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 1v4p_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYSIEVRTHS ALHVVKGAVV KVLGSEAKWT YSTYVKGNKG VLIVKFDRKP DATA SEQUENCE SDEEIREIER LANEKVKENA PIKIYELPRE EAEKMFGEDM YDLFPVPEDV DATA SEQUENCE RILKVVVIED WNVNACNKEH TKTTGEIGPI KIRKVRFRKS KGLLEIHFEL DATA SEQUENCE LELEN 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 0.000 176.005 176.300 -0.491 0.000 1.140 1 M CA 0.000 55.124 55.300 -0.294 0.000 0.988 1 M CB 0.000 32.539 32.600 -0.102 0.000 1.302 2 Y N 0.281 120.589 120.300 0.013 0.000 2.446 2 Y HA 0.766 5.319 4.550 0.006 0.000 0.338 2 Y C 0.617 176.524 175.900 0.013 0.000 1.055 2 Y CA -0.309 57.800 58.100 0.014 0.000 1.101 2 Y CB 1.967 40.441 38.460 0.024 0.000 1.221 2 Y HN 0.908 nan 8.280 nan 0.000 0.460 3 S N 1.181 116.972 115.700 0.153 0.000 2.589 3 S HA 0.010 4.483 4.470 0.005 0.000 0.265 3 S C 1.034 175.689 174.600 0.093 0.000 1.342 3 S CA -0.525 57.727 58.200 0.087 0.000 1.005 3 S CB 0.584 63.819 63.200 0.058 0.000 0.909 3 S HN 0.725 nan 8.310 nan 0.000 0.555 4 I N 1.168 121.773 120.570 0.059 0.000 2.264 4 I HA -0.134 4.038 4.170 0.005 0.000 0.248 4 I C 2.268 178.416 176.117 0.050 0.000 1.111 4 I CA 1.636 62.968 61.300 0.053 0.000 1.382 4 I CB -0.755 37.264 38.000 0.031 0.000 1.060 4 I HN 0.853 nan 8.210 nan 0.000 0.418 5 E N -0.494 119.728 120.200 0.036 0.000 2.152 5 E HA -0.129 4.224 4.350 0.005 0.000 0.192 5 E C 2.285 178.923 176.600 0.062 0.000 0.983 5 E CA 1.256 57.671 56.400 0.025 0.000 0.818 5 E CB -0.072 29.625 29.700 -0.005 0.000 0.758 5 E HN 0.399 nan 8.360 nan 0.000 0.467 6 V N 1.193 121.151 119.914 0.073 0.000 2.453 6 V HA -0.204 3.919 4.120 0.005 0.000 0.247 6 V C 2.195 178.343 176.094 0.090 0.000 1.048 6 V CA 1.516 63.861 62.300 0.076 0.000 1.049 6 V CB -0.361 31.524 31.823 0.104 0.000 0.672 6 V HN 0.161 nan 8.190 nan 0.000 0.457 7 R N -0.273 120.285 120.500 0.096 0.000 2.075 7 R HA -0.114 4.229 4.340 0.005 0.000 0.232 7 R C 2.402 178.769 176.300 0.111 0.000 1.126 7 R CA 1.888 58.040 56.100 0.086 0.000 0.963 7 R CB -0.698 29.657 30.300 0.093 0.000 0.858 7 R HN 0.462 nan 8.270 nan 0.000 0.435 8 T N -0.260 114.367 114.554 0.122 0.000 2.746 8 T HA -0.190 4.163 4.350 0.005 0.000 0.267 8 T C 1.587 176.398 174.700 0.186 0.000 1.039 8 T CA 1.767 63.967 62.100 0.167 0.000 1.142 8 T CB -0.362 68.551 68.868 0.075 0.000 0.866 8 T HN 0.424 nan 8.240 nan 0.000 0.444 9 H N 1.265 120.383 119.070 0.081 0.000 2.353 9 H HA 0.001 4.560 4.556 0.005 0.000 0.300 9 H C 2.311 177.748 175.328 0.182 0.000 1.090 9 H CA 1.784 57.883 56.048 0.085 0.000 1.327 9 H CB -0.349 29.409 29.762 -0.006 0.000 1.383 9 H HN 0.171 nan 8.280 nan 0.000 0.508 10 S N 0.054 115.818 115.700 0.107 0.000 2.382 10 S HA -0.154 4.319 4.470 0.005 0.000 0.228 10 S C 2.353 177.017 174.600 0.106 0.000 1.027 10 S CA 0.820 59.126 58.200 0.177 0.000 0.991 10 S CB -0.537 62.733 63.200 0.117 0.000 0.823 10 S HN 0.681 nan 8.310 nan 0.000 0.469 11 A N 1.341 124.200 122.820 0.064 0.000 2.019 11 A HA 0.011 4.333 4.320 0.005 0.000 0.219 11 A C 2.033 179.541 177.584 -0.126 0.000 1.164 11 A CA 0.935 52.957 52.037 -0.025 0.000 0.644 11 A CB -0.663 18.349 19.000 0.020 0.000 0.805 11 A HN 0.465 nan 8.150 nan 0.000 0.449 12 L N -1.218 119.985 121.223 -0.035 0.000 2.042 12 L HA -0.229 4.113 4.340 0.005 0.000 0.210 12 L C 2.610 179.366 176.870 -0.190 0.000 1.076 12 L CA 1.421 56.201 54.840 -0.099 0.000 0.749 12 L CB -0.715 41.216 42.059 -0.215 0.000 0.893 12 L HN 0.503 nan 8.230 nan 0.000 0.432 13 H N -1.216 117.810 119.070 -0.074 0.000 2.389 13 H HA -0.078 4.480 4.556 0.003 0.000 0.299 13 H C 2.401 177.763 175.328 0.058 0.000 1.081 13 H CA 1.521 57.560 56.048 -0.014 0.000 1.345 13 H CB 0.078 29.840 29.762 -0.001 0.000 1.393 13 H HN 0.182 nan 8.280 nan 0.000 0.520 14 V N 0.612 120.625 119.914 0.165 0.000 2.307 14 V HA -0.174 3.948 4.120 0.005 0.000 0.245 14 V C 2.747 178.972 176.094 0.218 0.000 1.045 14 V CA 1.058 63.506 62.300 0.246 0.000 1.024 14 V CB -0.465 31.391 31.823 0.055 0.000 0.651 14 V HN 0.157 nan 8.190 nan 0.000 0.449 15 V N 0.220 120.092 119.914 -0.070 0.000 2.343 15 V HA -0.250 3.873 4.120 0.005 0.000 0.247 15 V C 2.484 178.504 176.094 -0.123 0.000 1.051 15 V CA 2.205 64.405 62.300 -0.167 0.000 1.036 15 V CB -0.686 30.863 31.823 -0.455 0.000 0.654 15 V HN 0.532 nan 8.190 nan 0.000 0.451 16 K N 1.386 121.715 120.400 -0.117 0.000 2.057 16 K HA -0.108 4.214 4.320 0.005 0.000 0.207 16 K C 2.041 178.482 176.600 -0.264 0.000 1.049 16 K CA 1.901 58.098 56.287 -0.151 0.000 0.931 16 K CB -1.130 31.298 32.500 -0.119 0.000 0.714 16 K HN 0.381 nan 8.250 nan 0.000 0.440 17 G N -0.179 108.419 108.800 -0.337 0.000 2.422 17 G HA2 -0.223 3.740 3.960 0.005 0.000 0.218 17 G HA3 -0.223 3.740 3.960 0.005 0.000 0.218 17 G C 1.631 175.868 174.900 -1.105 0.000 1.146 17 G CA 0.987 45.528 45.100 -0.932 0.000 0.769 17 G HN 0.457 nan 8.290 nan 0.000 0.547 18 A N 0.083 122.563 122.820 -0.568 0.000 1.930 18 A HA 0.128 4.450 4.320 0.005 0.000 0.217 18 A C 2.592 179.996 177.584 -0.299 0.000 1.175 18 A CA 1.640 53.488 52.037 -0.315 0.000 0.627 18 A CB -0.560 18.483 19.000 0.073 0.000 0.815 18 A HN 0.235 nan 8.150 nan 0.000 0.443 19 V N -0.304 119.448 119.914 -0.270 0.000 2.287 19 V HA -0.244 3.879 4.120 0.005 0.000 0.248 19 V C 2.576 178.487 176.094 -0.306 0.000 1.053 19 V CA 2.136 64.279 62.300 -0.262 0.000 