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 2vwe_1_J DATA FIRST_RESID 1 DATA SEQUENCE EIQMTQTTSS LSASLGDRVT IScRASQDIS NFLNWYQQKP DGTVKLLIYY DATA SEQUENCE TSTLHSGVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ GKTLPPTFGG DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KEINVKWKID DATA SEQUENCE GSERQNGVLD SWTEQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.582 176.600 -0.029 0.000 1.382 1 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 2 I N 3.726 124.271 120.570 -0.042 0.000 2.312 2 I HA 0.145 4.321 4.170 0.009 0.000 0.291 2 I C 0.495 176.591 176.117 -0.035 0.000 1.031 2 I CA -0.268 61.007 61.300 -0.042 0.000 1.293 2 I CB 1.283 39.248 38.000 -0.059 0.000 1.403 2 I HN 0.452 nan 8.210 nan 0.000 0.484 3 Q N 6.372 126.161 119.800 -0.019 0.000 2.409 3 Q HA 0.114 4.459 4.340 0.009 0.000 0.240 3 Q C -0.326 175.668 176.000 -0.009 0.000 1.226 3 Q CA -0.494 55.304 55.803 -0.007 0.000 0.895 3 Q CB 0.375 29.115 28.738 0.003 0.000 1.491 3 Q HN 0.505 nan 8.270 nan 0.000 0.509 4 M N 3.091 122.681 119.600 -0.017 0.000 2.194 4 M HA 0.127 4.612 4.480 0.009 0.000 0.347 4 M C -0.957 175.350 176.300 0.011 0.000 1.439 4 M CA 0.664 55.949 55.300 -0.025 0.000 1.131 4 M CB 0.968 33.531 32.600 -0.062 0.000 1.733 4 M HN 0.291 nan 8.290 nan 0.000 0.467 5 T N 5.408 119.972 114.554 0.016 0.000 2.792 5 T HA 0.443 4.799 4.350 0.009 0.000 0.280 5 T C -0.663 174.069 174.700 0.053 0.000 0.990 5 T CA -0.711 61.411 62.100 0.038 0.000 0.960 5 T CB 1.023 69.912 68.868 0.034 0.000 0.939 5 T HN 0.582 nan 8.240 nan 0.000 0.439 6 Q N 1.570 121.410 119.800 0.067 0.000 2.348 6 Q HA 0.293 4.638 4.340 0.009 0.000 0.265 6 Q C 1.147 177.190 176.000 0.071 0.000 0.998 6 Q CA -0.513 55.342 55.803 0.087 0.000 0.831 6 Q CB 1.473 30.271 28.738 0.102 0.000 1.251 6 Q HN 0.919 nan 8.270 nan 0.000 0.456 7 T N -1.980 112.616 114.554 0.071 0.000 2.904 7 T HA -0.071 4.284 4.350 0.009 0.000 0.267 7 T C 1.016 175.745 174.700 0.047 0.000 1.059 7 T CA 0.954 63.086 62.100 0.053 0.000 1.137 7 T CB -0.114 68.784 68.868 0.050 0.000 0.879 7 T HN 0.610 nan 8.240 nan 0.000 0.467 8 T N -0.201 114.386 114.554 0.056 0.000 2.855 8 T HA 0.688 5.044 4.350 0.009 0.000 0.281 8 T C 0.788 175.515 174.700 0.046 0.000 1.007 8 T CA -0.235 61.893 62.100 0.047 0.000 1.009 8 T CB 2.220 71.115 68.868 0.046 0.000 0.983 8 T HN 0.247 nan 8.240 nan 0.000 0.455 9 S N 0.760 116.480 115.700 0.033 0.000 3.056 9 S HA 0.213 4.688 4.470 0.009 0.000 0.255 9 S C 0.898 175.515 174.600 0.028 0.000 1.079 9 S CA 0.100 58.314 58.200 0.024 0.000 0.810 9 S CB -0.576 62.632 63.200 0.012 0.000 0.810 9 S HN 1.032 nan 8.310 nan 0.000 0.477 10 S N 2.502 118.215 115.700 0.022 0.000 2.448 10 S HA 0.685 5.161 4.470 0.009 0.000 0.279 10 S C -0.783 173.839 174.600 0.036 0.000 1.195 10 S CA -0.537 57.676 58.200 0.023 0.000 1.051 10 S CB 0.675 63.877 63.200 0.004 0.000 0.948 10 S HN 0.508 nan 8.310 nan 0.000 0.493 11 L N 2.678 123.934 121.223 0.055 0.000 2.470 11 L HA 0.733 5.078 4.340 0.009 0.000 0.268 11 L C -0.788 176.132 176.870 0.083 0.000 0.964 11 L CA 0.037 54.914 54.840 0.061 0.000 0.839 11 L CB 2.278 44.374 42.059 0.062 0.000 1.276 11 L HN 0.802 nan 8.230 nan 0.000 0.403 12 S N 3.308 119.057 115.700 0.080 0.000 2.619 12 S HA 0.978 5.453 4.470 0.009 0.000 0.280 12 S C -1.272 173.378 174.600 0.083 0.000 1.150 12 S CA 0.152 58.419 58.200 0.111 0.000 0.978 12 S CB 1.304 64.598 63.200 0.156 0.000 1.041 12 S HN 1.073 nan 8.310 nan 0.000 0.485 13 A N 3.073 125.935 122.820 0.069 0.000 2.572 13 A HA 0.821 5.146 4.320 0.009 0.000 0.295 13 A C -0.221 177.374 177.584 0.019 0.000 1.072 13 A CA -0.660 51.398 52.037 0.035 0.000 0.691 13 A CB 1.573 20.578 19.000 0.008 0.000 1.291 13 A HN 0.691 nan 8.150 nan 0.000 0.404 14 S N 0.187 115.888 115.700 0.001 0.000 2.608 14 S HA 0.444 4.919 4.470 0.009 0.000 0.261 14 S C 0.291 174.874 174.600 -0.029 0.000 1.314 14 S CA -0.403 57.785 58.200 -0.019 0.000 0.992 14 S CB 0.178 63.365 63.200 -0.021 0.000 0.935 14 S HN 0.525 nan 8.310 nan 0.000 0.564 15 L N 1.540 122.740 121.223 -0.037 0.000 2.453 15 L HA 0.366 4.712 4.340 0.009 0.000 0.272 15 L C 1.356 178.201 176.870 -0.043 0.000 1.182 15 L CA 0.259 55.075 54.840 -0.040 0.000 0.858 15 L CB -0.365 41.670 42.059 -0.040 0.000 1.120 15 L HN 1.011 nan 8.230 nan 0.000 0.474 16 G N 1.927 110.696 108.800 -0.052 0.000 2.212 16 G HA2 -0.205 3.760 3.960 0.009 0.000 0.255 16 G HA3 -0.205 3.760 3.960 0.009 0.000 0.255 16 G C -0.507 174.358 174.900 -0.057 0.000 1.062 16 G CA -0.314 44.753 45.100 -0.056 0.000 0.815 16 G HN 0.677 nan 8.290 nan 0.000 0.497 17 D N -1.134 119.227 120.400 -0.064 0.000 2.342 17 D HA 0.508 5.153 4.640 0.009 0.000 0.243 17 D C 0.480 176.730 176.300 -0.083 0.000 1.019 17 D CA -0.744 53.219 54.000 -0.061 0.000 0.864 17 D CB 0.876 41.649 40.800 -0.046 0.000 1.315 17 D HN 0.206 nan 8.370 nan 0.000 0.468 18 R N 1.778 122.231 120.500 -0.078 0.000 2.351 18 R HA 0.256 4.601 4.340 0.009 0.000 0.321 18 R C -1.165 175.076 176.300 -0.098 0.000 1.182 18 R CA -0.193 55.850 56.100 -0.095 0.000 1.011 18 R CB -0.222 30.031 30.300 -0.079 0.000 1.048 18 R HN 0.196 nan 8.270 nan 0.000 0.490 19 V N 4.375 124.212 119.914 -0.128 0.000 2.394 19 V HA 0.273 4.398 4.120 0.009 0.000 0.282 19 V C 0.055 176.052 176.094 -0.162 0.000 1.031 19 V CA -0.433 61.791 62.300 -0.127 0.000 0.881 19 V CB 1.747 33.491 31.823 -0.131 0.000 0.982 19 V HN 0.704 nan 8.190 nan 0.000 0.451 20 T N 6.317 120.794 114.554 -0.128 0.000 2.824 20 T HA 0.708 5.063 4.350 0.009 0.000 0.282 20 T C -0.432 174.195 174.700 -0.121 0.000 0.993 20 T CA -0.213 61.802 62.100 -0.142 0.000 0.967 20 T CB 1.329 70.140 68.868 -0.096 0.000 0.960 20 T HN 0.386 nan 8.240 nan 0.000 0.441 21 I N 3.149 123.610 120.570 -0.182 0.000 2.418 21 I HA 0.401 4.576 4.170 0.009 0.000 0.287 21 I C 0.369 176.496 176.117 0.017 0.000 1.008 21 I CA -0.566 60.681 61.300 -0.088 0.000 1.104 21 I CB 1.759 39.680 38.000 -0.132 0.000 1.264 21 I HN 0.686 nan 8.210 nan 0.000 0.438 22 S N 4.569 120.367 115.700 0.162 0.000 2.638 22 S HA 0.758 5.233 4.470 0.009 0.000 0.298 22 S C -0.682 174.126 174.600 0.345 0.000 1.111 22 S CA -0.631 57.720 58.200 0.253 0.000 1.027 22 S CB 1.929 65.212 63.200 0.139 0.000 1.064 22 S HN 0.606 nan 8.310 nan 0.000 0.525 23 c N 0.953 119.756 118.600 0.338 0.000 2.797 23 c HA 0.776 5.351 4.570 0.009 0.000 0.306 23 c C -0.244 173.936 174.090 0.149 0.000 1.207 23 c CA -0.705 55.745 56.329 0.201 0.000 1.507 23 c CB 1.756 44.316 42.510 0.083 0.000 2.028 23 c HN 1.034 nan 8.230 nan 0.000 0.475 24 R N 1.514 122.066 120.500 0.087 0.000 2.513 24 R HA 0.717 5.062 4.340 0.009 0.000 0.301 24 R C -0.675 175.643 176.300 0.030 0.000 0.968 24 R CA -0.085 56.058 56.100 0.071 0.000 0.872 24 R CB 1.463 31.802 30.300 0.064 0.000 1.177 24 R HN 0.925 nan 8.270 nan 0.000 0.444 25 A N 2.091 124.924 122.820 0.022 0.000 2.282 25 A HA 0.373 4.698 4.320 0.009 0.000 0.319 25 A C 0.556 178.142 177.584 0.002 0.000 1.121 25 A CA -0.556 51.475 52.037 -0.009 0.000 0.836 25 A CB 1.511 20.489 19.000 -0.037 0.000 1.146 25 A HN 0.849 nan 8.150 nan 0.000 0.494 26 S N -0.239 115.456 115.700 -0.009 0.000 2.406 26 S HA -0.032 4.443 4.470 0.009 0.000 0.228 26 S C 0.848 175.446 174.600 -0.003 0.000 1.020 26 S CA 1.513 59.711 58.200 -0.004 0.000 0.965 26 S CB -0.224 62.971 63.200 -0.010 0.000 0.798 26 S HN 0.812 nan 8.310 nan 0.000 0.488 27 Q N 0.230 120.024 