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 3hcm_1_B DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDNDGDGECD FQEFMAFVAM VTTACHEFFE H 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.308 176.300 0.014 0.000 1.140 0 M CA 0.000 55.309 55.300 0.015 0.000 0.988 0 M CB 0.000 32.612 32.600 0.019 0.000 1.302 1 S N -0.326 115.382 115.700 0.013 0.000 2.641 1 S HA 0.324 4.779 4.470 -0.025 0.000 0.261 1 S C 0.645 175.252 174.600 0.013 0.000 1.257 1 S CA 0.028 58.234 58.200 0.011 0.000 0.983 1 S CB 0.926 64.131 63.200 0.008 0.000 0.990 1 S HN 0.761 nan 8.310 nan 0.000 0.572 2 E N -0.375 119.831 120.200 0.011 0.000 2.150 2 E HA 0.001 4.336 4.350 -0.025 0.000 0.193 2 E C 1.642 178.251 176.600 0.015 0.000 0.985 2 E CA 0.605 57.013 56.400 0.013 0.000 0.814 2 E CB -0.495 29.211 29.700 0.009 0.000 0.752 2 E HN 0.591 nan 8.360 nan 0.000 0.466 3 L N 0.922 122.152 121.223 0.012 0.000 2.072 3 L HA -0.067 4.258 4.340 -0.025 0.000 0.205 3 L C 1.682 178.564 176.870 0.021 0.000 1.079 3 L CA 1.783 56.630 54.840 0.012 0.000 0.752 3 L CB -0.384 41.678 42.059 0.005 0.000 0.906 3 L HN 0.047 nan 8.230 nan 0.000 0.436 4 E N -0.510 119.703 120.200 0.021 0.000 2.077 4 E HA -0.226 4.109 4.350 -0.025 0.000 0.193 4 E C 2.109 178.731 176.600 0.036 0.000 0.989 4 E CA 1.334 57.750 56.400 0.027 0.000 0.800 4 E CB -0.085 29.628 29.700 0.022 0.000 0.746 4 E HN 0.466 nan 8.360 nan 0.000 0.452 5 K N 0.523 120.943 120.400 0.033 0.000 2.026 5 K HA -0.133 4.172 4.320 -0.025 0.000 0.208 5 K C 2.279 178.911 176.600 0.052 0.000 1.048 5 K CA 1.087 57.398 56.287 0.040 0.000 0.929 5 K CB -0.202 32.317 32.500 0.033 0.000 0.713 5 K HN 0.058 nan 8.250 nan 0.000 0.439 6 A N 1.453 124.302 122.820 0.048 0.000 1.908 6 A HA -0.200 4.105 4.320 -0.025 0.000 0.218 6 A C 2.166 179.795 177.584 0.075 0.000 1.181 6 A CA 1.723 53.794 52.037 0.057 0.000 0.627 6 A CB -0.497 18.527 19.000 0.040 0.000 0.818 6 A HN 0.212 nan 8.150 nan 0.000 0.445 7 M N -1.123 118.518 119.600 0.068 0.000 2.175 7 M HA -0.105 4.360 4.480 -0.025 0.000 0.264 7 M C 2.043 178.413 176.300 0.117 0.000 1.063 7 M CA 1.158 56.511 55.300 0.089 0.000 1.119 7 M CB -0.227 32.414 32.600 0.068 0.000 1.377 7 M HN 0.253 nan 8.290 nan 0.000 0.415 8 V N -0.082 119.889 119.914 0.095 0.000 2.453 8 V HA -0.172 3.933 4.120 -0.025 0.000 0.247 8 V C 2.495 178.665 176.094 0.127 0.000 1.048 8 V CA 1.770 64.129 62.300 0.098 0.000 1.049 8 V CB -0.822 31.044 31.823 0.071 0.000 0.672 8 V HN 0.495 nan 8.190 nan 0.000 0.457 9 A N -0.118 122.778 122.820 0.126 0.000 1.933 9 A HA -0.135 4.170 4.320 -0.025 0.000 0.218 9 A C 2.157 179.870 177.584 0.216 0.000 1.175 9 A CA 1.597 53.722 52.037 0.147 0.000 0.628 9 A CB -0.425 18.646 19.000 0.119 0.000 0.814 9 A HN 0.520 nan 8.150 nan 0.000 0.444 10 L N -0.323 121.049 121.223 0.247 0.000 2.027 10 L HA -0.176 4.149 4.340 -0.025 0.000 0.206 10 L C 2.496 179.662 176.870 0.493 0.000 1.074 10 L CA 1.214 56.292 54.840 0.395 0.000 0.745 10 L CB -0.706 41.551 42.059 0.330 0.000 0.898 10 L HN 0.360 nan 8.230 nan 0.000 0.433 11 I N 0.223 121.006 120.570 0.356 0.000 2.118 11 I HA -0.340 3.815 4.170 -0.025 0.000 0.241 11 I C 2.285 178.514 176.117 