.442 38 L N 0.098 121.288 121.223 -0.055 0.000 1.994 38 L HA -0.118 4.222 4.340 0.000 0.000 0.208 38 L C 2.309 179.189 176.870 0.017 0.000 1.071 38 L CA 1.852 56.674 54.840 -0.030 0.000 0.745 38 L CB -0.358 41.672 42.059 -0.048 0.000 0.892 38 L HN 0.450 nan 8.230 nan 0.000 0.431 39 I N -1.489 119.075 120.570 -0.010 0.000 2.286 39 I HA -0.277 3.893 4.170 0.000 0.000 0.248 39 I C 2.398 178.581 176.117 0.110 0.000 1.115 39 I CA 1.191 62.503 61.300 0.020 0.000 1.392 39 I CB -0.482 37.495 38.000 -0.037 0.000 1.065 39 I HN 0.202 nan 8.210 nan 0.000 0.418 40 S N 0.862 116.594 115.700 0.053 0.000 2.356 40 S HA -0.165 4.305 4.470 0.000 0.000 0.223 40 S C 2.282 176.930 174.600 0.079 0.000 1.032 40 S CA 1.458 59.692 58.200 0.056 0.000 1.005 40 S CB -0.351 62.858 63.200 0.015 0.000 0.867 40 S HN 0.550 nan 8.310 nan 0.000 0.449 41 A N 0.738 123.606 122.820 0.079 0.000 1.972 41 A HA -0.056 4.264 4.320 0.000 0.000 0.219 41 A C 1.873 179.518 177.584 0.103 0.000 1.169 41 A CA 1.302 53.392 52.037 0.089 0.000 0.635 41 A CB -0.816 18.224 19.000 0.066 0.000 0.810 41 A HN 0.521 nan 8.150 nan 0.000 0.446 42 F N 0.818 120.767 119.950 -0.002 0.000 2.095 42 F HA -0.192 4.335 4.527 0.000 0.000 0.298 42 F C 1.912 177.711 175.800 -0.002 0.000 1.104 42 F CA 1.948 59.948 58.000 0.001 0.000 1.232 42 F CB -0.248 38.751 39.000 -0.001 0.000 0.987 42 F HN 0.188 nan 8.300 nan 0.000 0.475 43 I N 0.024 120.634 120.570 0.066 0.000 2.226 43 I HA -0.358 3.812 4.170 0.000 0.000 0.245 43 I C 2.475 178.499 176.117 -0.155 0.000 1.100 43 I CA 1.530 62.806 61.300 -0.040 0.000 1.374 43 I CB -0.487 37.576 38.000 0.105 0.000 1.057 43 I HN 0.241 nan 8.210 nan 0.000 0.413 44 M N -0.153 119.386 119.600 -0.103 0.000 2.159 44 M HA -0.193 4.287 4.480 0.000 0.000 0.263 44 M C 2.125 178.301 176.300 -0.206 0.000 1.063 44 M CA 1.547 56.762 55.300 -0.142 0.000 1.110 44 M CB -0.441 32.127 32.600 -0.054 0.000 1.374 44 M HN 0.160 nan 8.290 nan 0.000 0.411 45 E N 0.110 120.196 120.200 -0.191 0.000 2.152 45 E HA -0.051 4.299 4.350 0.000 0.000 0.192 45 E C 2.132 178.565 176.600 -0.279 0.000 0.983 45 E CA 1.227 57.507 56.400 -0.199 0.000 0.818 45 E CB -0.548 29.061 29.700 -0.152 0.000 0.758 45 E HN 0.578 nan 8.360 nan 0.000 0.467 46 G N 1.338 109.909 108.800 -0.382 0.000 2.418 46 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 46 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 46 G C 1.744 176.458 174.900 -0.310 0.000 1.158 46 G CA 1.231 46.120 45.100 -0.353 0.000 0.771 46 G HN 0.393 nan 8.290 nan 0.000 0.545 47 A N 0.684 123.208 122.820 -0.492 0.000 1.933 47 A HA 0.001 4.321 4.320 0.000 0.000 0.218 47 A C 2.336 179.618 177.584 -0.503 0.000 1.175 47 A CA 2.086 53.577 52.037 -0.911 0.000 0.628 47 A CB -0.377 17.691 19.000 -1.553 0.000 0.814 47 A HN 0.305 nan 8.150 nan 0.000 0.444 48 R N 0.514 120.809 120.500 -0.342 0.000 2.120 48 R HA -0.108 4.232 4.340 0.000 0.000 0.234 48 R C 1.025 177.235 176.300 -0.150 0.000 1.123 48 R CA 1.905 57.879 56.100 -0.211 0.000 0.975 48 R CB -0.634 29.566 30.300 -0.168 0.000 0.866 48 R HN 0.460 nan 8.270 nan 0.000 0.446 49 D N -1.243 119.067 120.400 -0.151 0.000 2.269 49 D HA 0.078 4.718 4.640 0.000 0.000 0.208 49 D C 0.870 177.132 176.300 -0.063 0.000 0.963 49 D CA 1.520 55.462 54.000 -0.097 0.000 0.864 49 D CB 0.137 40.877 40.800 -0.099 0.000 0.936 49 D HN 0.476 nan 8.370 nan 0.000 0.505 50 G N 0.575 109.335 108.800 -0.068 0.000 2.138 50 G HA2 -0.231 3.729 3.960 0.000 0.000 0.193 50 G HA3 -0.231 3.729 3.960 0.000 0.000 0.193 50 G C 0.205 175.147 174.900 0.070 0.000 0.998 50 G CA -0.352 44.755 45.100 0.012 0.000 0.668 50 G HN 0.238 nan 8.290 nan 0.000 0.516 51 K N 1.077 121.511 120.400 0.057 0.000 2.219 51 K HA 0.487 4.807 4.320 0.000 0.000 0.258 51 K C 1.237 177.985 176.600 0.247 0.000 1.008 51 K CA 0.382 56.733 56.287 0.105 0.000 0.928 51 K CB 0.781 33.317 32.500 0.059 0.000 0.983 51 K HN 0.491 nan 8.250 nan 0.000 0.484 52 S N -0.030 115.771 115.700 0.167 0.000 2.614 52 S HA 0.062 4.532 4.470 0.000 0.000 0.265 52 S C 1.419 176.083 174.600 0.107 0.000 1.303 52 S CA -0.949 57.319 58.200 0.114 0.000 1.000 52 S CB 1.177 64.400 63.200 0.039 0.000 0.935 52 S HN 0.330 nan 8.310 nan 0.000 0.551 53 V N 1.837 121.686 119.914 -0.110 0.000 2.287 53 V HA -0.202 3.918 4.120 0.000 0.000 0.248 53 V C 2.992 179.094 176.094 0.013 0.000 1.053 53 V CA 2.439 64.673 62.300 -0.110 0.000 1.027 53 V CB -1.793 29.873 31.823 -0.262 0.000 0.646 53 V HN 1.035 nan 8.190 nan 0.000 0.447 54 A N -0.336 122.485 122.820 0.002 0.000 1.892 54 A HA -0.267 4.053 4.320 0.000 0.000 0.218 54 A C 2.481 180.105 177.584 0.066 0.000 1.188 54 A CA 2.597 54.653 52.037 0.032 0.000 0.631 54 A CB -0.833 18.179 19.000 0.020 0.000 0.822 54 A HN 0.536 nan 8.150 nan 0.000 0.447 55 S N -0.209 115.538 115.700 0.078 0.000 2.368 55 S HA -0.083 4.387 4.470 0.000 0.000 0.225 55 S C 1.829 176.510 174.600 0.135 0.000 1.030 55 S CA 1.480 59.740 58.200 0.100 0.000 0.999 55 S CB -0.465 62.792 63.200 0.095 0.000 0.844 55 S HN 0.501 nan 8.310 nan 0.000 0.459 56 L N 0.952 122.264 121.223 0.149 0.000 2.093 56 L HA -0.075 4.266 4.340 0.000 0.000 0.208 56 L C 2.475 179.445 176.870 0.167 0.000 1.085 56 L CA 1.038 55.987 54.840 0.183 0.000 0.755 56 L CB -0.571 41.605 42.059 0.194 0.000 0.904 56 L HN 0.341 nan 8.230 nan 0.000 0.435 57 M N -0.680 118.992 119.600 0.121 0.000 2.267 57 M HA -0.231 4.249 4.480 0.000 0.000 0.263 57 M C 2.109 178.462 176.300 0.089 0.000 1.063 57 M CA 1.561 56.916 55.300 0.091 0.000 1.090 57 M CB -0.282 32.367 32.600 0.081 0.000 1.392 57 M HN 0.180 nan 8.290 nan 0.000 0.422 58 E N 0.756 121.022 120.200 0.111 0.000 2.079 58 E HA -0.076 4.274 4.350 0.000 0.000 0.191 58 E C 