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 3kgp_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RHVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ADAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTIALPS MYNDPQFGTS cEITGFGKEQ STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHT 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.032 176.117 -0.142 0.000 1.063 16 I CA 0.000 61.209 61.300 -0.152 0.000 1.566 16 I CB 0.000 37.875 38.000 -0.208 0.000 1.214 17 I N 4.698 125.211 120.570 -0.095 0.000 2.395 17 I HA 0.551 4.722 4.170 0.000 0.000 0.289 17 I C 1.290 177.359 176.117 -0.080 0.000 1.023 17 I CA 0.845 62.102 61.300 -0.072 0.000 1.350 17 I CB 0.419 38.399 38.000 -0.033 0.000 1.409 17 I HN 0.891 nan 8.210 nan 0.000 0.507 18 G N 4.827 113.578 108.800 -0.082 0.000 2.552 18 G HA2 0.112 4.072 3.960 0.000 0.000 0.265 18 G HA3 0.112 4.072 3.960 0.000 0.000 0.265 18 G C 0.429 175.248 174.900 -0.133 0.000 1.234 18 G CA 0.175 45.226 45.100 -0.081 0.000 0.944 18 G HN 1.686 nan 8.290 nan 0.000 0.568 19 G N -0.746 107.987 108.800 -0.112 0.000 2.562 19 G HA2 0.337 4.297 3.960 0.000 0.000 0.250 19 G HA3 0.337 4.297 3.960 0.000 0.000 0.250 19 G C 0.042 174.847 174.900 -0.160 0.000 1.269 19 G CA 1.541 46.558 45.100 -0.138 0.000 0.919 19 G HN 2.460 nan 8.290 nan 0.000 0.574 20 E N -1.544 118.532 120.200 -0.206 0.000 2.456 20 E HA 0.719 5.070 4.350 0.000 0.000 0.276 20 E C -1.169 175.245 176.600 -0.309 0.000 0.981 20 E CA -1.201 55.093 56.400 -0.176 0.000 0.814 20 E CB 1.234 30.899 29.700 -0.059 0.000 1.382 20 E HN 0.397 nan 8.360 nan 0.000 0.459 21 F N 0.174 120.081 119.950 -0.071 0.000 2.380 21 F HA 0.590 5.117 4.527 0.000 0.000 0.321 21 F C 0.883 176.626 175.800 -0.095 0.000 1.103 21 F CA 0.194 58.142 58.000 -0.086 0.000 1.067 21 F CB 2.038 41.004 39.000 -0.057 0.000 1.265 21 F HN 0.540 nan 8.300 nan 0.000 0.517 22 T N -0.690 113.907 114.554 0.071 0.000 2.711 22 T HA 0.579 4.929 4.350 0.000 0.000 0.302 22 T C -0.923 173.762 174.700 -0.024 0.000 1.373 22 T CA -0.456 61.634 62.100 -0.016 0.000 1.000 22 T CB 1.112 69.915 68.868 -0.108 0.000 1.483 22 T HN 0.787 nan 8.240 nan 0.000 0.499 23 T N 0.086 114.611 114.554 -0.047 0.000 2.910 23 T HA 0.552 4.902 4.350 0.000 0.000 0.287 23 T C 1.108 175.764 174.700 -0.072 0.000 1.050 23 T CA -0.653 61.427 62.100 -0.032 0.000 1.011 23 T CB 1.063 69.926 68.868 -0.007 0.000 1.195 23 T HN 0.421 nan 8.240 nan 0.000 0.540 24 I N 0.772 121.323 120.570 -0.031 0.000 2.567 24 I HA -0.028 4.142 4.170 0.000 0.000 0.257 24 I C 1.942 177.999 176.117 -0.100 0.000 1.184 24 I CA 1.330 62.604 61.300 -0.043 0.000 1.451 24 I CB -0.928 37.103 38.000 0.052 0.000 1.089 24 I HN 0.741 nan 8.210 nan 0.000 0.441 25 E N 0.411 120.567 120.200 -0.074 0.000 2.265 25 E HA -0.125 4.226 4.350 0.000 0.000 0.196 25 E C 1.416 177.931 176.600 -0.141 0.000 0.996 25 E CA 0.849 57.201 56.400 -0.081 0.000 0.832 25 E CB -0.309 29.368 29.700 -0.038 0.000 0.756 25 E HN 0.492 nan 8.360 nan 0.000 0.491 26 N N 0.305 118.903 118.700 -0.170 0.000 2.322 26 N HA 0.011 4.751 4.740 0.000 0.000 0.194 26 N C -0.102 175.182 175.510 -0.377 0.000 1.126 26 N CA 0.344 53.276 53.050 -0.197 0.000 0.845 26 N CB 0.754 39.163 38.487 -0.131 0.000 0.976 26 N HN 0.051 nan 8.380 nan 0.000 0.475 27 Q N -0.424 119.039 119.800 -0.562 0.000 3.311 27 Q HA 0.130 4.470 4.340 0.000 0.000 0.254 27 Q C -2.150 173.297 176.000 -0.922 0.000 0.716 27 Q CA -0.701 54.470 55.803 -1.053 0.000 0.965 27 Q CB 1.428 29.809 28.738 -0.595 0.000 1.538 27 Q HN 0.145 nan 8.270 nan 0.000 0.372 28 P HA -0.138 nan 4.420 nan 0.000 0.227 28 P C 0.636 177.908 177.300 -0.047 0.000 1.145 28 P CA 1.143 64.095 63.100 -0.248 0.000 0.769 28 P CB -0.204 31.442 31.700 -0.089 0.000 0.769 29 W N -2.318 119.071 121.300 0.148 0.000 3.177 29 W HA 0.370 5.030 4.660 0.000 0.000 0.309 29 W C 0.481 177.105 176.519 0.174 0.000 1.224 29 W CA -1.093 56.333 57.345 0.136 0.000 1.718 29 W CB -1.392 28.133 29.460 0.109 0.000 1.078 29 W HN -0.275 nan 8.180 nan 0.000 0.618 30 F N 3.139 123.072 119.950 -0.028 0.000 2.538 30 F HA 0.480 5.008 4.527 0.000 