119.800 -0.011 0.000 2.615 27 Q HA 0.484 4.830 4.340 0.009 0.000 0.298 27 Q C -1.905 174.092 176.000 -0.005 0.000 1.023 27 Q CA -0.958 54.841 55.803 -0.008 0.000 0.768 27 Q CB 0.651 29.379 28.738 -0.017 0.000 1.500 27 Q HN -0.076 nan 8.270 nan 0.000 0.441 28 D N 0.951 121.354 120.400 0.004 0.000 2.382 28 D HA 0.106 4.752 4.640 0.009 0.000 0.259 28 D C 0.595 176.892 176.300 -0.005 0.000 1.224 28 D CA -0.050 53.962 54.000 0.019 0.000 0.894 28 D CB 0.511 41.330 40.800 0.031 0.000 1.127 28 D HN 0.582 nan 8.370 nan 0.000 0.487 29 I N 0.603 121.168 120.570 -0.009 0.000 3.883 29 I HA 0.217 4.392 4.170 0.009 0.000 0.326 29 I C 0.690 176.843 176.117 0.059 0.000 1.283 29 I CA -0.483 60.792 61.300 -0.041 0.000 1.161 29 I CB -0.072 37.863 38.000 -0.108 0.000 1.012 29 I HN 0.323 nan 8.210 nan 0.000 0.421 30 S N 3.203 118.971 115.700 0.114 0.000 3.628 30 S HA -0.289 4.186 4.470 0.009 0.000 0.373 30 S C 0.652 175.437 174.600 0.308 0.000 0.968 30 S CA 1.010 59.340 58.200 0.217 0.000 1.215 30 S CB -1.731 61.599 63.200 0.216 0.000 0.912 30 S HN 0.926 nan 8.310 nan 0.000 0.495 31 N N -1.455 117.335 118.700 0.149 0.000 2.948 31 N HA -0.193 4.552 4.740 0.009 0.000 0.239 31 N C -0.505 174.646 175.510 -0.600 0.000 0.954 31 N CA 1.385 54.397 53.050 -0.063 0.000 0.941 31 N CB -1.462 36.948 38.487 -0.129 0.000 1.101 31 N HN 0.639 nan 8.380 nan 0.000 0.579 32 F N 1.487 121.175 119.950 -0.437 0.000 2.541 32 F HA 0.386 4.921 4.527 0.013 0.000 0.351 32 F C 0.394 175.953 175.800 -0.401 0.000 1.209 32 F CA -0.379 57.404 58.000 -0.363 0.000 1.277 32 F CB 0.365 39.267 39.000 -0.164 0.000 1.632 32 F HN -0.021 nan 8.300 nan 0.000 0.619 33 L N 2.535 123.516 121.223 -0.404 0.000 2.381 33 L HA 0.544 4.889 4.340 0.009 0.000 0.268 33 L C -1.255 175.457 176.870 -0.264 0.000 0.997 33 L CA -0.632 53.964 54.840 -0.407 0.000 0.818 33 L CB 1.936 43.602 42.059 -0.654 0.000 1.310 33 L HN 0.204 nan 8.230 nan 0.000 0.416 34 N N 2.995 121.522 118.700 -0.289 0.000 2.352 34 N HA 0.479 5.224 4.740 0.009 0.000 0.291 34 N C -1.964 173.278 175.510 -0.447 0.000 1.040 34 N CA -0.264 52.624 53.050 -0.271 0.000 0.864 34 N CB 1.192 39.548 38.487 -0.218 0.000 1.440 34 N HN 0.413 nan 8.380 nan 0.000 0.483 35 W N 2.238 123.382 121.300 -0.260 0.000 2.361 35 W HA 0.431 5.101 4.660 0.017 0.000 0.309 35 W C -0.557 175.818 176.519 -0.240 0.000 1.122 35 W CA -0.324 56.960 57.345 -0.101 0.000 1.208 35 W CB 0.546 30.017 29.460 0.018 0.000 1.246 35 W HN 0.411 nan 8.180 nan 0.000 0.490 36 Y N 1.196 121.771 120.300 0.457 0.000 2.468 36 Y HA 0.337 4.896 4.550 0.014 0.000 0.342 36 Y C 0.039 176.155 175.900 0.360 0.000 1.021 36 Y CA -1.344 56.958 58.100 0.337 0.000 1.079 36 Y CB 1.857 40.479 38.460 0.270 0.000 1.226 36 Y HN 0.281 nan 8.280 nan 0.000 0.460 37 Q N 2.872 122.877 119.800 0.341 0.000 2.381 37 Q HA 0.231 4.577 4.340 0.009 0.000 0.263 37 Q C -1.255 174.800 176.000 0.092 0.000 1.030 37 Q CA -0.680 55.190 55.803 0.112 0.000 0.772 37 Q CB 1.151 29.911 28.738 0.037 0.000 1.232 37 Q HN 0.724 nan 8.270 nan 0.000 0.476 38 Q N 4.479 124.338 119.800 0.098 0.000 2.390 38 Q HA 0.208 4.553 4.340 0.009 0.000 0.249 38 Q C -0.733 175.278 176.000 0.018 0.000 0.996 38 Q CA -0.629 55.233 55.803 0.099 0.000 0.899 38 Q CB 0.734 29.618 28.738 0.244 0.000 1.216 38 Q HN 0.381 nan 8.270 nan 0.000 0.465 39 K N 3.877 124.284 120.400 0.011 0.000 2.276 39 K HA 0.090 4.416 4.320 0.009 0.000 0.259 39 K C -1.831 174.780 176.600 0.018 0.000 1.001 39 K CA -1.628 54.662 56.287 0.006 0.000 0.927 39 K CB 0.235 32.744 32.500 0.016 0.000 0.969 39 K HN 0.445 nan 8.250 nan 0.000 0.490 40 P HA -0.180 nan 4.420 nan 0.000 0.220 40 P C 0.368 177.685 177.300 0.029 0.000 1.144 40 P CA 1.388 64.507 63.100 0.030 0.000 0.800 40 P CB 0.131 31.849 31.700 0.029 0.000 0.772 41 D N -2.679 117.733 120.400 0.021 0.000 2.328 41 D HA 0.090 4.735 4.640 0.009 0.000 0.221 41 D C 1.347 177.653 176.300 0.011 0.000 1.072 41 D CA 0.625 54.635 54.000 0.017 0.000 0.850 41 D CB -0.419 40.389 40.800 0.013 0.000 0.922 41 D HN 0.222 nan 8.370 nan 0.000 0.516 42 G N 1.256 110.063 108.800 0.012 0.000 2.175 42 G HA2 -0.279 3.686 3.960 0.009 0.000 0.244 42 G HA3 -0.279 3.686 3.960 0.009 0.000 0.244 42 G C 0.508 175.401 174.900 -0.013 0.000 0.982 42 G CA 0.305 45.403 45.100 -0.002 0.000 0.641 42 G HN 0.607 nan 8.290 nan 0.000 0.527 43 T N -0.305 114.249 114.554 0.001 0.000 2.799 43 T HA 0.565 4.920 4.350 0.009 0.000 0.296 43 T C 0.144 174.852 174.700 0.014 0.000 0.947 43 T CA -0.128 61.975 62.100 0.004 0.000 1.141 43 T CB 2.256 71.133 68.868 0.015 0.000 0.891 43 T HN 0.856 nan 8.240 nan 0.000 0.533 44 V N 4.297 124.213 119.914 0.005 0.000 2.398 44 V HA 0.540 4.665 4.120 0.009 0.000 0.286 44 V C 0.164 176.308 176.094 0.083 0.000 1.026 44 V CA -0.837 61.481 62.300 0.030 0.000 0.868 44 V CB 1.188 32.978 31.823 -0.054 0.000 0.982 44 V HN 0.886 nan 8.190 nan 0.000 0.443 45 K N 3.366 123.851 120.400 0.141 0.000 2.443 45 K HA 0.684 5.010 4.320 0.009 0.000 0.251 45 K C -1.353 175.380 176.600 0.220 0.000 0.972 45 K CA -1.031 55.355 56.287 0.166 0.000 0.833 45 K CB 2.776 35.356 32.500 0.133 0.000 1.317 45 K HN 0.502 nan 8.250 nan 0.000 0.441 46 L N 3.112 124.427 121.223 0.153 0.000 2.264 46 L HA 0.271 4.616 4.340 0.009 0.000 0.289 46 L C -0.161 176.732 176.870 0.038 0.000 1.044 46 L CA 0.178 55.020 54.840 0.003 0.000 0.807 46 L CB 0.358 42.295 42.059 -0.204 0.000 1.192 46 L HN 0.740 nan 8.230 nan 0.000 0.425 47 L N 4.585 125.813 121.223 0.008 0.000 2.276 47 L HA 0.340 4.686 4.340 0.009 0.000 0.194 47 L C 0.091 176.994 176.870 0.055 0.000 1.099 47 L CA 0.353 55.176 54.840 -0.029 0.000 0.800 47 L CB 0.171 42.108 42.059 -0.203 0.000 0.994 47 L HN 0.486 nan 8.230 nan 0.000 0.475 48 I N -1.345 119.273 120.570 0.080 0.000 2.498 48 I HA 0.092 4.268 4.170 0.009 0.000 0.290 48 I C -0.254 175.914 176.117 0.086 0.000 1.032 48 I CA -0.510 60.837 61.300 0.078 0.000 1.073 48 I CB 2.047 40.091 38.000 0.074 0.000 1.251 48 I HN 0.111 nan 8.210 nan 0.000 0.426 49 Y N 4.199 124.536 120.300 0.062 0.000 2.430 49 Y HA 0.411 4.965 4.550 0.007 0.000 0.254 49 Y C 0.009 175.970 175.900 0.102 0.000 1.088 49 Y CA -0.361 57.736 58.100 -0.004 0.000 1.267 49 Y CB -0.165 38.277 38.460 -0.030 0.000 1.204 49 Y HN 0.419 nan 8.280 nan 0.000 0.515 50 Y N 0.904 120.972 120.300 -0.386 0.000 3.012 50 Y HA 0.350 4.903 4.550 0.005 0.000 0.324 50 Y C 1.994 177.868 175.900 -0.043 0.000 1.342 50 Y CA -0.488 57.486 58.100 -0.211 0.000 1.076 50 Y CB 0.766 39.056 38.460 -0.284 0.000 1.372 50 Y HN -0.056 nan 8.280 nan 0.000 0.688 51 T N 0.219 114.757 114.554 -0.027 0.000 2.544 51 T HA -0.143 4.212 4.350 0.009 0.000 0.264 51 T C 0.364 175.135 174.700 0.118 0.000 1.096 51 T CA 2.220 64.408 62.100 0.146 0.000 1.181 51 T CB -0.723 68.216 68.868 0.120 0.000 0.864 51 T HN 0.508 nan 8.240 nan 0.000 0.415 52 S N 1.053 116.793 115.700 0.066 0.000 2.317 52 S HA 0.483 4.958 4.470 0.009 0.000 0.144 52 S C -0.751 173.812 174.600 -0.062 0.000 1.660 52 S CA -0.917 57.283 58.200 0.001 0.000 1.273 52 S CB 0.844 64.044 63.200 0.000 0.000 1.330 52 S HN 0.271 nan 8.310 nan 0.000 0.395 53 T N 2.587 117.019 114.554 -0.203 0.000 2.881 53 T HA 0.569 4.924 4.350 0.009 0.000 0.290 53 T C -0.375 174.106 174.700 -0.365 0.000 1.000 53 T CA -0.632 61.271 62.100 -0.328 0.000 0.978 53 T CB 1.350 69.895 68.868 -0.539 0.000 0.997 53 T HN 0.476 nan 8.240 nan 0.000 0.443 54 L N 2.359 123.570 