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 1drz_1_A DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKXRG DATA SEQUENCE QAFVIFKEVS SATNALRSXQ GFPFYDKPXR IQYAKTDSDI IAKXK 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.307 177.300 0.012 0.000 1.155 4 P CA 0.000 63.105 63.100 0.008 0.000 0.800 4 P CB 0.000 31.702 31.700 0.004 0.000 0.726 5 E N -1.516 118.695 120.200 0.019 0.000 2.373 5 E HA 0.558 4.908 4.350 0.000 0.000 0.272 5 E C -1.407 175.226 176.600 0.056 0.000 1.231 5 E CA -0.797 55.628 56.400 0.042 0.000 0.906 5 E CB 0.610 30.342 29.700 0.053 0.000 1.397 5 E HN 0.469 nan 8.360 nan 0.000 0.410 6 T N -1.762 112.857 114.554 0.108 0.000 2.618 6 T HA 0.590 4.940 4.350 0.000 0.000 0.286 6 T C -0.524 174.234 174.700 0.097 0.000 1.027 6 T CA -1.270 60.881 62.100 0.085 0.000 1.063 6 T CB 0.540 69.441 68.868 0.055 0.000 1.440 6 T HN 0.413 nan 8.240 nan 0.000 0.505 7 R N 1.419 121.917 120.500 -0.003 0.000 2.694 7 R HA 0.390 4.731 4.340 0.000 0.000 0.268 7 R C -2.499 173.578 176.300 -0.372 0.000 1.061 7 R CA -1.984 54.047 56.100 -0.116 0.000 1.133 7 R CB -1.063 29.180 30.300 -0.095 0.000 1.020 7 R HN 0.471 nan 8.270 nan 0.000 0.475 8 P HA -0.032 nan 4.420 nan 0.000 0.267 8 P C -0.170 176.688 177.300 -0.736 0.000 1.195 8 P CA 0.449 62.763 63.100 -1.311 0.000 0.773 8 P CB 0.506 31.796 31.700 -0.683 0.000 0.837 9 N N 0.015 118.343 118.700 -0.621 0.000 2.859 9 N HA 0.097 4.837 4.740 0.000 0.000 0.250 9 N C 0.278 175.819 175.510 0.051 0.000 1.341 9 N CA -0.369 52.616 53.050 -0.109 0.000 0.881 9 N CB 0.576 39.093 38.487 0.051 0.000 1.516 9 N HN 0.303 nan 8.380 nan 0.000 0.503 10 H N -0.179 118.938 119.070 0.079 0.000 2.491 10 H HA 0.099 4.655 4.556 0.000 0.000 0.290 10 H C 0.101 175.576 175.328 0.245 0.000 1.050 10 H CA 1.309 57.447 56.048 0.150 0.000 1.309 10 H CB 0.270 30.100 29.762 0.114 0.000 1.392 10 H HN 0.284 nan 8.280 nan 0.000 0.554 11 T N 2.199 116.955 114.554 0.337 0.000 2.829 11 T HA 0.455 4.805 4.350 0.000 0.000 0.282 11 T C 0.298 175.176 174.700 0.297 0.000 0.990 11 T CA -0.778 61.496 62.100 0.290 0.000 1.028 11 T CB 1.316 70.335 68.868 0.252 0.000 0.951 11 T HN 0.202 nan 8.240 nan 0.000 0.460 12 I N 0.661 121.356 120.570 0.208 0.000 2.412 12 I HA 0.606 4.776 4.170 0.000 0.000 0.296 12 I C -1.006 175.119 176.117 0.014 0.000 0.987 12 I CA -1.307 60.053 61.300 0.101 0.000 1.180 12 I CB 1.169 39.156 38.000 -0.021 0.000 1.340 12 I HN 0.569 nan 8.210 nan 0.000 0.455 13 Y N 7.135 127.350 120.300 -0.141 0.000 2.353 13 Y HA 0.678 5.228 4.550 -0.000 0.000 0.340 13 Y C -0.897 174.831 175.900 -0.287 0.000 0.972 13 Y CA -0.647 57.244 58.100 -0.348 0.000 1.157 13 Y CB 0.909 39.184 38.460 -0.309 0.000 1.157 13 Y HN 0.526 nan 8.280 nan 0.000 0.495 14 I N 7.897 127.999 120.570 -0.780 0.000 2.412 14 I HA 0.384 4.554 4.170 0.000 0.000 0.296 14 I C -0.643 175.061 176.117 -0.689 0.000 0.987 14 I CA -0.763 60.214 61.300 -0.538 0.000 1.180 14 I CB 1.509 39.313 38.000 -0.328 0.000 1.340 14 I HN 0.735 nan 8.210 nan 0.000 0.455 15 N N 4.814 123.290 118.700 -0.374 0.000 3.157 15 N HA 0.272 5.013 4.740 0.000 0.000 0.291 15 N C -0.344 175.122 175.510 -0.073 0.000 1.515 15 N CA -0.803 52.092 53.050 -0.257 0.000 0.807 15 N CB 1.541 39.911 38.487 -0.196 0.000 1.672 15 N HN 0.760 nan 8.380 nan 0.000 0.592 16 N N -1.069 117.615 118.700 -0.026 0.000 2.815 16 N HA -0.144 4.596 4.740 0.000 0.000 0.249 16 N C -1.226 174.310 175.510 0.044 0.000 1.114 16 N CA 0.050 53.110 53.050 0.016 0.000 0.717 16 N CB -0.898 37.607 38.487 0.029 0.000 1.074 16 N HN 0.477 nan 8.380 nan 0.000 0.555 17 L N 0.869 122.113 121.223 0.035 0.000 2.357 17 L HA 0.265 4.605 4.340 0.000 0.000 0.273 17 L C 1.107 178.005 176.870 0.047 0.000 1.080 17 L CA -0.677 54.220 54.840 0.094 0.000 0.803 17 L CB 0.860 42.973 42.059 0.091 0.000 1.174 17 L HN 0.171 nan 8.230 nan 0.000 0.443 18 N N 2.048 120.775 118.700 0.045 0.000 2.417 18 N HA -0.080 4.660 4.740 0.000 0.000 0.272 18 N C 0.647 176.102 175.510 -0.092 0.000 1.304 18 N CA 0.452 53.479 53.050 -0.038 0.000 0.906 18 N CB 0.711 39.142 38.487 -0.093 0.000 1.135 18 N HN 0.603 nan 8.380 nan 0.000 0.483 19 E N 2.724 122.889 120.200 -0.058 0.000 2.347 19 E HA -0.104 4.246 4.350 0.000 0.000 0.196 19 E C 0.869 177.421 176.600 -0.079 0.000 1.008 19 E CA 0.762 57.127 56.400 -0.057 0.000 0.852 19 E CB 0.294 29.976 29.700 -0.029 0.000 0.783 19 E HN 0.591 nan 8.360 nan 0.000 0.505 20 K N 0.269 120.608 120.400 -0.101 0.000 2.432 20 K HA 0.003 4.323 4.320 0.000 0.000 0.196 20 K C 0.061 176.570 176.600 -0.151 0.000 1.038 20 K CA 0.193 56.418 56.287 -0.102 0.000 0.986 20 K CB 0.252 32.701 32.500 -0.084 0.000 0.782 20 K HN 0.015 nan 8.250 nan 0.000 0.485 21 I N 2.232 122.657 120.570 -0.242 0.000 2.395 21 I HA 0.006 4.176 4.170 0.000 0.000 0.289 21 I C 0.257 176.271 176.117 -0.172 0.000 1.023 21 I CA -0.170 60.946 61.300 -0.307 0.000 1.350 21 I CB 0.909 38.507 38.000 -0.670 0.000 1.409 21 I HN -0.129 nan 8.210 nan 0.000 0.507 22 K N 5.167 125.499 120.400 -0.113 0.000 2.380 22 K HA -0.018 4.302 4.320 0.000 0.000 0.267 22 K C 1.253 177.833 176.600 -0.033 0.000 0.990 22 K CA -0.171 56.083 56.287 -0.055 0.000 0.946 22 K CB 0.663 33.145 32.500 -0.031 0.000 0.937 22 K HN 0.492 nan 8.250 nan 0.000 0.491 23 K N 1.961 122.356 120.400 -0.008 0.000 2.020 23 K HA -0.292 4.028 4.320 0.000 0.000 0.212 23 K C 1.535 178.157 176.600 0.038 0.000 1.050 23 K CA 2.531 58.827 56.287 0.015 0.000 0.929 23 K CB -0.165 32.347 32.500 0.020 0.000 0.714 23 K HN 0.668 nan 8.250 nan 0.000 0.443 24 D N 0.002 120.424 120.400 0.036 0.000 2.144 24 D HA -0.210 4.430 4.640 0.000 0.000 0.199 24 D C 1.953 178.299 176.300 0.077 0.000 0.984 24 D CA 1.560 55.592 54.000 0.054 0.000 0.834 24 D CB 0.053 40.876 40.800 0.039 0.000 0.955 24 D HN 0.445 nan 8.370 nan 