0.000 0.371 30 F C 0.294 176.205 175.800 0.184 0.000 1.087 30 F CA -0.713 57.352 58.000 0.108 0.000 1.250 30 F CB 0.576 39.559 39.000 -0.027 0.000 1.110 30 F HN -0.011 nan 8.300 nan 0.000 0.570 31 A N 5.343 127.816 122.820 -0.579 0.000 2.318 31 A HA 0.798 5.118 4.320 0.000 0.000 0.324 31 A C -0.979 176.338 177.584 -0.444 0.000 1.170 31 A CA -0.410 51.452 52.037 -0.292 0.000 0.810 31 A CB 0.782 19.733 19.000 -0.081 0.000 1.198 31 A HN 1.114 nan 8.150 nan 0.000 0.484 32 A N 3.065 125.957 122.820 0.120 0.000 2.249 32 A HA 0.659 4.979 4.320 0.000 0.000 0.314 32 A C -0.330 177.531 177.584 0.461 0.000 1.290 32 A CA -0.325 51.976 52.037 0.440 0.000 0.893 32 A CB -0.176 19.287 19.000 0.771 0.000 1.165 32 A HN 0.727 nan 8.150 nan 0.000 0.530 33 I N 2.523 123.193 120.570 0.166 0.000 2.359 33 I HA 0.448 4.618 4.170 0.000 0.000 0.294 33 I C -0.757 175.375 176.117 0.025 0.000 0.987 33 I CA -0.411 61.011 61.300 0.204 0.000 1.225 33 I CB 1.003 39.099 38.000 0.160 0.000 1.366 33 I HN 0.671 nan 8.210 nan 0.000 0.466 34 Y N 4.039 124.478 120.300 0.232 0.000 2.602 34 Y HA 0.664 5.215 4.550 0.000 0.000 0.342 34 Y C -0.116 175.871 175.900 0.146 0.000 1.029 34 Y CA -1.067 57.134 58.100 0.168 0.000 1.080 34 Y CB 2.050 40.636 38.460 0.211 0.000 1.284 34 Y HN 0.442 nan 8.280 nan 0.000 0.485 35 R N 0.707 121.311 120.500 0.174 0.000 2.686 35 R HA 0.456 4.797 4.340 0.000 0.000 0.286 35 R C 0.409 176.690 176.300 -0.033 0.000 0.969 35 R CA -0.544 55.492 56.100 -0.106 0.000 0.898 35 R CB 1.432 31.590 30.300 -0.238 0.000 1.183 35 R HN 0.821 nan 8.270 nan 0.000 0.456 36 R N 0.825 121.288 120.500 -0.061 0.000 2.096 36 R HA -0.127 4.213 4.340 0.000 0.000 0.229 36 R C 0.871 177.193 176.300 0.037 0.000 1.134 36 R CA 1.577 57.679 56.100 0.004 0.000 0.917 36 R CB -0.372 29.930 30.300 0.003 0.000 0.832 36 R HN 0.576 nan 8.270 nan 0.000 0.430 37 H N 0.979 120.015 119.070 -0.057 0.000 2.745 37 H HA 0.207 4.763 4.556 0.000 0.000 0.235 37 H C -1.177 174.132 175.328 -0.032 0.000 1.815 37 H CA -0.239 55.788 56.048 -0.035 0.000 1.321 37 H CB -0.306 29.436 29.762 -0.032 0.000 1.716 37 H HN -0.134 nan 8.280 nan 0.000 0.546 38 V N 4.788 124.715 119.914 0.022 0.000 2.385 38 V HA 0.210 4.330 4.120 0.000 0.000 0.269 38 V C 0.681 176.841 176.094 0.110 0.000 1.043 38 V CA -0.116 62.218 62.300 0.058 0.000 0.906 38 V CB 0.952 32.798 31.823 0.039 0.000 0.995 38 V HN 0.877 nan 8.190 nan 0.000 0.467 39 T N 1.963 116.601 114.554 0.139 0.000 2.930 39 T HA 0.583 4.933 4.350 0.000 0.000 0.290 39 T C -0.719 174.110 174.700 0.215 0.000 1.052 39 T CA -0.735 61.449 62.100 0.139 0.000 1.017 39 T CB 1.529 70.391 68.868 -0.011 0.000 1.137 39 T HN 0.335 nan 8.240 nan 0.000 0.511 40 Y N 1.142 121.391 120.300 -0.086 0.000 2.425 40 Y HA 0.443 4.993 4.550 0.000 0.000 0.331 40 Y C 0.605 176.397 175.900 -0.180 0.000 1.157 40 Y CA -0.308 57.571 58.100 -0.369 0.000 1.372 40 Y CB 0.566 38.795 38.460 -0.385 0.000 1.253 40 Y HN 0.509 nan 8.280 nan 0.000 0.536 41 V N 2.994 122.383 119.914 -0.875 0.000 2.784 41 V HA 0.141 4.262 4.120 0.000 0.000 0.231 41 V C 0.098 175.790 176.094 -0.670 0.000 1.128 41 V CA 0.488 62.476 62.300 -0.521 0.000 1.178 41 V CB 0.336 32.045 31.823 -0.190 0.000 0.943 41 V HN 0.821 nan 8.190 nan 0.000 0.500 42 c N -1.530 116.547 118.600 -0.871 0.000 3.295 42 c HA 0.698 5.268 4.570 0.000 0.000 0.341 42 c C 0.423 174.381 174.090 -0.219 0.000 1.418 42 c CA -0.606 55.453 56.329 -0.450 0.000 1.240 42 c CB 0.915 43.211 42.510 -0.357 0.000 1.562 42 c HN 0.598 nan 8.230 nan 0.000 0.457 43 G N -0.430 108.436 108.800 0.110 0.000 2.511 43 G HA2 0.777 4.738 3.960 0.000 0.000 0.316 43 G HA3 0.777 4.738 3.960 0.000 0.000 0.316 43 G C -0.265 174.594 174.900 -0.069 0.000 1.210 43 G CA 0.282 45.423 45.100 0.069 0.000 0.969 43 G HN 1.402 nan 8.290 nan 0.000 0.492 44 G N -1.706 106.939 108.800 -0.258 0.000 2.663 44 G HA2 0.564 4.524 3.960 0.000 0.000 0.299 44 G HA3 0.564 4.524 3.960 0.000 0.000 0.299 44 G C -1.388 173.510 174.900 -0.004 0.000 1.372 44 G CA -0.314 44.755 45.100 -0.050 0.000 0.781 44 G HN 0.889 nan 8.290 nan 0.000 0.491 45 S N -0.758 115.002 115.700 