121.223 -0.019 0.000 2.343 54 L HA 0.509 4.854 4.340 0.009 0.000 0.275 54 L C 0.310 177.403 176.870 0.372 0.000 1.056 54 L CA -0.984 53.936 54.840 0.133 0.000 0.804 54 L CB 0.847 42.970 42.059 0.105 0.000 1.203 54 L HN 0.668 nan 8.230 nan 0.000 0.440 55 H N 0.835 120.044 119.070 0.232 0.000 2.505 55 H HA 0.210 4.772 4.556 0.010 0.000 0.355 55 H C -0.140 175.250 175.328 0.104 0.000 1.179 55 H CA -1.007 55.155 56.048 0.191 0.000 1.343 55 H CB 1.171 31.016 29.762 0.138 0.000 1.501 55 H HN 0.575 nan 8.280 nan 0.000 0.569 56 S N 1.822 117.242 115.700 -0.467 0.000 2.498 56 S HA 0.334 4.809 4.470 0.009 0.000 0.281 56 S C 1.054 175.480 174.600 -0.290 0.000 1.265 56 S CA 0.072 58.075 58.200 -0.327 0.000 1.071 56 S CB -0.105 62.913 63.200 -0.304 0.000 0.894 56 S HN 1.270 nan 8.310 nan 0.000 0.491 57 G N 1.501 110.235 108.800 -0.109 0.000 2.164 57 G HA2 -0.150 3.815 3.960 0.009 0.000 0.212 57 G HA3 -0.150 3.815 3.960 0.009 0.000 0.212 57 G C -0.263 174.640 174.900 0.006 0.000 1.031 57 G CA -0.204 44.867 45.100 -0.047 0.000 0.730 57 G HN 1.197 nan 8.290 nan 0.000 0.501 58 V N 0.983 120.917 119.914 0.033 0.000 2.444 58 V HA 0.528 4.653 4.120 0.009 0.000 0.294 58 V C -1.484 174.697 176.094 0.144 0.000 1.022 58 V CA -1.661 60.692 62.300 0.088 0.000 0.850 58 V CB 1.790 33.651 31.823 0.063 0.000 0.992 58 V HN 0.201 nan 8.190 nan 0.000 0.426 59 P HA 0.087 nan 4.420 nan 0.000 0.268 59 P C 0.859 178.269 177.300 0.182 0.000 1.208 59 P CA -0.072 63.134 63.100 0.177 0.000 0.777 59 P CB 0.491 32.299 31.700 0.181 0.000 0.875 60 S N 1.240 116.994 115.700 0.089 0.000 2.603 60 S HA -0.071 4.405 4.470 0.009 0.000 0.229 60 S C 1.375 175.985 174.600 0.018 0.000 0.972 60 S CA 0.297 58.532 58.200 0.058 0.000 0.935 60 S CB -0.522 62.694 63.200 0.026 0.000 0.769 60 S HN 0.349 nan 8.310 nan 0.000 0.536 61 R N 0.101 120.587 120.500 -0.022 0.000 2.092 61 R HA 0.127 4.472 4.340 0.009 0.000 0.231 61 R C -0.247 175.908 176.300 -0.243 0.000 1.119 61 R CA 0.651 56.646 56.100 -0.176 0.000 0.970 61 R CB -0.345 29.773 30.300 -0.303 0.000 0.864 61 R HN 0.431 nan 8.270 nan 0.000 0.440 62 F N 1.221 121.135 119.950 -0.061 0.000 2.494 62 F HA 0.067 4.589 4.527 -0.008 0.000 0.369 62 F C 0.636 176.374 175.800 -0.103 0.000 1.098 62 F CA 0.141 58.081 58.000 -0.100 0.000 1.154 62 F CB 0.814 39.777 39.000 -0.062 0.000 1.103 62 F HN -0.150 nan 8.300 nan 0.000 0.549 63 S N 2.840 118.533 115.700 -0.011 0.000 2.478 63 S HA 0.719 5.195 4.470 0.009 0.000 0.312 63 S C 0.003 174.553 174.600 -0.084 0.000 1.094 63 S CA -0.661 57.513 58.200 -0.043 0.000 1.081 63 S CB 0.850 64.008 63.200 -0.070 0.000 1.007 63 S HN 0.811 nan 8.310 nan 0.000 0.475 64 G N 2.746 111.516 108.800 -0.050 0.000 2.338 64 G HA2 0.555 4.520 3.960 0.009 0.000 0.298 64 G HA3 0.555 4.520 3.960 0.009 0.000 0.298 64 G C -0.392 174.494 174.900 -0.023 0.000 1.140 64 G CA -0.388 44.692 45.100 -0.034 0.000 0.860 64 G HN 0.961 nan 8.290 nan 0.000 0.470 65 S N 0.404 116.091 115.700 -0.022 0.000 2.651 65 S HA 0.934 5.409 4.470 0.009 0.000 0.279 65 S C -0.143 174.363 174.600 -0.157 0.000 1.148 65 S CA -0.285 57.870 58.200 -0.076 0.000 0.837 65 S CB 1.837 64.986 63.200 -0.085 0.000 1.138 65 S HN 2.439 nan 8.310 nan 0.000 0.478 66 G N 0.188 108.793 108.800 -0.325 0.000 2.784 66 G HA2 0.155 4.121 3.960 0.009 0.000 0.686 66 G HA3 0.155 4.121 3.960 0.009 0.000 0.686 66 G C -0.051 174.152 174.900 -1.162 0.000 1.156 66 G CA -0.123 44.562 45.100 -0.691 0.000 0.757 66 G HN 1.025 nan 8.290 nan 0.000 0.642 67 S N 0.428 115.637 115.700 -0.818 0.000 2.731 67 S HA 0.476 4.951 4.470 0.009 0.000 0.244 67 S C 1.675 176.226 174.600 -0.081 0.000 1.084 67 S CA 1.556 59.512 58.200 -0.408 0.000 0.877 67 S CB 0.505 63.611 63.200 -0.158 0.000 0.798 67 S HN 1.559 nan 8.310 nan 0.000 0.496 68 G N 1.001 109.813 108.800 0.021 0.000 3.267 68 G HA2 0.220 4.185 3.960 0.009 0.000 0.200 68 G HA3 0.220 4.185 3.960 0.009 0.000 0.200 68 G C 0.635 175.769 174.900 0.390 0.000 1.603 68 G CA 0.411 45.657 45.100 0.244 0.000 0.753 68 G HN 0.240 nan 8.290 nan 0.000 0.755 69 T N 0.319 114.991 114.554 0.198 0.000 3.072 69 T HA 0.106 4.461 4.350 0.009 0.000 0.266 69 T C -0.056 174.770 174.700 0.212 0.000 1.127 69 T CA 1.244 63.441 62.100 0.161 0.000 1.107 69 T CB -0.067 68.852 68.868 0.085 0.000 0.910 69 T HN 0.316 nan 8.240 nan 0.000 0.513 70 D N 0.056 120.601 120.400 0.243 0.000 2.492 70 D HA 0.446 5.091 4.640 0.009 0.000 0.248 70 D C -1.426 175.011 176.300 0.228 0.000 1.101 70 D CA -0.635 53.489 54.000 0.208 0.000 0.840 70 D CB 0.776 41.627 40.800 0.085 0.000 1.209 70 D HN 0.009 nan 8.370 nan 0.000 0.524 71 Y N 0.848 121.211 120.300 0.104 0.000 2.576 71 Y HA 0.622 5.176 4.550 0.007 0.000 0.346 71 Y C -0.183 175.878 175.900 0.267 0.000 1.018 71 Y CA -0.835 57.366 58.100 0.170 0.000 1.050 71 Y CB 2.472 41.048 38.460 0.193 0.000 1.280 71 Y HN 0.371 nan 8.280 nan 0.000 0.474 72 S N 1.403 117.319 115.700 0.361 0.000 2.543 72 S HA 0.587 5.063 4.470 0.009 0.000 0.271 72 S C -2.028 172.446 174.600 -0.211 0.000 1.148 72 S CA -0.821 57.466 58.200 0.145 0.000 0.914 72 S CB 1.636 64.846 63.200 0.018 0.000 1.096 72 S HN 0.605 nan 8.310 nan 0.000 0.471 73 L N 2.519 123.258 121.223 -0.807 0.000 2.257 73 L HA 0.697 5.042 4.340 0.009 0.000 0.290 73 L C -0.643 175.907 176.870 -0.534 0.000 1.044 73 L CA 0.460 54.691 54.840 -1.014 0.000 0.810 73 L CB 0.976 41.936 42.059 -1.832 0.000 1.193 73 L HN 0.877 nan 8.230 nan 0.000 0.425 74 T N 6.713 121.061 114.554 -0.344 0.000 2.809 74 T HA 0.511 4.866 4.350 0.009 0.000 0.296 74 T C 0.080 174.628 174.700 -0.253 0.000 1.015 74 T CA -0.135 61.814 62.100 -0.253 0.000 0.954 74 T CB 0.395 69.157 68.868 -0.176 0.000 0.950 74 T HN 0.437 nan 8.240 nan 0.000 0.450 75 I N 3.264 123.648 120.570 -0.311 0.000 2.337 75 I HA 0.114 4.290 4.170 0.009 0.000 0.291 75 I C 1.803 177.753 176.117 -0.279 0.000 1.046 75 I CA -0.318 60.738 61.300 -0.407 0.000 1.324 75 I CB 1.179 38.875 38.000 -0.506 0.000 1.409 75 I HN 0.739 nan 8.210 nan 0.000 0.494 76 S N 4.553 120.105 115.700 -0.247 0.000 2.345 76 S HA -0.104 4.371 4.470 0.009 0.000 0.220 76 S C 0.795 175.303 174.600 -0.153 0.000 1.031 76 S CA 0.625 58.725 58.200 -0.166 0.000 0.996 76 S CB -0.185 62.936 63.200 -0.131 0.000 0.882 76 S HN 0.692 nan 8.310 nan 0.000 0.445 77 N N 0.174 118.768 118.700 -0.177 0.000 2.442 77 N HA 0.533 5.278 4.740 0.009 0.000 0.274 77 N C -1.680 173.729 175.510 -0.168 0.000 1.002 77 N CA -0.598 52.367 53.050 -0.141 0.000 0.910 77 N CB 1.482 39.905 38.487 -0.107 0.000 1.244 77 N HN 0.290 nan 8.380 nan 0.000 0.492 78 L N 2.349 123.492 121.223 -0.132 0.000 2.292 78 L HA 0.510 4.855 4.340 0.009 0.000 0.284 78 L C 0.063 176.889 176.870 -0.075 0.000 1.065 78 L CA 0.453 55.221 54.840 -0.118 0.000 0.806 78 L CB 0.646 42.652 42.059 -0.089 0.000 1.175 78 L HN 0.668 nan 8.230 nan 0.000 0.431 79 E N 1.765 121.932 120.200 -0.056 0.000 2.469 79 E HA 0.331 4.686 4.350 0.009 0.000 0.237 79 E C -0.445 176.157 176.600 0.003 0.000 0.840 79 E CA -0.598 55.787 56.400 -0.025 0.000 0.894 79 E CB 1.104 30.792 29.700 -0.020 0.000 1.681 79 E HN 0.585 nan 8.360 nan 0.000 0.401 80 Q N 0.117 119.923 119.800 0.009 0.000 2.350 80 Q HA 0.076 4.421 4.340 0.009 0.000 0.225 80 Q C -0.605 175.415 176.000 0.033 0.000 0.878 80 Q CA 0.145 55.955 55.803 0.012 0.000 0.935 80 Q CB 0.661 29.394 28.738 -0.009 0.000 1.099 80 Q HN 0.350 nan 8.270 nan 0.000 0.527 81 