1.613 178.311 176.600 0.162 0.000 0.961 58 E CA 1.159 57.631 56.400 0.120 0.000 0.823 58 E CB -0.014 29.768 29.700 0.138 0.000 0.789 58 E HN 0.421 nan 8.360 nan 0.000 0.459 59 E N -0.177 120.158 120.200 0.225 0.000 2.160 59 E HA -0.125 4.225 4.350 0.000 0.000 0.195 59 E C 1.885 178.589 176.600 0.174 0.000 0.991 59 E CA 0.875 57.455 56.400 0.300 0.000 0.810 59 E CB -0.275 29.659 29.700 0.391 0.000 0.742 59 E HN 0.431 nan 8.360 nan 0.000 0.466 60 G N 1.105 110.003 108.800 0.163 0.000 2.498 60 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 60 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 60 G C 1.377 176.195 174.900 -0.137 0.000 1.119 60 G CA 0.132 45.253 45.100 0.036 0.000 0.766 60 G HN 0.148 nan 8.290 nan 0.000 0.552 61 R N -0.265 120.101 120.500 -0.223 0.000 2.310 61 R HA 0.131 4.471 4.340 0.000 0.000 0.202 61 R C 0.434 176.382 176.300 -0.588 0.000 0.933 61 R CA 0.225 56.092 56.100 -0.389 0.000 1.054 61 R CB 0.123 30.162 30.300 -0.435 0.000 0.985 61 R HN 0.382 nan 8.270 nan 0.000 0.489 62 H N -0.700 118.303 119.070 -0.111 0.000 2.567 62 H HA 0.170 4.727 4.556 0.000 0.000 0.267 62 H C 1.270 176.473 175.328 -0.209 0.000 1.148 62 H CA -0.117 55.858 56.048 -0.122 0.000 1.031 62 H CB 0.820 30.536 29.762 -0.077 0.000 1.691 62 H HN -0.068 nan 8.280 nan 0.000 0.588 63 V N 0.237 120.005 119.914 -0.243 0.000 2.379 63 V HA 0.022 4.142 4.120 0.000 0.000 0.243 63 V C 1.001 176.994 176.094 -0.169 0.000 1.035 63 V CA 1.101 63.204 62.300 -0.329 0.000 1.035 63 V CB 0.311 31.848 31.823 -0.478 0.000 0.673 63 V HN 0.124 nan 8.190 nan 0.000 0.457 64 L N 0.088 121.235 121.223 -0.127 0.000 2.401 64 L HA 0.557 4.897 4.340 0.000 0.000 0.266 64 L C -0.085 176.753 176.870 -0.053 0.000 0.991 64 L CA -0.304 54.490 54.840 -0.077 0.000 0.818 64 L CB 2.364 44.380 42.059 -0.071 0.000 1.321 64 L HN 0.233 nan 8.230 nan 0.000 0.413 65 T N -2.458 112.078 114.554 -0.031 0.000 2.948 65 T HA 0.344 4.694 4.350 0.000 0.000 0.285 65 T C 0.819 175.512 174.700 -0.013 0.000 1.019 65 T CA -0.746 61.345 62.100 -0.016 0.000 1.013 65 T CB 1.798 70.665 68.868 -0.002 0.000 1.117 65 T HN 0.641 nan 8.240 nan 0.000 0.533 66 R N 0.529 121.025 120.500 -0.006 0.000 2.159 66 R HA -0.106 4.234 4.340 0.000 0.000 0.237 66 R C 2.011 178.311 176.300 -0.001 0.000 1.131 66 R CA 1.724 57.823 56.100 -0.002 0.000 0.982 66 R CB -0.135 30.166 30.300 0.001 0.000 0.868 66 R HN 0.851 nan 8.270 nan 0.000 0.453 67 E N -0.079 120.119 120.200 -0.002 0.000 2.502 67 E HA -0.146 4.204 4.350 0.000 0.000 0.194 67 E C 0.693 177.290 176.600 -0.005 0.000 1.062 67 E CA 0.621 57.019 56.400 -0.002 0.000 0.867 67 E CB 0.221 29.920 29.700 -0.001 0.000 0.888 67 E HN 0.526 nan 8.360 nan 0.000 0.510 68 Q N 0.835 120.630 119.800 -0.008 0.000 2.282 68 Q HA 0.164 4.504 4.340 0.000 0.000 0.206 68 Q C 0.629 176.623 176.000 -0.010 0.000 