0.099 0.000 2.571 45 S HA 0.483 4.953 4.470 0.000 0.000 0.284 45 S C -1.108 173.584 174.600 0.152 0.000 1.128 45 S CA -0.452 57.863 58.200 0.192 0.000 0.970 45 S CB 1.742 65.065 63.200 0.205 0.000 1.039 45 S HN 0.744 nan 8.310 nan 0.000 0.485 46 L N 5.025 126.364 121.223 0.194 0.000 2.315 46 L HA 0.481 4.822 4.340 0.000 0.000 0.283 46 L C 0.568 177.515 176.870 0.127 0.000 1.089 46 L CA 0.169 55.094 54.840 0.143 0.000 0.833 46 L CB 0.113 42.260 42.059 0.145 0.000 1.170 46 L HN 0.818 nan 8.230 nan 0.000 0.442 47 I N 1.215 121.849 120.570 0.106 0.000 4.057 47 I HA 0.392 4.562 4.170 0.000 0.000 0.334 47 I C 0.226 176.392 176.117 0.082 0.000 1.308 47 I CA 0.191 61.532 61.300 0.070 0.000 1.125 47 I CB -0.063 37.969 38.000 0.053 0.000 1.034 47 I HN 0.605 nan 8.210 nan 0.000 0.401 48 S N -0.994 114.775 115.700 0.116 0.000 2.595 48 S HA 0.441 4.911 4.470 0.000 0.000 0.270 48 S C -2.575 172.077 174.600 0.086 0.000 1.145 48 S CA -0.793 57.477 58.200 0.116 0.000 0.825 48 S CB 1.267 64.569 63.200 0.169 0.000 1.107 48 S HN -0.234 nan 8.310 nan 0.000 0.461 49 P HA -0.034 nan 4.420 nan 0.000 0.217 49 P C 0.749 177.984 177.300 -0.108 0.000 1.151 49 P CA 1.553 64.647 63.100 -0.010 0.000 0.849 49 P CB -0.104 31.603 31.700 0.010 0.000 0.787 50 c N -5.128 113.402 118.600 -0.116 0.000 3.183 50 c HA 0.272 4.842 4.570 0.000 0.000 0.285 50 c C 0.174 173.943 174.090 -0.535 0.000 1.313 50 c CA -0.657 55.459 56.329 -0.355 0.000 1.711 50 c CB -1.467 40.788 42.510 -0.425 0.000 2.135 50 c HN 0.201 nan 8.230 nan 0.000 0.651 51 W N 0.110 121.347 121.300 -0.106 0.000 2.683 51 W HA 0.617 5.277 4.660 0.000 0.000 0.329 51 W C -0.783 175.691 176.519 -0.075 0.000 1.037 51 W CA -0.528 56.763 57.345 -0.089 0.000 1.232 51 W CB 1.061 30.485 29.460 -0.061 0.000 1.390 51 W HN -0.332 nan 8.180 nan 0.000 0.465 52 V N 5.529 125.543 119.914 0.166 0.000 2.459 52 V HA 0.435 4.555 4.120 0.000 0.000 0.295 52 V C -0.264 175.916 176.094 0.143 0.000 1.029 52 V CA -1.082 61.279 62.300 0.100 0.000 0.874 52 V CB 1.673 33.504 31.823 0.013 0.000 0.985 52 V HN 0.514 nan 8.190 nan 0.000 0.438 53 I N 4.010 124.658 120.570 0.131 0.000 2.392 53 I HA 0.668 4.838 4.170 0.000 0.000 0.295 53 I C 0.187 176.376 176.117 0.120 0.000 0.985 53 I CA 0.622 62.003 61.300 0.135 0.000 1.221 53 I CB 1.711 39.785 38.000 0.124 0.000 1.366 53 I HN 0.767 nan 8.210 nan 0.000 0.467 54 S N 4.621 120.401 115.700 0.133 0.000 2.973 54 S HA 0.825 5.295 4.470 0.000 0.000 0.317 54 S C -1.298 173.347 174.600 0.075 0.000 1.196 54 S CA -0.288 57.984 58.200 0.121 0.000 0.894 54 S CB 1.355 64.683 63.200 0.212 0.000 1.292 54 S HN 0.755 nan 8.310 nan 0.000 0.614 55 A N 0.858 123.673 122.820 -0.008 0.000 2.317 55 A HA 0.593 4.913 4.320 0.000 0.000 0.327 55 A C 0.839 178.322 177.584 -0.169 0.000 1.178 55 A CA -0.209 51.758 52.037 -0.117 0.000 0.817 55 A CB 0.614 19.486 19.000 -0.213 0.000 1.189 55 A HN 0.732 nan 8.150 nan 0.000 0.489 56 T N 1.021 115.483 114.554 -0.154 0.000 2.833 56 T HA -0.155 4.196 4.350 0.000 0.000 0.269 56 T C 1.688 176.112 174.700 -0.460 0.000 1.054 56 T CA 2.012 63.973 62.100 -0.232 0.000 1.135 56 T CB -0.482 68.150 68.868 -0.394 0.000 0.869 56 T HN 0.894 nan 8.240 nan 0.000 0.466 57 H N -0.654 118.112 119.070 -0.506 0.000 2.543 57 H HA 0.002 4.558 4.556 0.000 0.000 0.286 57 H C 1.849 176.986 175.328 -0.319 0.000 1.037 57 H CA 0.841 56.623 56.048 -0.444 0.000 1.250 57 H CB -0.797 28.812 29.762 -0.255 0.000 1.373 57 H HN 0.363 nan 8.280 nan 0.000 0.580 58 c N 0.567 118.676 118.600 -0.818 0.000 2.446 58 c HA 0.110 4.680 4.570 0.000 0.000 0.279 58 c C 0.712 174.254 174.090 -0.913 0.000 1.366 58 c CA 0.081 55.830 56.329 -0.967 0.000 1.763 58 c CB -1.016 40.643 42.510 -1.417 0.000 1.929 58 c HN 0.364 nan 8.230 nan 0.000 0.509 59 F N 0.053 119.891 119.950 -0.187 0.000 2.631 59 F HA 0.548 5.075 4.527 0.000 0.000 0.350 59 F C -1.472 174.291 175.800 -0.061 0.000 1.080 59 F CA -1.672 56.258 58.000 -0.117 0.000 1.026 59 F CB -0.379 38.456 39.000 -0.275 0.000 1.347 59 F HN -0.237 nan 8.300 nan 0.000 0.501 60 P HA 0.188 nan 4.420 nan 0.000 0.356 60 P C -0.402 176.995 