E N 1.532 121.760 120.200 0.047 0.000 2.467 81 E HA -0.084 4.272 4.350 0.009 0.000 0.264 81 E C -0.605 176.070 176.600 0.125 0.000 1.020 81 E CA 0.807 57.261 56.400 0.090 0.000 0.945 81 E CB 0.135 29.895 29.700 0.100 0.000 0.942 81 E HN 0.098 nan 8.360 nan 0.000 0.449 82 D N 0.054 120.580 120.400 0.210 0.000 3.062 82 D HA -0.146 4.500 4.640 0.009 0.000 0.216 82 D C -1.028 175.412 176.300 0.233 0.000 1.097 82 D CA 0.332 54.516 54.000 0.307 0.000 0.858 82 D CB -1.649 39.269 40.800 0.197 0.000 1.092 82 D HN 0.353 nan 8.370 nan 0.000 0.438 83 I N 0.438 121.097 120.570 0.147 0.000 2.361 83 I HA 0.637 4.812 4.170 0.009 0.000 0.282 83 I C 0.520 176.664 176.117 0.044 0.000 1.075 83 I CA -0.230 61.130 61.300 0.100 0.000 1.205 83 I CB 0.617 38.651 38.000 0.056 0.000 1.406 83 I HN 0.223 nan 8.210 nan 0.000 0.481 84 A N 3.406 126.220 122.820 -0.010 0.000 2.586 84 A HA 0.734 5.059 4.320 0.009 0.000 0.290 84 A C -0.375 177.025 177.584 -0.308 0.000 1.086 84 A CA -0.655 51.267 52.037 -0.191 0.000 0.665 84 A CB 1.445 20.250 19.000 -0.325 0.000 1.279 84 A HN 0.452 nan 8.150 nan 0.000 0.423 85 T N -0.778 113.618 114.554 -0.263 0.000 2.767 85 T HA 0.648 5.003 4.350 0.009 0.000 0.288 85 T C -0.991 173.503 174.700 -0.344 0.000 0.963 85 T CA -0.055 61.901 62.100 -0.241 0.000 1.019 85 T CB 0.103 68.865 68.868 -0.177 0.000 0.923 85 T HN 0.393 nan 8.240 nan 0.000 0.468 86 Y N 2.562 122.829 120.300 -0.055 0.000 2.335 86 Y HA 0.574 5.129 4.550 0.009 0.000 0.339 86 Y C -0.199 175.747 175.900 0.077 0.000 0.987 86 Y CA -1.396 56.796 58.100 0.153 0.000 1.140 86 Y CB 0.834 39.448 38.460 0.257 0.000 1.173 86 Y HN 0.593 nan 8.280 nan 0.000 0.486 87 F N 2.238 122.480 119.950 0.487 0.000 2.470 87 F HA 0.628 5.160 4.527 0.007 0.000 0.329 87 F C 0.063 175.990 175.800 0.211 0.000 1.072 87 F CA -1.201 57.013 58.000 0.357 0.000 0.989 87 F CB 1.267 40.472 39.000 0.342 0.000 1.193 87 F HN 0.507 nan 8.300 nan 0.000 0.481 88 c N 1.920 120.547 118.600 0.045 0.000 2.408 88 c HA 0.711 5.287 4.570 0.009 0.000 0.321 88 c C -0.930 173.038 174.090 -0.203 0.000 1.245 88 c CA -0.643 55.380 56.329 -0.510 0.000 1.523 88 c CB 1.228 42.946 42.510 -1.319 0.000 2.178 88 c HN 0.847 nan 8.230 nan 0.000 0.488 89 Q N 3.163 122.832 119.800 -0.218 0.000 2.325 89 Q HA 0.423 4.769 4.340 0.009 0.000 0.270 89 Q C -0.786 175.037 176.000 -0.295 0.000 1.020 89 Q CA 0.032 55.637 55.803 -0.330 0.000 0.785 89 Q CB 2.039 30.497 28.738 -0.466 0.000 1.259 89 Q HN 0.996 nan 8.270 nan 0.000 0.452 90 Q N 1.549 121.172 119.800 -0.295 0.000 2.327 90 Q HA 0.558 4.903 4.340 0.009 0.000 0.254 90 Q C 0.324 176.232 176.000 -0.152 0.000 0.952 90 Q CA 0.174 55.846 55.803 -0.218 0.000 0.884 90 Q CB 0.924 29.546 28.738 -0.194 0.000 1.224 90 Q HN 0.700 nan 8.270 nan 0.000 0.422 91 G N 1.287 110.057 108.800 -0.050 0.000 3.969 91 G HA2 0.041 4.006 3.960 0.009 0.000 0.291 91 G HA3 0.041 4.006 3.960 0.009 0.000 0.291 91 G C 0.628 175.461 174.900 -0.112 0.000 1.016 91 G CA -0.279 44.835 45.100 0.024 0.000 0.819 91 G HN 0.562 nan 8.290 nan 0.000 0.493 92 K N 0.348 120.625 120.400 -0.205 0.000 2.007 92 K HA 0.088 4.414 4.320 0.009 0.000 0.206 92 K C 0.866 177.300 176.600 -0.278 0.000 1.047 92 K CA 1.429 57.499 56.287 -0.362 0.000 0.937 92 K CB -0.025 32.335 32.500 -0.233 0.000 0.718 92 K HN 0.204 nan 8.250 nan 0.000 0.438 93 T N -1.300 113.149 114.554 -0.175 0.000 2.821 93 T HA 0.445 4.801 4.350 0.009 0.000 0.306 93 T C -1.341 173.300 174.700 -0.099 0.000 1.313 93 T CA -0.910 61.112 62.100 -0.129 0.000 1.012 93 T CB 0.419 69.221 68.868 -0.109 0.000 1.298 93 T HN 0.058 nan 8.240 nan 0.000 0.502 94 L N 4.062 125.239 121.223 -0.077 0.000 2.439 94 L HA 0.404 4.749 4.340 0.009 0.000 0.269 94 L C -1.386 175.451 176.870 -0.055 0.000 1.179 94 L CA -1.506 53.297 54.840 -0.061 0.000 0.828 94 L CB 0.096 42.128 42.059 -0.044 0.000 1.106 94 L HN 0.576 nan 8.230 nan 0.000 0.467 95 P HA 0.280 nan 4.420 nan 0.000 0.277 95 P C -2.725 174.525 177.300 -0.083 0.000 1.276 95 P CA -1.686 61.385 63.100 -0.049 0.000 0.788 95 P CB -0.165 31.518 31.700 -0.029 0.000 1.114 96 P HA 0.270 nan 4.420 nan 0.000 0.292 96 P C -0.808 176.306 177.300 -0.310 0.000 1.326 96 P CA 0.140 63.115 63.100 -0.210 0.000 0.787 96 P CB 0.290 31.866 31.700 -0.208 0.000 0.903 97 T N 4.283 118.644 114.554 -0.322 0.000 2.795 97 T HA 0.507 4.863 4.350 0.009 0.000 0.282 97 T C -0.148 174.354 174.700 -0.329 0.000 0.980 97 T CA -0.144 61.828 62.100 -0.214 0.000 1.012 97 T CB 0.235 69.041 68.868 -0.103 0.000 0.936 97 T HN 0.041 nan 8.240 nan 0.000 0.457 98 F N 1.082 121.018 119.950 -0.025 0.000 2.425 98 F HA 0.646 5.178 4.527 0.007 0.000 0.331 98 F C 1.181 177.025 175.800 0.073 0.000 1.085 98 F CA -0.611 57.400 58.000 0.018 0.000 1.028 98 F CB 1.120 40.104 39.000 -0.026 0.000 1.177 98 F HN 0.703 nan 8.300 nan 0.000 0.487 99 G N 0.078 109.061 108.800 0.305 0.000 2.537 99 G HA2 0.477 4.442 3.960 0.009 0.000 0.297 99 G HA3 0.477 4.442 3.960 0.009 0.000 0.297 99 G C -0.311 174.756 174.900 0.278 0.000 1.310 99 G CA -0.798 44.429 45.100 0.211 0.000 1.027 99 G HN 0.900 nan 8.290 nan 0.000 0.505 100 G N -0.838 108.052 108.800 0.150 0.000 2.360 100 G HA2 0.477 4.442 3.960 0.009 0.000 0.279 100 G HA3 0.477 4.442 3.960 0.009 0.000 0.279 100 G C 0.605 175.466 174.900 -0.065 0.000 1.189 100 G CA 0.320 45.475 45.100 0.093 0.000 0.941 100 G HN 0.802 nan 8.290 nan 0.000 0.445 101 G N 1.583 110.205 108.800 -0.298 0.000 2.307 101 G HA2 0.340 4.305 3.960 0.009 0.000 0.271 101 G HA3 0.340 4.305 3.960 0.009 0.000 0.271 101 G C 0.541 175.244 174.900 -0.329 0.000 1.191 101 G CA 0.044 44.616 45.100 -0.879 0.000 1.024 101 G HN 0.682 nan 8.290 nan 0.000 0.441 102 T N 2.060 116.511 114.554 -0.173 0.000 2.738 102 T HA 0.250 4.606 4.350 0.009 0.000 0.293 102 T C 0.653 175.375 174.700 0.036 0.000 0.913 102 T CA -0.560 61.539 62.100 -0.001 0.000 1.103 102 T CB 0.118 69.043 68.868 0.096 0.000 0.880 102 T HN 0.480 nan 8.240 nan 0.000 0.526 103 K N 4.645 125.061 120.400 0.027 0.000 2.383 103 K HA 0.304 4.629 4.320 0.009 0.000 0.286 103 K C -0.706 175.960 176.600 0.110 0.000 1.051 103 K CA -0.455 55.865 56.287 0.055 0.000 0.974 103 K CB 0.250 32.777 32.500 0.045 0.000 0.968 103 K HN 0.470 nan 8.250 nan 0.000 0.475 104 L N 5.803 127.117 121.223 0.151 0.000 2.283 104 L HA 0.301 4.647 4.340 0.009 0.000 0.281 104 L C -0.174 176.791 176.870 0.158 0.000 1.033 104 L CA 0.202 55.152 54.840 0.183 0.000 0.848 104 L CB 0.464 42.706 42.059 0.305 0.000 1.226 104 L HN 0.778 nan 8.230 nan 0.000 0.429 105 E N 3.551 123.846 120.200 0.159 0.000 3.884 105 E HA 0.386 4.741 4.350 0.009 0.000 0.434 105 E C -0.560 176.139 176.600 0.165 0.000 0.672 105 E CA -0.591 55.926 56.400 0.195 0.000 2.669 105 E CB 0.491 30.360 29.700 0.280 0.000 2.107 105 E HN 0.377 nan 8.360 nan 0.000 0.613 106 K N 0.341 120.757 120.400 0.027 0.000 2.427 106 K HA 0.433 4.758 4.320 0.009 0.000 0.252 106 K C -0.369 176.085 176.600 -0.242 0.000 0.931 106 K CA -0.459 55.799 56.287 -0.049 0.000 0.793 106 K CB 2.677 35.207 32.500 0.051 0.000 1.211 106 K HN 0.434 nan 8.250 nan 0.000 0.426 107 R N 0.034 120.214 120.500 -0.534 0.000 2.929 107 R HA 0.702 5.048 4.340 0.009 0.000 0.259 107 R C -1.211 174.918 176.300 -0.286 0.000 1.141 107 R CA -1.074 54.792 56.100 -0.391 0.000 0.991 107 R CB 0.569 30.628 30.300 -0.402 0.000 1.287 107 R HN 0.474 nan 8.270 nan 0.000 0.450 108 A N 0.943 123.681 122.820 -0.138 0.000 2.440 108 A HA 0.214 4.539 4.320 0.009 0.000 0.251 108 A C -0.608 177.021 177.584 0.074 0.000 1.089 108 A CA -0.294 51.736 52.037 -0.013 0.000 0.779 108 A CB -0.097 18.904 19.000 0.002 0.000 1.022 108 A HN 0.609 nan 8.150 nan 0.000 0.492 109 D N 0.997 121.502 120.400 0.176 0.000 2.390 109 D HA 0.453 5.098 4.640 0.009 0.000 0.249 109 D C 0.147 176.581 176.300 0.224 0.000 1.144 109 D CA 1.039 55.213 54.000 0.290 0.000 0.880 109 D CB 1.366 42.324 40.800 0.263 0.000 1.182 109 D HN 0.691 nan 8.370 nan 0.000 0.451 110 A N 1.128 124.112 122.820 0.272 0.000 2.498 110 A HA 0.694 5.020 4.320 0.009 0.000 0.298 110 A C -0.634 177.041 177.584 0.151 0.000 1.075 110 A CA -0.750 51.398 52.037 0.186 0.000 0.714 110 A CB 1.677 20.773 19.000 0.159 0.000 1.299 110 A HN 0.539 nan 8.150 nan 0.000 0.407 111 A N 2.465 125.338 122.820 0.088 0.000 2.354 111 A HA 0.714 5.040 4.320 0.009 0.000 0.269 111 A C -2.288 175.304 177.584 0.013 0.000 1.109 111 A CA -1.396 50.649 52.037 0.013 0.000 0.800 111 A CB -0.353 18.663 19.000 0.027 0.000 1.045 111 A HN 0.600 nan 8.150 nan 0.000 0.489 112 P HA 0.158 nan 4.420 nan 0.000 0.271 112 P C -0.135 177.190 177.300 0.041 0.000 1.216 112 P CA 0.121 63.235 63.100 0.023 0.000 0.776 112 P CB 0.542 32.109 31.700 -0.221 0.000 0.881 113 T N -0.294 114.319 114.554 0.099 0.000 2.992 113 T HA 0.297 4.652 4.350 0.009 0.000 0.299 113 T C 0.356 175.101 174.700 0.074 0.000 1.027 113 T CA -0.642 61.500 62.100 0.071 0.000 1.001 113 T CB -0.734 68.180 68.868 0.076 0.000 1.005 113 T HN 0.094 nan 8.240 nan 0.000 0.599 114 V N 3.562 123.492 119.914 0.026 0.000 2.614 114 V HA 0.452 4.578 4.120 0.009 0.000 0.291 114 V C 0.461 176.550 176.094 -0.009 0.000 1.049 114 V CA -0.317 61.985 62.300 0.004 0.000 1.038 114 V CB 1.045 32.837 31.823 -0.052 0.000 0.980 114 V HN 1.008 nan 8.190 nan 0.000 0.481 115 S N 4.712 120.404 115.700 -0.013 0.000 2.668 115 S HA 0.521 4.997 4.470 0.009 0.000 0.277 115 S C -0.640 173.702 174.600 -0.431 0.000 1.170 115 S CA -0.380 57.702 58.200 -0.198 0.000 0.994 115 S CB 1.496 64.654 63.200 -0.070 0.000 1.051 115 S HN 0.654 nan 8.310 nan 0.000 0.484 116 I N 3.366 123.628 120.570 -0.513 0.000 2.428 116 I HA 0.600 4.775 4.170 0.009 0.000 0.296 116 I C -1.639 174.038 176.117 -0.732 0.000 0.985 116 I CA -0.815 60.266 61.300 -0.366 0.000 1.260 116 I CB 0.598 38.605 38.000 0.011 0.000 1.389 116 I HN 0.560 nan 8.210 nan 0.000 0.484 117 F N 7.115 127.068 119.950 0.005 0.000 2.553 117 F HA 0.456 4.988 4.527 0.009 0.000 0.335 117 F C -2.291 173.431 175.800 -0.130 0.000 1.148 117 F CA -2.139 55.807 58.000 -0.090 0.000 0.963 117 F CB 1.164 40.150 39.000 -0.024 0.000 1.217 117 F HN 0.272 nan 8.300 nan 0.000 0.441 118 P HA 0.178 nan 4.420 nan 0.000 0.272 118 P C -2.541 174.754 177.300 -0.009 0.000 1.223 118 P CA -1.206 61.828 63.100 -0.111 0.000 0.784 118 P CB 0.058 31.587 31.700 -0.285 0.000 0.923 119 P HA -0.008 nan 4.420 nan 0.000 0.262 119 P C 0.025 177.276 177.300 -0.083 0.000 1.182 119 P CA 0.321 63.334 63.100 -0.147 0.000 0.761 119 P CB 0.024 31.489 31.700 -0.392 0.000 0.795 120 S N 1.483 117.142 115.700 -0.068 0.000 2.584 120 S HA 0.061 4.537 4.470 0.009 0.000 0.270 120 S C 1.206 175.784 174.600 -0.037 0.000 1.346 120 S CA -0.252 57.926 58.200 -0.038 0.000 1.018 120 S CB 0.364 63.542 63.200 -0.037 0.000 0.899 120 S HN 0.332 nan 8.310 nan 0.000 0.542 121 S N 0.488 116.180 115.700 -0.012 0.000 2.474 121 S HA -0.085 4.391 4.470 0.009 0.000 0.235 121 S C 1.624 176.216 174.600 -0.014 0.000 0.997 121 S CA 1.057 59.255 58.200 -0.004 0.000 0.949 121 S CB -0.407 62.799 63.200 0.010 0.000 0.766 121 S HN 0.874 nan 8.310 nan 0.000 0.517 122 E N 0.817 121.005 120.200 -0.021 0.000 2.216 122 E HA -0.098 4.257 4.350 0.009 0.000 0.192 122 E C 2.133 178.712 176.600 -0.035 0.000 0.988 122 E CA 0.503 56.889 56.400 -0.024 0.000 0.834 122 E CB 0.034 29.720 29.700 -0.023 0.000 0.772 122 E HN 0.531 nan 8.360 nan 0.000 0.479 123 Q N -0.017 119.752 119.800 -0.052 0.000 2.204 123 Q HA -0.029 4.316 4.340 0.009 0.000 0.198 123 Q C 2.184 178.138 176.000 -0.078 0.000 0.946 123 Q CA 0.381 56.141 55.803 -0.072 0.000 0.859 123 Q CB 0.204 28.882 28.738 -0.099 0.000 0.946 123 Q HN 0.294 nan 8.270 nan 0.000 0.474 124 L N 0.510 121.686 121.223 -0.078 0.000 2.141 124 L HA -0.132 4.213 4.340 0.009 0.000 0.209 124 L C 2.413 179.266 176.870 -0.028 0.000 1.094 124 L CA 1.580 56.380 54.840 -0.066 0.000 0.763 124 L CB -0.465 41.570 42.059 -0.040 0.000 0.908 124 L HN 0.363 nan 8.230 nan 0.000 0.437 125 T N -5.301 109.240 114.554 -0.021 0.000 3.072 125 T HA -0.092 4.263 4.350 0.009 0.000 0.266 125 T C 1.787 176.478 174.700 -0.014 0.000 1.127 125 T CA 0.981 63.075 62.100 -0.010 0.000 1.107 125 T CB 0.051 68.915 68.868 -0.006 0.000 0.910 125 T HN 0.163 nan 8.240 nan 0.000 0.513 126 S N 0.350 116.035 115.700 -0.024 0.000 2.556 126 S HA 0.449 4.925 4.470 0.009 0.000 0.216 126 S C 1.168 175.753 174.600 -0.025 0.000 0.970 126 S CA 0.337 58.522 58.200 -0.024 0.000 0.912 126 S CB -0.690 62.492 63.200 -0.030 0.000 0.790 126 S HN 1.104 nan 8.310 nan 0.000 0.504 127 G N 0.177 108.961 108.800 -0.027 0.000 2.643 127 G HA2 0.245 4.211 3.960 0.009 0.000 0.280 127 G HA3 0.245 4.211 3.960 0.009 0.000 0.280 127 G C 0.114 174.990 174.900 -0.040 0.000 1.120 127 G CA -0.191 44.895 45.100 -0.024 0.000 1.165 127 G HN 1.175 nan 8.290 nan 0.000 0.540 128 G N -1.307 107.452 108.800 -0.067 0.000 2.429 128 G HA2 0.851 4.817 3.960 0.009 0.000 0.300 128 G HA3 0.851 4.817 3.960 0.009 0.000 0.300 128 G C -0.653 174.139 174.900 -0.180 0.000 1.598 128 G CA 0.729 45.769 45.100 -0.100 0.000 0.863 128 G HN 2.213 nan 8.290 nan 0.000 0.614 129 A N 0.465 123.137 122.820 -0.246 0.000 2.408 129 A HA 0.900 5.225 4.320 0.009 0.000 0.295 129 A C -0.347 177.026 177.584 -0.352 0.000 1.040 129 A CA -0.480 51.296 52.037 -0.435 0.000 0.707 129 A CB 1.823 20.287 19.000 -0.894 0.000 1.235 129 A HN 1.426 nan 8.150 nan 0.000 0.418 130 S N 0.969 116.482 115.700 -0.312 0.000 2.647 130 S HA 0.538 5.013 4.470 0.009 0.000 0.300 130 S C -0.557 173.909 174.600 -0.223 0.000 1.129 130 S CA -0.496 57.552 58.200 -0.254 0.000 1.029 130 S CB 1.530 64.621 63.200 -0.182 0.000 1.007 130 S HN 0.721 nan 8.310 nan 0.000 0.484 131 V N 3.604 123.358 119.914 -0.267 0.000 2.383 131 V HA 0.456 4.581 4.120 0.009 0.000 0.275 131 V C -0.162 175.927 176.094 -0.008 0.000 1.036 131 V CA -0.658 61.569 62.300 -0.122 0.000 0.889 131 V CB 1.190 32.917 31.823 -0.160 0.000 0.985 131 V HN 0.656 nan 8.190 nan 0.000 0.459 132 V N 4.142 124.140 119.914 0.139 0.000 2.398 132 V HA 0.335 4.460 4.120 0.009 0.000 0.286 132 V C -0.047 176.176 176.094 0.215 0.000 1.026 132 V CA -0.437 61.913 62.300 0.084 0.000 0.868 132 V CB 1.641 33.336 31.823 -0.213 0.000 0.982 132 V HN 1.014 nan 8.190 nan 0.000 0.443 133 c N 7.020 125.712 118.600 0.153 0.000 2.294 133 c HA 0.622 5.198 4.570 0.009 0.000 0.319 133 c C -0.330 173.734 174.090 -0.043 0.000 1.164 133 c CA -0.766 55.569 56.329 0.010 0.000 1.497 133 c CB -1.179 41.167 42.510 -0.273 0.000 2.061 133 c HN 0.665 nan 8.230 nan 0.000 0.438 134 F N 6.553 126.640 119.950 0.229 0.000 2.427 134 F HA 0.639 5.172 4.527 0.009 0.000 0.352 134 F C 0.124 175.982 175.800 0.097 0.000 1.100 134 F CA -0.367 57.743 58.000 0.184 0.000 1.191 134 F CB 1.109 40.288 39.000 0.299 0.000 1.128 134 F HN 0.371 nan 8.300 nan 0.000 0.533 135 L N 3.054 124.459 121.223 