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 2aal_1_E DATA FIRST_RESID 1 DATA SEQUENCE PLLKFDLFYG RTDAQIKSLL DAAHGAMVDA FGVPANDRYQ TVSQHRPGEM DATA SEQUENCE VLEDTGLGYG RSSAVVLLTV ISRPRSEEQK VCFYKLLTGA LERDCGISPD DATA SEQUENCE DVIVALVENS DADWSFGRGR AEFLTGDLV 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.470 177.300 0.283 0.000 1.155 1 P CA 0.000 63.168 63.100 0.113 0.000 0.800 1 P CB 0.000 31.828 31.700 0.213 0.000 0.726 2 L N 0.485 121.970 121.223 0.436 0.000 2.313 2 L HA 0.641 4.981 4.340 -0.000 0.000 0.283 2 L C -1.444 175.569 176.870 0.239 0.000 1.013 2 L CA -0.511 54.565 54.840 0.394 0.000 0.816 2 L CB 1.175 43.491 42.059 0.429 0.000 1.236 2 L HN 0.302 nan 8.230 nan 0.000 0.419 3 L N 5.585 126.923 121.223 0.193 0.000 2.298 3 L HA 0.517 4.857 4.340 -0.000 0.000 0.284 3 L C -0.472 176.381 176.870 -0.027 0.000 1.013 3 L CA -0.045 54.813 54.840 0.031 0.000 0.824 3 L CB 1.315 43.430 42.059 0.094 0.000 1.221 3 L HN 0.547 nan 8.230 nan 0.000 0.418 4 K N 4.401 124.708 120.400 -0.155 0.000 2.307 4 K HA 0.575 4.895 4.320 -0.000 0.000 0.263 4 K C -1.220 175.258 176.600 -0.203 0.000 0.973 4 K CA -0.430 55.823 56.287 -0.056 0.000 0.846 4 K CB 1.455 33.961 32.500 0.011 0.000 1.100 4 K HN 0.123 nan 8.250 nan 0.000 0.438 5 F N 1.233 121.217 119.950 0.056 0.000 2.450 5 F HA 0.264 4.791 4.527 -0.000 0.000 0.332 5 F C 0.415 176.226 175.800 0.019 0.000 1.093 5 F CA -0.641 57.381 58.000 0.037 0.000 1.003 5 F CB 1.347 40.363 39.000 0.026 0.000 1.151 5 F HN 0.358 nan 8.300 nan 0.000 0.474 6 D N 4.691 125.193 120.400 0.170 0.000 2.425 6 D HA 0.476 5.116 4.640 -0.000 0.000 0.240 6 D C -0.754 175.580 176.300 0.058 0.000 1.080 6 D CA -0.119 53.962 54.000 0.135 0.000 0.836 6 D CB 1.799 42.635 40.800 0.059 0.000 1.125 6 D HN 0.497 nan 8.370 nan 0.000 0.525 7 L N -1.370 119.881 121.223 0.046 0.000 2.327 7 L HA 0.673 5.013 4.340 -0.000 0.000 0.258 7 L C -0.966 175.846 176.870 -0.097 0.000 1.024 7 L CA -1.021 53.790 54.840 -0.047 0.000 0.825 7 L CB 1.378 43.441 42.059 0.007 0.000 1.386 7 L HN -0.048 nan 8.230 nan 0.000 0.417 8 F N 0.204 120.195 119.950 0.067 0.000 2.389 8 F HA 0.443 4.970 4.527 -0.000 0.000 0.337 8 F C 0.299 176.109 175.800 0.018 0.000 1.112 8 F CA 0.072 58.115 58.000 0.073 0.000 1.192 8 F CB 0.350 39.408 39.000 0.096 0.000 1.185 8 F HN 0.298 nan 8.300 nan 0.000 0.552 9 Y N 0.667 121.130 120.300 0.271 0.000 2.757 9 Y HA 0.276 4.826 4.550 0.000 0.000 0.344 9 Y C 1.347 177.319 175.900 0.119 0.000 1.263 9 Y CA 1.374 59.560 58.100 0.143 0.000 1.493 9 Y CB 0.115 38.638 38.460 0.105 0.000 1.342 9 Y HN 0.747 nan 8.280 nan 0.000 0.627 10 G N 0.998 109.967 108.800 0.281 0.000 2.738 10 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.195 10 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.195 10 G C 0.050 175.015 174.900 0.108 0.000 1.001 10 G CA -0.744 44.453 45.100 0.162 0.000 0.759 10 G HN 0.484 nan 8.290 nan 0.000 0.494 11 R N 1.738 122.298 120.500 0.100 0.000 2.459 11 R HA 0.550 4.890 4.340 -0.000 0.000 0.281 11 R C 1.049 177.381 176.300 0.053 0.000 1.050 11 R CA 0.339 56.473 56.100 0.057 0.000 1.055 11 R CB 0.834 31.151 30.300 0.029 0.000 1.045 11 R HN 0.351 nan 8.270 nan 0.000 0.495 12 T N -1.483 113.091 114.554 0.033 0.000 2.766 12 T HA 0.016 4.366 4.350 -0.000 0.000 0.295 12 T C 0.711 175.420 174.700 0.015 0.000 1.024 12 T CA -0.763 61.353 62.100 0.026 0.000 1.018 12 T CB 0.625 69.502 68.868 0.015 0.000 1.002 12 T HN 0.405 nan 8.240 nan 0.000 0.532 13 D N 0.961 121.368 120.400 0.012 0.000 2.123 13 D HA -0.082 4.558 4.640 -0.000 0.000 0.196 13 D C 2.359 178.652 176.300 -0.013 0.000 0.992 13 D CA 1.797 55.798 54.000 0.001 0.000 0.833 13 D CB -0.869 39.933 40.800 0.003 0.000 0.954 13 D HN 0.748 nan 8.370 nan 0.000 0.455 14 A N 0.684 123.498 122.820 -0.009 0.000 1.902 14 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 14 A C 2.136 179.707 177.584 -0.023 0.000 1.181 14 A CA 1.547 53.575 52.037 -0.015 0.000 0.623 14 A CB -0.656 18.338 19.000 -0.010 0.000 0.818 14 A HN 0.226 nan 8.150 nan 0.000 0.443 15 Q N -0.647 119.143 119.800 -0.018 0.000 2.124 15 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 15 Q C 1.995 177.966 176.000 -0.049 0.000 0.977 15 Q CA 1.506 57.294 55.803 -0.024 0.000 0.850 15 Q CB -0.321 28.412 28.738 -0.009 0.000 0.901 15 Q HN 0.758 nan 8.270 nan 0.000 0.429 16 I N 0.741 121.280 120.570 -0.052 0.000 2.179 16 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 16 I C 2.504 178.551 176.117 -0.115 0.000 1.088 16 I CA 1.150 62.395 61.300 -0.092 0.000 1.357 16 I CB -0.244 