1.027 19 V CB -0.696 30.986 31.823 -0.234 0.000 0.646 19 V HN 0.382 nan 8.190 nan 0.000 0.447 20 V N -0.540 119.169 119.914 -0.342 0.000 2.427 20 V HA -0.180 3.943 4.120 0.005 0.000 0.248 20 V C 2.572 178.486 176.094 -0.300 0.000 1.051 20 V CA 1.509 63.618 62.300 -0.318 0.000 1.048 20 V CB -0.680 30.942 31.823 -0.335 0.000 0.666 20 V HN 0.452 nan 8.190 nan 0.000 0.456 21 K N 0.077 120.249 120.400 -0.381 0.000 2.057 21 K HA -0.081 4.242 4.320 0.005 0.000 0.207 21 K C 2.081 178.573 176.600 -0.180 0.000 1.049 21 K CA 1.187 57.296 56.287 -0.297 0.000 0.931 21 K CB -0.672 31.604 32.500 -0.373 0.000 0.714 21 K HN 0.420 nan 8.250 nan 0.000 0.440 22 V N 1.263 121.070 119.914 -0.177 0.000 2.346 22 V HA -0.108 4.014 4.120 0.005 0.000 0.244 22 V C 2.241 178.267 176.094 -0.113 0.000 1.037 22 V CA 1.243 63.471 62.300 -0.120 0.000 1.029 22 V CB -0.278 31.479 31.823 -0.110 0.000 0.663 22 V HN 0.149 nan 8.190 nan 0.000 0.454 23 L N -0.407 120.714 121.223 -0.170 0.000 2.529 23 L HA 0.457 4.799 4.340 0.005 0.000 0.223 23 L C 1.213 178.059 176.870 -0.041 0.000 1.113 23 L CA 0.682 55.437 54.840 -0.142 0.000 0.861 23 L CB -0.578 41.204 42.059 -0.463 0.000 1.012 23 L HN 0.543 nan 8.230 nan 0.000 0.461 24 G N 0.497 109.239 108.800 -0.097 0.000 2.698 24 G HA2 -0.303 3.660 3.960 0.005 0.000 0.225 24 G HA3 -0.303 3.660 3.960 0.005 0.000 0.225 24 G C 0.689 175.542 174.900 -0.078 0.000 1.345 24 G CA -0.034 45.025 45.100 -0.068 0.000 0.871 24 G HN 0.237 nan 8.290 nan 0.000 0.540 25 S N -0.843 114.812 115.700 -0.075 0.000 2.440 25 S HA -0.097 4.375 4.470 0.005 0.000 0.238 25 S C 1.609 176.163 174.600 -0.075 0.000 1.010 25 S CA 2.033 60.164 58.200 -0.114 0.000 0.972 25 S CB -0.103 63.042 63.200 -0.091 0.000 0.774 25 S HN 0.651 nan 8.310 nan 0.000 0.501 26 E N 1.540 121.771 120.200 0.051 0.000 2.409 26 E HA 0.115 4.468 4.350 0.005 0.000 0.198 26 E C 1.497 178.264 176.600 0.277 0.000 1.024 26 E CA 0.885 57.378 56.400 0.154 0.000 0.861 26 E CB -0.267 29.537 29.700 0.173 0.000 0.788 26 E HN 0.766 nan 8.360 nan 0.000 0.521 27 A N 1.065 123.965 122.820 0.134 0.000 2.535 27 A HA 0.043 4.366 4.320 0.005 0.000 0.273 27 A C 1.711 179.221 177.584 -0.123 0.000 1.267 27 A CA -0.182 51.866 52.037 0.018 0.000 0.940 27 A CB -0.108 18.690 19.000 -0.337 0.000 1.101 27 A HN 0.141 nan 8.150 nan 0.000 0.521 28 K N -0.980 119.261 120.400 -0.265 0.000 2.362 28 K HA -0.087 4.235 4.320 0.005 0.000 0.200 28 K C -0.349 175.969 176.600 -0.470 0.000 1.046 28 K CA 0.301 56.294 56.287 -0.491 0.000 0.952 28 K CB -0.152 31.872 32.500 -0.794 0.000 0.753 28 K HN 0.553 nan 8.250 nan 0.000 0.466 29 W N 2.447 123.787 121.300 0.068 0.000 2.314 29 W HA 0.261 4.928 4.660 0.013 0.000 0.310 29 W C -0.538 176.053 176.519 0.120 0.000 1.075 29 W CA -1.153 56.245 57.345 0.089 0.000 1.253 29 W CB 1.354 30.867 29.460 0.089 0.000 1.238 29 W HN -0.234 nan 8.180 nan 0.000 0.440 30 T N 3.214 117.982 114.554 0.357 0.000 2.851 30 T HA -0.078 4.275 4.350 0.005 0.000 0.298 30 T C 0.300 175.202 174.700 0.336 0.000 0.977 30 T CA 0.111 62.374 62.100 0.272 0.000 1.126 30 T CB 0.777 69.754 68.868 0.182 0.000 0.916 30 T HN 0.431 nan 8.240 nan 0.000 0.529 31 Y N 2.896 123.313 120.300 0.195 0.000 2.266 31 Y HA 0.339 4.891 4.550 0.004 0.000 0.294 31 Y C 1.231 177.224 175.900 0.155 0.000 1.127 31 Y CA 0.573 58.796 58.100 0.206 0.000 1.140 31 Y CB 0.507 39.071 38.460 0.173 0.000 1.071 31 Y HN 0.616 nan 8.280 nan 0.000 0.525 32 S N -1.088 114.753 115.700 0.234 0.000 2.565 32 S HA 0.586 5.059 4.470 0.005 0.000 0.269 32 S C -1.160 173.519 174.600 0.131 0.000 1.153 32 S CA -0.137 58.130 58.200 0.112 0.000 0.835 32 S CB 1.037 64.302 63.200 0.109 0.000 1.122 32 S HN 0.409 nan 8.310 nan 0.000 0.462 33 T N 0.626 115.248 114.554 0.113 0.000 2.903 33 T HA 0.752 5.105 4.350 0.005 0.000 0.299 33 T C -1.707 173.107 174.700 0.190 0.000 1.093 33 T CA -0.583 61.591 62.100 0.124 0.000 1.002 33 T CB 1.597 70.526 68.868 0.103 0.000 1.127 33 T HN 0.864 nan 8.240 nan 0.000 0.488 34 Y N 0.862 121.154 120.300 -0.013 0.000 2.442 34 Y HA 0.634 5.187 4.550 0.004 0.000 0.330 34 Y C -2.134 173.735 175.900 -0.051 0.000 1.100 34 Y CA -1.235 56.851 58.100 -0.024 0.000 1.034 34 Y CB 1.695 40.131 38.460 -0.040 0.000 1.285 34 Y HN 0.801 nan 8.280 nan 0.000 0.440 35 V N 6.314 125.890 119.914 -0.564 0.000 2.638 35 V HA 0.572 4.695 4.120 0.005 0.000 0.306 35 V C -1.113 174.578 176.094 -0.671 0.000 1.052 35 V CA -1.027 60.961 62.300 -0.520 0.000 0.885 35 V CB 2.049 33.775 31.823 -0.161 0.000 0.999 35 V HN 0.665 nan 8.190 nan 0.000 0.424 36 K N 3.120 123.200 120.400 -0.534 0.000 2.652 36 K HA 0.592 4.915 4.320 0.005 0.000 0.249 36 K C 0.461 176.953 176.600 -0.180 0.000 0.986 36 K CA 0.430 56.516 56.287 -0.335 0.000 0.867 36 K CB 1.417 33.722 32.500 -0.324 0.000 1.201 36 K HN 1.111 nan 8.250 nan 0.000 0.450 37 G N 3.664 112.400 108.800 -0.106 0.000 2.591 37 G HA2 -0.405 3.558 3.960 0.005 0.000 0.298 37 G HA3 -0.405 3.558 3.960 0.005 0.000 0.298 37 G C 0.202 175.069 174.900 -0.055 0.000 1.195 37 G CA 0.544 45.608 45.100 -0.058 0.000 0.989 37 G HN 0.836 nan 8.290 nan 0.000 0.551 38 N N 1.119 119.796 118.700 -0.039 0.000 2.268 38 N HA 0.129 4.872 4.740 0.005 0.000 0.204 38 N C -0.042 175.434 175.510 -0.056 0.000 1.124 38 N CA 0.483 53.523 53.050 -0.017 0.000 0.838 38 N CB 0.368 38.862 38.487 0.012 0.000 0.994 38 N HN 0.476 nan 8.380 