0.185 0.000 1.070 11 I CA 1.929 63.342 61.300 0.188 0.000 1.327 11 I CB -0.636 37.398 38.000 0.057 0.000 1.034 11 I HN 0.335 nan 8.210 nan 0.000 0.405 12 D N 0.758 121.289 120.400 0.217 0.000 2.123 12 D HA -0.168 4.457 4.640 -0.025 0.000 0.196 12 D C 2.171 178.598 176.300 0.212 0.000 0.992 12 D CA 1.023 55.152 54.000 0.215 0.000 0.833 12 D CB 0.008 40.903 40.800 0.158 0.000 0.954 12 D HN 0.084 nan 8.370 nan 0.000 0.455 13 V N -0.381 119.673 119.914 0.233 0.000 2.427 13 V HA -0.125 3.980 4.120 -0.025 0.000 0.248 13 V C 2.034 178.236 176.094 0.180 0.000 1.051 13 V CA 1.579 64.027 62.300 0.247 0.000 1.048 13 V CB -0.589 31.409 31.823 0.293 0.000 0.666 13 V HN 0.289 nan 8.190 nan 0.000 0.456 14 F N 0.456 120.348 119.950 -0.096 0.000 2.171 14 F HA -0.194 4.320 4.527 -0.021 0.000 0.300 14 F C 2.391 178.133 175.800 -0.097 0.000 1.090 14 F CA 2.264 60.056 58.000 -0.347 0.000 1.293 14 F CB -0.395 38.417 39.000 -0.314 0.000 1.013 14 F HN 0.348 nan 8.300 nan 0.000 0.486 15 H N 0.194 119.300 119.070 0.060 0.000 2.363 15 H HA -0.080 4.461 4.556 -0.025 0.000 0.301 15 H C 2.247 177.505 175.328 -0.116 0.000 1.074 15 H CA 1.639 57.670 56.048 -0.028 0.000 1.354 15 H CB -0.704 29.108 29.762 0.083 0.000 1.397 15 H HN 0.433 nan 8.280 nan 0.000 0.516 16 Q N -0.165 119.658 119.800 0.038 0.000 2.029 16 Q HA -0.223 4.102 4.340 -0.025 0.000 0.209 16 Q C 2.023 177.819 176.000 -0.340 0.000 0.999 16 Q CA 2.125 57.835 55.803 -0.155 0.000 0.857 16 Q CB -0.220 28.406 28.738 -0.187 0.000 0.926 16 Q HN 0.507 nan 8.270 nan 0.000 0.415 17 Y N -0.340 119.871 120.300 -0.148 0.000 2.337 17 Y HA -0.118 4.417 4.550 -0.025 0.000 0.293 17 Y C 2.778 178.527 175.900 -0.253 0.000 1.123 17 Y CA 1.116 59.107 58.100 -0.183 0.000 1.201 17 Y CB -0.129 38.224 38.460 -0.178 0.000 1.011 17 Y HN 0.192 nan 8.280 nan 0.000 0.545 18 S N -0.967 114.556 115.700 -0.296 0.000 2.436 18 S HA -0.012 4.443 4.470 -0.025 0.000 0.228 18 S C 2.101 176.579 174.600 -0.204 0.000 1.014 18 S CA 0.782 58.771 58.200 -0.352 0.000 0.950 18 S CB -0.732 62.023 63.200 -0.740 0.000 0.784 18 S HN 0.359 nan 8.310 nan 0.000 0.504 19 G N 0.922 109.624 108.800 -0.163 0.000 2.848 19 G HA2 0.096 4.041 3.960 -0.025 0.000 0.208 19 G HA3 0.096 4.041 3.960 -0.025 0.000 0.208 19 G C 1.470 176.291 174.900 -0.132 0.000 1.152 19 G CA -0.275 44.737 45.100 -0.148 0.000 0.789 19 G HN 0.489 nan 8.290 nan 0.000 0.531 20 R N -0.030 120.394 120.500 -0.127 0.000 2.062 20 R HA 0.097 4.422 4.340 -0.025 0.000 0.231 20 R C 0.362 176.614 176.300 -0.081 0.000 1.136 20 R CA 0.963 57.000 56.100 -0.104 0.000 0.948 20 R CB 0.042 30.284 30.300 -0.096 0.000 0.845 20 R HN 0.355 nan 8.270 nan 0.000 0.430 21 E N -1.297 118.859 120.200 -0.074 0.000 2.367 21 E HA 0.360 4.695 4.350 -0.025 0.000 0.273 21 E C -0.201 176.364 176.600 -0.059 0.000 0.903 21 E CA -0.283 56.082 56.400 -0.057 0.000 0.764 21 E CB 2.187 31.863 29.700 -0.040 0.000 1.252 21 E HN 0.265 nan 8.360 nan 0.000 0.446 22 G N 2.758 111.529 108.800 -0.049 0.000 2.596 22 G HA2 -0.322 3.623 3.960 -0.025 0.000 0.295 22 G HA3 -0.322 3.623 3.960 -0.025 0.000 0.295 22 G C -0.063 174.802 174.900 -0.058 0.000 1.240 22 G CA 0.304 45.379 45.100 -0.042 0.000 0.985 22 G HN 0.693 nan 8.290 nan 0.000 0.555 23 D N 1.501 121.876 120.400 -0.043 0.000 2.479 23 D HA 0.060 4.685 4.640 -0.025 0.000 0.257 23 D C 1.686 177.921 176.300 -0.108 0.000 1.230 23 D CA 0.378 54.348 54.000 -0.049 0.000 0.912 23 D CB 0.319 41.124 40.800 0.008 0.000 1.130 23 D HN 0.465 nan 8.370 nan 0.000 0.515 24 K N 2.540 122.803 120.400 -0.229 0.000 2.504 24 K HA -0.090 4.215 4.320 -0.025 0.000 0.195 24 K C 0.482 176.832 176.600 -0.417 0.000 1.036 24 K CA 0.599 56.666 56.287 -0.365 0.000 0.984 24 K CB 0.328 32.541 32.500 -0.478 0.000 0.788 24 K HN 0.520 nan 8.250 nan 0.000 0.488 25 H N 0.104 119.235 119.070 0.100 0.000 2.662 25 H HA 0.286 4.827 4.556 -0.025 0.000 0.268 25 H C -0.369 175.149 175.328 0.317 0.000 1.152 25 H CA -0.122 56.074 56.048 0.247 0.000 1.072 25 H CB 0.563 30.487 29.762 0.271 0.000 1.660 25 H HN -0.055 nan 8.280 nan 0.000 0.584 26 K N 1.198 121.715 120.400 0.196 0.000 2.469 26 K HA 0.420 4.725 4.320 -0.025 0.000 0.254 26 K C -0.612 175.994 176.600 0.010 0.000 0.939 26 K CA -0.806 55.600 56.287 0.198 0.000 0.812 26 K CB 3.129 35.731 32.500 0.170 0.000 1.301 26 K HN -0.035 nan 8.250 nan 0.000 0.433 27 L N 3.518 124.753 121.223 0.021 0.000 2.281 27 L HA 0.266 4.591 4.340 -0.025 0.000 0.285 27 L C 0.526 177.396 176.870 0.000 0.000 1.074 27 L CA -0.433 54.380 54.840 -0.045 0.000 0.817 27 L CB 0.439 42.479 42.059 -0.032 0.000 1.168 27 L HN 0.546 nan 8.230 nan 0.000 0.434 28 K N 2.928 123.318 120.400 -0.017 0.000 2.098 28 K HA 0.361 4.666 4.320 -0.025 0.000 0.244 28 K C 0.476 177.067 176.600 -0.015 0.000 1.014 28 K CA -0.824 55.458 56.287 -0.008 0.000 0.917 28 K CB 1.302 33.796 32.500 -0.011 0.000 1.072 28 K HN 0.305 nan 8.250 nan 0.000 0.477 29 K N 0.454 120.845 120.400 -0.015 0.000 2.052 29 K HA -0.257 4.048 4.320 -0.025 0.000 0.215 29 K C 2.253 178.840 176.600 -0.022 0.000 1.053 29 K CA 2.643 58.916 56.287 -0.023 0.000 0.934 29 K CB -0.485 32.004 32.500 -0.019 0.000 0.717 29 K HN 0.814 nan 8.250 nan 0.000 0.450 30 S N 1.067 116.759 115.700 -0.012 0.000 2.370 30 S HA -0.199 4.256 4.470 -0.025 0.000 0.226 30 S C 1.915 176.521 174.600 0.010 0.000 1.033 30 S CA 1.368 59.566 58.200 -0.003 0.000 1.011 30 S CB -0.353 62.847 63.200 0.000 0.000 0.852 30 S HN 0.320 nan 8.310 nan 0.000 0.457 31 E N 0.848 121.054 120.200 0.011 0.000 2.077 31 E HA -0.064 4.271 4.350 -0.025 0.000 0.193 31 E C 2.040 178.641 176.600 0.001 0.000 0.989 31 E CA 1.162 57.590 56.400 0.046 0.000 0.800 31 E CB -0.290 29.416 29.700 0.010 0.000 0.746 31 E HN 0.442 nan 8.360 nan 0.000 0.452 32 L N 1.500 122.696 121.223 -0.046 0.000 2.056 32 L HA -0.156 4.169 4.340 -0.025 0.000 0.207 32 L C 2.159 178.965 176.870 -0.107 0.000 1.078 32 L CA 1.802 56.587 54.840 -0.091 0.000 0.749 32 L CB -0.267 41.738 42.059 -0.091 0.000 0.901 32 L HN -0.087 nan 8.230 nan 0.000 0.433 33 K N -0.188 120.170 120.400 -0.070 0.000 2.009 33 K HA -0.252 4.053 4.320 -0.025 0.000 0.210 33 K C 1.874 178.439 176.600 -0.058 0.000 1.049 33 K CA 2.190 58.444 56.287 -0.054 0.000 0.929 33 K CB -0.200 32.282 32.500 -0.029 0.000 0.714 33 K HN 0.513 nan 8.250 nan 0.000 0.440 34 E N 0.943 121.122 120.200 -0.035 