37.711 38.000 -0.074 0.000 1.051 16 I HN 0.132 nan 8.210 nan 0.000 0.409 17 K N 0.482 120.835 120.400 -0.078 0.000 2.097 17 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 17 K C 2.348 178.903 176.600 -0.074 0.000 1.049 17 K CA 1.725 57.967 56.287 -0.075 0.000 0.933 17 K CB -0.116 32.355 32.500 -0.049 0.000 0.717 17 K HN 0.137 nan 8.250 nan 0.000 0.442 18 S N 0.802 116.466 115.700 -0.060 0.000 2.370 18 S HA -0.158 4.312 4.470 -0.000 0.000 0.226 18 S C 1.899 176.457 174.600 -0.069 0.000 1.033 18 S CA 1.257 59.428 58.200 -0.049 0.000 1.011 18 S CB -0.343 62.835 63.200 -0.035 0.000 0.852 18 S HN 0.396 nan 8.310 nan 0.000 0.457 19 L N 1.706 122.862 121.223 -0.112 0.000 2.017 19 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 19 L C 2.107 178.833 176.870 -0.240 0.000 1.073 19 L CA 1.791 56.528 54.840 -0.171 0.000 0.745 19 L CB -0.927 40.992 42.059 -0.233 0.000 0.894 19 L HN 0.402 nan 8.230 nan 0.000 0.432 20 L N -0.668 120.391 121.223 -0.275 0.000 2.083 20 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 20 L C 2.239 179.089 176.870 -0.033 0.000 1.083 20 L CA 1.270 55.965 54.840 -0.242 0.000 0.752 20 L CB -0.778 41.162 42.059 -0.198 0.000 0.899 20 L HN 0.280 nan 8.230 nan 0.000 0.433 21 D N 0.122 120.509 120.400 -0.021 0.000 2.117 21 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 21 D C 2.237 178.581 176.300 0.074 0.000 0.982 21 D CA 1.392 55.420 54.000 0.046 0.000 0.828 21 D CB -0.024 40.785 40.800 0.016 0.000 0.967 21 D HN 0.270 nan 8.370 nan 0.000 0.464 22 A N 1.000 123.838 122.820 0.032 0.000 1.877 22 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 22 A C 2.297 179.931 177.584 0.084 0.000 1.186 22 A CA 2.257 54.315 52.037 0.036 0.000 0.620 22 A CB -0.793 18.212 19.000 0.008 0.000 0.822 22 A HN 0.230 nan 8.150 nan 0.000 0.443 23 A N -1.173 121.729 122.820 0.136 0.000 1.933 23 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 23 A C 2.045 179.813 177.584 0.307 0.000 1.175 23 A CA 2.108 54.307 52.037 0.271 0.000 0.628 23 A CB -0.850 18.457 19.000 0.512 0.000 0.814 23 A HN 0.731 nan 8.150 nan 0.000 0.444 24 H N -0.193 118.968 119.070 0.153 0.000 2.387 24 H HA -0.017 4.539 4.556 -0.000 0.000 0.299 24 H C 2.147 177.511 175.328 0.060 0.000 1.090 24 H CA 1.682 57.792 56.048 0.103 0.000 1.332 24 H CB -0.592 29.206 29.762 0.060 0.000 1.386 24 H HN 0.329 nan 8.280 nan 0.000 0.516 25 G N -0.146 108.651 108.800 -0.005 0.000 2.418 25 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 25 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 25 G C 1.944 176.809 174.900 -0.058 0.000 1.158 25 G CA 0.997 46.050 45.100 -0.078 0.000 0.771 25 G HN 0.602 nan 8.290 nan 0.000 0.545 26 A N 0.433 123.267 122.820 0.023 0.000 1.902 26 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 26 A C 2.310 179.961 177.584 0.113 0.000 1.181 26 A CA 2.054 54.127 52.037 0.061 0.000 0.623 26 A CB -0.402 18.620 19.000 0.036 0.000 0.818 26 A HN 0.361 nan 8.150 nan 0.000 0.443 27 M N 0.789 120.436 119.600 0.078 0.000 2.099 27 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 27 M C 2.176 178.245 176.300 -0.385 0.000 1.067 27 M CA 2.552 57.614 55.300 -0.397 0.000 1.124 27 M CB -0.841 31.528 32.600 -0.385 0.000 1.353 27 M HN 0.415 nan 8.290 nan 0.000 0.410 28 V N -1.082 118.659 119.914 -0.289 0.000 2.407 28 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 28 V C 1.799 177.825 176.094 -0.114 0.000 1.055 28 V CA 2.104 64.279 62.300 -0.209 0.000 1.049 28 V CB -1.499 30.172 31.823 -0.254 0.000 0.662 28 V HN 0.261 nan 8.190 nan 0.000 0.455 29 D N 1.638 121.976 120.400 -0.103 0.000 2.097 29 D HA -0.074 4.566 4.640 -0.000 0.000 0.195 29 D C 2.291 178.579 176.300 -0.020 0.000 0.989 29 D CA 2.131 56.103 54.000 -0.047 0.000 0.827 29 D CB -0.462 40.318 40.800 -0.033 0.000 0.966 29 D HN 0.564 nan 8.370 nan 0.000 0.456 30 A N -0.016 122.776 122.820 -0.046 0.000 1.968 30 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 30 A C 1.636 179.352 177.584 0.221 0.000 1.169 30 A CA 0.844 52.897 52.037 0.026 0.000 0.638 30 A CB -0.448 18.538 19.000 -0.024 0.000 0.812 30 A HN 0.124 nan 8.150 nan 0.000 0.446 31 F N -0.878 119.020 119.950 -0.087 0.000 2.714 31 F HA 0.328 4.855 4.527 -0.000 0.000 0.294 31 F C 1.807 177.554 175.800 -0.088 0.000 1.120 31 F CA -0.239 57.694 58.000 -0.112 0.000 1.398 31 F CB -0.881 38.020 39.000 -0.166 0.000 1.120 31 F HN 0.331 nan 8.300 nan 0.000 0.589 32 G N 1.743 110.602 108.800 0.099 0.000 2.298 32 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.287 32 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.287 