0.304 0.000 2.470 135 L HA 0.469 4.815 4.340 0.009 0.000 0.268 135 L C -0.189 176.918 176.870 0.394 0.000 0.964 135 L CA -0.552 54.429 54.840 0.234 0.000 0.839 135 L CB 1.383 43.481 42.059 0.064 0.000 1.276 135 L HN 0.506 nan 8.230 nan 0.000 0.403 136 N N 1.141 120.069 118.700 0.381 0.000 2.380 136 N HA 0.166 4.911 4.740 0.009 0.000 0.227 136 N C -0.458 175.085 175.510 0.055 0.000 1.139 136 N CA 0.201 53.373 53.050 0.203 0.000 0.843 136 N CB 0.880 39.426 38.487 0.098 0.000 1.327 136 N HN 0.715 nan 8.380 nan 0.000 0.470 137 N N 0.237 119.022 118.700 0.142 0.000 2.710 137 N HA 0.228 4.973 4.740 0.009 0.000 0.244 137 N C -1.915 173.656 175.510 0.102 0.000 1.321 137 N CA -0.383 52.664 53.050 -0.004 0.000 0.758 137 N CB 0.640 39.140 38.487 0.023 0.000 1.284 137 N HN 0.092 nan 8.380 nan 0.000 0.530 138 F N -1.212 118.811 119.950 0.122 0.000 2.628 138 F HA 0.534 5.067 4.527 0.010 0.000 0.309 138 F C -1.354 174.649 175.800 0.337 0.000 1.108 138 F CA -1.213 56.855 58.000 0.112 0.000 0.971 138 F CB 0.955 39.890 39.000 -0.108 0.000 1.279 138 F HN 0.029 nan 8.300 nan 0.000 0.441 139 Y N 3.379 123.921 120.300 0.403 0.000 2.458 139 Y HA 0.649 5.204 4.550 0.010 0.000 0.322 139 Y C -2.162 174.118 175.900 0.635 0.000 1.259 139 Y CA -2.202 56.179 58.100 0.469 0.000 1.302 139 Y CB 1.998 40.636 38.460 0.295 0.000 1.314 139 Y HN 0.453 nan 8.280 nan 0.000 0.509 140 P HA 0.047 nan 4.420 nan 0.000 0.293 140 P C -0.880 176.386 177.300 -0.057 0.000 1.304 140 P CA -0.305 62.444 63.100 -0.585 0.000 0.767 140 P CB 0.660 31.706 31.700 -1.091 0.000 1.247 141 K N -0.196 119.908 120.400 -0.493 0.000 2.591 141 K HA -0.013 4.312 4.320 0.009 0.000 0.197 141 K C -0.145 176.410 176.600 -0.075 0.000 1.026 141 K CA 0.408 56.475 56.287 -0.367 0.000 1.127 141 K CB -0.263 31.588 32.500 -1.082 0.000 0.871 141 K HN 0.327 nan 8.250 nan 0.000 0.507 142 E N 1.485 121.655 120.200 -0.049 0.000 1.993 142 E HA 0.219 4.575 4.350 0.009 0.000 0.271 142 E C -1.046 175.563 176.600 0.015 0.000 1.008 142 E CA -0.236 56.114 56.400 -0.083 0.000 0.814 142 E CB 0.895 30.487 29.700 -0.180 0.000 1.098 142 E HN 0.279 nan 8.360 nan 0.000 0.407 143 I N 2.663 123.326 120.570 0.155 0.000 2.894 143 I HA 0.362 4.537 4.170 0.009 0.000 0.302 143 I C -1.545 174.682 176.117 0.184 0.000 1.188 143 I CA -0.840 60.562 61.300 0.171 0.000 1.014 143 I CB 2.166 40.197 38.000 0.052 0.000 1.242 143 I HN 0.271 nan 8.210 nan 0.000 0.430 144 N N 4.531 123.279 118.700 0.079 0.000 2.258 144 N HA 0.655 5.401 4.740 0.009 0.000 0.299 144 N C -1.957 173.548 175.510 -0.007 0.000 1.047 144 N CA -0.348 52.743 53.050 0.068 0.000 0.814 144 N CB 2.220 40.728 38.487 0.034 0.000 1.413 144 N HN 0.278 nan 8.380 nan 0.000 0.478 145 V N 2.654 122.558 119.914 -0.015 0.000 2.604 145 V HA 0.533 4.658 4.120 0.009 0.000 0.305 145 V C -0.380 175.657 176.094 -0.096 0.000 1.043 145 V CA -0.782 61.447 62.300 -0.119 0.000 0.888 145 V CB 1.688 33.401 31.823 -0.184 0.000 0.995 145 V HN 0.647 nan 8.190 nan 0.000 0.429 146 K N 3.481 123.783 120.400 -0.163 0.000 2.613 146 K HA 0.387 4.712 4.320 0.009 0.000 0.248 146 K C -1.551 174.978 176.600 -0.118 0.000 0.959 146 K CA -0.498 55.745 56.287 -0.074 0.000 0.855 146 K CB 1.178 33.659 32.500 -0.030 0.000 1.143 146 K HN 0.637 nan 8.250 nan 0.000 0.437 147 W N 3.380 124.678 121.300 -0.002 0.000 2.218 147 W HA 0.259 4.924 4.660 0.009 0.000 0.326 147 W C 0.146 176.661 176.519 -0.006 0.000 1.276 147 W CA -0.220 57.125 57.345 0.001 0.000 1.210 147 W CB 0.902 30.364 29.460 0.003 0.000 1.143 147 W HN 0.210 nan 8.180 nan 0.000 0.563 148 K N 4.488 125.051 120.400 0.271 0.000 2.656 148 K HA 0.348 4.673 4.320 0.009 0.000 0.241 148 K C -0.971 175.697 176.600 0.113 0.000 0.967 148 K CA -0.554 55.811 56.287 0.130 0.000 0.946 148 K CB 1.072 33.599 32.500 0.045 0.000 1.164 148 K HN 0.335 nan 8.250 nan 0.000 0.459 149 I N 3.449 124.055 120.570 0.059 0.000 2.301 149 I HA 0.033 4.209 4.170 0.009 0.000 0.292 149 I C -0.068 175.934 176.117 -0.192 0.000 1.046 149 I CA -0.025 61.248 61.300 -0.046 0.000 1.282 149 I CB 0.757 38.727 38.000 -0.050 0.000 1.409 149 I HN 0.686 nan 8.210 nan 0.000 0.484 150 D N 5.611 125.876 120.400 -0.226 0.000 2.837 150 D HA -0.206 4.439 4.640 0.009 0.000 0.230 150 D C 1.136 177.376 176.300 -0.101 0.000 1.152 150 D CA 1.449 55.344 54.000 -0.174 0.000 0.736 150 D CB -0.865 39.853 40.800 -0.137 0.000 1.084 150 D HN 1.123 nan 8.370 nan 0.000 0.429 151 G N -1.549 107.204 108.800 -0.078 0.000 2.241 151 G HA2 -0.306 3.659 3.960 0.009 0.000 0.244 151 G HA3 -0.306 3.659 3.960 0.009 0.000 0.244 151 G C 0.402 175.283 174.900 -0.031 0.000 0.998 151 G CA 0.452 45.525 45.100 -0.045 0.000 0.621 151 G HN 0.549 nan 8.290 nan 0.000 0.519 152 S N 0.936 116.610 115.700 -0.044 0.000 2.499 152 S HA 0.499 4.975 4.470 0.009 0.000 0.279 152 S C 0.093 174.690 174.600 -0.005 0.000 1.219 152 S CA -0.434 57.748 58.200 -0.029 0.000 1.062 152 S CB 1.981 65.152 63.200 -0.048 0.000 0.978 152 S HN 0.486 nan 8.310 nan 0.000 0.489 153 E N 2.288 122.498 120.200 0.017 0.000 2.373 153 E HA 0.178 4.533 4.350 0.009 0.000 0.267 153 E C -0.523 176.106 176.600 0.048 0.000 1.032 153 E CA -0.124 56.305 56.400 0.049 0.000 0.889 153 E CB 0.509 30.236 29.700 0.045 0.000 0.984 153 E HN 0.437 nan 8.360 nan 0.000 0.425 154 R N 3.200 123.750 120.500 0.084 0.000 2.532 154 R HA 0.152 4.498 4.340 0.009 0.000 0.297 154 R C 0.306 176.654 176.300 0.080 0.000 0.984 154 R CA -0.287 55.846 56.100 0.055 0.000 0.884 154 R CB 1.455 31.763 30.300 0.014 0.000 1.182 154 R HN 0.607 nan 8.270 nan 0.000 0.442 155 Q N 0.412 120.245 119.800 0.055 0.000 2.394 155 Q HA 0.062 4.407 4.340 0.009 0.000 0.218 155 Q C 0.164 176.188 176.000 0.040 0.000 0.907 155 Q CA 0.192 56.035 55.803 0.066 0.000 0.919 155 Q CB 0.375 29.148 28.738 0.058 0.000 1.051 155 Q HN 0.308 nan 8.270 nan 0.000 0.538 156 N N -0.092 118.615 118.700 0.013 0.000 2.514 156 N HA 0.209 4.954 4.740 0.009 0.000 0.277 156 N C 0.471 175.956 175.510 -0.041 0.000 1.126 156 N CA 1.403 54.451 53.050 -0.005 0.000 0.978 156 N CB 1.025 39.510 38.487 -0.003 0.000 1.106 156 N HN 0.305 nan 8.380 nan 0.000 0.461 157 G N 1.254 110.028 108.800 -0.044 0.000 2.213 157 G HA2 -0.230 3.736 3.960 0.009 0.000 0.236 157 G HA3 -0.230 3.736 3.960 0.009 0.000 0.236 157 G C -0.284 174.555 174.900 -0.103 0.000 0.991 157 G CA 0.176 45.224 45.100 -0.086 0.000 0.629 157 G HN 0.592 nan 8.290 nan 0.000 0.517 158 V N 1.568 121.450 119.914 -0.054 0.000 2.470 158 V HA 0.561 4.687 4.120 0.009 0.000 0.276 158 V C 0.431 176.550 176.094 0.042 0.000 1.040 158 V CA 0.051 62.357 62.300 0.011 0.000 1.008 158 V CB 1.442 33.351 31.823 0.143 0.000 0.990 158 V HN 0.437 nan 8.190 nan 0.000 0.477 159 L N 5.316 126.562 121.223 0.038 0.000 2.319 159 L HA 0.593 4.938 4.340 0.009 0.000 0.281 159 L C -0.697 176.188 176.870 0.024 0.000 1.005 159 L CA 0.082 54.942 54.840 0.035 0.000 0.828 159 L CB 1.492 43.556 42.059 0.009 0.000 1.227 159 L HN 0.558 nan 8.230 nan 0.000 0.415 160 D N 3.449 123.859 120.400 0.016 0.000 2.441 160 D HA 0.230 4.875 4.640 0.009 0.000 0.231 160 D C -0.797 175.428 176.300 -0.124 0.000 1.073 160 D CA 0.050 53.962 54.000 -0.146 0.000 0.850 160 D CB 1.876 42.557 40.800 -0.197 0.000 1.062 160 D HN 0.327 nan 8.370 nan 0.000 0.524 161 S N 2.758 118.367 115.700 -0.150 0.000 2.456 161 S HA 0.372 4.848 4.470 0.009 0.000 0.316 161 S C -0.602 173.991 174.600 -0.011 0.000 1.089 