0.000 2.085 34 E HA -0.220 4.115 4.350 -0.025 0.000 0.194 34 E C 2.128 178.573 176.600 -0.258 0.000 0.994 34 E CA 1.343 57.742 56.400 -0.001 0.000 0.801 34 E CB -0.211 29.615 29.700 0.211 0.000 0.743 34 E HN 0.327 nan 8.360 nan 0.000 0.453 35 L N 0.787 121.653 121.223 -0.594 0.000 1.994 35 L HA -0.190 4.136 4.340 -0.025 0.000 0.208 35 L C 2.286 178.946 176.870 -0.351 0.000 1.071 35 L CA 1.335 55.570 54.840 -1.008 0.000 0.745 35 L CB -0.105 41.520 42.059 -0.723 0.000 0.892 35 L HN 0.116 nan 8.230 nan 0.000 0.431 36 I N 0.254 120.743 120.570 -0.135 0.000 2.163 36 I HA -0.333 3.822 4.170 -0.025 0.000 0.243 36 I C 2.126 178.236 176.117 -0.012 0.000 1.085 36 I CA 1.414 62.722 61.300 0.013 0.000 1.347 36 I CB -0.500 37.532 38.000 0.053 0.000 1.044 36 I HN 0.370 nan 8.210 nan 0.000 0.408 37 N N 0.656 119.333 118.700 -0.039 0.000 2.188 37 N HA -0.125 4.600 4.740 -0.025 0.000 0.184 37 N C 1.566 177.060 175.510 -0.026 0.000 1.018 37 N CA 1.103 54.138 53.050 -0.025 0.000 0.858 37 N CB -0.375 38.102 38.487 -0.016 0.000 0.989 37 N HN 0.331 nan 8.380 nan 0.000 0.426 38 N N 0.535 119.220 118.700 -0.025 0.000 2.251 38 N HA -0.028 4.698 4.740 -0.025 0.000 0.181 38 N C 0.828 176.349 175.510 0.017 0.000 1.019 38 N CA 0.811 53.874 53.050 0.021 0.000 0.862 38 N CB 0.054 38.610 38.487 0.115 0.000 0.992 38 N HN 0.259 nan 8.380 nan 0.000 0.429 39 E N -0.123 120.070 120.200 -0.012 0.000 2.498 39 E HA 0.230 4.565 4.350 -0.025 0.000 0.203 39 E C 0.432 177.037 176.600 0.009 0.000 1.013 39 E CA 0.077 56.489 56.400 0.020 0.000 0.927 39 E CB 0.845 30.569 29.700 0.040 0.000 1.012 39 E HN 0.279 nan 8.360 nan 0.000 0.482 40 L N 1.227 122.452 121.223 0.004 0.000 3.347 40 L HA 0.142 4.467 4.340 -0.025 0.000 0.306 40 L C 1.496 178.356 176.870 -0.017 0.000 1.301 40 L CA 0.010 54.858 54.840 0.014 0.000 0.985 40 L CB 0.564 42.697 42.059 0.124 0.000 1.400 40 L HN -0.073 nan 8.230 nan 0.000 0.601 41 S N -1.519 114.114 115.700 -0.111 0.000 2.419 41 S HA -0.139 4.316 4.470 -0.025 0.000 0.233 41 S C 1.383 175.786 174.600 -0.328 0.000 1.016 41 S CA 0.892 58.950 58.200 -0.238 0.000 0.974 41 S CB -0.329 62.658 63.200 -0.355 0.000 0.786 41 S HN 0.518 nan 8.310 nan 0.000 0.492 42 H N -1.067 117.945 119.070 -0.097 0.000 2.549 42 H HA 0.346 4.889 4.556 -0.022 0.000 0.279 42 H C 0.093 175.497 175.328 0.125 0.000 1.018 42 H CA -0.031 55.976 56.048 -0.068 0.000 1.175 42 H CB 0.177 29.833 29.762 -0.177 0.000 1.485 42 H HN 0.439 nan 8.280 nan 0.000 0.543 43 F N 0.174 120.140 119.950 0.027 0.000 2.729 43 F HA 0.299 4.808 4.527 -0.029 0.000 0.304 43 F C 0.523 176.294 175.800 -0.048 0.000 1.008 43 F CA 0.046 58.028 58.000 -0.031 0.000 1.188 43 F CB 0.808 39.789 39.000 -0.031 0.000 0.980 43 F HN -0.121 nan 8.300 nan 0.000 0.627 44 L N 0.043 121.366 121.223 0.166 0.000 2.388 44 L HA 0.401 4.726 4.340 -0.025 0.000 0.264 44 L C -0.070 176.830 176.870 0.050 0.000 0.998 44 L CA -1.050 53.848 54.840 0.097 0.000 0.817 44 L CB 2.437 44.574 42.059 0.130 0.000 1.338 44 L HN -0.145 nan 8.230 nan 0.000 0.414 45 E N 2.275 122.497 120.200 0.036 0.000 2.529 45 E HA -0.079 4.256 4.350 -0.025 0.000 0.259 45 E C -0.017 176.591 176.600 0.013 0.000 0.966 