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 3gpa_1_C DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP E 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.931 174.900 0.052 0.000 0.946 0 G CA 0.000 45.122 45.100 0.037 0.000 0.502 1 L N 1.661 122.915 121.223 0.050 0.000 2.540 1 L HA 0.262 4.601 4.340 -0.002 0.000 0.276 1 L C 0.407 177.319 176.870 0.069 0.000 1.212 1 L CA 0.810 55.690 54.840 0.066 0.000 0.893 1 L CB 0.718 42.809 42.059 0.053 0.000 1.138 1 L HN 0.293 nan 8.230 nan 0.000 0.491 2 Q N 3.969 123.823 119.800 0.091 0.000 2.528 2 Q HA 0.614 4.953 4.340 -0.002 0.000 0.289 2 Q C -1.151 174.898 176.000 0.081 0.000 1.091 2 Q CA -1.047 54.800 55.803 0.073 0.000 0.797 2 Q CB 2.868 31.645 28.738 0.064 0.000 1.466 2 Q HN 0.524 nan 8.270 nan 0.000 0.436 3 R N 0.087 120.623 120.500 0.060 0.000 2.803 3 R HA 0.710 5.048 4.340 -0.002 0.000 0.276 3 R C -0.843 175.487 176.300 0.050 0.000 0.978 3 R CA -0.683 55.452 56.100 0.058 0.000 0.939 3 R CB 2.269 32.592 30.300 0.038 0.000 1.179 3 R HN 0.574 nan 8.270 nan 0.000 0.472 4 T N 0.874 115.462 114.554 0.056 0.000 2.864 4 T HA 0.480 4.829 4.350 -0.002 0.000 0.299 4 T C -1.701 173.064 174.700 0.109 0.000 1.166 4 T CA -0.683 61.455 62.100 0.063 0.000 1.007 4 T CB 1.676 70.546 68.868 0.004 0.000 1.219 4 T HN 0.399 nan 8.240 nan 0.000 0.506 5 L N 3.680 124.992 121.223 0.150 0.000 2.296 5 L HA 0.842 5.181 4.340 -0.002 0.000 0.286 5 L C -1.193 175.809 176.870 0.219 0.000 1.023 5 L CA -0.375 54.590 54.840 0.207 0.000 0.812 5 L CB 1.298 43.535 42.059 0.296 0.000 1.223 5 L HN 0.467 nan 8.230 nan 0.000 0.421 6 V N 6.221 126.248 119.914 0.189 0.000 2.495 6 V HA 0.478 4.596 4.120 -0.002 0.000 0.298 6 V C -0.244 175.884 176.094 0.056 0.000 1.031 6 V CA -0.569 61.837 62.300 0.177 0.000 0.871 6 V CB 1.868 33.853 31.823 0.271 0.000 0.988 6 V HN 0.597 nan 8.190 nan 0.000 0.432 7 L N 5.236 126.475 121.223 0.027 0.000 2.329 7 L HA 0.591 4.929 4.340 -0.002 0.000 0.279 7 L C -0.706 176.165 176.870 0.002 0.000 1.014 7 L CA -0.749 54.009 54.840 -0.137 0.000 0.814 7 L CB 1.850 43.676 42.059 -0.387 0.000 1.257 7 L HN 0.367 nan 8.230 nan 0.000 0.424 8 I N 3.002 123.591 120.570 0.031 0.000 2.312 8 I HA 0.262 4.431 4.170 -0.002 0.000 0.291 8 I C 0.393 176.586 176.117 0.127 0.000 1.031 8 I CA -0.317 61.035 61.300 0.087 0.000 1.293 8 I CB 0.977 39.033 38.000 0.093 0.000 1.403 8 I HN 0.600 nan 8.210 nan 0.000 0.484 9 K N 7.492 127.956 120.400 0.106 0.000 2.107 9 K HA 0.275 4.594 4.320 -0.002 0.000 0.251 9 K C -1.509 175.176 176.600 0.143 0.000 1.012 9 K CA -1.321 54.998 56.287 0.052 0.000 0.920 9 K CB 0.599 33.170 32.500 0.119 0.000 1.033 9 K HN 0.202 nan 8.250 nan 0.000 0.478 10 P HA -0.210 nan 4.420 nan 0.000 0.219 10 P C 0.451 177.910 177.300 0.265 0.000 1.146 10 P CA 1.290 64.429 63.100 0.065 0.000 0.808 10 P CB 0.069 31.622 31.700 -0.244 0.000 0.779 11 D N -0.101 120.511 120.400 0.352 0.000 2.178 11 D HA -0.154 4.485 4.640 -0.002 0.000 0.201 11 D C 1.744 178.159 176.300 0.192 0.000 0.980 11 D CA 1.501 55.692 54.000 0.318 0.000 0.842 11 D CB -1.043 39.955 40.800 0.329 0.000 0.948 11 D HN 0.118 nan 8.370 nan 0.000 0.472 12 A N 0.214 123.127 122.820 0.154 0.000 1.902 12 A HA -0.075 4.244 4.320 -0.002 0.000 0.217 12 A C 2.087 179.628 177.584 -0.071 0.000 1.181 12 A CA 1.039 53.072 52.037 -0.007 0.000 0.623 12 A CB -1.066 17.864 19.000 -0.117 0.000 0.818 12 A HN 0.210 nan 8.150 nan 0.000 0.443 13 F N -0.161 119.831 119.950 0.071 0.000 2.146 13 F HA -0.086 4.444 4.527 0.006 0.000 0.298 13 F C 2.523 178.364 175.800 0.067 0.000 1.096 13 F CA 1.461 59.507 58.000 0.076 0.000 1.275 13 F CB -0.206 38.846 39.000 0.087 0.000 1.008 13 F HN 0.174 nan 8.300 nan 0.000 0.480 14 E N 0.602 120.951 120.200 0.248 0.000 2.110 14 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 14 E C 1.847 178.509 176.600 0.104 0.000 0.988 14 E CA 1.136 57.632 56.400 0.160 0.000 0.804 14 E CB -0.099 29.693 29.700 0.153 0.000 0.745 14 E HN 0.389 nan 8.360 nan 0.000 0.458 15 R N -0.411 120.138 120.500 0.082 0.000 2.359 15 R HA 0.140 4.478 4.340 -0.002 0.000 0.231 15 R C 0.229 176.543 176.300 0.023 0.000 0.913 15 R CA 0.267 56.395 56.100 0.046 0.000 1.075 15 R CB 0.430 30.752 30.300 0.037 0.000 1.087 15 R HN -0.097 nan 8.270 nan 0.000 0.515 16 S N 0.655 116.366 115.700 0.019 0.000 3.706 16 S HA -0.128 4.340 4.470 -0.002 0.000 0.363 16 S C 0.344 174.919 174.600 -0.042 0.000 0.999 16 S CA 0.451 58.645 58.200 -0.010 0.000 1.143 16 S CB -1.325 61.880 63.200 0.009 0.000 0.902 16 S HN 0.400 nan 8.310 nan 0.000 