0.000 0.465 25 E N -0.749 119.489 120.200 0.064 0.000 2.046 25 E HA -0.161 4.189 4.350 0.000 0.000 0.190 25 E C 2.137 178.827 176.600 0.150 0.000 0.982 25 E CA 0.492 56.950 56.400 0.096 0.000 0.800 25 E CB -0.187 29.551 29.700 0.063 0.000 0.756 25 E HN 0.298 nan 8.360 nan 0.000 0.449 26 L N 1.783 123.065 121.223 0.099 0.000 2.013 26 L HA -0.212 4.129 4.340 0.000 0.000 0.212 26 L C 2.137 179.153 176.870 0.243 0.000 1.073 26 L CA 1.943 56.884 54.840 0.167 0.000 0.753 26 L CB -0.396 41.707 42.059 0.072 0.000 0.890 26 L HN 0.018 nan 8.230 nan 0.000 0.432 27 K N -0.571 119.935 120.400 0.177 0.000 2.032 27 K HA -0.234 4.086 4.320 0.000 0.000 0.209 27 K C 2.154 178.936 176.600 0.304 0.000 1.048 27 K CA 2.095 58.497 56.287 0.192 0.000 0.927 27 K CB -0.157 32.449 32.500 0.177 0.000 0.712 27 K HN 0.351 nan 8.250 nan 0.000 0.441 28 K N 0.156 120.725 120.400 0.280 0.000 2.057 28 K HA -0.058 4.262 4.320 0.000 0.000 0.206 28 K C 2.199 178.979 176.600 0.301 0.000 1.050 28 K CA 1.496 57.951 56.287 0.281 0.000 0.935 28 K CB -0.033 32.568 32.500 0.169 0.000 0.715 28 K HN -0.017 nan 8.250 nan 0.000 0.439 29 S N 1.300 117.197 115.700 0.330 0.000 2.423 29 S HA -0.046 4.424 4.470 0.000 0.000 0.231 29 S C 1.827 176.720 174.600 0.488 0.000 1.014 29 S CA 0.865 59.305 58.200 0.400 0.000 0.965 29 S CB -0.139 63.335 63.200 0.455 0.000 0.785 29 S HN 0.182 nan 8.310 nan 0.000 0.495 30 L N 0.066 121.547 121.223 0.430 0.000 2.095 30 L HA -0.048 4.292 4.340 0.000 0.000 0.204 30 L C 2.282 179.300 176.870 0.248 0.000 1.080 30 L CA 1.214 56.236 54.840 0.304 0.000 0.759 30 L CB -0.548 41.610 42.059 0.165 0.000 0.914 30 L HN 0.306 nan 8.230 nan 0.000 0.439 31 H N -0.369 118.818 119.070 0.195 0.000 2.353 31 H HA -0.141 4.415 4.556 0.000 0.000 0.300 31 H C 2.302 177.715 175.328 0.142 0.000 1.090 31 H CA 1.505 57.641 56.048 0.148 0.000 1.327 31 H CB -0.110 29.709 29.762 0.094 0.000 1.383 31 H HN 0.352 nan 8.280 nan 0.000 0.508 32 A N 0.453 123.427 122.820 0.256 0.000 1.917 32 A HA -0.197 4.123 4.320 0.000 0.000 0.219 32 A C 2.207 179.835 177.584 0.073 0.000 1.182 32 A CA 1.958 54.086 52.037 0.152 0.000 0.633 32 A CB -0.594 18.496 19.000 0.149 0.000 0.819 32 A HN 0.308 nan 8.150 nan 0.000 0.448 33 I N -2.409 118.182 120.570 0.036 0.000 2.406 33 I HA -0.025 4.145 4.170 0.000 0.000 0.249 33 I C 1.612 177.557 176.117 -0.287 0.000 1.122 33 I CA 1.103 62.267 61.300 -0.227 0.000 1.431 33 I CB -0.243 37.486 38.000 -0.451 0.000 1.087 33 I HN 0.323 nan 8.210 nan 0.000 0.424 34 F N -0.661 119.334 119.950 0.075 0.000 2.731 34 F HA 0.044 4.571 4.527 0.000 0.000 0.298 34 F C 2.555 178.543 175.800 0.313 0.000 1.106 34 F CA 0.565 58.730 58.000 0.275 0.000 1.329 34 F CB -0.570 38.548 39.000 0.197 0.000 1.100 34 F HN -0.001 nan 8.300 nan 0.000 0.592 35 S N 1.196 117.084 115.700 0.313 0.000 2.440 35 S HA -0.276 4.194 4.470 0.000 0.000 0.238 35 S C 2.026 176.733 