45 E CA 0.056 56.466 56.400 0.017 0.000 0.937 45 E CB 0.663 30.374 29.700 0.019 0.000 0.923 45 E HN 0.496 nan 8.360 nan 0.000 0.468 46 E N 4.088 124.286 120.200 -0.004 0.000 2.568 46 E HA -0.097 4.238 4.350 -0.025 0.000 0.262 46 E C -0.435 176.165 176.600 0.000 0.000 0.961 46 E CA 0.051 56.447 56.400 -0.007 0.000 0.945 46 E CB 0.441 30.131 29.700 -0.016 0.000 0.924 46 E HN 0.453 nan 8.360 nan 0.000 0.467 47 I N 5.245 125.815 120.570 -0.001 0.000 2.396 47 I HA 0.050 4.205 4.170 -0.025 0.000 0.289 47 I C 1.288 177.403 176.117 -0.004 0.000 1.056 47 I CA 0.313 61.611 61.300 -0.002 0.000 1.365 47 I CB 0.678 38.673 38.000 -0.009 0.000 1.407 47 I HN 0.478 nan 8.210 nan 0.000 0.509 48 K N 4.089 124.487 120.400 -0.003 0.000 2.438 48 K HA 0.220 4.525 4.320 -0.025 0.000 0.206 48 K C -0.325 176.273 176.600 -0.003 0.000 1.081 48 K CA 0.110 56.396 56.287 -0.003 0.000 1.053 48 K CB 0.735 33.234 32.500 -0.002 0.000 0.908 48 K HN 0.510 nan 8.250 nan 0.000 0.556 49 E N 0.403 120.601 120.200 -0.004 0.000 2.292 49 E HA 0.040 4.375 4.350 -0.025 0.000 0.272 49 E C -0.113 176.483 176.600 -0.006 0.000 0.881 49 E CA -0.262 56.136 56.400 -0.004 0.000 0.754 49 E CB 2.051 31.750 29.700 -0.002 0.000 1.201 49 E HN -0.100 nan 8.360 nan 0.000 0.425 50 Q N 2.062 121.858 119.800 -0.006 0.000 2.133 50 Q HA -0.243 4.082 4.340 -0.025 0.000 0.208 50 Q C 1.609 177.603 176.000 -0.009 0.000 0.991 50 Q CA 2.241 58.040 55.803 -0.008 0.000 0.867 50 Q CB 0.083 28.817 28.738 -0.006 0.000 0.911 50 Q HN 0.668 nan 8.270 nan 0.000 0.417 51 E N -1.243 118.953 120.200 -0.007 0.000 2.118 51 E HA -0.171 4.164 4.350 -0.025 0.000 0.195 51 E C 1.720 178.315 176.600 -0.009 0.000 0.992 51 E CA 1.442 57.838 56.400 -0.006 0.000 0.804 51 E CB 0.087 29.785 29.700 -0.004 0.000 0.741 51 E HN 0.321 nan 8.360 nan 0.000 0.458 52 V N 0.260 120.169 119.914 -0.009 0.000 2.379 52 V HA -0.194 3.911 4.120 -0.025 0.000 0.245 52 V C 2.397 178.478 176.094 -0.022 0.000 1.044 52 V CA 1.112 63.405 62.300 -0.011 0.000 1.036 52 V CB -0.011 31.808 31.823 -0.005 0.000 0.664 52 V HN 0.178 nan 8.190 nan 0.000 0.453 53 V N 0.430 120.330 119.914 -0.024 0.000 2.287 53 V HA -0.301 3.804 4.120 -0.025 0.000 0.248 53 V C 2.296 178.368 176.094 -0.036 0.000 1.053 53 V CA 2.298 64.577 62.300 -0.035 0.000 1.027 53 V CB -0.801 31.005 31.823 -0.029 0.000 0.646 53 V HN 0.548 nan 8.190 nan 0.000 0.447 54 D N -0.109 120.277 120.400 -0.024 0.000 2.104 54 D HA -0.146 4.479 4.640 -0.025 0.000 0.194 54 D C 2.272 178.558 176.300 -0.022 0.000 0.994 54 D CA 1.131 55.119 54.000 -0.020 0.000 0.830 54 D CB -0.274 40.518 40.800 -0.013 0.000 0.959 54 D HN 0.304 nan 8.370 nan 0.000 0.452 55 K N 0.492 120.879 120.400 -0.021 0.000 2.057 55 K HA -0.016 4.289 4.320 -0.025 0.000 0.206 55 K C 2.280 178.863 176.600 -0.029 0.000 1.050 55 K CA 0.256 56.532 56.287 -0.018 0.000 0.935 55 K CB -0.567 31.927 32.500 -0.010 0.000 0.715 55 K HN 0.111 nan 8.250 nan 0.000 0.439 56 V N 1.542 121.427 119.914 -0.049 0.000 2.295 56 V HA -0.254 3.851 4.120 -0.025 0.000 0.246 56 V C 2.462 178.498 176.094 -0.096 0.000 1.049 56 V CA 1.698 63.944 62.300 -0.089 0.000 1.024 56 V CB -0.430 31.303 31.823 -0.150 0.000 