0.476 17 L N -0.668 120.510 121.223 -0.075 0.000 2.959 17 L HA 0.190 4.529 4.340 -0.002 0.000 0.259 17 L C 1.836 178.634 176.870 -0.120 0.000 1.185 17 L CA -0.114 54.682 54.840 -0.072 0.000 0.998 17 L CB 0.291 42.325 42.059 -0.042 0.000 1.337 17 L HN 0.315 nan 8.230 nan 0.000 0.555 18 V N 0.789 120.574 119.914 -0.215 0.000 2.233 18 V HA -0.350 3.769 4.120 -0.002 0.000 0.247 18 V C 2.749 178.771 176.094 -0.120 0.000 1.050 18 V CA 2.356 64.494 62.300 -0.270 0.000 1.010 18 V CB -0.725 30.828 31.823 -0.451 0.000 0.637 18 V HN 0.567 nan 8.190 nan 0.000 0.444 19 A N -0.190 122.581 122.820 -0.081 0.000 1.933 19 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 19 A C 2.181 179.753 177.584 -0.021 0.000 1.175 19 A CA 2.011 54.028 52.037 -0.033 0.000 0.628 19 A CB -0.526 18.461 19.000 -0.023 0.000 0.814 19 A HN 0.612 nan 8.150 nan 0.000 0.444 20 E N 0.559 120.741 120.200 -0.030 0.000 2.058 20 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 20 E C 1.658 178.249 176.600 -0.016 0.000 0.997 20 E CA 1.828 58.216 56.400 -0.020 0.000 0.801 20 E CB -0.445 29.242 29.700 -0.022 0.000 0.746 20 E HN 0.638 nan 8.360 nan 0.000 0.450 21 I N -0.123 120.433 120.570 -0.024 0.000 2.179 21 I HA -0.276 3.893 4.170 -0.002 0.000 0.242 21 I C 2.625 178.744 176.117 0.003 0.000 1.088 21 I CA 1.375 62.666 61.300 -0.015 0.000 1.357 21 I CB -0.324 37.665 38.000 -0.019 0.000 1.051 21 I HN 0.184 nan 8.210 nan 0.000 0.409 22 M N 0.381 119.996 119.600 0.026 0.000 2.213 22 M HA -0.114 4.365 4.480 -0.002 0.000 0.263 22 M C 2.331 178.669 176.300 0.063 0.000 1.062 22 M CA 1.881 57.232 55.300 0.085 0.000 1.105 22 M CB -0.751 31.914 32.600 0.109 0.000 1.385 22 M HN 0.397 nan 8.290 nan 0.000 0.417 23 G N 0.063 108.882 108.800 0.032 0.000 2.408 23 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.217 23 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.217 23 G C 1.627 176.534 174.900 0.013 0.000 1.150 23 G CA 0.470 45.585 45.100 0.024 0.000 0.776 23 G HN 0.376 nan 8.290 nan 0.000 0.542 24 R N -0.279 120.221 120.500 -0.000 0.000 2.096 24 R HA 0.064 4.403 4.340 -0.002 0.000 0.235 24 R C 2.467 178.761 176.300 -0.010 0.000 1.127 24 R CA 1.014 57.110 56.100 -0.007 0.000 0.968 24 R CB -0.281 30.010 30.300 -0.015 0.000 0.861 24 R HN 0.404 nan 8.270 nan 0.000 0.440 25 I N 0.015 120.557 120.570 -0.046 0.000 2.406 25 I HA -0.175 3.994 4.170 -0.002 0.000 0.249 25 I C 2.441 178.564 176.117 0.011 0.000 1.122 25 I CA 0.958 62.196 61.300 -0.104 0.000 1.431 25 I CB -0.183 37.549 38.000 -0.447 0.000 1.087 25 I HN 0.199 nan 8.210 nan 0.000 0.424 26 E N 1.641 121.863 120.200 0.037 0.000 2.077 26 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 26 E C 1.989 178.610 176.600 0.035 0.000 0.989 26 E CA 1.206 57.653 56.400 0.077 0.000 0.800 26 E CB 0.144 29.894 29.700 0.083 0.000 0.746 26 E HN 0.319 nan 8.360 nan 0.000 0.452 27 K N 0.210 120.621 120.400 0.019 0.000 2.362 27 K HA -0.100 4.219 4.320 -0.002 0.000 0.200 27 K C 1.700 178.286 176.600 -0.022 0.000 1.046 27 K CA 0.608 56.894 56.287 -0.002 0.000 0.952 27 K CB 0.041 32.541 32.500 -0.001 0.000 0.753 27 K HN -0.004 nan 8.250 nan 0.000 0.466 28 K N 0.899 121.292 120.400 -0.012 0.000 2.437 28 K HA 0.013 4.331 4.320 -0.002 0.000 0.198 28 K C -0.021 176.411 176.600 -0.280 0.000 1.024 28 K CA 0.079 56.324 56.287 -0.069 0.000 1.148 28 K CB -0.029 32.512 32.500 0.068 0.000 0.860 28 K HN 0.139 nan 8.250 nan 0.000 0.515 29 N N -0.534 118.048 118.700 -0.196 0.000 2.882 29 N HA -0.169 4.570 4.740 -0.002 0.000 0.249 29 N C -1.069 174.239 175.510 -0.335 0.000 1.079 29 N CA -0.087 52.816 53.050 -0.244 0.000 0.800 29 N CB -0.901 37.425 38.487 -0.269 0.000 1.124 29 N HN 0.029 nan 8.380 nan 0.000 0.557 30 F N 1.341 121.286 119.950 -0.010 0.000 2.375 30 F HA 0.415 4.938 4.527 -0.007 0.000 0.333 30 F C 0.946 176.831 175.800 0.142 0.000 1.104 30 F CA -0.031 57.988 58.000 0.032 0.000 1.149 30 F CB 0.832 39.788 39.000 -0.075 0.000 1.190 30 F HN -0.252 nan 8.300 nan 0.000 0.533 31 K N 3.489 124.121 120.400 0.387 0.000 2.221 31 K HA 0.458 4.777 4.320 -0.002 0.000 0.258 31 K C -0.602 176.141 176.600 0.239 0.000 0.944 31 K CA -0.587 55.857 56.287 0.261 0.000 0.823 31 K CB 2.257 34.836 32.500 0.131 0.000 1.113 31 K HN 0.552 nan 8.250 nan 0.000 0.431 32 I N 2.728 123.355 120.570 0.095 0.000 2.505 32 I HA -0.072 4.096 4.170 -0.002 0.000 0.287 32 I C 1.352 177.413 176.117 -0.094 0.000 1.104 32 I CA -0.083 61.137 61.300 -0.133 0.000 1.387 32 I CB 0.472 38.391 38.000 -0.135 0.000 1.404 32 I HN 0.281 nan 8.210 nan 0.000 0.528 33 