177.300 0.162 0.000 1.257 60 P CA -0.195 63.000 63.100 0.158 0.000 1.231 60 P CB 0.955 32.713 31.700 0.097 0.000 1.583 61 K N 0.808 121.329 120.400 0.202 0.000 2.233 61 K HA 0.016 4.336 4.320 0.000 0.000 0.239 61 K C 0.776 177.529 176.600 0.255 0.000 1.064 61 K CA -0.086 56.299 56.287 0.163 0.000 0.884 61 K CB 0.223 32.784 32.500 0.102 0.000 1.166 61 K HN -0.219 nan 8.250 nan 0.000 0.512 62 E N -0.337 119.932 120.200 0.115 0.000 3.502 62 E HA -0.304 4.046 4.350 0.000 0.000 0.283 62 E C 0.438 177.058 176.600 0.032 0.000 0.748 62 E CA 2.016 58.452 56.400 0.061 0.000 0.920 62 E CB -0.691 29.026 29.700 0.028 0.000 1.475 62 E HN 0.630 nan 8.360 nan 0.000 0.459 63 D N -1.132 119.264 120.400 -0.006 0.000 2.350 63 D HA 0.006 4.646 4.640 0.000 0.000 0.213 63 D C 0.490 176.614 176.300 -0.293 0.000 1.031 63 D CA 0.341 54.235 54.000 -0.178 0.000 0.861 63 D CB 0.037 40.663 40.800 -0.291 0.000 0.926 63 D HN 0.232 nan 8.370 nan 0.000 0.520 64 Y N 0.328 120.673 120.300 0.075 0.000 2.376 64 Y HA 0.485 5.036 4.550 0.000 0.000 0.325 64 Y C 0.604 176.553 175.900 0.083 0.000 1.199 64 Y CA -0.600 57.561 58.100 0.103 0.000 1.206 64 Y CB 1.388 39.905 38.460 0.095 0.000 1.229 64 Y HN -0.330 nan 8.280 nan 0.000 0.480 65 I N 1.913 122.659 120.570 0.292 0.000 2.619 65 I HA 0.468 4.639 4.170 0.000 0.000 0.292 65 I C -1.342 174.926 176.117 0.252 0.000 1.100 65 I CA -0.947 60.453 61.300 0.166 0.000 1.043 65 I CB 2.058 40.115 38.000 0.095 0.000 1.239 65 I HN 0.202 nan 8.210 nan 0.000 0.420 66 V N 5.726 125.718 119.914 0.130 0.000 2.604 66 V HA 0.473 4.594 4.120 0.000 0.000 0.305 66 V C -1.173 175.011 176.094 0.151 0.000 1.043 66 V CA -0.712 61.726 62.300 0.229 0.000 0.888 66 V CB 1.925 33.853 31.823 0.175 0.000 0.995 66 V HN 0.442 nan 8.190 nan 0.000 0.429 67 Y N 3.919 124.430 120.300 0.351 0.000 2.485 67 Y HA 0.735 5.285 4.550 0.000 0.000 0.345 67 Y C -0.146 175.943 175.900 0.316 0.000 0.998 67 Y CA -0.780 57.514 58.100 0.323 0.000 1.059 67 Y CB 1.995 40.619 38.460 0.274 0.000 1.234 67 Y HN 0.362 nan 8.280 nan 0.000 0.461 68 L N 1.426 122.939 121.223 0.483 0.000 2.386 68 L HA 0.575 4.916 4.340 0.000 0.000 0.271 68 L C 0.500 177.555 176.870 0.308 0.000 0.993 68 L CA -0.818 54.236 54.840 0.356 0.000 0.819 68 L CB 2.106 44.370 42.059 0.342 0.000 1.294 68 L HN 0.937 nan 8.230 nan 0.000 0.414 69 G N 1.930 110.879 108.800 0.248 0.000 2.160 69 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 69 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 69 G C 0.058 175.077 174.900 0.199 0.000 1.022 69 G CA 0.164 45.379 45.100 0.191 0.000 0.741 69 G HN 0.640 nan 8.290 nan 0.000 0.508 70 R N -0.112 120.549 120.500 0.267 0.000 2.387 70 R HA 0.629 4.970 4.340 0.000 0.000 0.314 70 R C 0.976 177.473 176.300 0.329 0.000 0.958 70 R CA -0.058 56.195 56.100 0.256 0.000 0.846 70 R CB 0.854 31.307 30.300 0.254 0.000 1.147 70 R HN 0.053 nan 8.270 nan 0.000 0.447 71 S N 2.991 118.842 115.700 0.251 0.000 2.511 71 S HA 0.223 4.694 4.470 0.000 0.000 0.214 71 S C 0.150 174.991 174.600 0.401 0.000 0.997 71 S CA -0.020 58.334 58.200 0.257 0.000 0.908 71 S CB 0.315 63.588 63.200 0.121 0.000 0.803 71 S HN 0.547 nan 8.310 nan 0.000 0.504 72 R N 0.313 120.997 120.500 0.308 0.000 2.778 72 R HA 0.443 4.783 4.340 0.000 0.000 0.277 72 R C 0.441 176.651 176.300 -0.150 0.000 0.977 72 R CA -0.578 55.632 56.100 0.182 0.000 0.950 72 R CB 1.116 31.453 30.300 0.062 0.000 1.165 72 R HN 0.067 nan 8.270 nan 0.000 0.474 73 L N 1.130 122.099 121.223 -0.423 0.000 2.131 73 L HA 0.009 4.349 4.340 0.000 0.000 0.206 73 L C 0.383 177.105 176.870 -0.247 0.000 1.087 73 L CA 1.266 55.691 54.840 -0.692 0.000 0.767 73 L CB 0.155 41.771 42.059 -0.738 0.000 0.917 73 L HN 0.624 nan 8.230 nan 0.000 0.441 74 N N -0.879 117.725 118.700 -0.160 0.000 2.365 74 N HA 0.143 4.883 4.740 0.000 0.000 0.257 74 N C -0.790 174.656 175.510 -0.107 0.000 1.287 74 N CA 0.075 53.057 53.050 -0.112 0.000 0.882 74 N CB 1.416 39.861 38.487 -0.071 0.000 1.250 74 N HN -0.038 nan 8.380 nan 0.000 0.507 75 S N 0.620 116.252 115.700 -0.114 0.000 2.547 75 S HA 0.333 4.803 4.470 0.000 0.000 0.281 75 S