174.600 0.178 0.000 1.010 35 S CA 1.329 59.681 58.200 0.254 0.000 0.972 35 S CB -0.596 62.713 63.200 0.181 0.000 0.774 35 S HN 0.501 nan 8.310 nan 0.000 0.501 36 R N 0.539 121.060 120.500 0.034 0.000 2.280 36 R HA 0.198 4.538 4.340 0.000 0.000 0.207 36 R C 1.141 177.298 176.300 -0.238 0.000 1.043 36 R CA 1.010 57.014 56.100 -0.160 0.000 1.006 36 R CB -1.229 28.872 30.300 -0.333 0.000 0.885 36 R HN 0.460 nan 8.270 nan 0.000 0.467 37 F N 0.248 120.273 119.950 0.125 0.000 2.780 37 F HA 0.414 4.941 4.527 -0.000 0.000 0.299 37 F C 1.264 177.092 175.800 0.048 0.000 1.146 37 F CA 0.911 58.942 58.000 0.051 0.000 1.428 37 F CB 0.422 39.422 39.000 -0.001 0.000 1.115 37 F HN 0.392 nan 8.300 nan 0.000 0.583 38 G N -0.510 108.480 108.800 0.317 0.000 2.369 38 G HA2 0.021 3.981 3.960 0.000 0.000 0.293 38 G HA3 0.021 3.981 3.960 0.000 0.000 0.293 38 G C -1.591 173.514 174.900 0.341 0.000 1.301 38 G CA -1.132 44.131 45.100 0.271 0.000 0.913 38 G HN -0.065 nan 8.290 nan 0.000 0.540 39 Q N -0.531 119.428 119.800 0.264 0.000 2.364 39 Q HA 0.488 4.828 4.340 0.000 0.000 0.267 39 Q C -0.261 175.882 176.000 0.239 0.000 0.999 39 Q CA 0.093 56.024 55.803 0.213 0.000 0.886 39 Q CB 0.429 29.258 28.738 0.151 0.000 1.243 39 Q HN 0.418 nan 8.270 nan 0.000 0.415 40 I N 5.404 126.054 120.570 0.133 0.000 2.389 40 I HA 0.057 4.227 4.170 0.000 0.000 0.288 40 I C 0.737 176.866 176.117 0.019 0.000 0.999 40 I CA -0.390 60.895 61.300 -0.024 0.000 1.129 40 I CB 1.462 39.395 38.000 -0.110 0.000 1.288 40 I HN 0.737 nan 8.210 nan 0.000 0.444 41 L N 3.779 124.995 121.223 -0.013 0.000 2.131 41 L HA 0.097 4.437 4.340 0.000 0.000 0.206 41 L C 0.302 177.178 176.870 0.010 0.000 1.087 41 L CA 1.173 56.020 54.840 0.011 0.000 0.767 41 L CB -0.117 41.947 42.059 0.008 0.000 0.917 41 L HN 0.667 nan 8.230 nan 0.000 0.441 42 D N -2.153 118.228 120.400 -0.032 0.000 2.807 42 D HA 0.371 5.011 4.640 0.000 0.000 0.279 42 D C -1.549 174.700 176.300 -0.086 0.000 1.247 42 D CA -0.467 53.532 54.000 -0.002 0.000 0.749 42 D CB 1.382 42.184 40.800 0.003 0.000 1.264 42 D HN -0.160 nan 8.370 nan 0.000 0.421 43 I N 1.748 122.288 120.570 -0.051 0.000 2.478 43 I HA 0.317 4.487 4.170 0.000 0.000 0.287 43 I C -0.879 175.238 176.117 0.001 0.000 1.042 43 I CA -0.879 60.363 61.300 -0.096 0.000 1.067 43 I CB 1.615 39.493 38.000 -0.203 0.000 1.233 43 I HN 0.181 nan 8.210 nan 0.000 0.431 44 L N 7.328 128.576 121.223 0.042 0.000 2.296 44 L HA 0.612 4.953 4.340 0.000 0.000 0.286 44 L C -0.206 176.737 176.870 0.123 0.000 1.023 44 L CA -0.674 54.209 54.840 0.071 0.000 0.812 44 L CB 1.516 43.597 42.059 0.037 0.000 1.223 44 L HN 0.250 nan 8.230 nan 0.000 0.421 45 V N 2.224 122.188 119.914 0.084 0.000 2.709 45 V HA 0.664 4.784 4.120 0.000 0.000 0.308 45 V C -0.315 175.818 176.094 0.064 0.000 1.062 45 V CA -0.415 61.932 62.300 0.079 0.000 0.901 45 V CB 2.483 34.339 31.823 0.056 0.000 1.003 45 V