32 G C -0.080 174.831 174.900 0.019 0.000 1.075 32 G CA 0.276 45.397 45.100 0.034 0.000 0.960 32 G HN 0.498 nan 8.290 nan 0.000 0.502 33 V N -3.171 116.754 119.914 0.017 0.000 2.994 33 V HA 0.943 5.063 4.120 -0.000 0.000 0.318 33 V C -1.727 174.358 176.094 -0.016 0.000 1.085 33 V CA -2.939 59.363 62.300 0.004 0.000 0.998 33 V CB 1.679 33.515 31.823 0.023 0.000 1.063 33 V HN 0.097 nan 8.190 nan 0.000 0.447 34 P HA 0.237 nan 4.420 nan 0.000 0.266 34 P C 0.761 178.062 177.300 0.002 0.000 1.195 34 P CA 0.524 63.616 63.100 -0.014 0.000 0.768 34 P CB 0.807 32.493 31.700 -0.023 0.000 0.838 35 A N 3.469 126.293 122.820 0.007 0.000 2.024 35 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 35 A C 1.483 179.162 177.584 0.157 0.000 1.164 35 A CA 1.900 53.975 52.037 0.062 0.000 0.643 35 A CB -1.104 17.921 19.000 0.042 0.000 0.806 35 A HN 0.725 nan 8.150 nan 0.000 0.451 36 N N -0.357 118.370 118.700 0.044 0.000 2.314 36 N HA 0.022 4.762 4.740 -0.000 0.000 0.200 36 N C -0.166 175.302 175.510 -0.070 0.000 1.135 36 N CA 0.541 53.579 53.050 -0.020 0.000 0.835 36 N CB -0.355 38.103 38.487 -0.048 0.000 0.989 36 N HN 0.281 nan 8.380 nan 0.000 0.478 37 D N 0.926 121.329 120.400 0.005 0.000 2.713 37 D HA 0.067 4.707 4.640 -0.000 0.000 0.229 37 D C -0.720 175.638 176.300 0.096 0.000 1.136 37 D CA -0.224 53.790 54.000 0.024 0.000 1.010 37 D CB -0.250 40.566 40.800 0.028 0.000 1.084 37 D HN 0.204 nan 8.370 nan 0.000 0.495 38 R N 2.577 122.931 120.500 -0.243 0.000 2.371 38 R HA 0.343 4.683 4.340 -0.000 0.000 0.312 38 R C -1.518 174.414 176.300 -0.613 0.000 0.980 38 R CA -0.654 55.228 56.100 -0.363 0.000 0.867 38 R CB 0.362 30.308 30.300 -0.590 0.000 1.163 38 R HN 0.120 nan 8.270 nan 0.000 0.492 39 Y N 2.791 123.125 120.300 0.057 0.000 2.333 39 Y HA 0.330 4.880 4.550 -0.000 0.000 0.324 39 Y C -0.561 175.430 175.900 0.151 0.000 1.033 39 Y CA -0.674 57.502 58.100 0.126 0.000 1.224 39 Y CB 2.197 40.793 38.460 0.226 0.000 1.120 39 Y HN 0.407 nan 8.280 nan 0.000 0.457 40 Q N 1.762 121.685 119.800 0.205 0.000 2.315 40 Q HA 0.671 5.011 4.340 -0.000 0.000 0.273 40 Q C -0.898 175.230 176.000 0.213 0.000 1.053 40 Q CA -1.055 54.896 55.803 0.247 0.000 0.817 40 Q CB 3.272 32.160 28.738 0.250 0.000 1.326 40 Q HN 0.693 nan 8.270 nan 0.000 0.423 41 T N -2.160 112.547 114.554 0.256 0.000 2.906 41 T HA 0.807 5.157 4.350 -0.000 0.000 0.295 41 T C -0.834 174.016 174.700 0.250 0.000 1.075 41 T CA -0.697 61.517 62.100 0.190 0.000 1.005 41 T CB 1.582 70.531 68.868 0.134 0.000 1.136 41 T HN 0.274 nan 8.240 nan 0.000 0.498 42 V N 1.619 121.613 119.914 0.134 0.000 2.577 42 V HA 0.643 4.763 4.120 -0.000 0.000 0.303 42 V C -0.498 175.599 176.094 0.005 0.000 1.042 42 V CA -0.753 61.608 62.300 0.101 0.000 0.872 42 V CB 2.174 33.997 31.823 0.000 0.000 0.998 42 V HN 1.102 nan 8.190 nan 0.000 0.423 43 S N 4.410 120.095 115.700 -0.024 0.000 2.530 43 S HA 0.506 4.976 4.470 -0.000 0.000 0.322 43 S C -0.592 173.785 174.600 -0.372 0.000 1.085 43 S CA -0.656 57.440 58.200 -0.173 0.000 1.096 43 S CB 1.308 64.439 63.200 -0.115 0.000 0.988 43 S HN 0.740 nan 8.310 nan 0.000 0.466 44 Q N 2.580 122.051 119.800 -0.549 0.000 2.230 44 Q HA 0.418 4.758 4.340 -0.000 0.000 0.253 44 Q C -0.665 174.785 176.000 -0.917 0.000 0.919 44 Q CA -0.573 54.750 55.803 -0.800 0.000 0.908 44 Q CB 1.090 29.066 28.738 -1.270 0.000 1.245 44 Q HN 0.636 nan 8.270 nan 0.000 0.437 45 H N 1.077 119.955 119.070 -0.319 0.000 2.690 45 H HA 0.388 4.944 4.556 -0.000 0.000 0.368 45 H C -0.430 175.156 175.328 0.430 0.000 1.150 45 H CA -0.707 55.371 56.048 0.050 0.000 1.174 45 H CB 1.546 31.260 29.762 -0.080 0.000 1.684 45 H HN 0.467 nan 8.280 nan 0.000 0.538 46 R N 1.579 122.414 120.500 0.558 0.000 2.615 46 R HA 0.244 4.584 4.340 -0.000 0.000 0.270 46 R C -2.394 174.179 176.300 0.455 0.000 1.081 46 R CA -1.631 54.746 56.100 0.462 0.000 1.154 46 R CB -0.339 30.129 30.300 0.279 0.000 1.063 46 R HN 0.294 nan 8.270 nan 0.000 0.519 47 P HA -0.057 nan 4.420 nan 0.000 0.265 47 P C 0.589 177.982 177.300 0.154 0.000 1.187 47 P CA 1.159 64.269 63.100 0.016 0.000 0.766 47 P CB 0.630 32.282 31.700 -0.079 0.000 0.820 48 G N 2.362 111.270 108.800 0.181 0.000 2.313 48 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.215 48 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.215 48 G C 0.932 175.942 174.900 0.182 0.000 1.023 48 G CA -0.098 45.091 45.100 0.149 0.000 0.626 48 G HN 0.542 nan 8.290 nan 0.000 0.503 49 E N 0.218 120.580 120.200 0.270 0.000 2.474 49 E HA 0.350 4.700 4.350 -0.000 0.000 0.194 49 E