C -0.461 174.077 174.600 -0.103 0.000 1.118 75 S CA -0.799 57.349 58.200 -0.086 0.000 0.947 75 S CB 1.786 64.959 63.200 -0.047 0.000 1.053 75 S HN 0.096 nan 8.310 nan 0.000 0.482 76 N N 2.701 121.344 118.700 -0.095 0.000 2.406 76 N HA 0.088 4.828 4.740 0.000 0.000 0.265 76 N C -0.365 175.130 175.510 -0.026 0.000 1.203 76 N CA 0.263 53.262 53.050 -0.084 0.000 0.945 76 N CB 0.531 38.987 38.487 -0.053 0.000 1.165 76 N HN 0.462 nan 8.380 nan 0.000 0.485 77 T N 1.907 116.458 114.554 -0.004 0.000 2.888 77 T HA -0.045 4.305 4.350 0.000 0.000 0.301 77 T C 0.844 175.569 174.700 0.042 0.000 1.001 77 T CA -0.087 62.034 62.100 0.034 0.000 1.147 77 T CB 0.673 69.584 68.868 0.072 0.000 0.931 77 T HN 0.385 nan 8.240 nan 0.000 0.541 78 Q N 1.696 121.516 119.800 0.033 0.000 2.269 78 Q HA 0.250 4.590 4.340 0.000 0.000 0.300 78 Q C 1.245 177.273 176.000 0.046 0.000 1.070 78 Q CA 1.111 56.934 55.803 0.033 0.000 0.957 78 Q CB -0.244 28.508 28.738 0.024 0.000 1.131 78 Q HN 1.050 nan 8.270 nan 0.000 0.377 79 G N 2.675 111.503 108.800 0.047 0.000 2.157 79 G HA2 -0.288 3.672 3.960 0.000 0.000 0.248 79 G HA3 -0.288 3.672 3.960 0.000 0.000 0.248 79 G C -0.276 174.674 174.900 0.083 0.000 0.979 79 G CA 0.323 45.457 45.100 0.057 0.000 0.650 79 G HN 0.771 nan 8.290 nan 0.000 0.529 80 E N 0.102 120.362 120.200 0.100 0.000 2.373 80 E HA 0.656 5.006 4.350 0.000 0.000 0.263 80 E C 0.321 176.995 176.600 0.124 0.000 1.073 80 E CA -0.632 55.863 56.400 0.158 0.000 0.894 80 E CB 0.836 30.662 29.700 0.209 0.000 1.008 80 E HN 0.333 nan 8.360 nan 0.000 0.420 81 M N 1.993 121.676 119.600 0.138 0.000 2.364 81 M HA 0.298 4.778 4.480 0.000 0.000 0.334 81 M C -0.366 175.724 176.300 -0.351 0.000 1.107 81 M CA -0.780 54.445 55.300 -0.125 0.000 0.988 81 M CB 2.111 34.683 32.600 -0.047 0.000 1.673 81 M HN 0.496 nan 8.290 nan 0.000 0.441 82 K N 2.855 122.819 120.400 -0.727 0.000 2.206 82 K HA 0.687 5.007 4.320 0.000 0.000 0.264 82 K C -1.935 174.080 176.600 -0.975 0.000 0.967 82 K CA -0.257 55.512 56.287 -0.863 0.000 0.844 82 K CB 1.082 33.195 32.500 -0.644 0.000 1.099 82 K HN 0.487 nan 8.250 nan 0.000 0.441 83 F N 1.333 121.098 119.950 -0.308 0.000 2.588 83 F HA 0.347 4.875 4.527 0.000 0.000 0.310 83 F C 0.246 175.962 175.800 -0.140 0.000 1.082 83 F CA -0.916 56.979 58.000 -0.175 0.000 0.929 83 F CB 1.941 40.865 39.000 -0.127 0.000 1.254 83 F HN 0.416 nan 8.300 nan 0.000 0.455 84 E N 0.522 120.776 120.200 0.090 0.000 2.280 84 E HA 0.489 4.839 4.350 0.000 0.000 0.264 84 E C -1.148 175.473 176.600 0.035 0.000 1.064 84 E CA -0.861 55.565 56.400 0.043 0.000 0.900 84 E CB 2.162 31.867 29.700 0.009 0.000 1.123 84 E HN 0.266 nan 8.360 nan 0.000 0.418 85 V N 2.687 122.612 119.914 0.019 0.000 2.304 85 V HA -0.005 4.115 4.120 0.000 0.000 0.262 85 V C 1.254 177.307 176.094 -0.068 0.000 1.061 85 V CA 0.188 62.459 62.300 -0.047 0.000 0.872 85 V CB 0.678 32.468 31.823 -0.055 0.000 1.077 85 V HN 0.753 nan 8.190 nan 0.000 0.480 86 E N 4.225 124.357 120.200 -0.114 0.000 2.265 86 E HA -0.117 4.233 4.350 0.000 0.000 0.196 86 E C 0.022 176.555 176.600 -0.111 0.000 0.996 86 E CA 0.859 57.191 56.400 -0.113 0.000 0.832 86 E CB 0.302 29.905 29.700 -0.161 0.000 0.756 86 E HN 0.853 nan 8.360 nan 0.000 0.491 87 N N -0.634 117.982 118.700 -0.141 0.000 2.516 87 N HA 0.260 5.000 4.740 0.000 0.000 0.268 87 N C -2.122 173.329 175.510 -0.099 0.000 1.096 87 N CA -0.593 52.404 53.050 -0.089 0.000 0.954 87 N CB 1.801 40.258 38.487 -0.050 0.000 1.676 87 N HN -0.083 nan 8.380 nan 0.000 0.490 88 L N 2.567 123.733 121.223 -0.096 0.000 2.342 88 L HA 0.643 4.984 4.340 0.000 0.000 0.276 88 L C -1.599 175.218 176.870 -0.088 0.000 0.997 88 L CA -0.450 54.275 54.840 -0.192 0.000 0.838 88 L CB 0.727 42.597 42.059 -0.314 0.000 1.224 88 L HN 0.588 nan 8.230 nan 0.000 0.416 89 I N 6.404 126.952 120.570 -0.036 0.000 2.354 89 I HA 0.354 4.525 4.170 0.000 0.000 0.286 89 I C -0.548 175.624 176.117 0.091 0.000 1.007 89 I CA -0.488 60.826 61.300 0.023 0.000 1.167 89 I CB 1.166 39.162 38.000 -0.006 0.000 1.320 89 I HN 0.441 nan 8.210 nan 0.000 0.458 90 L N 4.948 126.226 121.223 0.092 0.000 