V N 4.313 124.140 119.914 -0.146 0.000 2.949 33 V HA 0.046 4.165 4.120 -0.002 0.000 0.245 33 V C 0.647 176.629 176.094 -0.186 0.000 1.086 33 V CA 0.833 63.058 62.300 -0.125 0.000 1.097 33 V CB 0.098 31.857 31.823 -0.108 0.000 0.762 33 V HN 0.896 nan 8.190 nan 0.000 0.470 34 S N -0.515 115.005 115.700 -0.300 0.000 2.565 34 S HA 0.771 5.240 4.470 -0.002 0.000 0.269 34 S C -0.984 173.472 174.600 -0.239 0.000 1.153 34 S CA -0.637 57.381 58.200 -0.304 0.000 0.835 34 S CB 2.617 65.522 63.200 -0.492 0.000 1.122 34 S HN 0.199 nan 8.310 nan 0.000 0.462 35 M N 1.144 120.781 119.600 0.062 0.000 2.365 35 M HA 0.541 5.019 4.480 -0.002 0.000 0.288 35 M C -2.560 173.913 176.300 0.289 0.000 1.152 35 M CA -0.287 55.142 55.300 0.215 0.000 0.948 35 M CB 1.927 34.557 32.600 0.050 0.000 1.729 35 M HN 0.852 nan 8.290 nan 0.000 0.487 36 K N 3.268 123.840 120.400 0.287 0.000 2.427 36 K HA 0.524 4.843 4.320 -0.002 0.000 0.252 36 K C -1.861 174.734 176.600 -0.009 0.000 0.931 36 K CA -0.572 55.727 56.287 0.019 0.000 0.793 36 K CB 2.864 35.249 32.500 -0.192 0.000 1.211 36 K HN 0.583 nan 8.250 nan 0.000 0.426 37 F N 2.429 122.222 119.950 -0.261 0.000 2.420 37 F HA 0.461 4.986 4.527 -0.003 0.000 0.342 37 F C -1.405 174.177 175.800 -0.364 0.000 1.113 37 F CA -0.540 57.361 58.000 -0.165 0.000 1.059 37 F CB 0.702 39.658 39.000 -0.073 0.000 1.128 37 F HN 0.459 nan 8.300 nan 0.000 0.475 38 W N 5.447 126.231 121.300 -0.860 0.000 2.362 38 W HA 0.336 4.994 4.660 -0.004 0.000 0.316 38 W C 1.029 176.916 176.519 -1.052 0.000 1.024 38 W CA -0.659 56.275 57.345 -0.685 0.000 1.270 38 W CB 1.406 30.650 29.460 -0.360 0.000 1.273 38 W HN 0.635 nan 8.180 nan 0.000 0.424 39 S N 1.238 116.575 115.700 -0.605 0.000 2.400 39 S HA -0.148 4.320 4.470 -0.002 0.000 0.232 39 S C 0.607 175.048 174.600 -0.265 0.000 1.025 39 S CA 0.945 58.909 58.200 -0.394 0.000 0.993 39 S CB 0.100 63.282 63.200 -0.031 0.000 0.808 39 S HN 0.483 nan 8.310 nan 0.000 0.478 40 K N 0.498 120.812 120.400 -0.142 0.000 2.651 40 K HA 0.548 4.867 4.320 -0.002 0.000 0.259 40 K C -1.294 175.297 176.600 -0.015 0.000 1.017 40 K CA -0.364 55.863 56.287 -0.101 0.000 0.897 40 K CB 1.507 33.966 32.500 -0.068 0.000 1.262 40 K HN 0.219 nan 8.250 nan 0.000 0.460 41 A N 4.926 127.695 122.820 -0.085 0.000 2.477 41 A HA 0.364 4.683 4.320 -0.002 0.000 0.246 41 A C -2.275 175.224 177.584 -0.142 0.000 1.078 41 A CA -0.960 50.981 52.037 -0.159 0.000 0.770 41 A CB -0.344 18.457 19.000 -0.331 0.000 1.011 41 A HN 0.484 nan 8.150 nan 0.000 0.494 42 P HA 0.043 nan 4.420 nan 0.000 0.264 42 P C 0.837 178.037 177.300 -0.166 0.000 1.183 42 P CA -0.048 62.980 63.100 -0.120 0.000 0.763 42 P CB 0.455 32.086 31.700 -0.115 0.000 0.807 43 R N 3.801 124.233 120.500 -0.114 0.000 2.115 43 R HA -0.161 4.177 4.340 -0.002 0.000 0.230 43 R C 1.787 178.022 176.300 -0.107 0.000 1.111 43 R CA 1.576 57.613 56.100 -0.104 0.000 0.976 43 R CB -0.296 29.960 30.300 -0.072 0.000 0.870 43 R HN 0.574 nan 8.270 nan 0.000 0.445 44 N N 0.534 119.167 118.700 -0.112 0.000 2.244 44 N HA -0.177 4.562 4.740 -0.002 0.000 0.183 44 N C 1.661 177.062 175.510 -0.182 0.000 1.016 44 N CA 0.876 53.864 53.050 -0.104 0.000 0.866 44 N CB -0.288 38.146 38.487 -0.089 0.000 0.980 44 N HN 0.136 nan 8.380 nan 0.000 0.430 45 L N 1.363 122.399 121.223 -0.311 0.000 2.017 45 L HA -0.029 4.310 4.340 -0.002 0.000 0.208 45 L C 2.425 179.031 176.870 -0.440 0.000 1.073 45 L CA 1.029 55.526 54.840 -0.571 0.000 0.745 45 L CB -0.719 40.773 42.059 -0.945 0.000 0.894 45 L HN 0.126 nan 8.230 nan 0.000 0.432 46 I N -0.686 119.748 120.570 -0.226 0.000 2.286 46 I HA -0.238 3.931 4.170 -0.002 0.000 0.248 46 I C 2.394 178.572 176.117 0.101 0.000 1.115 46 I CA 1.136 62.428 61.300 -0.013 0.000 1.392 46 I CB -1.087 36.908 38.000 -0.009 0.000 1.065 46 I HN 0.417 nan 8.210 nan 0.000 0.418 47 E N 0.418 120.653 120.200 0.057 0.000 2.072 47 E HA -0.213 4.136 4.350 -0.002 0.000 0.191 47 E C 2.181 178.906 176.600 0.208 0.000 0.985 47 E CA 0.841 57.372 56.400 0.219 0.000 0.801 47 E CB -0.091 29.725 29.700 0.193 0.000 0.750 47 E HN 0.550 nan 8.360 nan 0.000 0.452 48 Q N -0.079 119.742 119.800 0.034 0.000 2.045 48 Q HA -0.259 4.080 4.340 -0.002 0.000 0.206 48 Q C 2.175 178.172 176.000 -0.005 0.000 0.991 48 Q CA 1.888 57.676 55.803 -0.025 0.000 0.851 48 Q CB -0.324 28.324 28.738 -0.149 0.000 0.911 48 Q HN 0.404 nan 8.270 nan 0.000 0.418 49 H N -0.822 118.169 119.070 -0.132 0.000 2.353 49 H HA -0.170 4.385 4.556 -0.002 0.000 0.298 49 H C 0.592 175.830 175.328 -0.150 0.000 1.103 49 H CA 1.700 57.647 