C 0.744 177.301 176.600 -0.072 0.000 1.041 49 E CA 0.282 56.767 56.400 0.141 0.000 0.874 49 E CB 0.102 29.953 29.700 0.251 0.000 0.914 49 E HN 0.518 nan 8.360 nan 0.000 0.498 50 M N 0.923 120.530 119.600 0.012 0.000 2.457 50 M HA 0.381 4.861 4.480 -0.000 0.000 0.300 50 M C -1.088 175.268 176.300 0.093 0.000 1.141 50 M CA -0.829 54.398 55.300 -0.122 0.000 0.901 50 M CB 2.948 35.270 32.600 -0.463 0.000 1.687 50 M HN -0.327 nan 8.290 nan 0.000 0.449 51 V N 4.634 124.565 119.914 0.028 0.000 2.409 51 V HA 0.525 4.645 4.120 -0.000 0.000 0.290 51 V C -0.811 175.301 176.094 0.030 0.000 1.017 51 V CA -0.456 61.879 62.300 0.058 0.000 0.841 51 V CB 1.757 33.605 31.823 0.042 0.000 1.003 51 V HN 0.728 nan 8.190 nan 0.000 0.426 52 L N 5.110 126.366 121.223 0.054 0.000 2.442 52 L HA 0.548 4.888 4.340 -0.000 0.000 0.261 52 L C 0.343 177.244 176.870 0.053 0.000 1.000 52 L CA -0.165 54.699 54.840 0.038 0.000 0.882 52 L CB 1.685 43.764 42.059 0.033 0.000 1.207 52 L HN 0.610 nan 8.230 nan 0.000 0.443 53 E N 1.455 121.677 120.200 0.036 0.000 4.111 53 E HA 0.213 4.563 4.350 -0.000 0.000 0.312 53 E C -0.333 176.286 176.600 0.032 0.000 1.208 53 E CA -0.329 56.089 56.400 0.031 0.000 1.785 53 E CB 0.757 30.465 29.700 0.013 0.000 1.660 53 E HN 0.624 nan 8.360 nan 0.000 0.734 54 D N -1.687 118.708 120.400 -0.008 0.000 2.602 54 D HA 0.029 4.669 4.640 -0.000 0.000 0.265 54 D C -0.482 175.740 176.300 -0.129 0.000 1.454 54 D CA -0.022 53.949 54.000 -0.050 0.000 0.795 54 D CB -0.123 40.617 40.800 -0.099 0.000 1.140 54 D HN 0.356 nan 8.370 nan 0.000 0.486 55 T N 0.480 114.988 114.554 -0.077 0.000 3.935 55 T HA -0.109 4.241 4.350 -0.000 0.000 0.346 55 T C 1.368 176.000 174.700 -0.113 0.000 0.758 55 T CA 1.445 63.496 62.100 -0.080 0.000 1.874 55 T CB -1.997 66.831 68.868 -0.068 0.000 1.875 55 T HN 1.261 nan 8.240 nan 0.000 0.802 56 G N -0.343 108.383 108.800 -0.122 0.000 2.153 56 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.252 56 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.252 56 G C 0.651 175.440 174.900 -0.186 0.000 0.994 56 G CA 0.406 45.433 45.100 -0.122 0.000 0.698 56 G HN 0.675 nan 8.290 nan 0.000 0.521 57 L N 0.017 121.039 121.223 -0.335 0.000 2.554 57 L HA 0.363 4.703 4.340 -0.000 0.000 0.226 57 L C 2.211 178.794 176.870 -0.479 0.000 1.137 57 L CA 0.875 55.411 54.840 -0.507 0.000 0.863 57 L CB -0.076 41.413 42.059 -0.950 0.000 0.985 57 L HN 1.019 nan 8.230 nan 0.000 0.451 58 G N -1.241 107.374 108.800 -0.308 0.000 2.147 58 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 58 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 58 G C -0.166 174.764 174.900 0.049 0.000 1.005 58 G CA -0.455 44.581 45.100 -0.106 0.000 0.713 58 G HN 0.137 nan 8.290 nan 0.000 0.515 59 Y N 0.261 120.560 120.300 -0.001 0.000 2.319 59 Y HA 0.524 5.074 4.550 -0.000 0.000 0.328 59 Y C 1.181 177.084 175.900 0.005 0.000 1.133 59 Y CA -1.136 56.965 58.100 0.001 0.000 1.265 59 Y CB 1.119 39.578 38.460 -0.002 0.000 1.218 59 Y HN 0.285 nan 8.280 nan 0.000 0.508 60 G N 4.930 113.837 108.800 0.178 0.000 2.475 60 G HA2 0.455 4.415 3.960 -0.000 0.000 0.322 60 G HA3 0.455 4.415 3.960 -0.000 0.000 0.322 60 G C -0.078 174.872 174.900 0.083 0.000 1.044 60 G CA -0.879 44.280 45.100 0.099 0.000 1.047 60 G HN 0.501 nan 8.290 nan 0.000 0.436 61 R N 1.229 121.781 120.500 0.086 0.000 2.596 61 R HA 0.747 5.087 4.340 -0.000 0.000 0.267 61 R C 0.076 176.418 176.300 0.070 0.000 1.026 61 R CA -0.573 55.576 56.100 0.082 0.000 1.087 61 R CB 1.547 31.907 30.300 0.100 0.000 1.132 61 R HN 0.595 nan 8.270 nan 0.000 0.531 62 S N -1.239 114.508 115.700 0.079 0.000 2.840 62 S HA 0.131 4.601 4.470 -0.000 0.000 0.307 62 S C 0.718 175.379 174.600 0.101 0.000 1.180 62 S CA -0.312 57.926 58.200 0.064 0.000 0.846 62 S CB 1.172 64.399 63.200 0.046 0.000 1.233 62 S HN 0.609 nan 8.310 nan 0.000 0.548 63 S N -0.029 115.703 115.700 0.052 0.000 2.515 63 S HA 0.112 4.582 4.470 -0.000 0.000 0.231 63 S C 1.688 176.423 174.600 0.225 0.000 0.987 63 S CA 0.559 58.791 58.200 0.053 0.000 0.936 63 S CB -0.887 62.253 63.200 -0.099 0.000 0.766 63 S HN 1.255 nan 8.310 nan 0.000 0.528 64 A N 1.091 124.001 122.820 0.150 0.000 2.209 64 A HA 0.330 4.650 4.320 -0.000 0.000 0.212 64 A C 1.034 178.702 177.584 0.139 0.000 1.158 64 A CA 0.171 52.287 52.037 0.132 0.000 0.742 64 A CB -0.751 18.292 19.000 0.072 0.000 0.790 64 A HN 0.506 nan 8.150 nan 0.000 0.472 65 V N 0.855 120.873 119.914 0.174 0.000 2.790 65 V HA 0.089 4.209 4.120 -0.000 0.000 0.304 65 V C -0.247 175.892 176.094 0.076 0.000 1.142 65 V CA 