161 S CA -0.775 57.444 58.200 0.032 0.000 1.101 161 S CB 0.719 63.963 63.200 0.073 0.000 0.995 161 S HN 0.312 nan 8.310 nan 0.000 0.468 162 W N 3.448 124.829 121.300 0.136 0.000 2.438 162 W HA 0.306 4.971 4.660 0.009 0.000 0.324 162 W C 0.607 177.210 176.519 0.139 0.000 1.119 162 W CA -0.711 56.729 57.345 0.159 0.000 1.221 162 W CB 1.623 31.173 29.460 0.150 0.000 1.253 162 W HN 0.653 nan 8.180 nan 0.000 0.555 163 T N -0.505 114.257 114.554 0.347 0.000 2.922 163 T HA 0.333 4.688 4.350 0.009 0.000 0.285 163 T C -0.036 174.827 174.700 0.271 0.000 1.005 163 T CA -0.676 61.560 62.100 0.228 0.000 1.061 163 T CB 1.990 70.928 68.868 0.116 0.000 1.007 163 T HN 0.306 nan 8.240 nan 0.000 0.502 164 E N 0.552 120.858 120.200 0.176 0.000 2.376 164 E HA 0.213 4.569 4.350 0.009 0.000 0.254 164 E C 0.017 176.641 176.600 0.041 0.000 1.213 164 E CA -0.721 55.779 56.400 0.167 0.000 0.945 164 E CB 0.366 30.131 29.700 0.108 0.000 1.057 164 E HN 0.672 nan 8.360 nan 0.000 0.479 165 Q N 1.624 121.424 119.800 0.000 0.000 2.247 165 Q HA -0.078 4.267 4.340 0.009 0.000 0.288 165 Q C -1.025 174.858 176.000 -0.196 0.000 1.079 165 Q CA 0.360 56.000 55.803 -0.272 0.000 0.932 165 Q CB 0.296 28.981 28.738 -0.089 0.000 1.133 165 Q HN 0.258 nan 8.270 nan 0.000 0.377 166 D N 1.364 121.598 120.400 -0.276 0.000 2.389 166 D HA 0.043 4.689 4.640 0.009 0.000 0.247 166 D C 0.257 176.489 176.300 -0.113 0.000 1.128 166 D CA 0.373 54.274 54.000 -0.164 0.000 0.884 166 D CB 0.933 41.628 40.800 -0.175 0.000 1.194 166 D HN 0.601 nan 8.370 nan 0.000 0.441 167 S N 2.323 117.982 115.700 -0.068 0.000 2.593 167 S HA 0.072 4.547 4.470 0.009 0.000 0.217 167 S C 1.096 175.671 174.600 -0.042 0.000 0.966 167 S CA 0.148 58.323 58.200 -0.041 0.000 0.914 167 S CB 0.190 63.378 63.200 -0.019 0.000 0.776 167 S HN 0.404 nan 8.310 nan 0.000 0.523 168 K N 1.805 122.172 120.400 -0.056 0.000 2.167 168 K HA 0.096 4.422 4.320 0.009 0.000 0.214 168 K C 0.788 177.355 176.600 -0.056 0.000 1.024 168 K CA 1.015 57.273 56.287 -0.049 0.000 0.951 168 K CB -0.068 32.404 32.500 -0.048 0.000 0.907 168 K HN 0.433 nan 8.250 nan 0.000 0.459 169 D N -0.333 120.025 120.400 -0.070 0.000 2.535 169 D HA 0.077 4.723 4.640 0.009 0.000 0.229 169 D C -0.740 175.500 176.300 -0.100 0.000 1.238 169 D CA -0.108 53.849 54.000 -0.072 0.000 0.824 169 D CB 0.608 41.375 40.800 -0.056 0.000 1.045 169 D HN 0.029 nan 8.370 nan 0.000 0.500 170 S N -0.223 115.401 115.700 -0.127 0.000 3.706 170 S HA -0.140 4.336 4.470 0.009 0.000 0.363 170 S C 0.194 174.669 174.600 -0.208 0.000 0.999 170 S CA 0.922 59.017 58.200 -0.175 0.000 1.143 170 S CB -2.655 60.453 63.200 -0.154 0.000 0.902 170 S HN 0.761 nan 8.310 nan 0.000 0.476 171 T N -0.870 113.540 114.554 -0.240 0.000 2.829 171 T HA 0.711 5.067 4.350 0.009 0.000 0.280 171 T C -0.373 174.083 174.700 -0.406 0.000 0.999 171 T CA -0.730 61.236 62.100 -0.224 0.000 0.983 171 T CB 1.057 69.849 68.868 -0.128 0.000 0.968 171 T HN 0.194 nan 8.240 nan 0.000 0.446 172 Y N 1.271 121.356 120.300 -0.358 0.000 2.335 172 Y HA 0.611 5.166 4.550 0.009 0.000 0.323 172 Y C 1.063 176.349 175.900 -1.023 0.000 1.224 172 Y CA -0.377 57.401 58.100 -0.536 0.000 1.241 172 Y CB 1.678 39.893 38.460 -0.409 0.000 1.235 172 Y HN 0.918 nan 8.280 nan 0.000 0.492 173 S N 3.612 119.145 115.700 -0.279 0.000 2.533 173 S HA 0.773 5.248 4.470 0.009 0.000 0.271 173 S C -1.145 173.574 174.600 0.199 0.000 1.143 173 S CA -0.906 57.274 58.200 -0.033 0.000 0.891 173 S CB 0.770 63.965 63.200 -0.008 0.000 1.105 173 S HN 0.731 nan 8.310 nan 0.000 0.468 174 M N 1.960 121.713 119.600 0.255 0.000 2.619 174 M HA 0.830 5.315 4.480 0.009 0.000 0.297 174 M C -0.945 175.372 176.300 0.028 0.000 1.229 174 M CA -0.606 54.650 55.300 -0.073 0.000 0.860 174 M CB 2.370 34.536 32.600 -0.724 0.000 1.741 174 M HN 0.626 nan 8.290 nan 0.000 0.462 175 S N 0.702 116.382 115.700 -0.035 0.000 2.519 175 S HA 0.628 5.103 4.470 0.009 0.000 0.309 175 S C -0.770 173.772 174.600 -0.097 0.000 1.100 175 S CA -0.669 57.548 58.200 0.030 0.000 1.059 175 S CB 1.643 64.947 63.200 0.174 0.000 1.008 175 S HN 0.771 nan 8.310 nan 0.000 0.478 176 S N 2.643 118.303 115.700 -0.067 0.000 2.474 176 S HA 0.492 4.968 4.470 0.009 0.000 0.320 176 S C -0.560 174.173 174.600 0.221 0.000 1.067 176 S CA -0.478 57.776 58.200 0.090 0.000 1.127 176 S CB -0.051 63.212 63.200 0.107 0.000 0.971 176 S HN 0.771 nan 8.310 nan 0.000 0.472 177 T N 5.988 120.597 114.554 0.091 0.000 2.781 177 T HA 0.315 4.670 4.350 0.009 0.000 0.305 177 T C -0.416 174.220 174.700 -0.107 0.000 1.001 177 T CA -0.375 61.718 62.100 -0.011 0.000 0.950 177 T CB 0.476 69.308 68.868 -0.061 0.000 0.955 177 T HN 0.506 nan 8.240 nan 0.000 0.471 178 L N 4.839 125.856 121.223 -0.343 0.000 2.268 178 L HA 0.392 4.738 4.340 0.009 0.000 0.289 178 L C 0.075 176.694 176.870 -0.419 0.000 1.064 178 L CA 0.093 54.562 54.840 -0.620 0.000 0.824 178 L CB 0.309 41.450 42.059 -1.529 0.000 1.202 178 L HN 0.486 nan 8.230 nan 0.000 0.433 179 T N 6.606 121.000 114.554 -0.267 0.000 2.780 179 T HA 0.557 4.913 4.350 0.009 0.000 0.294 179 T C -0.025 174.567 174.700 -0.178 0.000 0.949 179 T CA -0.150 61.831 62.100 -0.197 0.000 1.074 179 T CB 0.398 69.189 68.868 -0.128 0.000 0.910 179 T HN 0.434 nan 8.240 nan 0.000 0.501 180 L N 1.645 122.767 121.223 -0.169 0.000 2.309 180 L HA 0.647 4.992 4.340 0.009 0.000 0.261 180 L C 0.594 177.422 176.870 -0.070 0.000 1.021 180 L CA -1.189 53.589 54.840 -0.103 0.000 0.823 180 L CB 1.965 43.980 42.059 -0.074 0.000 1.366 180 L HN 0.463 nan 8.230 nan 0.000 0.423 181 T N -0.603 113.943 114.554 -0.013 0.000 2.806 181 T HA 0.139 4.494 4.350 0.009 0.000 0.290 181 T C 0.809 175.540 174.700 0.051 0.000 0.966 181 T CA -0.341 61.761 62.100 0.002 0.000 1.060 181 T CB 0.962 69.838 68.868 0.013 0.000 0.927 181 T HN 0.696 nan 8.240 nan 0.000 0.485 182 K N 2.675 123.092 120.400 0.029 0.000 2.097 182 K HA -0.125 4.201 4.320 0.009 0.000 0.206 182 K C 1.068 177.752 176.600 0.140 0.000 1.049 182 K CA 1.678 58.018 56.287 0.087 0.000 0.933 182 K CB -0.024 32.492 32.500 0.026 0.000 0.717 182 K HN 0.651 nan 8.250 nan 0.000 0.442 183 D N 0.414 120.862 120.400 0.081 0.000 2.309 183 D HA -0.155 4.490 4.640 0.009 0.000 0.212 183 D C 1.543 177.886 176.300 0.071 0.000 0.968 183 D CA 0.966 55.005 54.000 0.065 0.000 0.882 183 D CB 0.195 41.017 40.800 0.037 0.000 0.918 183 D HN 0.463 nan 8.370 nan 0.000 0.503 184 E N -1.008 119.255 120.200 0.105 0.000 2.290 184 E HA -0.082 4.274 4.350 0.009 0.000 0.197 184 E C 1.690 178.410 176.600 0.201 0.000 0.948 184 E CA -0.228 56.245 56.400 0.122 0.000 0.895 184 E CB 0.164 29.940 29.700 0.127 0.000 0.865 184 E HN 0.204 nan 8.360 nan 0.000 0.486 185 Y N 2.085 122.444 120.300 0.098 0.000 2.274 185 Y HA -0.153 4.402 4.550 0.009 0.000 0.290 185 Y C 1.891 177.899 175.900 0.181 0.000 1.145 185 Y CA 1.609 59.796 58.100 0.144 0.000 1.203 185 Y CB 0.265 38.749 38.460 0.041 0.000 0.984 185 Y HN -0.001 nan 8.280 nan 0.000 0.533 186 E N 0.272 120.559 120.200 0.145 0.000 2.274 186 E HA -0.121 4.234 4.350 0.009 0.000 0.194 186 E C 2.046 178.620 176.600 -0.045 0.000 0.996 186 E CA 0.778 57.202 56.400 0.040 0.000 0.840 186 E CB -0.171 29.581 29.700 0.086 0.000 0.772 186 E HN 0.566 nan 8.360 nan 0.000 0.491 187 R N -0.288 120.172 120.500 -0.065 0.000 2.276 187 R HA 0.027 4.372 4.340 0.009 0.000 0.203 187 R C 0.765 176.850 176.300 -0.358 0.000 1.017 187 R