2.344 90 L HA 0.417 4.757 4.340 0.000 0.000 0.272 90 L C 0.067 177.061 176.870 0.208 0.000 1.035 90 L CA -0.932 53.979 54.840 0.118 0.000 0.807 90 L CB 1.135 43.218 42.059 0.039 0.000 1.237 90 L HN 0.533 nan 8.230 nan 0.000 0.442 91 H N 1.893 120.975 119.070 0.021 0.000 2.955 91 H HA 0.006 4.563 4.556 0.000 0.000 0.290 91 H C 1.071 176.440 175.328 0.067 0.000 1.047 91 H CA -0.119 55.880 56.048 -0.082 0.000 1.484 91 H CB 0.851 30.315 29.762 -0.497 0.000 1.501 91 H HN 0.551 nan 8.280 nan 0.000 0.521 92 K N 2.946 123.440 120.400 0.157 0.000 2.127 92 K HA -0.191 4.129 4.320 0.000 0.000 0.208 92 K C 0.109 176.871 176.600 0.270 0.000 1.047 92 K CA 1.829 58.236 56.287 0.199 0.000 0.927 92 K CB 0.193 32.786 32.500 0.156 0.000 0.716 92 K HN 0.568 nan 8.250 nan 0.000 0.450 93 D N 0.231 120.908 120.400 0.461 0.000 2.370 93 D HA -0.003 4.637 4.640 0.000 0.000 0.230 93 D C -0.367 176.035 176.300 0.171 0.000 1.143 93 D CA -0.169 54.004 54.000 0.288 0.000 0.834 93 D CB -0.312 40.654 40.800 0.276 0.000 0.944 93 D HN 0.198 nan 8.370 nan 0.000 0.504 94 Y N 2.602 122.951 120.300 0.081 0.000 2.457 94 Y HA 0.158 4.708 4.550 0.000 0.000 0.341 94 Y C 0.311 176.208 175.900 -0.004 0.000 1.240 94 Y CA -0.309 57.793 58.100 0.002 0.000 1.437 94 Y CB 0.618 39.080 38.460 0.002 0.000 1.328 94 Y HN -0.080 nan 8.280 nan 0.000 0.588 95 S N 3.628 118.724 115.700 -1.007 0.000 2.560 95 S HA 0.818 5.288 4.470 0.000 0.000 0.283 95 S C -1.419 172.696 174.600 -0.808 0.000 1.141 95 S CA -0.518 57.246 58.200 -0.727 0.000 0.902 95 S CB 0.573 63.546 63.200 -0.378 0.000 1.104 95 S HN 1.196 nan 8.310 nan 0.000 0.454 96 A N 1.596 124.076 122.820 -0.567 0.000 2.313 96 A HA 0.922 5.242 4.320 0.000 0.000 0.323 96 A C -0.677 176.817 177.584 -0.151 0.000 1.133 96 A CA -0.406 51.455 52.037 -0.293 0.000 0.847 96 A CB 0.089 18.940 19.000 -0.248 0.000 1.308 96 A HN 1.437 nan 8.150 nan 0.000 0.475 97 D N -0.814 119.512 120.400 -0.123 0.000 3.335 97 D HA 0.233 4.873 4.640 0.000 0.000 0.254 97 D C -0.026 176.162 176.300 -0.186 0.000 1.055 97 D CA 1.740 55.641 54.000 -0.165 0.000 0.971 97 D CB -1.721 39.013 40.800 -0.110 0.000 0.990 97 D HN 2.274 nan 8.370 nan 0.000 0.423 98 A N 0.887 122.882 122.820 -1.375 0.000 2.381 98 A HA -0.235 4.085 4.320 0.000 0.000 0.283 98 A C 0.239 177.146 177.584 -1.128 0.000 1.419 98 A CA 0.764 51.462 52.037 -2.230 0.000 0.727 98 A CB -1.789 16.303 19.000 -1.514 0.000 1.152 98 A HN 0.720 nan 8.150 nan 0.000 0.366 99 H N 1.749 120.228 119.070 -0.985 0.000 2.897 99 H HA 0.323 4.879 4.556 0.000 0.000 0.347 99 H C 0.650 175.786 175.328 -0.321 0.000 1.068 99 H CA 0.233 56.041 56.048 -0.400 0.000 1.426 99 H CB 0.459 30.213 29.762 -0.013 0.000 1.410 99 H HN 0.689 nan 8.280 nan 0.000 0.597 100 H N 2.381 121.341 119.070 -0.184 0.000 2.492 100 H HA 0.063 4.619 4.556 0.000 0.000 0.345 100 H C 0.329 175.606 175.328 -0.085 0.000 1.136 100 H CA -0.821 55.161 56.048 -0.110 0.000 1.202 100 H CB 1.330 30.996 29.762 -0.160 0.000 1.524 100 H HN 0.779 nan 8.280 nan 0.000 0.506 101 N N 1.797 120.518 118.700 0.034 0.000 2.727 101 N HA -0.201 4.539 4.740 0.000 0.000 0.249 101 N C -0.504 174.882 175.510 -0.207 0.000 1.048 101 N CA 0.688 53.596 53.050 -0.237 0.000 0.714 101 N CB -0.936 37.260 38.487 -0.485 0.000 0.959 101 N HN 0.643 nan 8.380 nan 0.000 0.544 102 D N 1.129 121.504 120.400 -0.042 0.000 2.545 102 D HA 0.378 5.019 4.640 0.000 0.000 0.227 102 D C 0.049 176.250 176.300 -0.165 0.000 1.150 102 D CA 0.164 54.218 54.000 0.090 0.000 1.046 102 D CB -0.234 40.747 40.800 0.301 0.000 1.098 102 D HN 0.467 nan 8.370 nan 0.000 0.502 103 I N 1.022 121.427 120.570 -0.276 0.000 2.692 103 I HA 0.640 4.810 4.170 0.000 0.000 0.293 103 I C -1.774 174.256 176.117 -0.144 0.000 1.200 103 I CA -0.591 60.531 61.300 -0.298 0.000 1.036 103 I CB 1.684 39.312 38.000 -0.619 0.000 1.258 103 I HN 0.249 nan 8.210 nan 0.000 0.421 104 A N 7.331 130.198 122.820 0.078 0.000 2.539 104 A HA 0.833 5.153 4.320 0.000 0.000 0.296 104 A C -2.069 175.663 177.584 0.247 0.000 1.073 104 A CA -0.532 51.638 52.037 0.222 0.000 0.700 104 A CB 1.812 20.917 19.000 0.175 0.000 