0.844 63.217 62.300 0.121 0.000 1.282 65 V CB 0.820 32.728 31.823 0.141 0.000 0.877 65 V HN 0.196 nan 8.190 nan 0.000 0.504 66 V N 7.723 127.672 119.914 0.058 0.000 2.483 66 V HA 0.409 4.529 4.120 -0.000 0.000 0.297 66 V C -0.354 175.775 176.094 0.058 0.000 1.027 66 V CA -0.656 61.695 62.300 0.084 0.000 0.855 66 V CB 1.540 33.450 31.823 0.144 0.000 0.995 66 V HN 0.789 nan 8.190 nan 0.000 0.424 67 L N 6.618 127.863 121.223 0.035 0.000 2.280 67 L HA 0.700 5.040 4.340 -0.000 0.000 0.287 67 L C -0.849 176.013 176.870 -0.012 0.000 1.023 67 L CA -0.182 54.657 54.840 -0.003 0.000 0.819 67 L CB 1.306 43.335 42.059 -0.050 0.000 1.212 67 L HN 0.642 nan 8.230 nan 0.000 0.420 68 L N 5.322 126.509 121.223 -0.059 0.000 2.296 68 L HA 0.736 5.076 4.340 -0.000 0.000 0.286 68 L C -0.279 176.526 176.870 -0.110 0.000 1.023 68 L CA 0.145 54.859 54.840 -0.211 0.000 0.812 68 L CB 1.720 43.627 42.059 -0.253 0.000 1.223 68 L HN 0.806 nan 8.230 nan 0.000 0.421 69 T N 2.423 116.900 114.554 -0.128 0.000 2.797 69 T HA 0.751 5.101 4.350 -0.000 0.000 0.279 69 T C -0.457 174.231 174.700 -0.020 0.000 0.991 69 T CA -0.731 61.347 62.100 -0.037 0.000 0.979 69 T CB 1.365 70.222 68.868 -0.019 0.000 0.943 69 T HN 0.379 nan 8.240 nan 0.000 0.444 70 V N 4.201 124.150 119.914 0.058 0.000 2.495 70 V HA 0.510 4.630 4.120 -0.000 0.000 0.298 70 V C -0.150 176.019 176.094 0.126 0.000 1.031 70 V CA -0.969 61.393 62.300 0.104 0.000 0.871 70 V CB 1.506 33.423 31.823 0.156 0.000 0.988 70 V HN 0.889 nan 8.190 nan 0.000 0.432 71 I N 3.635 124.309 120.570 0.173 0.000 2.378 71 I HA 0.640 4.810 4.170 -0.000 0.000 0.291 71 I C -0.054 176.298 176.117 0.392 0.000 0.992 71 I CA 0.036 61.457 61.300 0.200 0.000 1.154 71 I CB 1.815 39.873 38.000 0.098 0.000 1.315 71 I HN 0.663 nan 8.210 nan 0.000 0.448 72 S N 5.948 121.847 115.700 0.332 0.000 2.537 72 S HA 0.516 4.986 4.470 -0.000 0.000 0.270 72 S C -0.498 174.244 174.600 0.238 0.000 1.142 72 S CA -0.872 57.512 58.200 0.307 0.000 0.870 72 S CB 1.511 64.757 63.200 0.076 0.000 1.112 72 S HN 0.579 nan 8.310 nan 0.000 0.466 73 R N 1.890 122.506 120.500 0.194 0.000 2.811 73 R HA 0.195 4.535 4.340 -0.000 0.000 0.265 73 R C -2.446 173.787 176.300 -0.112 0.000 1.026 73 R CA -0.988 55.123 56.100 0.020 0.000 1.142 73 R CB -0.394 29.810 30.300 -0.160 0.000 1.027 73 R HN 0.424 nan 8.270 nan 0.000 0.465 74 P HA 0.040 nan 4.420 nan 0.000 0.267 74 P C -0.717 176.457 177.300 -0.211 0.000 1.205 74 P CA 0.505 63.528 63.100 -0.127 0.000 0.765 74 P CB 0.659 32.305 31.700 -0.090 0.000 0.828 75 R N 1.437 121.785 120.500 -0.254 0.000 2.778 75 R HA 0.451 4.791 4.340 -0.000 0.000 0.277 75 R C 0.319 176.510 176.300 -0.182 0.000 0.977 75 R CA -0.783 55.117 56.100 -0.332 0.000 0.950 75 R CB 1.328 31.247 30.300 -0.636 0.000 1.165 75 R HN 0.512 nan 8.270 nan 0.000 0.474 76 S N -0.339 115.277 115.700 -0.141 0.000 2.576 76 S HA -0.053 4.417 4.470 -0.000 0.000 0.272 76 S C 1.165 175.741 174.600 -0.041 0.000 1.352 76 S CA -0.238 57.919 58.200 -0.071 0.000 1.021 76 S CB 1.028 64.198 63.200 -0.051 0.000 0.887 76 S HN 0.742 nan 8.310 nan 0.000 0.542 77 E N 1.013 121.207 120.200 -0.011 0.000 2.085 77 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 77 E C 1.619 178.231 176.600 0.020 0.000 0.994 77 E CA 1.765 58.176 56.400 0.018 0.000 0.801 77 E CB -0.224 29.493 29.700 0.028 0.000 0.743 77 E HN 0.846 nan 8.360 nan 0.000 0.453 78 E N 0.506 120.714 120.200 0.013 0.000 2.058 78 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 78 E C 2.177 178.793 176.600 0.027 0.000 0.997 78 E CA 1.616 58.027 56.400 0.019 0.000 0.801 78 E CB -0.094 29.614 29.700 0.013 0.000 0.746 78 E HN 0.339 nan 8.360 nan 0.000 0.450 79 Q N 0.379 120.197 119.800 0.031 0.000 2.050 79 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 79 Q C 2.093 178.190 176.000 0.160 0.000 0.980 79 Q CA 1.428 57.294 55.803 0.105 0.000 0.840 79 Q CB -0.094 28.687 28.738 0.072 0.000 0.898 79 Q HN 0.163 nan 8.270 nan 0.000 0.424 80 K N -0.051 120.385 120.400 0.059 0.000 2.026 80 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 80 K C 2.104 178.435 176.600 -0.449 0.000 1.048 80 K CA 1.435 57.655 56.287 -0.111 0.000 0.929 80 K CB -0.232 32.228 32.500 -0.067 0.000 0.713 80 K HN 0.005 nan 8.250 nan 0.000 0.439 81 V N 1.251 121.076 119.914 -0.148 0.000 2.324 81 V HA -0.361 3.759 4.120 -0.000 0.000 0.250 81 V C 2.500 178.570 176.094 -0.040 0.000 1.060 81 V CA 1.779 64.066 62.300 -0.021 0.000 1.042 81 V CB -0.461 31.403 31.823 0.067 0.000 0.650 81 V HN 0.563 nan 8.190 nan 0.000 0.450 82 C N -0.402 118.885 