CA 0.514 56.494 56.100 -0.201 0.000 1.010 187 R CB 0.213 30.368 30.300 -0.241 0.000 0.900 187 R HN 0.143 nan 8.270 nan 0.000 0.469 188 H N -1.375 117.633 119.070 -0.104 0.000 2.710 188 H HA 0.208 4.769 4.556 0.009 0.000 0.361 188 H C -0.067 175.057 175.328 -0.341 0.000 1.175 188 H CA -0.711 55.225 56.048 -0.187 0.000 1.206 188 H CB 1.819 31.494 29.762 -0.146 0.000 1.750 188 H HN -0.108 nan 8.280 nan 0.000 0.553 189 N N -0.219 118.318 118.700 -0.271 0.000 1.784 189 N HA -0.033 4.712 4.740 0.009 0.000 0.206 189 N C -0.288 174.720 175.510 -0.837 0.000 1.201 189 N CA 0.203 53.005 53.050 -0.413 0.000 1.029 189 N CB -0.142 38.204 38.487 -0.236 0.000 1.344 189 N HN 0.573 nan 8.380 nan 0.000 0.412 190 S N -0.541 114.795 115.700 -0.607 0.000 2.560 190 S HA 0.155 4.631 4.470 0.009 0.000 0.284 190 S C -1.008 173.079 174.600 -0.854 0.000 1.327 190 S CA -0.036 57.776 58.200 -0.645 0.000 1.055 190 S CB -0.253 62.752 63.200 -0.326 0.000 0.868 190 S HN 0.330 nan 8.310 nan 0.000 0.506 191 Y N 0.236 120.223 120.300 -0.522 0.000 2.376 191 Y HA 0.539 5.094 4.550 0.009 0.000 0.340 191 Y C 0.414 176.215 175.900 -0.164 0.000 0.965 191 Y CA -0.822 57.069 58.100 -0.348 0.000 1.078 191 Y CB 2.328 40.530 38.460 -0.429 0.000 1.193 191 Y HN 0.727 nan 8.280 nan 0.000 0.452 192 T N 2.174 116.834 114.554 0.177 0.000 2.861 192 T HA 0.503 4.858 4.350 0.009 0.000 0.287 192 T C -1.032 173.685 174.700 0.028 0.000 1.003 192 T CA -0.773 61.379 62.100 0.087 0.000 0.977 192 T CB 0.707 69.580 68.868 0.008 0.000 0.996 192 T HN 0.773 nan 8.240 nan 0.000 0.448 193 c N 1.971 120.439 118.600 -0.220 0.000 2.316 193 c HA 0.698 5.273 4.570 0.009 0.000 0.324 193 c C -0.018 173.852 174.090 -0.367 0.000 1.226 193 c CA -1.069 54.890 56.329 -0.617 0.000 1.450 193 c CB -0.548 41.254 42.510 -1.180 0.000 2.123 193 c HN 0.896 nan 8.230 nan 0.000 0.454 194 E N 1.751 121.775 120.200 -0.293 0.000 2.319 194 E HA 0.640 4.995 4.350 0.009 0.000 0.268 194 E C -0.159 176.327 176.600 -0.190 0.000 1.050 194 E CA -0.294 55.997 56.400 -0.182 0.000 0.878 194 E CB 1.793 31.425 29.700 -0.113 0.000 1.066 194 E HN 0.954 nan 8.360 nan 0.000 0.406 195 A N 2.005 124.744 122.820 -0.135 0.000 2.385 195 A HA 0.403 4.728 4.320 0.009 0.000 0.290 195 A C -0.727 176.815 177.584 -0.070 0.000 1.094 195 A CA -0.722 51.242 52.037 -0.122 0.000 0.729 195 A CB 1.209 20.122 19.000 -0.145 0.000 1.194 195 A HN 0.462 nan 8.150 nan 0.000 0.442 196 T N 3.157 117.684 114.554 -0.046 0.000 2.767 196 T HA 0.601 4.956 4.350 0.009 0.000 0.284 196 T C -0.409 174.310 174.700 0.032 0.000 0.973 196 T CA -0.088 62.005 62.100 -0.012 0.000 0.996 196 T CB 0.503 69.360 68.868 -0.018 0.000 0.927 196 T HN 0.723 nan 8.240 nan 0.000 0.456 197 H N 1.030 120.050 119.070 -0.083 0.000 2.966 197 H HA 0.339 4.900 4.556 0.009 0.000 0.330 197 H C 0.342 175.643 175.328 -0.044 0.000 1.292 197 H CA -0.729 55.267 56.048 -0.086 0.000 1.127 197 H CB 1.906 31.589 29.762 -0.131 0.000 1.863 197 H HN 0.458 nan 8.280 nan 0.000 0.543 198 K N -0.095 120.035 120.400 -0.450 0.000 2.283 198 K HA -0.043 4.282 4.320 0.009 0.000 0.202 198 K C 1.480 178.091 176.600 0.020 0.000 1.048 198 K CA 1.549 57.718 56.287 -0.196 0.000 0.948 198 K CB 0.190 32.532 32.500 -0.263 0.000 0.742 198 K HN 0.456 nan 8.250 nan 0.000 0.458 199 T N 0.374 115.046 114.554 0.197 0.000 2.821 199 T HA -0.086 4.270 4.350 0.009 0.000 0.267 199 T C 1.016 175.770 174.700 0.089 0.000 1.046 199 T CA 1.075 63.279 62.100 0.172 0.000 1.139 199 T CB -0.014 68.979 68.868 0.209 0.000 0.871 199 T HN 0.259 nan 8.240 nan 0.000 0.454 200 S N 0.599 116.342 115.700 0.072 0.000 2.548 200 S HA 0.410 4.886 4.470 0.009 0.000 0.276 200 S C 0.877 175.489 174.600 0.020 0.000 1.129 200 S CA -0.410 57.812 58.200 0.037 0.000 0.931 200 S CB 1.875 65.093 63.200 0.030 0.000 1.068 200 S HN 0.242 nan 8.310 nan 0.000 0.480 201 T N -0.080 114.479 114.554 0.008 0.000 2.867 201 T HA 0.053 4.408 4.350 0.009 0.000 0.268 201 T C 0.834 175.531 174.700 -0.004 0.000 1.057 201 T CA 0.702 62.801 62.100 -0.001 0.000 1.136 201 T CB -0.412 68.454 68.868 -0.003 0.000 0.874 201 T HN 0.535 nan 8.240 nan 0.000 0.466 202 S N 4.000 119.700 115.700 -0.002 0.000 2.505 202 S HA 0.349 4.824 4.470 0.009 0.000 0.276 202 S C -2.345 172.249 174.600 -0.010 0.000 1.274 202 S CA -1.150 57.046 58.200 -0.006 0.000 1.053 202 S CB 0.698 63.895 63.200 -0.005 0.000 0.919 202 S HN 0.385 nan 8.310 nan 0.000 0.490 203 P HA 0.112 nan 4.420 nan 0.000 0.267 203 P C -0.202 177.077 177.300 -0.035 0.000 1.209 203 P CA -0.250 62.832 63.100 -0.029 0.000 0.763 203 P CB 0.263 31.940 31.700 -0.037 0.000 0.816 204 I N 4.329 124.875 120.570 -0.040 0.000 2.505 204 I HA 0.053 4.229 4.170 0.009 0.000 0.287 204 I C -0.584 175.497 176.117 -0.060 0.000 1.104 204 I CA -0.151 61.123 61.300 -0.042 0.000 1.387 204 I CB 0.383 38.359 38.000 -0.040 0.000 1.404 204 I HN 0.012 nan 8.210 nan 0.000 0.528 205 V N 8.434 128.319 119.914 -0.049 0.000 2.435 205 V HA 0.415 4.540 4.120 0.009 0.000 0.290 205 V C -0.016 176.051 176.094 -0.045 0.000 1.030 205 V CA -0.640 61.627 62.300 -0.055 0.000 0.881 205 V CB 1.548 33.346 31.823 -0.041 0.000 0.983 205 V HN 0.624 nan 8.190 nan 0.000 0.445 206 K N 3.250 123.617 120.400 -0.055 0.000 2.545 206 K HA 0.629 4.954 4.320 0.009 0.000 0.252 206 K C -0.650 175.965 176.600 0.025 0.000 0.948 206 K CA -0.228 56.045 56.287 -0.024 0.000 0.827 206 K CB 2.103 34.573 32.500 -0.051 0.000 1.128 206 K HN 0.876 nan 8.250 nan 0.000 0.429 207 S N 2.191 117.935 115.700 0.073 0.000 2.667 207 S HA 0.828 5.303 4.470 0.009 0.000 0.292 207 S C -0.938 173.807 174.600 0.243 0.000 1.126 207 S CA -0.825 57.449 58.200 0.123 0.000 0.881 207 S CB 1.254 64.465 63.200 0.019 0.000 1.132 207 S HN 0.474 nan 8.310 nan 0.000 0.492 208 F N -0.848 119.145 119.950 0.072 0.000 2.615 208 F HA 0.575 5.107 4.527 0.009 0.000 0.312 208 F C -0.986 174.851 175.800 0.061 0.000 1.119 208 F CA -1.063 56.978 58.000 0.069 0.000 0.979 208 F CB 0.776 39.832 39.000 0.095 0.000 1.266 208 F HN 0.596 nan 8.300 nan 0.000 0.444 209 N N 3.204 121.932 118.700 0.046 0.000 2.530 209 N HA 0.116 4.862 4.740 0.009 0.000 0.273 209 N C 0.865 176.404 175.510 0.048 0.000 1.173 209 N CA -0.492 52.515 53.050 -0.072 0.000 0.967 209 N CB 1.424 39.896 38.487 -0.025 0.000 1.109 209 N HN 0.687 nan 8.380 nan 0.000 0.453 210 R N 2.255 122.697 120.500 -0.097 0.000 2.081 210 R HA -0.136 4.209 4.340 0.009 0.000 0.235 210 R C 0.205 176.581 176.300 0.126 0.000 1.131 210 R CA 1.485 57.623 56.100 0.062 0.000 0.960 210 R CB -0.368 29.860 30.300 -0.121 0.000 0.856 210 R HN 0.660 nan 8.270 nan 0.000 0.436 211 N N 1.582 120.313 118.700 0.052 0.000 2.683 211 N HA -0.030 4.715 4.740 0.009 0.000 0.256 211 N C -1.083 174.478 175.510 0.084 0.000 1.270 211 N CA 0.099 53.185 53.050 0.060 0.000 0.954 211 N CB -0.408 38.091 38.487 0.020 0.000 1.289 211 N HN 0.131 nan 8.380 nan 0.000 0.508 212 E N -0.728 119.557 120.200 0.140 0.000 2.414 212 E HA -0.245 4.111 4.350 0.009 0.000 0.173 212 E C -0.451 176.214 176.600 0.108 0.000 1.551 212 E CA 0.261 56.744 56.400 0.138 0.000 0.661 212 E CB -1.988 27.771 29.700 0.098 0.000 1.108 212 E HN 0.655 nan 8.360 nan 0.000 0.365 213 C N 0.000 119.380 119.300 0.134 0.000 2.653 213 C HA 0.000 4.465 4.460 0.009 0.000 0.325 213 C CA 0.000 59.074 59.018 0.093 0.000 1.963 213 C CB 0.000 27.789 27.740 0.082 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568