1.296 104 A HN 0.632 nan 8.150 nan 0.000 0.405 105 L N 1.395 122.750 121.223 0.221 0.000 2.362 105 L HA 0.578 4.918 4.340 0.000 0.000 0.275 105 L C -1.445 175.526 176.870 0.168 0.000 0.998 105 L CA -0.675 54.275 54.840 0.183 0.000 0.820 105 L CB 1.798 43.877 42.059 0.033 0.000 1.270 105 L HN 0.587 nan 8.230 nan 0.000 0.415 106 L N 4.144 125.461 121.223 0.158 0.000 2.325 106 L HA 0.408 4.748 4.340 0.000 0.000 0.281 106 L C -0.098 176.728 176.870 -0.072 0.000 1.004 106 L CA -0.173 54.651 54.840 -0.026 0.000 0.823 106 L CB 1.611 43.562 42.059 -0.179 0.000 1.236 106 L HN 0.384 nan 8.230 nan 0.000 0.415 107 K N 4.949 125.121 120.400 -0.380 0.000 2.285 107 K HA 0.488 4.808 4.320 0.000 0.000 0.286 107 K C -0.392 175.899 176.600 -0.515 0.000 1.072 107 K CA -0.424 55.303 56.287 -0.932 0.000 0.913 107 K CB 0.541 32.278 32.500 -1.273 0.000 1.067 107 K HN 0.659 nan 8.250 nan 0.000 0.479 108 I N 1.281 121.559 120.570 -0.485 0.000 2.488 108 I HA 0.560 4.730 4.170 0.000 0.000 0.299 108 I C -0.434 175.540 176.117 -0.238 0.000 0.984 108 I CA -0.806 60.284 61.300 -0.351 0.000 1.250 108 I CB 1.488 39.133 38.000 -0.591 0.000 1.389 108 I HN 0.613 nan 8.210 nan 0.000 0.488 109 R N 4.275 124.776 120.500 0.001 0.000 2.692 109 R HA 0.440 4.780 4.340 0.000 0.000 0.269 109 R C -0.838 175.587 176.300 0.208 0.000 1.030 109 R CA -0.822 55.333 56.100 0.093 0.000 0.882 109 R CB 1.915 32.197 30.300 -0.029 0.000 1.250 109 R HN 0.874 nan 8.270 nan 0.000 0.465 110 R N 0.563 121.085 120.500 0.037 0.000 2.305 110 R HA -0.253 4.087 4.340 0.000 0.000 0.303 110 R C 0.163 176.549 176.300 0.143 0.000 0.969 110 R CA 1.027 57.165 56.100 0.063 0.000 1.020 110 R CB -0.363 29.972 30.300 0.059 0.000 0.784 110 R HN 0.608 nan 8.270 nan 0.000 0.428 111 c N 0.451 119.107 118.600 0.093 0.000 1.719 111 c HA 0.564 5.134 4.570 0.000 0.000 0.292 111 c C 0.984 175.183 174.090 0.182 0.000 3.002 111 c CA -0.175 56.179 56.329 0.041 0.000 1.822 111 c CB 0.110 42.570 42.510 -0.082 0.000 2.192 111 c HN 0.851 nan 8.230 nan 0.000 0.323 112 A N -0.068 122.742 122.820 -0.016 0.000 2.306 112 A HA 0.586 4.906 4.320 0.000 0.000 0.314 112 A C -0.865 176.784 177.584 0.109 0.000 1.164 112 A CA -0.192 51.913 52.037 0.114 0.000 0.822 112 A CB 0.198 19.163 19.000 -0.059 0.000 1.130 112 A HN 0.810 nan 8.150 nan 0.000 0.496 113 Q N 2.005 121.892 119.800 0.146 0.000 2.341 113 Q HA 0.379 4.719 4.340 0.000 0.000 0.268 113 Q C -2.555 173.506 176.000 0.101 0.000 1.013 113 Q CA -1.802 54.063 55.803 0.102 0.000 0.798 113 Q CB 1.430 30.223 28.738 0.091 0.000 1.253 113 Q HN 0.487 nan 8.270 nan 0.000 0.457 114 P HA -0.094 nan 4.420 nan 0.000 0.264 114 P C -0.646 176.703 177.300 0.082 0.000 1.179 114 P CA 0.454 63.608 63.100 0.091 0.000 0.763 114 P CB 0.716 32.466 31.700 0.083 0.000 0.806 115 S N 1.236 116.986 115.700 0.084 0.000 2.843 115 S HA 0.407 4.877 4.470 0.000 0.000 0.301 115 S C 0.754 175.394 174.600 0.066 0.000 1.206 115 S CA -0.926 57.315 58.200 0.070 0.000 0.875 115 S CB 1.279 64.522 63.200 0.071 0.000 1.248 115 S HN 0.326 nan 8.310 nan 0.000 0.555 116 R N 0.204 120.736 120.500 0.053 0.000 2.235 116 R HA 0.024 4.364 4.340 0.000 0.000 0.213 116 R C 1.395 177.717 176.300 0.038 0.000 1.059 116 R CA 1.738 57.864 56.100 0.043 0.000 0.997 116 R CB -0.474 29.846 30.300 0.034 0.000 0.884 116 R HN 0.852 nan 8.270 nan 0.000 0.462 117 T N -3.029 111.555 114.554 0.050 0.000 3.044 117 T HA 0.338 4.689 4.350 0.000 0.000 0.260 117 T C 0.475 175.219 174.700 0.072 0.000 1.019 117 T CA -0.375 61.754 62.100 0.049 0.000 0.921 117 T CB 0.260 69.166 68.868 0.062 0.000 1.053 117 T HN -0.002 nan 8.240 nan 0.000 0.533 118 I N 1.950 122.574 120.570 0.091 0.000 2.531 118 I HA 0.443 4.613 4.170 0.000 0.000 0.283 118 I C -1.154 175.044 176.117 0.136 0.000 1.083 118 I CA -0.712 60.662 61.300 0.123 0.000 1.071 118 I CB 1.693 39.779 38.000 0.144 0.000 1.210 118 I HN 0.066 nan 8.210 nan 0.000 0.450 119 Q N 3.088 122.995 119.800 0.180 0.000 2.495 119 Q HA 0.542 4.883 4.340 0.000 0.000 0.287 119 Q C -0.374 175.812 176.000 0.310 0.000 1.078 119 Q CA -0.711 55.227 55.803 0.225 0.000 0.793 119 