119.300 -0.023 0.000 2.413 82 C HA -0.219 4.241 4.460 -0.000 0.000 0.277 82 C C 2.585 177.567 174.990 -0.013 0.000 1.228 82 C CA 1.344 60.365 59.018 0.004 0.000 1.731 82 C CB -1.157 26.608 27.740 0.041 0.000 2.042 82 C HN 0.649 nan 8.230 nan 0.000 0.468 83 F N 0.925 120.742 119.950 -0.223 0.000 2.091 83 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 83 F C 1.995 177.703 175.800 -0.153 0.000 1.103 83 F CA 2.083 59.910 58.000 -0.288 0.000 1.228 83 F CB -1.166 37.567 39.000 -0.444 0.000 0.984 83 F HN 0.366 nan 8.300 nan 0.000 0.477 84 Y N 0.674 120.878 120.300 -0.161 0.000 2.165 84 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 84 Y C 2.475 178.224 175.900 -0.253 0.000 1.155 84 Y CA 1.517 59.439 58.100 -0.297 0.000 1.164 84 Y CB -1.411 36.990 38.460 -0.098 0.000 0.978 84 Y HN 0.077 nan 8.280 nan 0.000 0.513 85 K N 0.037 120.429 120.400 -0.013 0.000 2.026 85 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 85 K C 2.059 178.611 176.600 -0.080 0.000 1.048 85 K CA 1.429 57.697 56.287 -0.033 0.000 0.929 85 K CB -0.447 32.050 32.500 -0.006 0.000 0.713 85 K HN 0.240 nan 8.250 nan 0.000 0.439 86 L N 0.655 121.816 121.223 -0.104 0.000 2.083 86 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 86 L C 2.436 179.217 176.870 -0.148 0.000 1.083 86 L CA 0.629 55.411 54.840 -0.096 0.000 0.752 86 L CB -0.486 41.541 42.059 -0.054 0.000 0.899 86 L HN 0.213 nan 8.230 nan 0.000 0.433 87 L N 0.215 121.256 121.223 -0.304 0.000 2.005 87 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 87 L C 2.726 179.500 176.870 -0.160 0.000 1.072 87 L CA 2.484 57.130 54.840 -0.324 0.000 0.744 87 L CB -0.717 40.935 42.059 -0.678 0.000 0.895 87 L HN 0.367 nan 8.230 nan 0.000 0.433 88 T N -3.682 110.786 114.554 -0.144 0.000 2.951 88 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 88 T C 1.954 176.614 174.700 -0.067 0.000 1.073 88 T CA 0.682 62.726 62.100 -0.092 0.000 1.134 88 T CB -1.329 67.482 68.868 -0.094 0.000 0.884 88 T HN 0.399 nan 8.240 nan 0.000 0.479 89 G N 1.517 110.277 108.800 -0.065 0.000 2.421 89 G HA2 0.018 3.978 3.960 -0.000 0.000 0.216 89 G HA3 0.018 3.978 3.960 -0.000 0.000 0.216 89 G C 1.911 176.789 174.900 -0.036 0.000 1.171 89 G CA 0.839 45.912 45.100 -0.045 0.000 0.775 89 G HN 0.720 nan 8.290 nan 0.000 0.543 90 A N 0.134 122.931 122.820 -0.038 0.000 1.898 90 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 90 A C 2.344 179.917 177.584 -0.018 0.000 1.181 90 A CA 1.314 53.337 52.037 -0.023 0.000 0.620 90 A CB -0.347 18.643 19.000 -0.015 0.000 0.819 90 A HN 0.290 nan 8.150 nan 0.000 0.442 91 L N -0.297 120.913 121.223 -0.022 0.000 2.141 91 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 91 L C 2.383 179.243 176.870 -0.017 0.000 1.094 91 L CA 2.123 56.955 54.840 -0.014 0.000 0.763 91 L CB -0.567 41.488 42.059 -0.006 0.000 0.908 91 L HN 0.633 nan 8.230 nan 0.000 0.437 92 E N -0.093 120.094 120.200 -0.023 0.000 2.028 92 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 92 E C 2.354 178.945 176.600 -0.015 0.000 0.984 92 E CA 1.302 57.690 56.400 -0.020 0.000 0.800 92 E CB -0.067 29.617 29.700 -0.025 0.000 0.758 92 E HN 0.269 nan 8.360 nan 0.000 0.448 93 R N -0.022 120.469 120.500 -0.016 0.000 2.075 93 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 93 R C 1.503 177.797 176.300 -0.010 0.000 1.126 93 R CA 1.572 57.665 56.100 -0.012 0.000 0.963 93 R CB -0.166 30.127 30.300 -0.012 0.000 0.858 93 R HN 0.297 nan 8.270 nan 0.000 0.435 94 D N -1.101 119.293 120.400 -0.011 0.000 2.305 94 D HA 0.007 4.647 4.640 -0.000 0.000 0.206 94 D C 1.172 177.464 176.300 -0.012 0.000 0.974 94 D CA 0.676 54.669 54.000 -0.011 0.000 0.871 94 D CB 0.286 41.080 40.800 -0.010 0.000 0.947 94 D HN 0.241 nan 8.370 nan 0.000 0.516 95 C N -1.136 118.156 119.300 -0.013 0.000 3.559 95 C HA 0.512 4.972 4.460 -0.000 0.000 0.314 95 C C 1.631 176.617 174.990 -0.007 0.000 1.419 95 C CA -0.055 58.955 59.018 -0.012 0.000 1.775 95 C CB 0.139 27.869 27.740 -0.017 0.000 2.430 95 C HN 0.419 nan 8.230 nan 0.000 0.686 96 G N 1.877 110.673 108.800 -0.006 0.000 2.160 96 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.251 96 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.251 96 G C -0.182 174.717 174.900 -0.001 0.000 1.008 96 G CA 0.067 45.164 45.100 -0.004 0.000 0.724 96 G HN 0.598 nan 8.290 nan 0.000 0.514 97 I N 1.494 122.062 120.570 -0.003 0.000 2.315 97 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 97 I C 1.138 177.249 176.117 -0.011 0.000 1.006 97 I CA -0.424 60.876 61.300 0.000 0.000 1.265 97 I CB 1.625 39.629 