0.878 68 Q CA 0.091 55.887 55.803 -0.011 0.000 0.944 68 Q CB 1.392 30.119 28.738 -0.018 0.000 1.100 68 Q HN 0.255 nan 8.270 nan 0.000 0.509 69 V N -3.337 116.574 119.914 -0.005 0.000 3.074 69 V HA 0.519 4.639 4.120 0.000 0.000 0.314 69 V C -0.141 175.958 176.094 0.008 0.000 1.117 69 V CA -1.358 60.943 62.300 0.001 0.000 1.014 69 V CB 1.760 33.586 31.823 0.005 0.000 1.057 69 V HN 0.020 nan 8.190 nan 0.000 0.438 70 M N 1.720 121.329 119.600 0.014 0.000 2.240 70 M HA 0.252 4.732 4.480 0.000 0.000 0.317 70 M C 0.512 176.822 176.300 0.016 0.000 1.087 70 M CA 0.328 55.637 55.300 0.015 0.000 1.176 70 M CB 0.167 32.780 32.600 0.021 0.000 1.439 70 M HN 0.961 nan 8.290 nan 0.000 0.452 71 E N 0.429 120.636 120.200 0.011 0.000 2.414 71 E HA 0.125 4.475 4.350 0.000 0.000 0.263 71 E C 0.973 177.579 176.600 0.010 0.000 1.000 71 E CA 0.922 57.328 56.400 0.009 0.000 0.914 71 E CB 0.285 29.988 29.700 0.005 0.000 0.948 71 E HN 0.791 nan 8.360 nan 0.000 0.444 72 G N 2.564 111.369 108.800 0.009 0.000 2.253 72 G HA2 -0.338 3.622 3.960 0.000 0.000 0.251 72 G HA3 -0.338 3.622 3.960 0.000 0.000 0.251 72 G C 0.918 175.829 174.900 0.018 0.000 0.998 72 G CA 0.292 45.396 45.100 0.006 0.000 0.621 72 G HN 0.485 nan 8.290 nan 0.000 0.524 73 V N 2.033 121.968 119.914 0.036 0.000 2.295 73 V HA -0.116 4.004 4.120 0.000 0.000 0.246 73 V C 0.783 176.921 176.094 0.073 0.000 1.049 73 V CA 2.838 65.182 62.300 0.074 0.000 1.024 73 V CB -1.140 30.732 31.823 0.081 0.000 0.648 73 V HN 0.402 nan 8.190 nan 0.000 0.447 74 P HA -0.158 nan 4.420 nan 0.000 0.216 74 P C 1.359 178.681 177.300 0.037 0.000 1.150 74 P CA 1.326 64.446 63.100 0.034 0.000 0.843 74 P CB -0.002 31.708 31.700 0.017 0.000 0.787 75 E N -1.719 118.498 120.200 0.028 0.000 2.358 75 E HA 0.008 4.358 4.350 0.000 0.000 0.195 75 E C 1.713 178.323 176.600 0.016 0.000 1.010 75 E CA 0.823 57.233 56.400 0.018 0.000 0.856 75 E CB -0.650 29.053 29.700 0.005 0.000 0.795 75 E HN 0.294 nan 8.360 nan 0.000 0.504 76 M N -0.275 119.341 119.600 0.026 0.000 2.556 76 M HA 0.150 4.630 4.480 0.000 0.000 0.245 76 M C -0.009 176.354 176.300 0.105 0.000 1.128 76 M CA 0.575 55.872 55.300 -0.005 0.000 1.069 76 M CB 0.580 33.128 32.600 -0.087 0.000 1.469 76 M HN -0.061 nan 8.290 nan 0.000 0.494 77 I N 1.512 122.159 120.570 0.130 0.000 2.750 77 I HA 0.170 4.340 4.170 0.000 0.000 0.279 77 I C -1.661 174.501 176.117 0.075 0.000 1.206 77 I CA -1.348 60.036 61.300 0.141 0.000 1.101 77 I CB 0.894 38.971 38.000 0.129 0.000 1.431 77 I HN -0.085 nan 8.210 nan 0.000 0.551 78 P HA -0.070 nan 4.420 nan 0.000 0.223 78 P C -0.413 176.926 177.300 0.064 0.000 1.151 78 P CA 1.254 64.390 63.100 0.061 0.000 0.787 78 P CB -0.012 31.723 31.700 0.059 0.000 0.788 79 D N -2.288 118.135 120.400 0.038 0.000 2.710 79 D HA 0.495 5.135 4.640 0.000 0.000 0.276 79 D C -1.247 175.038 176.300 -0.026 0.000 1.267 79 D CA -0.790 53.197 54.000 -0.021 0.000 0.772 79 D CB 0.384 41.139 40.800 -0.076 0.000 1.299 79 D HN -0.181 nan 8.370 nan 0.000 0.421 80 I N -0.025 120.507 120.570 -0.063 0.000 2.619 80 I HA 0.348 4.518 4.170 0.000 0.000 0.292 80 I C -1.114 174.973 176.117 -0.051 0.000 1.100 80 I CA -0.612 60.664 61.300 -0.040 0.000 1.043 80 I CB 2.057 40.039 38.000 -0.031 0.000 1.239 80 I HN 0.341 nan 8.210 nan 0.000 0.420 81 Q N 4.769 124.554 119.800 -0.026 0.000 2.372 81 Q HA 0.793 5.133 4.340 0.000 0.000 0.273 81 Q C -1.499 174.507 176.000 0.010 0.000 1.078 81 Q CA -0.763 55.031 55.803 -0.015 0.000 0.806 81 Q CB 3.736 32.464 28.738 -0.017 0.000 1.332 81 Q HN 0.418 nan 8.270 nan 0.000 0.435 82 V N 1.199 121.131 119.914 0.030 0.000 3.077 82 V HA 0.404 4.524 4.120 0.000 0.000 0.299 82 V C -1.759 174.378 176.094 0.071 0.000 1.276 82 V CA -0.400 61.925 62.300 0.042 0.000 0.993 82 V CB 2.526 34.373 31.823 0.039 0.000 1.076 82 V HN 0.820 nan 8.190 nan 0.000 0.434 83 E N 3.063 123.304 120.200 0.068 0.000 2.244 83 E HA 0.872 5.222 4.350 0.000 0.000 0.266 83 E C -0.685 175.961 176.600 0.077 0.000 0.914 83 E CA -0.598 55.864 56.400 0.105 0.000 0.794 83 E CB 2.403 32.151 29.700 0.080 0.000 1.210 83 E HN 1.074 nan 8.360 nan 0.000 0.414 84 A N 0.921 123.806 122.820 0.108 0.000 2.599 84 A HA 0.510 4.830 4.320 0.000 0.000 0.290 84 A C -0.951 176.645 177.584 0.020 0.000 1.101 84 A CA -0.768 51.254 52.037 -0.025 0.000 0.674 84 A CB 1.652 20.533 19.000 -0.198 0.000 1.277 84 A HN 0.422 nan 8.150 nan 0.000 0.419 85 T N 1.956 116.475 114.554 -0.058 0.000 2.738 85 T HA 0.471 4.821 4.350 0.000 0.000 0.294 85 T C -0.398 174.267 174.700 -0.058 0.000 0.914 85 T CA 0.673 62.776 62.100 0.005 0.000 1.052 85 T CB -0.979 67.878 68.868 -0.018 0.000 0.897 85 T HN 0.308 nan 8.240 nan 0.000 0.522 86 F N 3.326 123.265 119.950 -0.019 0.000 2.362 86 F HA 0.306 4.833 4.527 0.000 0.000 0.311 86 F C -1.048 174.742 175.800 -0.017 0.000 1.161 86 F CA -2.371 55.617 58.000 -0.019 0.000 1.085 86 F CB 0.384 39.374 39.000 -0.015 0.000 1.311 86 F HN 0.348 nan 8.300 nan 0.000 0.524 87 P HA -0.156 nan 4.420 nan 0.000 0.219 87 P C 0.095 177.445 177.300 0.084 0.000 1.146 87 P CA 1.417 64.571 63.100 0.090 0.000 0.808 87 P CB -0.019 31.726 31.700 0.075 0.000 0.779 88 D N -1.451 119.014 120.400 0.109 0.000 2.587 88 D HA 0.289 4.929 4.640 0.000 0.000 0.233 88 D C 0.898 177.236 176.300 0.064 0.000 1.213 88 D CA -0.217 53.820 54.000 0.061 0.000 0.827 88 D CB -0.520 40.296 40.800 0.026 0.000 1.006 88 D HN 0.127 nan 8.370 nan 0.000 0.490 89 G N -0.000 108.857 108.800 0.095 0.000 2.660 89 G HA2 -0.168 3.792 3.960 0.000 0.000 0.247 89 G HA3 -0.168 3.792 3.960 0.000 0.000 0.247 89 G C -0.475 174.513 174.900 0.147 0.000 1.328 89 G CA -0.503 44.649 45.100 0.087 0.000 0.884 89 G HN 0.245 nan 8.290 nan 0.000 