nan 0.000 0.489 39 K N 0.612 120.933 120.400 -0.132 0.000 2.244 39 K HA 0.597 4.920 4.320 0.005 0.000 0.260 39 K C -0.014 176.337 176.600 -0.416 0.000 0.951 39 K CA -0.560 55.593 56.287 -0.224 0.000 0.826 39 K CB 2.150 34.567 32.500 -0.137 0.000 1.108 39 K HN 0.219 nan 8.250 nan 0.000 0.433 40 G N 0.276 108.595 108.800 -0.801 0.000 2.574 40 G HA2 0.631 4.594 3.960 0.005 0.000 0.299 40 G HA3 0.631 4.594 3.960 0.005 0.000 0.299 40 G C -1.351 172.964 174.900 -0.975 0.000 1.298 40 G CA -0.540 43.959 45.100 -1.003 0.000 0.952 40 G HN 0.227 nan 8.290 nan 0.000 0.477 41 V N 1.165 120.801 119.914 -0.463 0.000 2.577 41 V HA 0.530 4.652 4.120 0.005 0.000 0.303 41 V C -0.953 175.115 176.094 -0.043 0.000 1.042 41 V CA -0.722 61.395 62.300 -0.304 0.000 0.872 41 V CB 1.549 33.186 31.823 -0.311 0.000 0.998 41 V HN 0.741 nan 8.190 nan 0.000 0.423 42 L N 6.696 127.956 121.223 0.062 0.000 2.325 42 L HA 0.717 5.060 4.340 0.005 0.000 0.281 42 L C -0.823 176.095 176.870 0.080 0.000 1.004 42 L CA 0.109 55.016 54.840 0.112 0.000 0.823 42 L CB 1.228 43.380 42.059 0.157 0.000 1.236 42 L HN 0.577 nan 8.230 nan 0.000 0.415 43 I N 6.430 127.068 120.570 0.113 0.000 2.389 43 I HA 0.531 4.704 4.170 0.005 0.000 0.288 43 I C -0.444 175.791 176.117 0.197 0.000 0.999 43 I CA -0.940 60.447 61.300 0.145 0.000 1.129 43 I CB 1.837 39.950 38.000 0.188 0.000 1.288 43 I HN 0.508 nan 8.210 nan 0.000 0.444 44 V N 2.791 122.805 119.914 0.167 0.000 2.960 44 V HA 0.570 4.693 4.120 0.005 0.000 0.315 44 V C -0.218 176.016 176.094 0.233 0.000 1.087 44 V CA -1.084 61.334 62.300 0.197 0.000 0.982 44 V CB 1.900 33.781 31.823 0.098 0.000 1.039 44 V HN 0.532 nan 8.190 nan 0.000 0.437 45 K N 1.996 122.569 120.400 0.288 0.000 2.350 45 K HA 0.520 4.843 4.320 0.005 0.000 0.279 45 K C -1.244 175.586 176.600 0.384 0.000 1.027 45 K CA 0.186 56.643 56.287 0.283 0.000 0.969 45 K CB 0.901 33.587 32.500 0.311 0.000 0.954 45 K HN 0.712 nan 8.250 nan 0.000 0.474 46 F N 1.232 121.285 119.950 0.172 0.000 2.741 46 F HA 0.099 4.628 4.527 0.003 0.000 0.313 46 F C -0.648 175.294 175.800 0.237 0.000 1.153 46 F CA -1.323 56.770 58.000 0.155 0.000 0.931 46 F CB 1.428 40.498 39.000 0.117 0.000 1.335 46 F HN 0.558 nan 8.300 nan 0.000 0.460 47 D N 1.002 120.987 120.400 -0.692 0.000 2.479 47 D HA 0.203 4.846 4.640 0.005 0.000 0.218 47 D C -0.242 175.719 176.300 -0.565 0.000 1.177 47 D CA 0.025 53.795 54.000 -0.384 0.000 0.830 47 D CB 0.247 40.852 40.800 -0.326 0.000 1.014 47 D HN 0.681 nan 8.370 nan 0.000 0.503 48 R N -2.102 117.695 120.500 -1.172 0.000 2.728 48 R HA 0.446 4.789 4.340 0.005 0.000 0.274 48 R C -1.589 173.903 176.300 -1.346 0.000 1.032 48 R CA -1.091 54.299 56.100 -1.183 0.000 0.866 48 R CB 0.548 30.496 30.300 -0.586 0.000 1.263 48 R HN -0.179 nan 8.270 nan 0.000 0.475 49 K N 2.079 121.939 120.400 -0.901 0.000 2.285 49 K HA 0.351 4.674 4.320 0.005 0.000 0.286 49 K C -2.325 174.208 176.600 -0.112 0.000 1.072 49 K CA -1.882 54.183 56.287 -0.370 0.000 0.913 49 K CB 0.801 33.265 32.500 -0.061 0.000 1.067 49 K HN 0.375 nan 8.250 nan 0.000 0.479 50 P HA 0.021 nan 4.420 nan 0.000 0.269 50 P C -0.797 176.509 177.300 0.010 0.000 1.215 50 P CA -0.233 62.884 63.100 0.027 0.000 0.780 50 P CB 0.683 32.381 31.700 -0.003 0.000 0.898 51 S N 0.498 116.203 115.700 0.007 0.000 2.624 51 S HA 0.101 4.574 4.470 0.005 0.000 0.263 51 S C 0.834 175.440 174.600 0.010 0.000 1.287 51 S CA -0.351 57.853 58.200 0.007 0.000 0.990 51 S CB 0.436 63.638 63.200 0.004 0.000 0.950 51 S HN 0.385 nan 8.310 nan 0.000 0.561 52 D N 0.505 120.913 120.400 0.013 0.000 2.178 52 D HA -0.113 4.530 4.640 0.005 0.000 0.201 52 D C 1.716 178.022 176.300 0.011 0.000 0.980 52 D CA 1.439 55.449 54.000 0.016 0.000 0.842 52 D CB -0.158 40.652 40.800 0.017 0.000 0.948 52 D HN 0.768 nan 8.370 nan 0.000 0.472 53 E N 1.571 121.775 120.200 0.007 0.000 2.072 53 E HA -0.165 4.188 4.350 0.005 0.000 0.191 53 E C 1.789 178.389 176.600 0.000 0.000 0.985 53 E CA 1.162 57.564 56.400 0.005 0.000 0.801 53 E CB -0.064 29.638 29.700 0.003 0.000 0.750 53 E HN 0.293 nan 8.360 nan 0.000 0.452 54 E N -0.197 120.000 120.200 -0.004 0.000 2.077 54 E HA -0.163 4.189 4.350 0.005 0.000 0.193 54 E C 1.982 178.569 176.600 -0.021 0.000 0.989 54 E CA 1.065 57.455 56.400 -0.016 0.000 0.800 54 E CB -0.114 29.574 29.700 -0.021 0.000 0.746 54 E HN 0.306 nan 8.360 nan 0.000 0.452 55 I N 0.968 121.532 120.570 -0.009 0.000 2.226 55 I HA -0.228 3.945 4.170 0.005 0.000 0.245 55 I C 2.272 178.392 176.117 0.005 0.000 1.100 55 I CA 1.353 62.652 61.300 -0.002 0.000 1.374 55 I CB -0.907 37.104 38.000 0.018 0.000 1.057 55 I HN 0.097 nan 8.210 nan 0.000 0.413 56 R N 0.378 120.883 120.500 0.009 0.000 2.096 56 R HA -0.147 4.196 4.340 0.005 0.000 0.235 56 R C 2.088 178.394 176.300 0.009 0.000 1.127 56 R CA 0.907 57.014 56.100 0.012 0.000 0.968 56 R CB -0.088 30.220 30.300 0.012 0.000 0.861 56 R HN 0.386 nan 8.270 nan 0.000 0.440 57 E N 0.695 120.897 120.200 0.003 0.000 2.106 57 E HA -0.140 4.213 4.350 0.005 0.000 0.192 57 E C 2.043 178.648 176.600 0.007 0.000 0.984 57 E CA 0.927 57.330 56.400 0.005 0.000 0.806 57 E CB -0.070 29.628 29.700 -0.003 0.000 0.750 57 E HN 0.385 nan 8.360 nan 0.000 0.458 58 I N 1.015 121.579 120.570 -0.010 0.000 2.226 58 I HA -0.253 3.920 4.170 0.005 0.000 0.245 58 I C 2.645 178.766 176.117 0.007 0.000 1.100 58 I CA 1.159 62.449 61.300 -0.018 0.000 1.374 58 I CB -0.206 37.764 38.000 -0.051 0.000 1.057 58 I HN 0.124 nan 8.210 nan 0.000 0.413 59 E N 1.301 121.505 120.200 0.006 0.000 2.077 59 E HA -0.283 4.070 4.350 0.005 0.000 0.193 59 E C 2.388 178.997 176.600 0.015 0.000 0.989 59 E CA 1.114 57.519 56.400 0.008 0.000 0.800 59 E CB -0.014 29.696 29.700 0.017 0.000 0.746 59 E HN 0.296 nan 8.360 nan 0.000 0.452 60 R N 0.374 120.887 120.500 0.021 0.000 2.073 60 R HA -0.143 4.200 4.340 0.005 0.000 0.234 60 R C 2.501 178.823 176.300 0.036 0.000 1.134 60 R CA 1.504 57.617 56.100 0.022 0.000 0.952 60 R CB -0.291 30.022 30.300 0.021 0.000 0.850 60 R HN 0.249 nan 8.270 nan 0.000 0.433 61 L N 0.295 121.567 121.223 0.081 0.000 2.093 61 L HA -0.104 4.239 4.340 0.005 0.000 0.208 61 L C 2.764 179.736 176.870 0.170 0.000 1.085 61 L CA 1.188 56.130 54.840 0.170 0.000 0.755 61 L CB -0.562 41.677 42.059 0.300 0.000 0.904 61 L HN 0.357 nan 8.230 nan 0.000 0.435 62 A N 0.201 123.109 122.820 0.147 0.000 1.877 62 A HA -0.214 4.108 4.320 0.005 0.000 0.216 62 A C 2.085 179.651 177.584 -0.029 0.000 1.186 62 A CA 1.849 53.941 52.037 0.091 0.000 0.620 62 A CB -0.565 18.439 19.000 0.006 0.000 0.822 62 A HN 0.432 nan 8.150 nan 0.000 0.443 63 N N -0.302 118.382 118.700 -0.027 0.000 2.244 63 N HA -0.116 4.627 4.740 0.005 0.000 0.183 63 N C 1.626 177.091 175.510 -0.075 0.000 1.016 63 N CA 1.294 54.316 53.050 -0.047 0.000 0.866 63 N CB -0.259 38.213 38.487 -0.024 0.000 0.980 63 N HN 0.654 nan 8.380 nan 0.000 0.430 64 E N 0.569 120.721 120.200 -0.080 0.000 2.150 64 E HA -0.157 4.196 4.350 0.005 0.000 0.193 64 E C 1.718 178.193 176.600 -0.210 0.000 0.985 64 E CA 0.815 57.147 56.400 -0.113 0.000 0.814 64 E CB 0.099 29.748 29.700 -0.085 0.000 0.752 64 E HN 0.078 nan 8.360 nan 0.000 0.466 65 K N 0.826 121.030 120.400 -0.325 0.000 2.148 65 K HA -0.082 4.241 4.320 0.005 0.000 0.204 65 K C 1.796 178.211 176.600 -0.308 0.000 1.050 65 K CA 0.737 56.719 56.287 -0.508 0.000 0.942 65 K CB -0.241 31.705 32.500 -0.924 0.000 0.724 65 K HN -0.064 nan 8.250 nan 0.000 0.446 66 V N 1.285 121.079 119.914 -0.200 0.000 2.307 66 V HA -0.203 3.920 4.120 0.005 0.000 0.245 66 V C 2.132 178.162 176.094 -0.107 0.000 1.045 66 V CA 1.657 63.879 62.300 -0.129 0.000 1.024 66 V CB -0.397 31.376 31.823 -0.083 0.000 0.651 66 V HN 0.257 nan 8.190 nan 0.000 0.449 67 K N 0.110 120.450 120.400 -0.100 0.000 2.147 67 K HA -0.200 4.123 4.320 0.005 0.000 0.205 67 K C 2.043 178.591 176.600 -0.087 0.000 1.049 67 K CA 1.381 57.622 56.287 -0.077 0.000 0.936 67 K CB -0.407 32.054 32.500 -0.065 0.000 0.722 67 K HN 0.654 nan 8.250 nan 0.000 0.446 68 E N 1.252 121.378 120.200 -0.123 0.000 2.265 68 E HA -0.220 4.133 4.350 0.005 0.000 0.196 68 E C -0.029 176.509 176.600 -0.104 0.000 0.996 68 E CA 0.387 56.712 56.400 -0.124 0.000 0.832 68 E CB -0.054 29.538 29.700 -0.180 0.000 0.756 68 E HN 0.176 nan 8.360 nan 0.000 0.491 69 N N -0.356 118.281 118.700 -0.104 0.000 2.714 69 N HA -0.221 4.522 4.740 0.005 0.000 0.253 69 N C -1.185 174.276 175.510 -0.081 0.000 1.024 69 N CA 0.668 53.671 53.050 -0.079 0.000 0.726 69 N CB -1.315 37.141 38.487 -0.051 0.000 0.908 69 N HN 0.372 nan 8.380 nan 0.000 0.542 70 A N 0.773 123.526 122.820 -0.112 0.000 2.351 70 A HA 0.575 4.898 4.320 0.005 0.000 0.257 70 A C -1.989 175.547 177.584 -0.080 0.000 1.087 70 A CA -0.829 51.148 52.037 -0.101 0.000 0.798 70 A CB 0.418 19.333 19.000 -0.142 0.000 1.033 70 A HN 0.377 nan 8.150 nan 0.000 0.488 71 P HA 0.259 nan 4.420 nan 0.000 0.275 71 P C -0.849 176.412 177.300 -0.065 0.000 1.228 71 P CA 0.152 63.219 63.100 -0.054 0.000 0.786 71 P CB 0.692 32.368 31.700 -0.040 0.000 0.927 72 I N 3.148 123.669 120.570 -0.083 0.000 2.310 72 I HA 0.206 4.379 4.170 0.005 0.000 0.287 72 I C 0.860 176.902 176.117 -0.126 0.000 1.073 72 I CA -0.538 60.691 61.300 -0.118 0.000 1.216 72 I CB 0.327 38.238 38.000 -0.148 0.000 1.415 72 I HN 0.118 nan 8.210 nan 0.000 0.480 73 K N 6.111 126.456 120.400 -0.092 0.000 2.218 73 K HA 0.494 4.817 4.320 0.005 0.000 0.276 73 K C -0.560 175.972 176.600 -0.113 0.000 1.022 73 K CA -0.488 55.740 56.287 -0.099 0.000 0.946 73 K CB 1.593 34.074 32.500 -0.032 0.000 1.000 73 K HN 0.388 nan 8.250 nan 0.000 0.468 74 I N 3.565 124.038 120.570 -0.161 0.000 2.389 74 I HA 0.206 4.379 4.170 0.005 0.000 0.288 74 I C -0.873 175.174 176.117 -0.117 0.000 0.999 74 I CA -0.727 60.510 61.300 -0.105 0.000 1.129 74 I CB 0.782 38.731 38.000 -0.085 0.000 1.288 74 I HN 0.502 nan 8.210 nan 0.000 0.444 75 Y N 3.956 124.239 120.300 -0.028 0.000 2.328 75 Y HA 0.366 4.919 4.550 0.005 0.000 0.337 75 Y C 0.543 176.471 175.900 0.045 0.000 0.966 75 Y CA -0.564 57.568 58.100 0.052 0.000 1.136 75 Y CB 1.492 40.059 38.460 0.179 0.000 1.170 75 Y HN 0.490 nan 8.280 nan 0.000 0.470 76 E N 6.309 126.609 120.200 0.166 0.000 2.114 76 E HA 0.622 4.975 4.350 0.005 0.000 0.266 76 E C -1.470 175.209 176.600 0.131 0.000 0.896 76 E CA -0.520 55.953 56.400 0.122 0.000 0.750 76 E CB 0.661 30.404 29.700 0.071 0.000 1.121 76 E HN 0.733 nan 8.360 nan 0.000 0.413 77 L N 0.846 122.152 121.223 0.138 0.000 2.600 77 L HA 0.751 5.093 4.340 0.005 0.000 0.257 77 L C -2.855 174.075 176.870 0.099 0.000 1.048 77 L CA -2.802 52.109 54.840 0.120 0.000 0.869 77 L CB 1.569 43.716 42.059 0.147 0.000 1.482 77 L HN 0.223 nan 8.230 nan 0.000 0.408 78 P HA 0.102 nan 4.420 nan 0.000 0.265 78 P C 0.103 177.451 