38.000 0.005 0.000 1.387 97 I HN 0.181 nan 8.210 nan 0.000 0.475 98 S N 7.489 123.183 115.700 -0.010 0.000 2.558 98 S HA 0.111 4.581 4.470 -0.000 0.000 0.288 98 S C -1.421 173.150 174.600 -0.049 0.000 1.318 98 S CA -0.877 57.308 58.200 -0.025 0.000 1.056 98 S CB 0.778 63.968 63.200 -0.016 0.000 0.853 98 S HN 0.392 nan 8.310 nan 0.000 0.505 99 P HA -0.061 nan 4.420 nan 0.000 0.219 99 P C 0.459 177.646 177.300 -0.188 0.000 1.146 99 P CA 0.990 64.020 63.100 -0.117 0.000 0.808 99 P CB 0.030 31.660 31.700 -0.115 0.000 0.779 100 D N -1.252 119.044 120.400 -0.173 0.000 2.309 100 D HA -0.106 4.534 4.640 -0.000 0.000 0.212 100 D C 0.879 177.114 176.300 -0.107 0.000 0.968 100 D CA 1.071 54.945 54.000 -0.210 0.000 0.882 100 D CB -0.503 40.256 40.800 -0.069 0.000 0.918 100 D HN 0.123 nan 8.370 nan 0.000 0.503 101 D N -0.269 120.095 120.400 -0.061 0.000 2.463 101 D HA 0.099 4.739 4.640 -0.000 0.000 0.224 101 D C -0.759 175.535 176.300 -0.010 0.000 1.174 101 D CA 0.036 54.033 54.000 -0.005 0.000 0.829 101 D CB 0.777 41.590 40.800 0.021 0.000 0.993 101 D HN -0.079 nan 8.370 nan 0.000 0.497 102 V N 1.565 121.446 119.914 -0.055 0.000 2.531 102 V HA 0.483 4.603 4.120 -0.000 0.000 0.301 102 V C 0.013 176.066 176.094 -0.067 0.000 1.034 102 V CA -0.680 61.593 62.300 -0.045 0.000 0.865 102 V CB 2.436 34.223 31.823 -0.060 0.000 0.995 102 V HN -0.091 nan 8.190 nan 0.000 0.424 103 I N 4.637 125.182 120.570 -0.041 0.000 2.582 103 I HA 0.666 4.836 4.170 -0.000 0.000 0.292 103 I C -1.016 175.065 176.117 -0.060 0.000 1.066 103 I CA -0.898 60.368 61.300 -0.056 0.000 1.053 103 I CB 2.465 40.450 38.000 -0.026 0.000 1.241 103 I HN 0.290 nan 8.210 nan 0.000 0.421 104 V N 4.278 124.131 119.914 -0.102 0.000 2.638 104 V HA 0.795 4.915 4.120 -0.000 0.000 0.306 104 V C -0.329 175.736 176.094 -0.048 0.000 1.052 104 V CA -0.599 61.672 62.300 -0.047 0.000 0.885 104 V CB 1.751 33.581 31.823 0.012 0.000 0.999 104 V HN 0.810 nan 8.190 nan 0.000 0.424 105 A N 5.012 127.843 122.820 0.019 0.000 2.330 105 A HA 0.883 5.203 4.320 -0.000 0.000 0.313 105 A C -1.152 176.492 177.584 0.099 0.000 1.124 105 A CA -0.477 51.584 52.037 0.039 0.000 0.774 105 A CB 1.239 20.245 19.000 0.011 0.000 1.198 105 A HN 0.831 nan 8.150 nan 0.000 0.465 106 L N 2.993 124.299 121.223 0.139 0.000 2.329 106 L HA 0.731 5.071 4.340 -0.000 0.000 0.279 106 L C -1.029 175.901 176.870 0.100 0.000 1.014 106 L CA -0.736 54.200 54.840 0.160 0.000 0.814 106 L CB 1.949 44.154 42.059 0.243 0.000 1.257 106 L HN 0.492 nan 8.230 nan 0.000 0.424 107 V N 3.147 123.110 119.914 0.081 0.000 2.735 107 V HA 0.428 4.548 4.120 -0.000 0.000 0.310 107 V C -0.669 175.455 176.094 0.051 0.000 1.061 107 V CA -0.778 61.551 62.300 0.049 0.000 0.913 107 V CB 2.229 34.065 31.823 0.022 0.000 1.005 107 V HN 0.711 nan 8.190 nan 0.000 0.428 108 E N 2.947 123.166 120.200 0.031 0.000 2.202 108 E HA 0.531 4.881 4.350 -0.000 0.000 0.272 108 E C -0.801 175.808 176.600 0.016 0.000 0.951 108 E CA -0.630 55.790 56.400 0.033 0.000 0.813 108 E CB 1.973 31.680 29.700 0.011 0.000 1.151 108 E HN 0.847 nan 8.360 nan 0.000 0.398 109 N N -0.091 118.637 118.700 0.046 0.000 3.455 109 N HA 0.380 5.120 4.740 -0.000 0.000 0.358 109 N C -0.937 174.606 175.510 0.056 0.000 1.580 109 N CA -0.641 52.413 53.050 0.007 0.000 0.692 109 N CB 0.536 38.961 38.487 -0.103 0.000 1.978 109 N HN 0.413 nan 8.380 nan 0.000 0.651 110 S N -2.116 113.621 115.700 0.060 0.000 2.811 110 S HA 0.432 4.902 4.470 -0.000 0.000 0.311 110 S C -0.190 174.511 174.600 0.169 0.000 1.152 110 S CA -0.504 57.738 58.200 0.070 0.000 0.864 110 S CB 1.209 64.425 63.200 0.027 0.000 1.226 110 S HN 0.346 nan 8.310 nan 0.000 0.541 111 D N 1.136 121.597 120.400 0.102 0.000 2.182 111 D HA 0.026 4.666 4.640 -0.000 0.000 0.201 111 D C 1.880 178.374 176.300 0.323 0.000 0.986 111 D CA 1.795 55.907 54.000 0.187 0.000 0.847 111 D CB -0.612 40.246 40.800 0.098 0.000 0.942 111 D HN 0.699 nan 8.370 nan 0.000 0.467 112 A N 0.221 123.145 122.820 0.173 0.000 2.235 112 A HA -0.069 4.251 4.320 -0.000 0.000 0.208 112 A C 0.922 178.551 177.584 0.076 0.000 1.172 112 A CA 0.729 52.839 52.037 0.121 0.000 0.786 112 A CB 0.123 19.156 19.000 0.054 0.000 0.804 112 A HN -0.036 nan 8.150 nan 0.000 0.479 113 D N -1.849 118.596 120.400 0.075 0.000 2.424 113 D HA 0.199 4.839 4.640 -0.000 0.000 0.220 113 D C -0.877 175.140 176.300 -0.473 0.000 1.150 113 D CA 0.201 54.082 54.000 -0.198 0.000 0.831 113 D CB 0.072 40.707 40.800 -0.275 0.000 0.981 113 D HN 0.569 nan 8.370 nan 0.000 0.500 114 W N 0.119 121.375 121.300 -0.074 