56.048 -0.169 0.000 1.293 49 H CB 0.025 29.685 29.762 -0.169 0.000 1.372 49 H HN 0.275 nan 8.280 nan 0.000 0.501 50 Y N 0.683 121.133 120.300 0.251 0.000 2.625 50 Y HA 0.091 4.639 4.550 -0.003 0.000 0.285 50 Y C 1.759 177.914 175.900 0.426 0.000 1.168 50 Y CA -0.337 57.980 58.100 0.360 0.000 1.250 50 Y CB 0.311 38.987 38.460 0.361 0.000 1.130 50 Y HN 0.326 nan 8.280 nan 0.000 0.526 51 K N 0.064 120.653 120.400 0.316 0.000 2.160 51 K HA -0.244 4.074 4.320 -0.002 0.000 0.206 51 K C 0.892 177.512 176.600 0.032 0.000 1.047 51 K CA 2.073 58.435 56.287 0.126 0.000 0.930 51 K CB -0.246 32.278 32.500 0.039 0.000 0.720 51 K HN 0.399 nan 8.250 nan 0.000 0.450 52 E N 0.271 120.523 120.200 0.086 0.000 2.409 52 E HA -0.109 4.239 4.350 -0.002 0.000 0.198 52 E C 1.139 177.642 176.600 -0.161 0.000 1.024 52 E CA 0.641 57.006 56.400 -0.058 0.000 0.861 52 E CB -0.014 29.629 29.700 -0.094 0.000 0.788 52 E HN 0.540 nan 8.360 nan 0.000 0.521 53 H N -0.989 118.115 119.070 0.057 0.000 2.652 53 H HA 0.120 4.675 4.556 -0.002 0.000 0.274 53 H C 1.973 177.104 175.328 -0.328 0.000 1.021 53 H CA 0.647 56.715 56.048 0.034 0.000 1.187 53 H CB 0.642 30.610 29.762 0.344 0.000 1.505 53 H HN 0.148 nan 8.280 nan 0.000 0.530 54 S N 0.832 116.174 115.700 -0.596 0.000 2.440 54 S HA -0.138 4.330 4.470 -0.002 0.000 0.238 54 S C 1.412 175.574 174.600 -0.731 0.000 1.010 54 S CA 1.077 58.465 58.200 -1.352 0.000 0.972 54 S CB 0.047 62.739 63.200 -0.847 0.000 0.774 54 S HN 0.304 nan 8.310 nan 0.000 0.501 55 E N 0.758 120.726 120.200 -0.387 0.000 2.474 55 E HA 0.203 4.552 4.350 -0.002 0.000 0.195 55 E C 0.112 176.595 176.600 -0.195 0.000 1.039 55 E CA 0.085 56.344 56.400 -0.234 0.000 0.881 55 E CB -0.038 29.562 29.700 -0.166 0.000 0.970 55 E HN 0.609 nan 8.360 nan 0.000 0.486 56 Q N 0.555 120.197 119.800 -0.263 0.000 2.306 56 Q HA 0.122 4.461 4.340 -0.002 0.000 0.241 56 Q C 1.444 177.266 176.000 -0.296 0.000 0.948 56 Q CA 0.018 55.609 55.803 -0.353 0.000 0.886 56 Q CB 1.185 29.463 28.738 -0.766 0.000 1.227 56 Q HN 0.080 nan 8.270 nan 0.000 0.457 57 S N 0.776 116.366 115.700 -0.183 0.000 2.400 57 S HA -0.218 4.251 4.470 -0.002 0.000 0.232 57 S C 1.531 176.132 174.600 0.001 0.000 1.025 57 S CA 1.761 59.935 58.200 -0.043 0.000 0.993 57 S CB -0.577 62.645 63.200 0.036 0.000 0.808 57 S HN 0.705 nan 8.310 nan 0.000 0.478 58 Y N -0.733 119.620 120.300 0.090 0.000 2.490 58 Y HA 0.431 4.981 4.550 -0.001 0.000 0.281 58 Y C 1.687 177.628 175.900 0.068 0.000 1.174 58 Y CA -1.211 56.922 58.100 0.054 0.000 1.295 58 Y CB -0.905 37.566 38.460 0.018 0.000 1.062 58 Y HN 0.192 nan 8.280 nan 0.000 0.522 59 F N 2.346 122.162 119.950 -0.223 0.000 2.043 59 F HA -0.298 4.228 4.527 -0.002 0.000 0.297 59 F C 1.937 177.740 175.800 0.006 0.000 1.121 59 F CA 2.203 60.141 58.000 -0.104 0.000 1.199 59 F CB -0.286 38.635 39.000 -0.133 0.000 0.968 59 F HN 0.052 nan 8.300 nan 0.000 0.478 60 N N 0.663 119.331 118.700 -0.055 0.000 2.120 60 N HA -0.181 4.558 4.740 -0.002 0.000 0.188 60 N C 1.398 176.838 175.510 -0.116 0.000 1.024 60 N CA 1.672 54.636 53.050 -0.143 0.000 0.852 60 N CB -0.720 37.773 38.487 0.011 0.000 1.003 60 N HN 0.391 nan 8.380 nan 0.000 0.424 61 D N 0.826 121.211 120.400 -0.025 0.000 2.144 61 D HA -0.105 4.534 4.640 -0.002 0.000 0.199 61 D C 2.073 178.382 176.300 0.014 0.000 0.984 61 D CA 0.302 54.306 54.000 0.007 0.000 0.834 61 D CB -0.336 40.486 40.800 0.038 0.000 0.955 61 D HN 0.147 nan 8.370 nan 0.000 0.465 62 L N 0.629 121.848 121.223 -0.007 0.000 2.017 62 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 62 L C 2.098 178.927 176.870 -0.068 0.000 1.073 62 L CA 1.676 56.502 54.840 -0.024 0.000 0.745 62 L CB -0.683 41.305 42.059 -0.119 0.000 0.894 62 L HN 0.035 nan 8.230 nan 0.000 0.432 63 C N -0.034 119.128 119.300 -0.229 0.000 2.440 63 C HA -0.099 4.360 4.460 -0.002 0.000 0.278 63 C C 2.339 177.259 174.990 -0.117 0.000 1.295 63 C CA 0.593 59.481 59.018 -0.217 0.000 1.738 63 C CB -1.148 26.359 27.740 -0.387 0.000 1.987 63 C HN 0.589 nan 8.230 nan 0.000 0.492 64 D N 0.308 120.663 120.400 -0.075 0.000 2.123 64 D HA -0.154 4.485 4.640 -0.002 0.000 0.196 64 D C 1.738 178.054 176.300 0.028 0.000 0.992 64 D CA 1.161 55.147 54.000 -0.024 0.000 0.833 64 D CB -0.617 40.183 40.800 0.000 0.000 0.954 64 D HN 0.594 nan 8.370 nan 0.000 0.455 65 F N 0.908 120.815 119.950 -0.072 0.000 2.095 65 F HA -0.234 4.291 4.527 -0.004 0.000 0.298 65 F C 2.141 177.913 175.800 -0.046 0.000 1.104 65 F CA 1.153 59.122 58.000 -0.052 0.000 1.232 65 F CB -0.022 38.945 39.000 -0.056 0.000 