177.300 0.080 0.000 1.187 78 P CA 0.030 63.171 63.100 0.069 0.000 0.766 78 P CB 0.676 32.408 31.700 0.053 0.000 0.820 79 R N 2.785 123.335 120.500 0.084 0.000 2.103 79 R HA -0.254 4.088 4.340 0.005 0.000 0.242 79 R C 1.330 177.686 176.300 0.093 0.000 1.142 79 R CA 1.988 58.150 56.100 0.102 0.000 0.960 79 R CB -0.200 30.167 30.300 0.111 0.000 0.858 79 R HN 0.456 nan 8.270 nan 0.000 0.439 80 E N 0.157 120.399 120.200 0.071 0.000 2.110 80 E HA -0.174 4.179 4.350 0.005 0.000 0.193 80 E C 1.880 178.504 176.600 0.039 0.000 0.988 80 E CA 1.290 57.724 56.400 0.056 0.000 0.804 80 E CB -0.005 29.720 29.700 0.042 0.000 0.745 80 E HN 0.349 nan 8.360 nan 0.000 0.458 81 E N 0.095 120.316 120.200 0.036 0.000 2.158 81 E HA 0.007 4.359 4.350 0.005 0.000 0.191 81 E C 1.997 178.594 176.600 -0.005 0.000 0.982 81 E CA 0.894 57.299 56.400 0.008 0.000 0.823 81 E CB -0.146 29.564 29.700 0.016 0.000 0.766 81 E HN 0.274 nan 8.360 nan 0.000 0.468 82 A N 1.650 124.509 122.820 0.064 0.000 1.898 82 A HA -0.161 4.162 4.320 0.005 0.000 0.216 82 A C 2.039 179.683 177.584 0.100 0.000 1.181 82 A CA 1.073 53.200 52.037 0.149 0.000 0.620 82 A CB -0.242 18.872 19.000 0.190 0.000 0.819 82 A HN 0.074 nan 8.150 nan 0.000 0.442 83 E N 0.287 120.526 120.200 0.065 0.000 2.077 83 E HA -0.197 4.156 4.350 0.005 0.000 0.193 83 E C 1.992 178.596 176.600 0.006 0.000 0.989 83 E CA 1.383 57.816 56.400 0.055 0.000 0.800 83 E CB -0.230 29.525 29.700 0.091 0.000 0.746 83 E HN 0.645 nan 8.360 nan 0.000 0.452 84 K N 0.352 120.734 120.400 -0.030 0.000 2.001 84 K HA -0.094 4.229 4.320 0.005 0.000 0.208 84 K C 2.237 178.744 176.600 -0.156 0.000 1.048 84 K CA 1.359 57.605 56.287 -0.069 0.000 0.932 84 K CB -0.190 32.270 32.500 -0.068 0.000 0.715 84 K HN 0.051 nan 8.250 nan 0.000 0.437 85 M N -0.293 119.131 119.600 -0.292 0.000 2.175 85 M HA -0.091 4.392 4.480 0.005 0.000 0.264 85 M C 1.092 176.974 176.300 -0.696 0.000 1.063 85 M CA 1.777 56.725 55.300 -0.587 0.000 1.119 85 M CB 0.197 32.236 32.600 -0.934 0.000 1.377 85 M HN 0.060 nan 8.290 nan 0.000 0.415 86 F N -0.296 119.579 119.950 -0.126 0.000 2.653 86 F HA 0.427 4.954 4.527 -0.000 0.000 0.288 86 F C 1.510 177.254 175.800 -0.093 0.000 1.121 86 F CA 0.233 58.154 58.000 -0.131 0.000 1.384 86 F CB -0.268 38.629 39.000 -0.171 0.000 1.115 86 F HN 0.328 nan 8.300 nan 0.000 0.599 87 G N 1.698 110.541 108.800 0.072 0.000 2.750 87 G HA2 -0.321 3.642 3.960 0.005 0.000 0.228 87 G HA3 -0.321 3.642 3.960 0.005 0.000 0.228 87 G C 0.743 175.685 174.900 0.070 0.000 1.367 87 G CA 0.140 45.280 45.100 0.067 0.000 0.871 87 G HN 0.491 nan 8.290 nan 0.000 0.560 88 E N -0.722 119.577 120.200 0.165 0.000 2.209 88 E HA -0.128 4.225 4.350 0.005 0.000 0.196 88 E C 1.442 178.265 176.600 0.370 0.000 0.993 88 E CA 1.640 58.233 56.400 0.321 0.000 0.819 88 E CB -0.192 29.744 29.700 0.394 0.000 0.745 88 E HN 0.440 nan 8.360 nan 0.000 0.477 89 D N 1.235 121.757 120.400 0.204 0.000 2.311 89 D HA -0.172 4.470 4.640 0.005 0.000 0.212 89 D C 1.999 178.338 176.300 0.065 0.000 0.972 89 D CA 1.580 55.634 54.000 0.089 0.000 0.887 89 D CB -0.253 40.535 40.800 -0.020 0.000 0.915 89 D HN 0.578 nan 8.370 nan 0.000 0.497 90 M N -1.971 117.609 119.600 -0.033 0.000 2.562 90 M HA 0.010 4.493 4.480 0.005 0.000 0.257 90 M C 0.073 176.332 176.300 -0.068 0.000 1.099 90 M CA 0.612 55.821 55.300 -0.151 0.000 1.099 90 M CB -0.145 32.264 32.600 -0.319 0.000 1.427 90 M HN -0.189 nan 8.290 nan 0.000 0.489 91 Y N 1.558 122.004 120.300 0.243 0.000 2.326 91 Y HA 0.315 4.869 4.550 0.006 0.000 0.324 91 Y C 0.446 176.552 175.900 0.344 0.000 1.291 91 Y CA -1.323 56.917 58.100 0.234 0.000 1.348 91 Y CB 0.619 39.168 38.460 0.149 0.000 1.294 91 Y HN 0.075 nan 8.280 nan 0.000 0.525 92 D N 0.131 120.799 120.400 0.447 0.000 2.529 92 D HA 0.063 4.706 4.640 0.005 0.000 0.273 92 D C 0.998 177.450 176.300 0.253 0.000 1.197 92 D CA -0.435 53.794 54.000 0.383 0.000 1.070 92 D CB 0.964 41.926 40.800 0.270 0.000 1.134 92 D HN 0.396 nan 8.370 nan 0.000 0.590 93 L N 0.019 121.371 121.223 0.216 0.000 2.051 93 L HA -0.108 4.235 4.340 0.005 0.000 0.214 93 L C 0.247 176.892 176.870 -0.376 0.000 1.076 93 L CA 1.778 56.544 54.840 -0.123 0.000 0.758 93 L CB -0.282 41.806 42.059 0.049 0.000 0.890 93 L HN 0.204 nan 8.230 nan 0.000 0.433 94 F N 0.715 120.599 119.950 -0.110 0.000 2.334 94 F HA 0.417 4.947 4.527 0.005 0.000 0.367 94 F C -1.763 173.949 175.800 -0.147 0.000 1.115 94 F CA -2.571 55.341 58.000 -0.147 0.000 1.116 94 F CB -0.106 38.818 39.000 -0.127 0.000 1.230 94 F HN -0.061 nan 8.300 nan 0.000 0.484 95 P HA 0.035 nan 4.420 nan 0.000 0.269 95 P C -0.438 176.753 177.300 -0.183 0.000 1.215 95 P CA -0.292 62.565 63.100 -0.405 0.000 0.780 95 P CB 0.510 31.691 31.700 -0.864 0.000 0.898 96 V N 4.569 124.441 119.914 -0.071 0.000 2.720 96 V HA -0.036 4.087 4.120 0.005 0.000 0.307 96 V C -1.747 174.341 176.094 -0.011 0.000 1.071 96 V CA -0.601 61.732 62.300 0.055 0.000 1.199 96 V CB -0.769 31.169 31.823 0.192 0.000 0.900 96 V HN 0.630 nan 8.190 nan 0.000 0.494 97 P HA 0.040 nan 4.420 nan 0.000 0.266 97 P C 0.737 178.041 177.300 0.007 0.000 1.193 97 P CA -0.053 63.045 63.100 -0.003 0.000 0.770 97 P CB 0.430 32.133 31.700 0.004 0.000 0.836 98 E N 1.789 121.987 120.200 -0.004 0.000 2.409 98 E HA -0.151 4.201 4.350 0.005 0.000 0.198 98 E C 0.910 177.523 176.600 0.021 0.000 1.024 98 E CA 0.943 57.349 