0.000 3.022 114 W HA 0.412 5.072 4.660 -0.000 0.000 0.335 114 W C -0.236 176.030 176.519 -0.421 0.000 1.133 114 W CA -0.873 56.274 57.345 -0.331 0.000 1.219 114 W CB 1.759 31.015 29.460 -0.341 0.000 1.409 114 W HN -0.398 nan 8.180 nan 0.000 0.507 115 S N 2.504 118.014 115.700 -0.317 0.000 2.789 115 S HA 0.373 4.843 4.470 -0.000 0.000 0.286 115 S C -0.208 174.181 174.600 -0.352 0.000 1.153 115 S CA -0.550 57.489 58.200 -0.268 0.000 1.084 115 S CB 0.099 63.224 63.200 -0.125 0.000 1.036 115 S HN 0.371 nan 8.310 nan 0.000 0.484 116 F N 3.346 123.280 119.950 -0.025 0.000 2.569 116 F HA 0.452 4.979 4.527 -0.000 0.000 0.295 116 F C 1.660 177.470 175.800 0.017 0.000 1.115 116 F CA 0.740 58.722 58.000 -0.030 0.000 1.450 116 F CB 0.443 39.387 39.000 -0.094 0.000 1.107 116 F HN 0.738 nan 8.300 nan 0.000 0.563 117 G N -1.644 107.236 108.800 0.133 0.000 2.368 117 G HA2 0.361 4.321 3.960 -0.000 0.000 0.293 117 G HA3 0.361 4.321 3.960 -0.000 0.000 0.293 117 G C -0.294 174.635 174.900 0.049 0.000 1.467 117 G CA -0.993 44.160 45.100 0.088 0.000 0.804 117 G HN -0.073 nan 8.290 nan 0.000 0.535 118 R N -0.920 119.602 120.500 0.036 0.000 3.847 118 R HA -0.250 4.090 4.340 -0.000 0.000 0.304 118 R C 1.511 177.818 176.300 0.013 0.000 1.203 118 R CA 1.655 57.768 56.100 0.023 0.000 0.835 118 R CB -1.602 28.712 30.300 0.022 0.000 1.253 118 R HN 2.614 nan 8.270 nan 0.000 0.516 119 G N 0.171 108.974 108.800 0.006 0.000 2.155 119 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.257 119 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.257 119 G C 0.116 175.013 174.900 -0.005 0.000 0.983 119 G CA 0.804 45.901 45.100 -0.004 0.000 0.676 119 G HN 0.445 nan 8.290 nan 0.000 0.528 120 R N -0.069 120.431 120.500 0.001 0.000 2.428 120 R HA 0.656 4.996 4.340 -0.000 0.000 0.294 120 R C 0.281 176.578 176.300 -0.004 0.000 1.000 120 R CA -0.033 56.069 56.100 0.004 0.000 0.960 120 R CB 1.433 31.739 30.300 0.011 0.000 1.076 120 R HN 0.444 nan 8.270 nan 0.000 0.475 121 A N 2.611 125.435 122.820 0.006 0.000 2.650 121 A HA 0.163 4.483 4.320 -0.000 0.000 0.320 121 A C 0.427 178.023 177.584 0.020 0.000 1.466 121 A CA -0.508 51.541 52.037 0.019 0.000 1.099 121 A CB 0.110 19.140 19.000 0.050 0.000 1.136 121 A HN 0.839 nan 8.150 nan 0.000 0.532 122 E N 1.464 121.636 120.200 -0.048 0.000 2.153 122 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 122 E C 0.525 177.077 176.600 -0.079 0.000 0.988 122 E CA 1.471 57.815 56.400 -0.094 0.000 0.811 122 E CB -0.278 29.338 29.700 -0.139 0.000 0.746 122 E HN 0.811 nan 8.360 nan 0.000 0.466 123 F N 0.089 120.119 119.950 0.133 0.000 2.293 123 F HA -0.046 4.481 4.527 -0.000 0.000 0.300 123 F C 1.795 177.633 175.800 0.063 0.000 1.086 123 F CA 0.742 58.795 58.000 0.088 0.000 1.375 123 F CB -0.311 38.752 39.000 0.104 0.000 1.045 123 F HN 0.013 nan 8.300 nan 0.000 0.516 124 L N -0.609 120.745 121.223 0.218 0.000 2.209 124 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 124 L C 2.498 179.420 176.870 0.088 0.000 1.094 124 L CA 1.589 56.509 54.840 0.134 0.000 0.790 124 L CB -0.988 41.134 42.059 0.105 0.000 0.932 124 L HN 0.231 nan 8.230 nan 0.000 0.447 125 T N -3.786 110.810 114.554 0.069 0.000 3.043 125 T HA 0.099 4.449 4.350 -0.000 0.000 0.263 125 T C 1.509 176.236 174.700 0.045 0.000 1.094 125 T CA 0.764 62.891 62.100 0.045 0.000 1.127 125 T CB 0.364 69.248 68.868 0.027 0.000 0.905 125 T HN 0.452 nan 8.240 nan 0.000 0.490 126 G N 1.150 109.987 108.800 0.062 0.000 2.157 126 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.239 126 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.239 126 G C 0.544 175.466 174.900 0.037 0.000 0.982 126 G CA 0.295 45.431 45.100 0.059 0.000 0.650 126 G HN 0.511 nan 8.290 nan 0.000 0.527 127 D N -0.078 120.331 120.400 0.015 0.000 2.219 127 D HA 0.039 4.679 4.640 -0.000 0.000 0.205 127 D C 1.270 177.554 176.300 -0.027 0.000 0.970 127 D CA 0.949 54.943 54.000 -0.010 0.000 0.851 127 D CB 0.384 41.170 40.800 -0.023 0.000 0.943 127 D HN 0.446 nan 8.370 nan 0.000 0.488 128 L N 0.294 121.501 121.223 -0.027 0.000 2.370 128 L HA 0.342 4.682 4.340 -0.000 0.000 0.266 128 L C 0.069 177.063 176.870 0.207 0.000 1.002 128 L CA -0.834 54.016 54.840 0.017 0.000 0.818 128 L CB 2.919 44.870 42.059 -0.181 0.000 1.325 128 L HN -0.329 nan 8.230 nan 0.000 0.418 129 V N 0.000 120.031 119.914 0.195 0.000 2.409 129 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 129 V CA 0.000 62.406 62.300 0.176 0.000 1.235 129 V CB 0.000 31.867 31.823 0.074 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556