0.987 65 F HN -0.183 nan 8.300 nan 0.000 0.475 66 M N -0.151 119.223 119.600 -0.378 0.000 2.460 66 M HA -0.076 4.403 4.480 -0.002 0.000 0.263 66 M C 1.945 178.045 176.300 -0.333 0.000 1.071 66 M CA 0.751 55.768 55.300 -0.471 0.000 1.096 66 M CB -0.975 31.507 32.600 -0.196 0.000 1.408 66 M HN 0.265 nan 8.290 nan 0.000 0.463 67 V N 0.160 119.940 119.914 -0.224 0.000 3.621 67 V HA 0.029 4.148 4.120 -0.002 0.000 0.285 67 V C 1.804 177.814 176.094 -0.140 0.000 1.346 67 V CA 0.956 63.155 62.300 -0.168 0.000 1.104 67 V CB -0.228 31.525 31.823 -0.117 0.000 0.913 67 V HN 0.539 nan 8.190 nan 0.000 0.432 68 S N -0.425 115.188 115.700 -0.143 0.000 2.607 68 S HA 0.410 4.878 4.470 -0.002 0.000 0.224 68 S C 0.843 175.399 174.600 -0.073 0.000 0.969 68 S CA 0.525 58.687 58.200 -0.063 0.000 0.927 68 S CB 0.024 63.244 63.200 0.032 0.000 0.772 68 S HN 0.948 nan 8.310 nan 0.000 0.533 69 G N 0.283 108.995 108.800 -0.146 0.000 2.488 69 G HA2 0.527 4.485 3.960 -0.002 0.000 0.301 69 G HA3 0.527 4.485 3.960 -0.002 0.000 0.301 69 G C -3.605 171.124 174.900 -0.285 0.000 1.339 69 G CA -1.155 43.853 45.100 -0.153 0.000 0.803 69 G HN 0.069 nan 8.290 nan 0.000 0.482 70 P HA 0.510 nan 4.420 nan 0.000 0.272 70 P C -0.216 176.641 177.300 -0.739 0.000 1.240 70 P CA -0.201 62.434 63.100 -0.774 0.000 0.791 70 P CB 0.783 31.759 31.700 -1.206 0.000 0.978 71 I N -2.599 117.618 120.570 -0.588 0.000 3.095 71 I HA 0.626 4.794 4.170 -0.002 0.000 0.310 71 I C -1.317 174.786 176.117 -0.023 0.000 1.196 71 I CA -1.345 59.830 61.300 -0.208 0.000 0.985 71 I CB 2.297 40.143 38.000 -0.257 0.000 1.250 71 I HN 0.078 nan 8.210 nan 0.000 0.446 72 I N 2.760 123.445 120.570 0.192 0.000 2.465 72 I HA 0.385 4.554 4.170 -0.002 0.000 0.291 72 I C -0.322 175.813 176.117 0.030 0.000 1.014 72 I CA -0.554 60.883 61.300 0.229 0.000 1.093 72 I CB 2.300 40.504 38.000 0.341 0.000 1.267 72 I HN 0.757 nan 8.210 nan 0.000 0.431 73 S N 6.960 122.681 115.700 0.036 0.000 2.451 73 S HA 0.806 5.274 4.470 -0.002 0.000 0.301 73 S C -0.703 174.024 174.600 0.213 0.000 1.116 73 S CA -0.654 57.483 58.200 -0.105 0.000 1.093 73 S CB 1.352 64.293 63.200 -0.432 0.000 1.017 73 S HN 0.455 nan 8.310 nan 0.000 0.482 74 I N 2.236 122.879 120.570 0.122 0.000 2.545 74 I HA 0.415 4.584 4.170 -0.002 0.000 0.292 74 I C -0.967 175.088 176.117 -0.103 0.000 1.040 74 I CA -1.241 60.038 61.300 -0.035 0.000 1.068 74 I CB 2.361 40.180 38.000 -0.301 0.000 1.251 74 I HN 0.394 nan 8.210 nan 0.000 0.424 75 V N 5.902 125.633 119.914 -0.305 0.000 2.370 75 V HA 0.337 4.456 4.120 -0.002 0.000 0.279 75 V C -0.779 175.149 176.094 -0.278 0.000 1.029 75 V CA -0.486 61.661 62.300 -0.256 0.000 0.870 75 V CB 0.754 32.353 31.823 -0.373 0.000 0.984 75 V HN 0.441 nan 8.190 nan 0.000 0.451 76 Y N 2.800 123.078 120.300 -0.036 0.000 2.387 76 Y HA 0.560 5.108 4.550 -0.003 0.000 0.336 76 Y C 0.372 176.286 175.900 0.023 0.000 1.067 76 Y CA -0.404 57.693 58.100 -0.005 0.000 1.114 76 Y CB 1.856 40.285 38.460 -0.052 0.000 1.208 76 Y HN 0.629 nan 8.280 nan 0.000 0.458 77 E N 1.608 121.979 120.200 0.285 0.000 2.266 77 E HA 0.727 5.076 4.350 -0.002 0.000 0.268 77 E C -0.804 176.012 176.600 0.360 0.000 0.879 77 E CA -0.666 55.872 56.400 0.230 0.000 0.762 77 E CB 1.922 31.697 29.700 0.125 0.000 1.199 77 E HN 0.866 nan 8.360 nan 0.000 0.422 78 G N 1.321 110.331 108.800 0.349 0.000 2.316 78 G HA2 0.101 4.060 3.960 -0.002 0.000 0.296 78 G HA3 0.101 4.060 3.960 -0.002 0.000 0.296 78 G C -1.031 174.047 174.900 0.297 0.000 1.399 78 G CA -0.788 44.501 45.100 0.315 0.000 0.833 78 G HN 0.406 nan 8.290 nan 0.000 0.565 79 T N 0.978 115.621 114.554 0.148 0.000 2.908 79 T HA 0.333 4.681 4.350 -0.002 0.000 0.301 79 T C 0.704 175.539 174.700 0.225 0.000 1.019 79 T CA 1.768 63.944 62.100 0.127 0.000 1.152 79 T CB 0.641 69.529 68.868 0.034 0.000 0.966 79 T HN 1.130 nan 8.240 nan 0.000 0.540 80 D N 1.390 121.882 120.400 0.153 0.000 2.751 80 D HA -0.255 4.384 4.640 -0.002 0.000 0.233 80 D C 1.181 177.568 176.300 0.146 0.000 1.149 80 D CA 0.800 54.877 54.000 0.128 0.000 0.682 80 D CB -1.012 39.854 40.800 0.109 0.000 1.068 80 D HN 0.692 nan 8.370 nan 0.000 0.429 81 A N -0.277 122.634 122.820 0.150 0.000 1.908 81 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 81 A C 2.441 179.906 177.584 -0.198 0.000 1.181 81 A CA 1.596 53.590 52.037 -0.071 0.000 0.627 81 A CB -0.455 18.526 19.000 -0.032 0.000 0.818 81 A HN 0.532 nan 8.150 nan 0.000 0.445 82 I N -0.874 119.654 120.570 -0.071 0.000 2.142 82 I HA -0.232 3.937 4.170 -0.002 0.000 0.240 82 I C 2.871 178.944 