56.400 0.009 0.000 0.861 98 E CB -0.286 29.413 29.700 -0.002 0.000 0.788 98 E HN 0.596 nan 8.360 nan 0.000 0.521 99 D N -0.085 120.326 120.400 0.019 0.000 2.349 99 D HA -0.055 4.587 4.640 0.005 0.000 0.224 99 D C 0.554 176.873 176.300 0.031 0.000 1.029 99 D CA 0.025 54.038 54.000 0.022 0.000 0.879 99 D CB -0.031 40.778 40.800 0.015 0.000 0.906 99 D HN -0.141 nan 8.370 nan 0.000 0.528 100 V N 2.194 122.133 119.914 0.042 0.000 2.353 100 V HA 0.182 4.305 4.120 0.005 0.000 0.264 100 V C 1.008 177.141 176.094 0.065 0.000 1.049 100 V CA -0.518 61.815 62.300 0.055 0.000 0.896 100 V CB 1.217 33.081 31.823 0.068 0.000 1.025 100 V HN 0.005 nan 8.190 nan 0.000 0.475 101 R N 3.814 124.348 120.500 0.057 0.000 2.312 101 R HA 0.402 4.745 4.340 0.005 0.000 0.205 101 R C 0.059 176.399 176.300 0.066 0.000 0.904 101 R CA 0.370 56.505 56.100 0.059 0.000 1.052 101 R CB 0.285 30.613 30.300 0.046 0.000 1.014 101 R HN 0.525 nan 8.270 nan 0.000 0.503 102 I N 1.767 122.378 120.570 0.068 0.000 2.447 102 I HA 0.313 4.485 4.170 0.005 0.000 0.287 102 I C -0.577 175.589 176.117 0.082 0.000 1.023 102 I CA -0.620 60.723 61.300 0.072 0.000 1.083 102 I CB 2.011 40.047 38.000 0.060 0.000 1.245 102 I HN -0.269 nan 8.210 nan 0.000 0.434 103 L N 6.147 127.426 121.223 0.093 0.000 2.334 103 L HA 0.532 4.874 4.340 0.005 0.000 0.276 103 L C -0.285 176.637 176.870 0.088 0.000 1.014 103 L CA -0.896 54.000 54.840 0.094 0.000 0.815 103 L CB 1.836 43.955 42.059 0.099 0.000 1.268 103 L HN 0.462 nan 8.230 nan 0.000 0.428 104 K N 2.261 122.706 120.400 0.074 0.000 2.293 104 K HA 0.526 4.849 4.320 0.005 0.000 0.267 104 K C -1.229 175.381 176.600 0.017 0.000 1.010 104 K CA -0.522 55.803 56.287 0.062 0.000 0.875 104 K CB 2.077 34.617 32.500 0.068 0.000 1.106 104 K HN 0.245 nan 8.250 nan 0.000 0.450 105 V N 3.885 123.785 119.914 -0.023 0.000 2.384 105 V HA 0.224 4.347 4.120 0.005 0.000 0.287 105 V C -0.082 175.892 176.094 -0.201 0.000 1.020 105 V CA -1.038 61.144 62.300 -0.196 0.000 0.850 105 V CB 1.658 33.177 31.823 -0.507 0.000 0.987 105 V HN 0.434 nan 8.190 nan 0.000 0.436 106 V N 5.893 125.648 119.914 -0.265 0.000 2.461 106 V HA 0.393 4.515 4.120 0.005 0.000 0.275 106 V C -0.030 175.895 176.094 -0.281 0.000 1.047 106 V CA -0.250 61.833 62.300 -0.360 0.000 0.955 106 V CB 1.564 32.973 31.823 -0.690 0.000 0.988 106 V HN 0.622 nan 8.190 nan 0.000 0.471 107 V N 6.831 126.648 119.914 -0.163 0.000 2.443 107 V HA 0.482 4.605 4.120 0.005 0.000 0.293 107 V C -0.276 175.810 176.094 -0.014 0.000 1.021 107 V CA -0.349 61.913 62.300 -0.063 0.000 0.848 107 V CB 1.854 33.727 31.823 0.084 0.000 0.998 107 V HN 0.687 nan 8.190 nan 0.000 0.424 108 I N 4.064 124.647 120.570 0.022 0.000 2.371 108 I HA 0.329 4.502 4.170 0.005 0.000 0.282 108 I C 0.545 176.735 176.117 0.122 0.000 1.031 108 I CA -0.443 60.891 61.300 0.057 0.000 1.180 108 I CB 1.180 39.246 38.000 0.111 0.000 1.336 108 I HN 0.646 nan 8.210 nan 0.000 0.467 109 E N 5.941 126.196 120.200 0.091 0.000 2.608 109 E HA -0.101 4.252 4.350 0.005 0.000 0.259 109 E C -0.213 176.474 176.600 0.144 0.000 0.951 109 E CA 0.452 56.917 56.400 0.107 0.000 0.945 109 E CB 0.211 29.959 29.700 0.082 0.000 0.916 109 E HN 0.517 nan 8.360 nan 0.000 0.477 110 D N 1.012 121.495 120.400 0.139 0.000 3.012 110 D HA -0.239 4.404 4.640 0.005 0.000 0.222 110 D C -0.141 176.323 176.300 0.273 0.000 1.167 110 D CA 1.040 55.132 54.000 0.153 0.000 0.854 110 D CB -0.953 39.929 40.800 0.137 0.000 1.107 110 D HN 0.707 nan 8.370 nan 0.000 0.421 111 W N 0.421 121.705 121.300 -0.027 0.000 4.654 111 W HA 0.134 4.788 4.660 -0.009 0.000 0.196 111 W C -0.053 176.440 176.519 -0.042 0.000 0.957 111 W CA 0.278 57.601 57.345 -0.037 0.000 2.022 111 W CB 0.603 30.041 29.460 -0.037 0.000 0.791 111 W HN -0.076 nan 8.180 nan 0.000 0.953 112 N N 0.857 119.645 118.700 0.146 0.000 2.431 112 N HA 0.320 5.063 4.740 0.005 0.000 0.275 112 N C -2.245 173.274 175.510 0.015 0.000 1.091 112 N CA -0.047 53.021 53.050 0.029 0.000 0.922 112 N CB 2.414 40.952 38.487 0.085 0.000 1.666 112 N HN -0.238 nan 8.380 nan 0.000 0.484 113 V N 3.562 123.450 119.914 -0.042 0.000 2.483 113 V HA 0.566 4.689 4.120 0.005 0.000 0.297 113 V C -0.413 175.614 176.094 -0.111 0.000 1.027 113 V CA -0.795 61.421 62.300 -0.139 0.000 0.855 113 V CB 1.550 33.278 31.823 -0.159 0.000 0.995 113 V HN 0.727 nan 8.190 nan 0.000 0.424 114 N N 3.046 121.672 118.700 -0.123 0.000 2.455 114 N HA 0.497 5.240 4.740 0.005 0.000 0.285 114 N C -0.683 174.813 175.510 -0.024 0.000 1.080 114 N CA -0.404 52.645 53.050 -0.000 0.000 0.932 114 N CB 2.372 40.983 38.487 0.206 0.000 1.610 114 N HN 0.767 nan 8.380 nan 0.000 0.493 115 A N 2.674 125.487 122.820 -0.013 0.000 2.438 115 A HA 0.398 4.720 4.320 0.005 0.000 0.280 115 A C -0.111 177.554 177.584 0.135 0.000 1.160 115 A CA -0.174 51.876 52.037 0.022 0.000 0.821 115 A CB -0.543 18.486 19.000 0.049 0.000 1.101 115 A HN 0.656 nan 8.150 nan 0.000 0.515 116 C N 3.733 123.120 119.300 0.145 0.000 2.752 116 C HA 0.576 5.038 4.460 0.005 0.000 0.360 116 C C 0.475 175.590 174.990 0.209 0.000 1.081 116 C CA -0.627 58.536 59.018 0.242 0.000 1.272 116 C CB 0.949 28.958 27.740 0.449 0.000 1.754 116 C HN 0.991 nan 8.230 nan 0.000 0.483 117 N N 3.161 121.957 118.700 0.159 0.000 2.270 117 N HA 0.133 4.875 4.740 0.005 0.000 0.198 117 N C 0.076 175.627 175.510 0.067 0.000 1.117 117 N CA -0.064 