HN 0.869 nan 8.190 nan 0.000 0.425 46 S N 3.435 119.174 115.700 0.066 0.000 2.549 46 S HA 0.578 5.048 4.470 0.000 0.000 0.280 46 S C 0.081 174.703 174.600 0.037 0.000 1.109 46 S CA -0.725 57.505 58.200 0.049 0.000 0.905 46 S CB 1.822 65.058 63.200 0.059 0.000 1.081 46 S HN 0.692 nan 8.310 nan 0.000 0.477 47 R N 1.562 122.076 120.500 0.023 0.000 2.468 47 R HA 0.167 4.507 4.340 0.000 0.000 0.280 47 R C 0.708 177.017 176.300 0.015 0.000 0.963 47 R CA -0.008 56.100 56.100 0.013 0.000 1.083 47 R CB 0.285 30.586 30.300 0.002 0.000 1.200 47 R HN 0.756 nan 8.270 nan 0.000 0.541 48 S N 0.298 116.012 115.700 0.024 0.000 2.587 48 S HA -0.041 4.429 4.470 0.000 0.000 0.260 48 S C 1.373 175.988 174.600 0.025 0.000 1.353 48 S CA -0.548 57.666 58.200 0.023 0.000 0.995 48 S CB 0.846 64.063 63.200 0.029 0.000 0.912 48 S HN 0.183 nan 8.310 nan 0.000 0.568 49 L N 0.193 121.430 121.223 0.022 0.000 2.079 49 L HA 0.098 4.438 4.340 0.000 0.000 0.210 49 L C 0.931 177.820 176.870 0.031 0.000 1.081 49 L CA 1.856 56.709 54.840 0.022 0.000 0.752 49 L CB -0.917 41.153 42.059 0.018 0.000 0.896 49 L HN 0.654 nan 8.230 nan 0.000 0.433 53 G N 0.491 109.283 108.800 -0.013 0.000 2.168 53 G HA2 -0.325 3.635 3.960 0.000 0.000 0.263 53 G HA3 -0.325 3.635 3.960 0.000 0.000 0.263 53 G C -0.396 174.460 174.900 -0.073 0.000 0.977 53 G CA 0.910 45.995 45.100 -0.025 0.000 0.659 53 G HN 0.650 nan 8.290 nan 0.000 0.533 54 Q N -0.836 118.904 119.800 -0.100 0.000 2.433 54 Q HA 0.820 5.160 4.340 0.000 0.000 0.279 54 Q C -0.286 175.572 176.000 -0.238 0.000 1.105 54 Q CA -0.248 55.394 55.803 -0.268 0.000 0.815 54 Q CB 2.476 31.069 28.738 -0.241 0.000 1.403 54 Q HN 1.117 nan 8.270 nan 0.000 0.435 55 A N 1.143 123.698 122.820 -0.441 0.000 2.574 55 A HA 0.762 5.082 4.320 0.000 0.000 0.297 55 A C -1.925 175.386 177.584 -0.454 0.000 1.062 55 A CA -0.577 51.302 52.037 -0.263 0.000 0.686 55 A CB 1.013 19.920 19.000 -0.155 0.000 1.285 55 A HN 0.544 nan 8.150 nan 0.000 0.403 56 F N 1.232 121.098 119.950 -0.141 0.000 2.427 56 F HA 0.532 5.059 4.527 0.000 0.000 0.348 56 F C 0.019 175.706 175.800 -0.188 0.000 1.125 56 F CA -0.663 57.273 58.000 -0.106 0.000 0.989 56 F CB 2.256 41.247 39.000 -0.016 0.000 1.165 56 F HN 0.260 nan 8.300 nan 0.000 0.442 57 V N 5.500 125.331 119.914 -0.138 0.000 2.328 57 V HA 0.350 4.471 4.120 0.000 0.000 0.278 57 V C 0.133 176.041 176.094 -0.310 0.000 1.021 57 V CA -0.657 61.420 62.300 -0.370 0.000 0.838 57 V CB 1.239 32.639 31.823 -0.705 0.000 0.999 57 V HN 0.532 nan 8.190 nan 0.000 0.447 58 I N 5.960 126.370 120.570 -0.267 0.000 2.291 58 I HA 0.358 4.528 4.170 0.000 0.000 0.292 58 I C -0.398 175.613 176.117 -0.176 0.000 1.064 58 I CA 0.058 61.289 61.300 -0.115 0.000 1.269 58 I CB 0.290 38.265 38.000 -0.041 0.000 1.418 58 I HN 0.381 nan 8.210 nan 0.000 0.485 59 F N 5.276 125.276 119.950 0.083 0.000 2.379 59 F HA 0.288 4.815 4.527 0.000 