176.117 -0.072 0.000 1.078 82 I CA 1.700 62.961 61.300 -0.065 0.000 1.343 82 I CB -0.272 37.719 38.000 -0.013 0.000 1.046 82 I HN 0.412 nan 8.210 nan 0.000 0.405 83 S N 0.327 116.007 115.700 -0.035 0.000 2.371 83 S HA -0.128 4.341 4.470 -0.002 0.000 0.224 83 S C 2.133 176.714 174.600 -0.032 0.000 1.029 83 S CA 1.084 59.271 58.200 -0.021 0.000 0.978 83 S CB -0.029 63.176 63.200 0.007 0.000 0.833 83 S HN 0.183 nan 8.310 nan 0.000 0.466 84 K N 1.250 121.638 120.400 -0.020 0.000 2.097 84 K HA 0.105 4.424 4.320 -0.002 0.000 0.205 84 K C 1.978 178.520 176.600 -0.098 0.000 1.050 84 K CA 1.087 57.383 56.287 0.015 0.000 0.938 84 K CB -0.715 31.923 32.500 0.229 0.000 0.718 84 K HN 0.487 nan 8.250 nan 0.000 0.442 85 I N 0.530 120.932 120.570 -0.280 0.000 2.439 85 I HA -0.173 3.995 4.170 -0.002 0.000 0.251 85 I C 2.512 178.525 176.117 -0.172 0.000 1.139 85 I CA 0.579 61.688 61.300 -0.318 0.000 1.438 85 I CB -0.087 37.624 38.000 -0.482 0.000 1.085 85 I HN 0.098 nan 8.210 nan 0.000 0.427 86 R N 0.921 121.343 120.500 -0.130 0.000 2.091 86 R HA -0.118 4.220 4.340 -0.002 0.000 0.238 86 R C 2.343 178.608 176.300 -0.058 0.000 1.136 86 R CA 1.275 57.323 56.100 -0.086 0.000 0.959 86 R CB -0.266 29.995 30.300 -0.064 0.000 0.856 86 R HN 0.399 nan 8.270 nan 0.000 0.437 87 R N 0.065 120.537 120.500 -0.046 0.000 2.092 87 R HA -0.086 4.252 4.340 -0.002 0.000 0.231 87 R C 2.236 178.522 176.300 -0.025 0.000 1.119 87 R CA 0.695 56.781 56.100 -0.023 0.000 0.970 87 R CB -0.407 29.890 30.300 -0.006 0.000 0.864 87 R HN 0.079 nan 8.270 nan 0.000 0.440 88 L N 1.761 122.961 121.223 -0.038 0.000 2.046 88 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 88 L C 2.656 179.501 176.870 -0.041 0.000 1.077 88 L CA 1.696 56.514 54.840 -0.037 0.000 0.747 88 L CB -0.878 41.146 42.059 -0.058 0.000 0.896 88 L HN 0.217 nan 8.230 nan 0.000 0.432 89 Q N -0.590 119.177 119.800 -0.054 0.000 2.030 89 Q HA -0.088 4.251 4.340 -0.002 0.000 0.204 89 Q C 1.315 177.301 176.000 -0.024 0.000 0.986 89 Q CA 1.417 57.196 55.803 -0.041 0.000 0.843 89 Q CB -0.209 28.497 28.738 -0.053 0.000 0.904 89 Q HN 0.563 nan 8.270 nan 0.000 0.420 90 G N 1.148 109.934 108.800 -0.023 0.000 2.564 90 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.273 90 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.273 90 G C -0.332 174.562 174.900 -0.010 0.000 1.242 90 G CA 0.313 45.404 45.100 -0.014 0.000 0.951 90 G HN 0.826 nan 8.290 nan 0.000 0.564 91 N N -1.726 116.969 118.700 -0.008 0.000 2.853 91 N HA 0.540 5.279 4.740 -0.002 0.000 0.258 91 N C 0.982 176.486 175.510 -0.010 0.000 1.444 91 N CA -0.281 52.764 53.050 -0.008 0.000 0.837 91 N CB 0.496 38.980 38.487 -0.006 0.000 1.489 91 N HN 1.420 nan 8.380 nan 0.000 0.529 92 I N -2.381 118.181 120.570 -0.013 0.000 3.334 92 I HA 0.135 4.304 4.170 -0.002 0.000 0.282 92 I C 0.213 176.323 176.117 -0.013 0.000 1.313 92 I CA 0.778 62.069 61.300 -0.015 0.000 1.396 92 I CB -0.333 37.654 38.000 -0.021 0.000 1.054 92 I HN 0.375 nan 8.210 nan 0.000 0.495 93 L N 0.671 121.888 121.223 -0.010 0.000 2.607 93 L HA 0.225 4.564 4.340 -0.002 0.000 0.228 93 L C 0.132 176.998 176.870 -0.006 0.000 1.123 93 L CA 0.216 55.051 54.840 -0.008 0.000 0.890 93 L CB 0.104 42.159 42.059 -0.007 0.000 1.103 93 L HN 0.164 nan 8.230 nan 0.000 0.468 94 T N 1.053 115.603 114.554 -0.006 0.000 3.060 94 T HA 0.321 4.670 4.350 -0.002 0.000 0.367 94 T C -2.468 172.229 174.700 -0.005 0.000 1.229 94 T CA -1.316 60.781 62.100 -0.005 0.000 1.104 94 T CB 1.252 70.118 68.868 -0.005 0.000 1.083 94 T HN -0.206 nan 8.240 nan 0.000 0.524 95 P HA 0.291 nan 4.420 nan 0.000 0.267 95 P C 1.206 178.503 177.300 -0.004 0.000 1.200 95 P CA 0.944 64.041 63.100 -0.005 0.000 0.772 95 P CB 0.482 32.179 31.700 -0.004 0.000 0.855 96 G N 0.573 109.370 108.800 -0.005 0.000 2.284 96 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.230 96 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.230 96 G C 0.397 175.294 174.900 -0.005 0.000 1.021 96 G CA 0.351 45.448 45.100 -0.004 0.000 0.619 96 G HN 0.846 nan 8.290 nan 0.000 0.510 97 T N -0.923 113.627 114.554 -0.006 0.000 2.912 97 T HA 0.734 5.083 4.350 -0.002 0.000 0.280 97 T C 1.735 176.429 174.700 -0.010 0.000 0.989 97 T CA -0.120 61.974 62.100 -0.009 0.000 0.995 97 T CB 1.615 70.477 68.868 -0.010 0.000 1.077 97 T HN 0.246 nan 8.240 nan 0.000 0.531 98 I N 0.479 121.042 120.570 -0.013 0.000 2.099 98 I HA -0.189 3.980 4.170 -0.002 0.000 0.239 98 I C 3.116 179.229 176.117 -0.007 0.000 1.066 98 I CA 1.514 62.807 61.300 -0.011 0.000 1.324 98 I