0.648 56 V HN 0.218 nan 8.190 nan 0.000 0.447 57 M N 0.657 120.209 119.600 -0.079 0.000 2.073 57 M HA -0.213 4.252 4.480 -0.025 0.000 0.258 57 M C 2.055 178.336 176.300 -0.031 0.000 1.070 57 M CA 2.303 57.569 55.300 -0.056 0.000 1.103 57 M CB -0.690 31.887 32.600 -0.039 0.000 1.321 57 M HN 0.378 nan 8.290 nan 0.000 0.405 58 E N -0.957 119.230 120.200 -0.022 0.000 2.097 58 E HA -0.178 4.157 4.350 -0.025 0.000 0.196 58 E C 1.662 178.258 176.600 -0.007 0.000 1.000 58 E CA 2.443 58.837 56.400 -0.011 0.000 0.804 58 E CB -0.498 29.197 29.700 -0.007 0.000 0.740 58 E HN 0.625 nan 8.360 nan 0.000 0.454 59 T N 0.414 114.961 114.554 -0.012 0.000 2.759 59 T HA -0.125 4.210 4.350 -0.025 0.000 0.269 59 T C 1.742 176.443 174.700 0.002 0.000 1.042 59 T CA 1.417 63.516 62.100 -0.002 0.000 1.140 59 T CB -0.150 68.719 68.868 0.002 0.000 0.864 59 T HN 0.147 nan 8.240 nan 0.000 0.455 60 L N 0.203 121.418 121.223 -0.013 0.000 2.354 60 L HA 0.183 4.509 4.340 -0.025 0.000 0.212 60 L C 0.847 177.725 176.870 0.014 0.000 1.091 60 L CA 0.203 55.042 54.840 -0.001 0.000 0.828 60 L CB 0.004 42.038 42.059 -0.041 0.000 0.973 60 L HN 0.110 nan 8.230 nan 0.000 0.461 61 D N 0.185 120.591 120.400 0.009 0.000 2.416 61 D HA -0.009 4.616 4.640 -0.025 0.000 0.240 61 D C 0.781 177.093 176.300 0.019 0.000 1.250 61 D CA 0.196 54.208 54.000 0.020 0.000 0.967 61 D CB 0.421 41.231 40.800 0.016 0.000 1.059 61 D HN -0.052 nan 8.370 nan 0.000 0.512 62 N N 1.900 120.614 118.700 0.023 0.000 2.290 62 N HA -0.092 4.633 4.740 -0.025 0.000 0.179 62 N C 0.885 176.407 175.510 0.021 0.000 1.016 62 N CA 0.746 53.808 53.050 0.019 0.000 0.871 62 N CB 0.117 38.614 38.487 0.017 0.000 0.987 62 N HN 0.530 nan 8.380 nan 0.000 0.431 63 D N -1.252 119.164 120.400 0.028 0.000 2.355 63 D HA 0.130 4.756 4.640 -0.025 0.000 0.218 63 D C 1.177 177.492 176.300 0.025 0.000 1.004 63 D CA 0.700 54.717 54.000 0.028 0.000 0.880 63 D CB -0.414 40.407 40.800 0.035 0.000 0.911 63 D HN 0.179 nan 8.370 nan 0.000 0.528 64 G N 1.539 110.354 108.800 0.024 0.000 2.159 64 G HA2 -0.321 3.624 3.960 -0.025 0.000 0.256 64 G HA3 -0.321 3.624 3.960 -0.025 0.000 0.256 64 G C 0.588 175.501 174.900 0.022 0.000 0.977 64 G CA 0.521 45.633 45.100 0.020 0.000 0.652 64 G HN 0.548 nan 8.290 nan 0.000 0.531 65 D N 0.156 120.574 120.400 0.029 0.000 2.363 65 D HA 0.333 4.958 4.640 -0.025 0.000 0.226 65 D C 1.908 178.224 176.300 0.027 0.000 1.020 65 D CA 0.806 54.823 54.000 0.030 0.000 0.892 65 D CB -0.783 40.040 40.800 0.039 0.000 0.900 65 D HN 1.613 nan 8.370 nan 0.000 0.531 66 G N -0.474 108.340 108.800 0.023 0.000 2.168 66 G HA2 -0.318 3.627 3.960 -0.025 0.000 0.263 66 G HA3 -0.318 3.627 3.960 -0.025 0.000 0.263 66 G C 0.070 174.983 174.900 0.021 0.000 0.977 66 G CA 0.501 45.611 45.100 0.017 0.000 0.659 66 G HN 0.515 nan 8.290 nan 0.000 0.533 67 E N -1.435 118.787 120.200 0.035 0.000 2.339 67 E HA 0.548 4.883 4.350 -0.025 0.000 0.262 67 E C -0.569 176.074 176.600 0.072 0.000 0.934 67 E CA -0.688 55.741 56.400 0.048 0.000 0.802 67 E CB 2.185 31.920 29.700 0.058 0.000 1.275 67 E HN 0.244 nan 8.360 nan 0.000 0.427 68 C N 2.930 122.289 119.300 0.097 0.000 2.251 68 C HA 0.330 