0.531 90 S N 1.401 117.167 115.700 0.110 0.000 2.533 90 S HA 0.533 5.003 4.470 0.000 0.000 0.282 90 S C 0.266 174.935 174.600 0.114 0.000 1.304 90 S CA -0.006 58.278 58.200 0.140 0.000 1.063 90 S CB 0.922 64.170 63.200 0.080 0.000 0.881 90 S HN 0.640 nan 8.310 nan 0.000 0.493 91 K N 1.535 122.042 120.400 0.177 0.000 2.477 91 K HA 0.458 4.778 4.320 0.000 0.000 0.255 91 K C -1.150 175.499 176.600 0.083 0.000 0.952 91 K CA -0.872 55.405 56.287 -0.016 0.000 0.826 91 K CB 1.989 34.216 32.500 -0.454 0.000 1.331 91 K HN 0.453 nan 8.250 nan 0.000 0.437 92 L N 1.346 122.574 121.223 0.009 0.000 2.282 92 L HA 0.436 4.776 4.340 0.000 0.000 0.288 92 L C -1.115 175.772 176.870 0.030 0.000 1.033 92 L CA -0.462 54.403 54.840 0.041 0.000 0.807 92 L CB 1.465 43.534 42.059 0.017 0.000 1.209 92 L HN 0.300 nan 8.230 nan 0.000 0.423 93 V N 4.136 124.096 119.914 0.076 0.000 2.417 93 V HA 0.551 4.671 4.120 0.000 0.000 0.291 93 V C -0.048 176.053 176.094 0.012 0.000 1.024 93 V CA -0.403 61.936 62.300 0.066 0.000 0.861 93 V CB 1.658 33.570 31.823 0.148 0.000 0.985 93 V HN 0.869 nan 8.190 nan 0.000 0.436 94 T N 4.330 118.861 114.554 -0.038 0.000 2.809 94 T HA 0.497 4.847 4.350 0.000 0.000 0.284 94 T C -0.407 174.163 174.700 -0.216 0.000 0.992 94 T CA -0.374 61.633 62.100 -0.156 0.000 0.957 94 T CB 1.483 70.212 68.868 -0.231 0.000 0.942 94 T HN 0.329 nan 8.240 nan 0.000 0.439 95 V N 5.418 125.216 119.914 -0.194 0.000 2.328 95 V HA 0.302 4.422 4.120 0.000 0.000 0.278 95 V C 0.141 176.121 176.094 -0.191 0.000 1.021 95 V CA -0.911 61.314 62.300 -0.125 0.000 0.838 95 V CB 0.357 32.155 31.823 -0.042 0.000 0.999 95 V HN 0.831 nan 8.190 nan 0.000 0.447 96 H N 4.922 123.992 119.070 0.000 0.000 2.525 96 H HA 0.272 4.828 4.556 0.000 0.000 0.339 96 H C 0.417 175.735 175.328 -0.016 0.000 1.109 96 H CA -0.381 55.665 56.048 -0.002 0.000 1.352 96 H CB 0.854 30.616 29.762 0.000 0.000 1.461 96 H HN 0.672 nan 8.280 nan 0.000 0.533 97 N N 2.408 121.168 118.700 0.101 0.000 2.669 97 N HA -0.145 4.595 4.740 0.000 0.000 0.266 97 N C -1.703 173.805 175.510 -0.003 0.000 1.024 97 N CA 0.237 53.312 53.050 0.043 0.000 0.766 97 N CB -0.605 37.906 38.487 0.040 0.000 0.898 97 N HN 0.588 nan 8.380 nan 0.000 0.548 98 P HA -0.101 nan 4.420 nan 0.000 0.218 98 P C 0.649 177.900 177.300 -0.082 0.000 1.149 98 P CA 1.100 64.160 63.100 -0.066 0.000 0.817 98 P CB 0.446 32.112 31.700 -0.057 0.000 0.785 99 I N 1.570 122.112 120.570 -0.046 0.000 2.339 99 I HA 0.337 4.507 4.170 0.000 0.000 0.290 99 I C 0.662 176.763 176.117 -0.025 0.000 0.994 99 I CA -0.999 60.277 61.300 -0.040 0.000 1.191 99 I CB 1.238 39.225 38.000 -0.022 0.000 1.343 99 I HN -0.133 nan 8.210 nan 0.000 0.458 100 I N 0.000 120.554 120.570 -0.027 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 100 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494