CB -0.357 37.634 38.000 -0.015 0.000 1.037 98 I HN 0.664 nan 8.210 nan 0.000 0.401 99 R N 0.527 121.023 120.500 -0.006 0.000 2.092 99 R HA -0.075 4.264 4.340 -0.002 0.000 0.231 99 R C 2.434 178.729 176.300 -0.008 0.000 1.119 99 R CA 1.276 57.373 56.100 -0.004 0.000 0.970 99 R CB -0.686 29.612 30.300 -0.004 0.000 0.864 99 R HN 0.480 nan 8.270 nan 0.000 0.440 100 G N 1.182 109.977 108.800 -0.008 0.000 2.418 100 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.217 100 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.217 100 G C 0.844 175.739 174.900 -0.008 0.000 1.158 100 G CA 1.021 46.117 45.100 -0.008 0.000 0.771 100 G HN 0.223 nan 8.290 nan 0.000 0.545 101 D N -0.105 120.291 120.400 -0.007 0.000 2.213 101 D HA 0.073 4.712 4.640 -0.002 0.000 0.205 101 D C 2.410 178.706 176.300 -0.006 0.000 0.961 101 D CA 0.525 54.521 54.000 -0.006 0.000 0.853 101 D CB 0.198 40.995 40.800 -0.006 0.000 0.967 101 D HN 0.367 nan 8.370 nan 0.000 0.496 102 L N -0.667 120.553 121.223 -0.006 0.000 2.749 102 L HA 0.401 4.740 4.340 -0.002 0.000 0.242 102 L C 0.779 177.647 176.870 -0.004 0.000 1.103 102 L CA -0.142 54.695 54.840 -0.005 0.000 0.906 102 L CB 0.496 42.553 42.059 -0.004 0.000 1.228 102 L HN -0.172 nan 8.230 nan 0.000 0.517 103 A N 0.222 123.038 122.820 -0.007 0.000 2.330 103 A HA 0.662 4.981 4.320 -0.002 0.000 0.329 103 A C -0.382 177.190 177.584 -0.020 0.000 1.135 103 A CA -0.229 51.801 52.037 -0.011 0.000 0.817 103 A CB 1.172 20.168 19.000 -0.007 0.000 1.269 103 A HN 0.113 nan 8.150 nan 0.000 0.469 104 N N 0.010 118.692 118.700 -0.030 0.000 2.577 104 N HA 0.212 4.950 4.740 -0.002 0.000 0.285 104 N C -1.704 173.776 175.510 -0.050 0.000 1.658 104 N CA -0.046 52.984 53.050 -0.034 0.000 0.865 104 N CB 0.476 38.947 38.487 -0.027 0.000 1.419 104 N HN 0.742 nan 8.380 nan 0.000 0.495 105 D N -0.803 119.557 120.400 -0.066 0.000 2.661 105 D HA 0.283 4.922 4.640 -0.002 0.000 0.228 105 D C 0.558 176.794 176.300 -0.107 0.000 1.183 105 D CA -0.633 53.310 54.000 -0.095 0.000 0.844 105 D CB 1.570 42.290 40.800 -0.133 0.000 1.555 105 D HN 0.036 nan 8.370 nan 0.000 0.453 106 I N 2.125 122.624 120.570 -0.120 0.000 2.546 106 I HA 0.012 4.181 4.170 -0.002 0.000 0.255 106 I C 1.812 177.817 176.117 -0.185 0.000 1.163 106 I CA 0.921 62.141 61.300 -0.135 0.000 1.457 106 I CB 0.125 38.048 38.000 -0.129 0.000 1.092 106 I HN 0.392 nan 8.210 nan 0.000 0.434 107 R N 0.796 121.160 120.500 -0.227 0.000 2.084 107 R HA 0.103 4.442 4.340 -0.002 0.000 0.209 107 R C 0.330 176.399 176.300 -0.385 0.000 1.173 107 R CA 0.133 56.050 56.100 -0.305 0.000 1.053 107 R CB 0.090 30.177 30.300 -0.354 0.000 0.948 107 R HN 0.243 nan 8.270 nan 0.000 0.460 108 E N 2.305 122.205 120.200 -0.499 0.000 1.814 108 E HA 0.030 4.379 4.350 -0.002 0.000 0.264 108 E C -0.843 175.684 176.600 -0.122 0.000 1.179 108 E CA -0.133 55.980 56.400 -0.479 0.000 0.972 108 E CB 0.467 29.855 29.700 -0.519 0.000 1.077 108 E HN 0.434 nan 8.360 nan 0.000 0.417 109 N N 3.851 122.554 118.700 0.005 0.000 2.299 109 N HA 0.115 4.853 4.740 -0.002 0.000 0.246 109 N C 0.614 176.173 175.510 0.082 0.000 1.254 109 N CA -0.368 52.699 53.050 0.028 0.000 0.879 109 N CB 0.177 38.668 38.487 0.006 0.000 1.214 109 N HN 0.488 nan 8.380 nan 0.000 0.510 110 L N -1.739 119.568 121.223 0.140 0.000 2.888 110 L HA -0.248 4.091 4.340 -0.002 0.000 0.410 110 L C -0.100 176.836 176.870 0.110 0.000 0.695 110 L CA 1.566 56.477 54.840 0.117 0.000 3.192 110 L CB -0.995 41.098 42.059 0.057 0.000 0.613 110 L HN 0.437 nan 8.230 nan 0.000 0.765 111 I N -1.107 119.530 120.570 0.110 0.000 2.692 111 I HA 0.440 4.609 4.170 -0.002 0.000 0.293 111 I C -0.704 175.502 176.117 0.148 0.000 1.200 111 I CA -0.635 60.725 61.300 0.101 0.000 1.036 111 I CB 1.996 40.026 38.000 0.050 0.000 1.258 111 I HN 0.170 nan 8.210 nan 0.000 0.421 112 H N 6.340 125.452 119.070 0.069 0.000 2.492 112 H HA 0.866 5.421 4.556 -0.002 0.000 0.345 112 H C -1.297 174.079 175.328 0.079 0.000 1.136 112 H CA -0.231 55.881 56.048 0.107 0.000 1.202 112 H CB 1.838 31.677 29.762 0.129 0.000 1.524 112 H HN 0.723 nan 8.280 nan 0.000 0.506 113 A N 3.403 125.864 122.820 -0.598 0.000 2.422 113 A HA 0.473 4.791 4.320 -0.002 0.000 0.302 113 A C -0.561 176.746 177.584 -0.461 0.000 1.041 113 A CA -0.788 51.037 52.037 -0.352 0.000 0.708 113 A CB 1.274 20.169 19.000 -0.176 0.000 1.257 113 A HN 0.766 nan 8.150 nan 0.000 0.414 114 S N 0.988 116.618 115.700 -0.117 0.000 2.558 114 S HA 0.168 4.637 4.470 -0.002 0.000 0.287 114 S C 0.615 175.197 174.600 -0.031 0.000 1.321 114 S CA 