53.051 53.050 0.109 0.000 0.845 117 N CB -0.002 38.528 38.487 0.072 0.000 0.980 117 N HN 0.705 nan 8.380 nan 0.000 0.486 118 K N 0.373 120.795 120.400 0.036 0.000 2.155 118 K HA 0.208 4.531 4.320 0.005 0.000 0.237 118 K C -0.101 176.343 176.600 -0.260 0.000 1.040 118 K CA -0.536 55.632 56.287 -0.200 0.000 0.912 118 K CB 0.839 33.002 32.500 -0.561 0.000 1.137 118 K HN 0.191 nan 8.250 nan 0.000 0.498 119 E N 0.726 120.714 120.200 -0.355 0.000 2.301 119 E HA 0.161 4.514 4.350 0.005 0.000 0.275 119 E C -0.850 175.452 176.600 -0.497 0.000 1.030 119 E CA -0.186 56.071 56.400 -0.239 0.000 0.852 119 E CB 0.876 30.526 29.700 -0.083 0.000 1.060 119 E HN 0.371 nan 8.360 nan 0.000 0.401 120 H N -0.878 118.164 119.070 -0.047 0.000 2.894 120 H HA 0.249 4.809 4.556 0.006 0.000 0.368 120 H C -0.206 174.838 175.328 -0.473 0.000 1.181 120 H CA -0.776 55.198 56.048 -0.124 0.000 1.146 120 H CB 1.324 31.026 29.762 -0.099 0.000 1.839 120 H HN 0.507 nan 8.280 nan 0.000 0.557 121 T N -1.511 112.777 114.554 -0.444 0.000 2.788 121 T HA 0.175 4.528 4.350 0.005 0.000 0.287 121 T C 0.978 175.400 174.700 -0.463 0.000 1.007 121 T CA -0.764 60.766 62.100 -0.949 0.000 1.005 121 T CB 0.947 69.555 68.868 -0.433 0.000 1.012 121 T HN 0.553 nan 8.240 nan 0.000 0.530 122 K N 0.161 120.387 120.400 -0.289 0.000 2.167 122 K HA 0.081 4.404 4.320 0.005 0.000 0.203 122 K C 1.084 177.649 176.600 -0.059 0.000 1.052 122 K CA 1.008 57.256 56.287 -0.064 0.000 0.956 122 K CB -0.018 32.527 32.500 0.075 0.000 0.735 122 K HN 0.891 nan 8.250 nan 0.000 0.451 123 T N -2.969 111.553 114.554 -0.053 0.000 2.901 123 T HA 0.134 4.487 4.350 0.005 0.000 0.293 123 T C 1.050 175.715 174.700 -0.059 0.000 1.084 123 T CA -0.619 61.451 62.100 -0.050 0.000 1.008 123 T CB 1.703 70.555 68.868 -0.027 0.000 1.170 123 T HN 0.078 nan 8.240 nan 0.000 0.509 124 T N -1.875 112.636 114.554 -0.073 0.000 2.951 124 T HA 0.106 4.458 4.350 0.005 0.000 0.268 124 T C 2.268 176.932 174.700 -0.059 0.000 1.073 124 T CA 1.210 63.263 62.100 -0.079 0.000 1.134 124 T CB -1.042 67.748 68.868 -0.130 0.000 0.884 124 T HN 0.903 nan 8.240 nan 0.000 0.479 125 G N 1.373 110.143 108.800 -0.049 0.000 2.448 125 G HA2 -0.131 3.832 3.960 0.005 0.000 0.219 125 G HA3 -0.131 3.832 3.960 0.005 0.000 0.219 125 G C 1.428 176.325 174.900 -0.004 0.000 1.127 125 G CA 0.476 45.558 45.100 -0.031 0.000 0.766 125 G HN 0.628 nan 8.290 nan 0.000 0.552 126 E N -0.201 120.006 120.200 0.010 0.000 2.338 126 E HA -0.005 4.348 4.350 0.005 0.000 0.197 126 E C 2.242 178.868 176.600 0.044 0.000 1.007 126 E CA 0.082 56.510 56.400 0.047 0.000 0.849 126 E CB -0.059 29.692 29.700 0.084 0.000 0.774 126 E HN 0.527 nan 8.360 nan 0.000 0.506 127 I N 0.332 120.913 120.570 0.018 0.000 2.286 127 I HA -0.076 4.097 4.170 0.005 0.000 0.245 127 I C 1.358 177.494 176.117 0.031 0.000 1.104 127 I CA 0.779 62.095 61.300 0.027 0.000 1.397 127 I CB -0.441 37.563 38.000 0.007 0.000 1.072 127 I HN 0.158 nan 8.210 nan 0.000 0.417 128 G N 0.477 109.286 108.800 0.015 0.000 2.757 128 G HA2 -0.159 3.804 3.960 0.005 0.000 0.638 128 G HA3 -0.159 3.804 3.960 0.005 0.000 0.638 128 G C -2.751 172.156 174.900 0.012 0.000 1.344 128 G CA -1.183 43.927 45.100 0.016 0.000 0.855 128 G HN 0.041 nan 8.290 nan 0.000 0.537 129 P HA 0.396 nan 4.420 nan 0.000 0.265 129 P C 0.038 177.357 177.300 0.032 0.000 1.193 129 P CA 0.186 63.294 63.100 0.015 0.000 0.765 129 P CB 0.379 32.089 31.700 0.017 0.000 0.823 130 I N 2.809 123.393 120.570 0.023 0.000 2.474 130 I HA 0.436 4.609 4.170 0.005 0.000 0.294 130 I C 0.273 176.425 176.117 0.059 0.000 1.005 130 I CA -0.860 60.468 61.300 0.045 0.000 1.113 130 I CB 1.927 39.905 38.000 -0.036 0.000 1.289 130 I HN 0.109 nan 8.210 nan 0.000 0.436 131 K N 6.779 127.245 120.400 0.110 0.000 2.463 131 K HA 0.544 4.867 4.320 0.005 0.000 0.255 131 K C -1.160 175.532 176.600 0.154 0.000 0.942 131 K CA -0.296 56.052 56.287 0.101 0.000 0.814 131 K CB 1.084 33.634 32.500 0.084 0.000 1.122 131 K HN 0.488 nan 8.250 nan 0.000 0.425 132 I N 6.000 126.647 120.570 0.128 0.000 2.416 132 I HA 0.215 4.388 4.170 0.005 0.000 0.288 132 I C 1.087 177.284 176.117 0.134 0.000 1.051 132 I CA -0.469 60.929 61.300 0.164 0.000 1.375 132 I CB 0.756 38.825 38.000 0.115 0.000 1.407 132 I HN 0.563 nan 8.210 nan 0.000 0.516 133 R N 4.730 125.323 120.500 0.156 0.000 1.799 133 R HA 0.314 4.657 4.340 0.005 0.000 0.119 133 R C 0.286 176.643 176.300 0.095 0.000 1.882 133 R CA -0.571 55.591 56.100 0.103 0.000 1.770 133 R CB -0.351 30.001 30.300 0.086 0.000 1.326 133 R HN 0.410 nan 8.270 nan 0.000 0.521 134 K N 1.709 122.142 120.400 0.056 0.000 2.382 134 K HA 0.150 4.473 4.320 0.005 0.000 0.275 134 K C -0.995 175.696 176.600 0.152 0.000 1.009 134 K CA 0.142 56.438 56.287 0.016 0.000 0.970 134 K CB 0.524 32.897 32.500 -0.212 0.000 0.934 134 K HN 0.033 nan 8.250 nan 0.000 0.479 135 V N 5.334 125.325 119.914 0.129 0.000 2.525 135 V HA 0.380 4.502 4.120 0.005 0.000 0.299 135 V C -0.580 175.609 176.094 0.157 0.000 1.034 135 V CA -0.799 61.602 62.300 0.168 0.000 0.863 135 V CB 1.527 33.425 31.823 0.124 0.000 0.999 135 V HN 0.808 nan 8.190 nan 0.000 0.423 136 R N 4.087 124.704 120.500 0.195 0.000 2.561 136 R HA 0.570 4.913 4.340 0.005 0.000 0.297 136 R C -2.006 174.433 176.300 0.231 0.000 0.969 136 R CA -0.585 55.620 56.100 0.176 0.000 0.879 136 R CB 1.700 32.080 30.300 0.134 0.000 