4.775 4.460 -0.025 0.000 0.323 68 C C -0.361 174.795 174.990 0.278 0.000 1.241 68 C CA -0.577 58.533 59.018 0.154 0.000 1.601 68 C CB -1.465 26.362 27.740 0.145 0.000 2.251 68 C HN 0.699 nan 8.230 nan 0.000 0.488 69 D N 2.908 123.459 120.400 0.252 0.000 2.506 69 D HA 0.139 4.764 4.640 -0.025 0.000 0.272 69 D C 0.758 177.176 176.300 0.197 0.000 1.214 69 D CA -0.779 53.417 54.000 0.327 0.000 1.067 69 D CB 0.119 41.050 40.800 0.218 0.000 1.117 69 D HN 0.378 nan 8.370 nan 0.000 0.578 70 F N -0.249 119.583 119.950 -0.197 0.000 2.186 70 F HA -0.108 4.403 4.527 -0.027 0.000 0.299 70 F C 2.495 178.167 175.800 -0.213 0.000 1.090 70 F CA 2.013 59.609 58.000 -0.673 0.000 1.307 70 F CB -0.312 38.233 39.000 -0.760 0.000 1.019 70 F HN 0.569 nan 8.300 nan 0.000 0.489 71 Q N 0.336 120.079 119.800 -0.095 0.000 2.061 71 Q HA -0.261 4.064 4.340 -0.025 0.000 0.204 71 Q C 1.861 177.788 176.000 -0.122 0.000 0.984 71 Q CA 2.359 58.096 55.803 -0.110 0.000 0.846 71 Q CB -0.558 28.178 28.738 -0.003 0.000 0.902 71 Q HN 0.561 nan 8.270 nan 0.000 0.421 72 E N -0.362 119.820 120.200 -0.030 0.000 2.152 72 E HA -0.126 4.209 4.350 -0.025 0.000 0.192 72 E C 1.594 178.224 176.600 0.051 0.000 0.983 72 E CA 0.880 57.292 56.400 0.020 0.000 0.818 72 E CB -0.155 29.587 29.700 0.071 0.000 0.758 72 E HN 0.411 nan 8.360 nan 0.000 0.467 73 F N 1.074 120.950 119.950 -0.124 0.000 2.113 73 F HA -0.199 4.309 4.527 -0.032 0.000 0.297 73 F C 2.033 177.722 175.800 -0.185 0.000 1.103 73 F CA 1.200 59.150 58.000 -0.084 0.000 1.248 73 F CB -0.058 38.876 39.000 -0.110 0.000 0.999 73 F HN -0.035 nan 8.300 nan 0.000 0.475 74 M N 0.678 119.927 119.600 -0.586 0.000 2.149 74 M HA -0.155 4.310 4.480 -0.025 0.000 0.261 74 M C 2.514 178.600 176.300 -0.356 0.000 1.064 74 M CA 1.643 56.596 55.300 -0.578 0.000 1.102 74 M CB -2.054 30.235 32.600 -0.518 0.000 1.369 74 M HN 0.316 nan 8.290 nan 0.000 0.408 75 A N -0.532 122.157 122.820 -0.219 0.000 1.908 75 A HA -0.219 4.086 4.320 -0.025 0.000 0.218 75 A C 2.118 179.657 177.584 -0.076 0.000 1.181 75 A CA 1.601 53.567 52.037 -0.119 0.000 0.627 75 A CB -1.105 17.863 19.000 -0.053 0.000 0.818 75 A HN 0.456 nan 8.150 nan 0.000 0.445 76 F N 0.798 120.617 119.950 -0.219 0.000 2.134 76 F HA -0.126 4.405 4.527 0.006 0.000 0.299 76 F C 2.191 177.836 175.800 -0.258 0.000 1.097 76 F CA 1.701 59.589 58.000 -0.186 0.000 1.264 76 F CB -0.558 38.373 39.000 -0.116 0.000 1.001 76 F HN 0.016 nan 8.300 nan 0.000 0.479 77 V N 0.808 120.382 119.914 -0.567 0.000 2.332 77 V HA -0.343 3.762 4.120 -0.025 0.000 0.248 77 V C 2.807 178.658 176.094 -0.405 0.000 1.055 77 V CA 1.963 63.890 62.300 -0.622 0.000 1.038 77 V CB -1.644 29.790 31.823 -0.649 0.000 0.651 77 V HN 0.506 nan 8.190 nan 0.000 0.450 78 A N -1.200 121.442 122.820 -0.298 0.000 1.933 78 A HA -0.200 4.105 4.320 -0.025 0.000 0.218 78 A C 2.177 179.650 177.584 -0.184 0.000 1.175 78 A CA 1.901 53.814 52.037 -0.206 0.000 0.628 78 A CB -0.442 18.466 19.000 -0.154 0.000 0.814 78 A HN 0.403 nan 8.150 nan 0.000 0.444 79 M N -0.518 118.972 119.600 -0.184 0.000 2.349 79 M HA 0.006 4.471 4.480 -0.025 0.000 0.266 79 M C 2.016 178.202 176.300 -0.189 0.000 1.076 79 M CA 