0.000 0.332 59 F C 1.574 177.472 175.800 0.163 0.000 1.096 59 F CA -0.462 57.601 58.000 0.105 0.000 1.105 59 F CB 1.054 40.110 39.000 0.094 0.000 1.189 59 F HN 0.401 nan 8.300 nan 0.000 0.515 60 K N 0.683 121.289 120.400 0.343 0.000 2.288 60 K HA -0.015 4.305 4.320 0.000 0.000 0.201 60 K C -0.387 176.413 176.600 0.335 0.000 1.048 60 K CA 1.171 57.618 56.287 0.268 0.000 0.956 60 K CB 0.188 32.794 32.500 0.176 0.000 0.746 60 K HN 0.682 nan 8.250 nan 0.000 0.461 61 E N -0.127 120.243 120.200 0.285 0.000 2.256 61 E HA 0.082 4.432 4.350 0.000 0.000 0.268 61 E C 0.620 177.210 176.600 -0.016 0.000 0.877 61 E CA -0.428 56.051 56.400 0.131 0.000 0.757 61 E CB 2.313 32.062 29.700 0.082 0.000 1.183 61 E HN -0.218 nan 8.360 nan 0.000 0.418 62 V N 1.817 121.583 119.914 -0.248 0.000 2.453 62 V HA -0.300 3.820 4.120 0.000 0.000 0.252 62 V C 2.234 178.246 176.094 -0.137 0.000 1.068 62 V CA 2.489 64.628 62.300 -0.269 0.000 1.070 62 V CB -0.791 30.802 31.823 -0.385 0.000 0.664 62 V HN 0.765 nan 8.190 nan 0.000 0.461 63 S N -0.219 115.417 115.700 -0.107 0.000 2.399 63 S HA -0.193 4.278 4.470 0.000 0.000 0.231 63 S C 2.036 176.561 174.600 -0.127 0.000 1.022 63 S CA 1.563 59.717 58.200 -0.078 0.000 0.983 63 S CB -0.513 62.661 63.200 -0.044 0.000 0.803 63 S HN 0.544 nan 8.310 nan 0.000 0.480 64 S N 2.642 118.226 115.700 -0.194 0.000 2.356 64 S HA 0.075 4.545 4.470 0.000 0.000 0.223 64 S C 2.395 176.511 174.600 -0.807 0.000 1.032 64 S CA 1.074 59.032 58.200 -0.402 0.000 1.005 64 S CB -0.922 62.036 63.200 -0.403 0.000 0.867 64 S HN 0.785 nan 8.310 nan 0.000 0.449 65 A N 1.369 123.750 122.820 -0.731 0.000 1.940 65 A HA -0.127 4.193 4.320 0.000 0.000 0.219 65 A C 2.322 179.751 177.584 -0.259 0.000 1.176 65 A CA 2.084 53.828 52.037 -0.489 0.000 0.631 65 A CB -1.343 17.692 19.000 0.058 0.000 0.814 65 A HN 0.485 nan 8.150 nan 0.000 0.446 66 T N 0.236 114.733 114.554 -0.094 0.000 2.746 66 T HA -0.143 4.207 4.350 0.000 0.000 0.267 66 T C 2.004 176.608 174.700 -0.160 0.000 1.039 66 T CA 1.536 63.620 62.100 -0.026 0.000 1.142 66 T CB -0.374 68.531 68.868 0.063 0.000 0.866 66 T HN 0.565 nan 8.240 nan 0.000 0.444 67 N N 1.344 119.933 118.700 -0.186 0.000 2.171 67 N HA 0.041 4.781 4.740 0.000 0.000 0.184 67 N C 1.976 177.213 175.510 -0.455 0.000 1.021 67 N CA 1.380 54.344 53.050 -0.143 0.000 0.854 67 N CB -0.508 38.025 38.487 0.076 0.000 0.994 67 N HN 0.352 nan 8.380 nan 0.000 0.426 68 A N 0.473 122.740 122.820 -0.921 0.000 1.972 68 A HA -0.094 4.226 4.320 0.000 0.000 0.219 68 A C 2.107 179.351 177.584 -0.567 0.000 1.169 68 A CA 1.187 52.371 52.037 -1.421 0.000 0.635 68 A CB -0.696 17.787 19.000 -0.862 0.000 0.810 68 A HN 0.382 nan 8.150 nan 0.000 0.446 69 L N -0.260 120.725 121.223 -0.397 0.000 2.109 69 L HA -0.045 4.295 4.340 0.000 0.000 0.207 69 L C 2.274 179.016 176.870 -0.214 0.000 1.086 69 L CA 1.771 56.436 54.840 -0.292 0.000 0.760 69 