0.799 59.010 58.200 0.019 0.000 1.048 114 S CB 0.444 63.704 63.200 0.100 0.000 0.844 114 S HN 0.828 nan 8.310 nan 0.000 0.512 115 D N -1.024 119.382 120.400 0.010 0.000 2.469 115 D HA 0.134 4.773 4.640 -0.002 0.000 0.213 115 D C 0.252 176.562 176.300 0.018 0.000 1.135 115 D CA -0.126 53.877 54.000 0.005 0.000 0.834 115 D CB 0.036 40.848 40.800 0.020 0.000 1.009 115 D HN 0.414 nan 8.370 nan 0.000 0.507 116 S N -1.545 114.172 115.700 0.028 0.000 2.643 116 S HA 0.331 4.800 4.470 -0.002 0.000 0.270 116 S C 0.478 175.097 174.600 0.032 0.000 1.166 116 S CA -0.804 57.411 58.200 0.026 0.000 0.815 116 S CB 1.687 64.903 63.200 0.027 0.000 1.139 116 S HN -0.139 nan 8.310 nan 0.000 0.472 117 E N 0.489 120.706 120.200 0.029 0.000 2.077 117 E HA -0.152 4.196 4.350 -0.002 0.000 0.193 117 E C 0.750 177.372 176.600 0.036 0.000 0.989 117 E CA 1.560 57.979 56.400 0.032 0.000 0.800 117 E CB -0.173 29.544 29.700 0.028 0.000 0.746 117 E HN 0.583 nan 8.360 nan 0.000 0.452 118 D N 0.308 120.727 120.400 0.031 0.000 2.087 118 D HA -0.161 4.478 4.640 -0.002 0.000 0.192 118 D C 2.244 178.566 176.300 0.037 0.000 0.993 118 D CA 1.872 55.890 54.000 0.030 0.000 0.828 118 D CB -0.577 40.236 40.800 0.022 0.000 0.968 118 D HN 0.139 nan 8.370 nan 0.000 0.448 119 S N 0.796 116.521 115.700 0.041 0.000 2.383 119 S HA -0.119 4.350 4.470 -0.002 0.000 0.229 119 S C 2.152 176.798 174.600 0.077 0.000 1.030 119 S CA 1.445 59.676 58.200 0.052 0.000 1.002 119 S CB -0.405 62.833 63.200 0.062 0.000 0.829 119 S HN 0.274 nan 8.310 nan 0.000 0.467 120 A N 1.763 124.630 122.820 0.078 0.000 1.858 120 A HA 0.051 4.370 4.320 -0.002 0.000 0.216 120 A C 2.473 180.119 177.584 0.104 0.000 1.190 120 A CA 1.724 53.820 52.037 0.098 0.000 0.617 120 A CB -1.295 17.748 19.000 0.073 0.000 0.827 120 A HN 0.453 nan 8.150 nan 0.000 0.443 121 V N 0.619 120.580 119.914 0.077 0.000 2.287 121 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 121 V C 2.428 178.572 176.094 0.084 0.000 1.053 121 V CA 2.615 64.960 62.300 0.075 0.000 1.027 121 V CB -0.860 30.995 31.823 0.053 0.000 0.646 121 V HN 0.674 nan 8.190 nan 0.000 0.447 122 D N -0.158 120.281 120.400 0.066 0.000 2.084 122 D HA -0.182 4.457 4.640 -0.002 0.000 0.194 122 D C 2.217 178.566 176.300 0.081 0.000 0.990 122 D CA 1.691 55.722 54.000 0.051 0.000 0.826 122 D CB -0.111 40.701 40.800 0.021 0.000 0.971 122 D HN 0.573 nan 8.370 nan 0.000 0.453 123 E N -0.357 119.916 120.200 0.122 0.000 2.077 123 E HA -0.128 4.220 4.350 -0.002 0.000 0.193 123 E C 2.406 179.238 176.600 0.387 0.000 0.989 123 E CA 0.627 57.171 56.400 0.239 0.000 0.800 123 E CB -0.057 29.807 29.700 0.273 0.000 0.746 123 E HN 0.400 nan 8.360 nan 0.000 0.452 124 I N 1.335 122.098 120.570 0.321 0.000 2.286 124 I HA -0.281 3.888 4.170 -0.002 0.000 0.248 124 I C 2.626 178.957 176.117 0.356 0.000 1.115 124 I CA 1.318 62.853 61.300 0.392 0.000 1.392 124 I CB -0.341 37.802 38.000 0.238 0.000 1.065 124 I HN 0.134 nan 8.210 nan 0.000 0.418 125 S N 0.843 116.664 115.700 0.203 0.000 2.402 125 S HA -0.080 4.389 4.470 -0.002 0.000 0.229 125 S C 1.961 176.602 174.600 0.067 0.000 1.021 125 S CA 0.730 59.010 58.200 0.133 0.000 0.974 125 S CB -0.681 62.562 63.200 0.073 0.000 0.800 125 S HN 0.416 nan 8.310 nan 0.000 0.484 126 I N -0.553 120.020 120.570 0.006 0.000 2.252 126 I HA -0.065 4.104 4.170 -0.002 0.000 0.245 126 I C 2.129 178.010 176.117 -0.392 0.000 1.102 126 I CA 1.320 62.474 61.300 -0.243 0.000 1.385 126 I CB -0.234 37.529 38.000 -0.395 0.000 1.064 126 I HN 0.351 nan 8.210 nan 0.000 0.414 127 W N -0.650 120.633 121.300 -0.029 0.000 2.812 127 W HA 0.122 4.783 4.660 0.003 0.000 0.263 127 W C 0.372 176.580 176.519 -0.520 0.000 1.284 127 W CA -0.128 57.059 57.345 -0.263 0.000 1.430 127 W CB 0.206 29.488 29.460 -0.297 0.000 1.088 127 W HN -0.134 nan 8.180 nan 0.000 0.623 128 F N -0.011 120.105 119.950 0.278 0.000 2.584 128 F HA 0.316 4.841 4.527 -0.003 0.000 0.328 128 F C -1.890 173.977 175.800 0.112 0.000 1.407 128 F CA -2.169 55.947 58.000 0.193 0.000 1.145 128 F CB 0.543 39.647 39.000 0.173 0.000 1.440 128 F HN -0.280 nan 8.300 nan 0.000 0.580 129 P HA -0.142 nan 4.420 nan 0.000 0.218 129 P C 0.277 177.643 177.300 0.109 0.000 1.148 129 P CA 1.183 64.343 63.100 0.100 0.000 0.822 129 P CB 0.203 31.931 31.700 0.045 0.000 0.784 130 E N 0.000 120.279 120.200 0.131 0.000 2.725 130 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 130 E CA 0.000 56.465 56.400 0.109 0.000 0.976 130 E CB 0.000 29.778 29.700 0.130 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440