0.924 56.144 55.300 -0.134 0.000 1.126 79 M CB -0.725 31.846 32.600 -0.048 0.000 1.392 79 M HN 0.239 nan 8.290 nan 0.000 0.440 80 V N -0.429 119.281 119.914 -0.341 0.000 2.346 80 V HA -0.195 3.910 4.120 -0.025 0.000 0.244 80 V C 2.224 178.149 176.094 -0.281 0.000 1.037 80 V CA 1.942 64.036 62.300 -0.342 0.000 1.029 80 V CB -1.070 30.454 31.823 -0.498 0.000 0.663 80 V HN 0.393 nan 8.190 nan 0.000 0.454 81 T N -0.127 114.273 114.554 -0.256 0.000 2.684 81 T HA -0.219 4.116 4.350 -0.025 0.000 0.267 81 T C 1.948 176.566 174.700 -0.136 0.000 1.036 81 T CA 2.191 64.174 62.100 -0.195 0.000 1.148 81 T CB -0.478 68.291 68.868 -0.165 0.000 0.863 81 T HN 0.543 nan 8.240 nan 0.000 0.436 82 T N 2.175 116.659 114.554 -0.117 0.000 2.684 82 T HA -0.070 4.265 4.350 -0.025 0.000 0.267 82 T C 2.445 177.141 174.700 -0.008 0.000 1.036 82 T CA 1.241 63.319 62.100 -0.037 0.000 1.148 82 T CB -0.761 68.081 68.868 -0.043 0.000 0.863 82 T HN 0.454 nan 8.240 nan 0.000 0.436 83 A N 0.730 123.508 122.820 -0.071 0.000 1.884 83 A HA -0.251 4.054 4.320 -0.025 0.000 0.219 83 A C 2.762 180.283 177.584 -0.105 0.000 1.197 83 A CA 2.117 54.108 52.037 -0.077 0.000 0.637 83 A CB -1.572 17.362 19.000 -0.110 0.000 0.827 83 A HN 0.669 nan 8.150 nan 0.000 0.450 84 C N -1.728 117.444 119.300 -0.213 0.000 2.425 84 C HA -0.089 4.356 4.460 -0.025 0.000 0.277 84 C C 2.592 177.557 174.990 -0.042 0.000 1.280 84 C CA 1.524 60.360 59.018 -0.304 0.000 1.744 84 C CB -1.465 25.970 27.740 -0.509 0.000 1.989 84 C HN 0.776 nan 8.230 nan 0.000 0.491 85 H N 0.709 119.755 119.070 -0.039 0.000 2.307 85 H HA -0.039 4.502 4.556 -0.026 0.000 0.303 85 H C 2.178 177.595 175.328 0.149 0.000 1.073 85 H CA 2.328 58.409 56.048 0.055 0.000 1.338 85 H CB -0.373 29.360 29.762 -0.049 0.000 1.389 85 H HN 0.557 nan 8.280 nan 0.000 0.503 86 E N -0.539 119.729 120.200 0.113 0.000 2.086 86 E HA -0.263 4.072 4.350 -0.025 0.000 0.200 86 E C 1.992 178.586 176.600 -0.010 0.000 1.012 86 E CA 1.337 57.765 56.400 0.046 0.000 0.812 86 E CB -0.357 29.362 29.700 0.031 0.000 0.743 86 E HN 0.415 nan 8.360 nan 0.000 0.453 87 F N 0.941 120.767 119.950 -0.206 0.000 2.027 87 F HA -0.214 4.300 4.527 -0.023 0.000 0.297 87 F C 0.720 176.345 175.800 -0.291 0.000 1.129 87 F CA 1.256 59.045 58.000 -0.352 0.000 1.195 87 F CB -0.210 38.395 39.000 -0.659 0.000 0.960 87 F HN -0.176 nan 8.300 nan 0.000 0.485 88 F N 1.665 121.749 119.950 0.223 0.000 2.443 88 F HA 0.151 4.664 4.527 -0.024 0.000 0.353 88 F C 0.570 176.369 175.800 -0.002 0.000 1.101 88 F CA -0.949 57.125 58.000 0.123 0.000 1.226 88 F CB -0.146 38.974 39.000 0.199 0.000 1.140 88 F HN 0.090 nan 8.300 nan 0.000 0.557 89 E N 4.048 124.310 120.200 0.103 0.000 2.166 89 E HA 0.188 4.523 4.350 -0.025 0.000 0.279 89 E C -1.028 175.545 176.600 -0.044 0.000 1.095 89 E CA -0.462 55.882 56.400 -0.094 0.000 0.888 89 E CB 0.025 29.668 29.700 -0.094 0.000 1.041 89 E HN 0.809 nan 8.360 nan 0.000 0.414 90 H N 0.000 119.050 119.070 -0.033 0.000 2.539 90 H HA 0.000 4.541 4.556 -0.025 0.000 0.296 90 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 90 H CB 0.000 29.740 29.762 -0.037 0.000 1.292 90 H HN 0.000 nan 8.280 nan 0.000 0.496