L CB -0.648 41.152 42.059 -0.432 0.000 0.910 69 L HN 0.347 nan 8.230 nan 0.000 0.437 70 R N -0.616 119.768 120.500 -0.194 0.000 2.075 70 R HA 0.031 4.371 4.340 0.000 0.000 0.226 70 R C 1.550 177.810 176.300 -0.067 0.000 1.114 70 R CA 0.794 56.831 56.100 -0.105 0.000 0.972 70 R CB -0.541 29.718 30.300 -0.068 0.000 0.869 70 R HN 0.424 nan 8.270 nan 0.000 0.437 74 G N 2.710 111.555 108.800 0.075 0.000 2.162 74 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 74 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 74 G C -0.257 174.703 174.900 0.100 0.000 0.976 74 G CA 0.087 45.230 45.100 0.072 0.000 0.655 74 G HN 0.671 nan 8.290 nan 0.000 0.533 75 F N 2.434 122.381 119.950 -0.006 0.000 2.578 75 F HA 0.487 5.014 4.527 -0.000 0.000 0.381 75 F C -1.615 174.214 175.800 0.048 0.000 1.069 75 F CA -1.966 56.030 58.000 -0.007 0.000 1.231 75 F CB 0.703 39.660 39.000 -0.072 0.000 1.086 75 F HN -0.032 nan 8.300 nan 0.000 0.564 76 P HA 0.052 nan 4.420 nan 0.000 0.269 76 P C -1.293 175.819 177.300 -0.313 0.000 1.263 76 P CA 0.340 63.226 63.100 -0.356 0.000 0.813 76 P CB -0.067 31.415 31.700 -0.363 0.000 0.868 77 F N 4.600 124.464 119.950 -0.144 0.000 2.477 77 F HA 0.333 4.861 4.527 0.000 0.000 0.335 77 F C -0.144 175.719 175.800 0.105 0.000 1.130 77 F CA -1.079 56.925 58.000 0.006 0.000 0.948 77 F CB 0.632 39.766 39.000 0.224 0.000 1.154 77 F HN 0.285 nan 8.300 nan 0.000 0.439 78 Y N 5.229 125.376 120.300 -0.254 0.000 3.305 78 Y HA -0.309 4.241 4.550 0.000 0.000 0.212 78 Y C 0.852 176.693 175.900 -0.099 0.000 1.248 78 Y CA 1.192 59.154 58.100 -0.230 0.000 1.359 78 Y CB -1.612 36.667 38.460 -0.301 0.000 1.407 78 Y HN 0.762 nan 8.280 nan 0.000 0.572 79 D N -2.363 118.049 120.400 0.019 0.000 3.077 79 D HA -0.206 4.434 4.640 0.000 0.000 0.212 79 D C 0.050 176.364 176.300 0.023 0.000 1.125 79 D CA 1.472 55.476 54.000 0.007 0.000 0.970 79 D CB -0.744 40.064 40.800 0.014 0.000 1.110 79 D HN 0.572 nan 8.370 nan 0.000 0.419 80 K N 0.059 120.495 120.400 0.061 0.000 2.427 80 K HA 0.512 4.832 4.320 0.000 0.000 0.252 80 K C -2.638 174.009 176.600 0.078 0.000 0.931 80 K CA -1.632 54.695 56.287 0.066 0.000 0.793 80 K CB 2.933 35.484 32.500 0.085 0.000 1.211 80 K HN -0.221 nan 8.250 nan 0.000 0.426 84 I N 2.532 123.092 120.570 -0.018 0.000 2.569 84 I HA 0.466 4.636 4.170 0.000 0.000 0.296 84 I C -0.321 175.765 176.117 -0.053 0.000 1.028 84 I CA -0.828 60.441 61.300 -0.051 0.000 1.082 84 I CB 2.286 40.243 38.000 -0.072 0.000 1.264 84 I HN 0.450 nan 8.210 nan 0.000 0.429 85 Q N 3.261 123.048 119.800 -0.023 0.000 2.565 85 Q HA 0.482 4.822 4.340 0.000 0.000 0.294 85 Q C -1.705 174.283 176.000 -0.019 0.000 1.005 85 Q CA -1.014 54.768 55.803 -0.036 0.000 0.771 85 Q CB 2.458 31.232 28.738 0.060 0.000 1.486 85 Q HN 0.349 nan 8.270 nan 0.000 0.422 86 Y N 0.697 121.020 120.300 0.039 0.000 2.336 86 Y HA 0.379 4.929 4.550 -0.000 0.000 0.331 