1.178 136 R HN 0.552 nan 8.270 nan 0.000 0.445 137 F N 4.429 124.422 119.950 0.072 0.000 2.388 137 F HA 0.462 4.993 4.527 0.006 0.000 0.358 137 F C -0.501 175.326 175.800 0.044 0.000 1.122 137 F CA -0.964 57.081 58.000 0.074 0.000 1.056 137 F CB 1.052 40.104 39.000 0.087 0.000 1.155 137 F HN 0.429 nan 8.300 nan 0.000 0.461 138 R N 6.680 126.821 120.500 -0.598 0.000 2.296 138 R HA 0.195 4.538 4.340 0.005 0.000 0.327 138 R C 1.131 176.882 176.300 -0.916 0.000 1.137 138 R CA -0.380 55.398 56.100 -0.538 0.000 1.020 138 R CB 0.854 30.969 30.300 -0.307 0.000 1.110 138 R HN 0.769 nan 8.270 nan 0.000 0.499 139 K N 0.784 120.722 120.400 -0.770 0.000 2.001 139 K HA -0.221 4.102 4.320 0.005 0.000 0.214 139 K C 2.071 178.496 176.600 -0.292 0.000 1.050 139 K CA 2.285 58.247 56.287 -0.542 0.000 0.934 139 K CB -0.106 32.305 32.500 -0.148 0.000 0.718 139 K HN 0.492 nan 8.250 nan 0.000 0.443 140 S N 1.306 116.888 115.700 -0.197 0.000 2.399 140 S HA -0.126 4.347 4.470 0.005 0.000 0.231 140 S C 1.709 176.234 174.600 -0.125 0.000 1.022 140 S CA 1.115 59.243 58.200 -0.119 0.000 0.983 140 S CB -0.145 63.004 63.200 -0.085 0.000 0.803 140 S HN 0.242 nan 8.310 nan 0.000 0.480 141 K N 0.792 121.082 120.400 -0.183 0.000 2.400 141 K HA 0.261 4.584 4.320 0.005 0.000 0.194 141 K C 1.067 177.566 176.600 -0.169 0.000 1.033 141 K CA 0.340 56.527 56.287 -0.167 0.000 1.021 141 K CB -0.248 32.133 32.500 -0.199 0.000 0.808 141 K HN 0.525 nan 8.250 nan 0.000 0.505 142 G N 2.283 110.960 108.800 -0.205 0.000 2.314 142 G HA2 -0.251 3.712 3.960 0.005 0.000 0.292 142 G HA3 -0.251 3.712 3.960 0.005 0.000 0.292 142 G C -0.333 174.566 174.900 -0.001 0.000 1.059 142 G CA 0.065 45.130 45.100 -0.057 0.000 0.982 142 G HN 0.154 nan 8.290 nan 0.000 0.505 143 L N -0.764 120.379 121.223 -0.132 0.000 2.386 143 L HA 0.740 5.082 4.340 0.005 0.000 0.271 143 L C -0.230 176.723 176.870 0.137 0.000 0.993 143 L CA -1.335 53.484 54.840 -0.035 0.000 0.819 143 L CB 2.039 43.955 42.059 -0.238 0.000 1.294 143 L HN 0.130 nan 8.230 nan 0.000 0.414 144 L N 2.837 124.221 121.223 0.268 0.000 2.298 144 L HA 0.429 4.772 4.340 0.005 0.000 0.284 144 L C -0.516 176.457 176.870 0.172 0.000 1.013 144 L CA 0.105 55.136 54.840 0.318 0.000 0.824 144 L CB 1.385 43.634 42.059 0.317 0.000 1.221 144 L HN 0.502 nan 8.230 nan 0.000 0.418 145 E N 6.134 126.432 120.200 0.164 0.000 2.134 145 E HA 0.442 4.795 4.350 0.005 0.000 0.278 145 E C -0.993 175.700 176.600 0.155 0.000 0.959 145 E CA -0.264 56.211 56.400 0.125 0.000 0.783 145 E CB 1.766 31.561 29.700 0.157 0.000 1.095 145 E HN 0.541 nan 8.360 nan 0.000 0.399 146 I N 3.809 124.436 120.570 0.095 0.000 2.382 146 I HA 0.194 4.367 4.170 0.005 0.000 0.285 146 I C -0.164 176.034 176.117 0.135 0.000 1.007 146 I CA -0.570 60.825 61.300 0.160 0.000 1.142 146 I CB 0.861 38.948 38.000 0.145 0.000 1.289 146 I HN 0.398 nan 8.210 nan 0.000 0.453 147 H N 7.029 126.179 119.070 0.135 0.000 2.489 147 H HA 0.499 5.058 4.556 0.005 0.000 0.322 147 H C -0.862 174.545 175.328 0.131 0.000 1.091 147 H CA -0.233 55.846 56.048 0.051 0.000 1.291 147 H CB 1.619 31.395 29.762 0.022 0.000 1.436 147 H HN 0.484 nan 8.280 nan 0.000 0.480 148 F N -0.157 119.859 119.950 0.110 0.000 2.664 148 F HA 0.572 5.103 4.527 0.008 0.000 0.317 148 F C -0.838 174.994 175.800 0.053 0.000 1.108 148 F CA -1.232 56.809 58.000 0.070 0.000 0.957 148 F CB 1.879 40.902 39.000 0.038 0.000 1.365 148 F HN 0.393 nan 8.300 nan 0.000 0.475 149 E N 1.290 121.657 120.200 0.277 0.000 2.314 149 E HA 0.539 4.892 4.350 0.005 0.000 0.272 149 E C -2.133 174.588 176.600 0.201 0.000 0.884 149 E CA -1.004 55.486 56.400 0.150 0.000 0.753 149 E CB 2.205 31.952 29.700 0.079 0.000 1.213 149 E HN 0.734 nan 8.360 nan 0.000 0.432 150 L N 5.113 126.426 121.223 0.150 0.000 2.260 150 L HA 0.217 4.559 4.340 0.005 0.000 0.289 150 L C 0.942 177.857 176.870 0.076 0.000 1.057 150 L CA 0.320 55.233 54.840 0.122 0.000 0.811 150 L CB 0.965 43.090 42.059 0.111 0.000 1.184 150 L HN 0.793 nan 8.230 nan 0.000 0.429 151 L N 1.776 123.038 121.223 0.066 0.000 2.275 151 L HA -0.012 4.331 4.340 0.005 0.000 0.215 151 L C 0.531 177.423 176.870 0.037 0.000 1.119 151 L CA 0.782 55.650 54.840 0.047 0.000 0.790 151 L CB -0.120 41.963 42.059 0.041 0.000 0.919 151 L HN 0.612 nan 8.230 nan 0.000 0.443 152 E N 0.585 120.807 120.200 0.038 0.000 2.081 152 E HA 0.166 4.519 4.350 0.005 0.000 0.276 152 E C 0.593 177.213 176.600 0.034 0.000 0.950 152 E CA -0.236 56.182 56.400 0.031 0.000 0.776 152 E CB 1.615 31.332 29.700 0.029 0.000 1.094 152 E HN 0.239 nan 8.360 nan 0.000 0.402 153 L N 1.687 122.926 121.223 0.028 0.000 2.141 153 L HA -0.071 4.272 4.340 0.005 0.000 0.209 153 L C 0.892 177.778 176.870 0.027 0.000 1.094 153 L CA 1.006 55.862 54.840 0.026 0.000 0.763 153 L CB -0.035 42.036 42.059 0.020 0.000 0.908 153 L HN 0.417 nan 8.230 nan 0.000 0.437 154 E N 0.506 120.720 120.200 0.024 0.000 2.283 154 E HA 0.200 4.552 4.350 0.005 0.000 0.271 154 E C 0.135 176.753 176.600 0.030 0.000 1.031 154 E CA 0.162 56.575 56.400 0.023 0.000 0.868 154 E CB 0.359 30.069 29.700 0.016 0.000 1.094 154 E HN 0.231 nan 8.360 nan 0.000 0.401 155 N N 0.000 118.719 118.700 0.032 0.000 1.763 155 N HA 0.000 4.743 4.740 0.005 0.000 0.220 155 N CA 0.000 53.075 53.050 0.042 0.000 0.885 155 N CB 0.000 38.511 38.487 0.040 0.000 1.341 155 N HN 0.000 nan 8.380 nan 0.000 0.667