86 Y C 0.575 176.519 175.900 0.073 0.000 1.211 86 Y CA -0.202 57.927 58.100 0.049 0.000 1.346 86 Y CB 0.653 39.128 38.460 0.025 0.000 1.271 86 Y HN 0.662 nan 8.280 nan 0.000 0.538 87 A N 3.313 126.313 122.820 0.299 0.000 2.445 87 A HA 0.144 4.464 4.320 0.000 0.000 0.242 87 A C 1.163 178.843 177.584 0.159 0.000 1.075 87 A CA -0.463 51.727 52.037 0.255 0.000 0.777 87 A CB 0.301 19.521 19.000 0.366 0.000 1.013 87 A HN 0.964 nan 8.150 nan 0.000 0.493 88 K N 0.208 120.660 120.400 0.087 0.000 2.148 88 K HA -0.036 4.284 4.320 0.000 0.000 0.204 88 K C 0.050 176.678 176.600 0.047 0.000 1.050 88 K CA 1.420 57.733 56.287 0.043 0.000 0.942 88 K CB -0.092 32.407 32.500 -0.003 0.000 0.724 88 K HN 0.745 nan 8.250 nan 0.000 0.446 89 T N 0.494 115.087 114.554 0.066 0.000 2.906 89 T HA 0.185 4.535 4.350 0.000 0.000 0.295 89 T C -0.917 173.815 174.700 0.052 0.000 1.075 89 T CA -0.946 61.179 62.100 0.041 0.000 1.005 89 T CB 2.067 70.944 68.868 0.016 0.000 1.136 89 T HN -0.111 nan 8.240 nan 0.000 0.498 90 D N 1.532 121.952 120.400 0.033 0.000 2.399 90 D HA 0.312 4.952 4.640 0.000 0.000 0.241 90 D C 0.151 176.447 176.300 -0.006 0.000 1.133 90 D CA 0.311 54.330 54.000 0.031 0.000 0.890 90 D CB 0.664 41.470 40.800 0.011 0.000 1.201 90 D HN 0.302 nan 8.370 nan 0.000 0.432 91 S N 0.946 116.638 115.700 -0.014 0.000 2.601 91 S HA 0.059 4.529 4.470 0.000 0.000 0.271 91 S C 0.779 175.340 174.600 -0.065 0.000 1.305 91 S CA -0.785 57.379 58.200 -0.059 0.000 1.022 91 S CB 1.068 64.237 63.200 -0.050 0.000 0.940 91 S HN 0.320 nan 8.310 nan 0.000 0.525 92 D N 1.406 121.761 120.400 -0.074 0.000 2.158 92 D HA -0.118 4.522 4.640 0.000 0.000 0.197 92 D C 1.773 178.038 176.300 -0.059 0.000 0.995 92 D CA 1.012 54.974 54.000 -0.062 0.000 0.846 92 D CB -0.123 40.641 40.800 -0.060 0.000 0.941 92 D HN 0.351 nan 8.370 nan 0.000 0.456 93 I N 0.725 121.259 120.570 -0.059 0.000 2.264 93 I HA -0.202 3.968 4.170 0.000 0.000 0.248 93 I C 2.163 178.236 176.117 -0.073 0.000 1.111 93 I CA 0.766 62.034 61.300 -0.054 0.000 1.382 93 I CB -0.665 37.307 38.000 -0.045 0.000 1.060 93 I HN 0.068 nan 8.210 nan 0.000 0.418 94 I N 0.762 121.271 120.570 -0.101 0.000 2.406 94 I HA -0.102 4.068 4.170 0.000 0.000 0.249 94 I C 2.678 178.712 176.117 -0.138 0.000 1.122 94 I CA 1.192 62.387 61.300 -0.175 0.000 1.431 94 I CB -1.323 36.520 38.000 -0.261 0.000 1.087 94 I HN 0.086 nan 8.210 nan 0.000 0.424 95 A N 0.451 123.217 122.820 -0.090 0.000 1.929 95 A HA -0.124 4.196 4.320 0.000 0.000 0.216 95 A C 1.748 179.301 177.584 -0.051 0.000 1.176 95 A CA 0.582 52.581 52.037 -0.062 0.000 0.628 95 A CB -0.256 18.716 19.000 -0.046 0.000 0.816 95 A HN 0.258 nan 8.150 nan 0.000 0.444 98 K N 0.000 120.378 120.400 -0.037 0.000 2.780 98 K HA 0.000 4.320 4.320 0.000 0.000 0.191 98 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 98 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543