Q CB 3.042 31.936 28.738 0.259 0.000 1.459 119 Q HN 0.719 nan 8.270 nan 0.000 0.422 120 T N -2.077 112.624 114.554 0.245 0.000 2.927 120 T HA 0.710 5.060 4.350 0.000 0.000 0.281 120 T C -0.126 174.652 174.700 0.129 0.000 0.998 120 T CA -0.623 61.596 62.100 0.199 0.000 1.019 120 T CB 0.933 69.864 68.868 0.104 0.000 1.061 120 T HN 0.421 nan 8.240 nan 0.000 0.518 121 I N 1.268 121.800 120.570 -0.064 0.000 2.474 121 I HA 0.662 4.833 4.170 0.000 0.000 0.294 121 I C 0.128 176.099 176.117 -0.244 0.000 1.005 121 I CA -0.992 60.047 61.300 -0.434 0.000 1.113 121 I CB 1.213 38.617 38.000 -0.995 0.000 1.289 121 I HN 1.053 nan 8.210 nan 0.000 0.436 122 A N 7.411 130.092 122.820 -0.232 0.000 2.407 122 A HA 0.552 4.872 4.320 0.000 0.000 0.248 122 A C -0.325 177.190 177.584 -0.115 0.000 1.082 122 A CA -0.306 51.655 52.037 -0.127 0.000 0.785 122 A CB 0.027 18.968 19.000 -0.098 0.000 1.020 122 A HN 0.768 nan 8.150 nan 0.000 0.489 123 L N 2.140 123.330 121.223 -0.056 0.000 2.439 123 L HA 0.389 4.729 4.340 0.000 0.000 0.259 123 L C -1.946 174.917 176.870 -0.012 0.000 1.129 123 L CA -1.918 52.907 54.840 -0.023 0.000 0.803 123 L CB 0.716 42.781 42.059 0.010 0.000 1.161 123 L HN 0.469 nan 8.230 nan 0.000 0.462 124 P HA 0.192 nan 4.420 nan 0.000 0.276 124 P C -1.010 176.314 177.300 0.040 0.000 1.261 124 P CA -0.501 62.612 63.100 0.022 0.000 0.800 124 P CB 0.748 32.473 31.700 0.041 0.000 1.066 125 S N 0.353 116.078 115.700 0.042 0.000 2.610 125 S HA 0.346 4.816 4.470 0.000 0.000 0.273 125 S C 0.373 175.024 174.600 0.085 0.000 1.274 125 S CA -0.599 57.631 58.200 0.050 0.000 1.023 125 S CB -0.070 63.152 63.200 0.036 0.000 0.962 125 S HN 0.385 nan 8.310 nan 0.000 0.523 126 M N 2.135 121.796 119.600 0.102 0.000 2.255 126 M HA 0.061 4.541 4.480 0.000 0.000 0.356 126 M C -0.701 175.762 176.300 0.272 0.000 1.338 126 M CA 0.361 55.772 55.300 0.186 0.000 0.962 126 M CB -0.966 31.730 32.600 0.161 0.000 1.877 126 M HN 0.695 nan 8.290 nan 0.000 0.463 127 Y N -0.169 120.106 120.300 -0.041 0.000 3.875 127 Y HA -0.261 4.289 4.550 0.000 0.000 0.216 127 Y C 0.009 175.934 175.900 0.043 0.000 1.148 127 Y CA 1.419 59.500 58.100 -0.032 0.000 1.629 127 Y CB -2.321 36.066 38.460 -0.122 0.000 1.506 127 Y HN 0.919 nan 8.280 nan 0.000 0.629 128 N N 1.817 120.611 118.700 0.157 0.000 2.609 128 N HA 0.264 5.004 4.740 0.000 0.000 0.234 128 N C -1.340 174.215 175.510 0.076 0.000 1.001 128 N CA -0.347 52.763 53.050 0.101 0.000 0.926 128 N CB 0.544 39.073 38.487 0.070 0.000 1.130 128 N HN 0.100 nan 8.380 nan 0.000 0.510 129 D N 2.286 122.730 120.400 0.073 0.000 2.457 129 D HA 0.417 5.057 4.640 0.000 0.000 0.240 129 D C -2.219 174.093 176.300 0.021 0.000 1.041 129 D CA -1.161 52.867 54.000 0.046 0.000 0.861 129 D CB 1.660 42.495 40.800 0.058 0.000 1.394 129 D HN 0.323 nan 8.370 nan 0.000 0.473 130 P HA 0.043 nan 4.420 nan 0.000 0.270 130 P C -0.053 177.227 177.300 -0.034 0.000 1.223 130 P CA -0.224 62.860 63.100 -0.026 0.000 0.785 130 P CB 0.734 32.412 31.700 -0.036 0.000 0.923 131 Q N 0.892 120.639 119.800 -0.089 0.000 2.492 131 Q HA 0.154 4.494 4.340 0.000 0.000 0.238 131 Q C -0.446 175.467 176.000 -0.144 0.000 1.045 131 Q CA -0.518 55.175 55.803 -0.183 0.000 0.934 131 Q CB 0.174 28.718 28.738 -0.323 0.000 1.276 131 Q HN 0.375 nan 8.270 nan 0.000 0.521 132 F N -0.061 119.882 119.950 -0.012 0.000 2.471 132 F HA 0.471 4.998 4.527 0.000 0.000 0.353 132 F C 1.139 176.921 175.800 -0.029 0.000 1.113 132 F CA 0.049 58.036 58.000 -0.021 0.000 1.262 132 F CB 0.244 39.236 39.000 -0.014 0.000 1.146 132 F HN 0.699 nan 8.300 nan 0.000 0.578 133 G N 1.292 110.205 108.800 0.189 0.000 2.213 133 G HA2 -0.238 3.722 3.960 0.000 0.000 0.226 133 G HA3 -0.238 3.722 3.960 0.000 0.000 0.226 133 G C 0.275 175.176 174.900 0.000 0.000 0.992 133 G CA -0.102 45.055 45.100 0.094 0.000 0.632 133 G HN 0.945 nan 8.290 nan 0.000 0.511 134 T N 1.913 116.453 114.554 -0.023 0.000 2.926 134 T HA 0.466 4.816 4.350 0.000 0.000 0.307 134 T C 0.578 175.249 174.700 -0.047 0.000 1.059 134 T CA 0.857 62.930 62.100 -0.044 0.000 1.122 134 T CB 1.240 70.078 68.868 -0.051 0.000 0.972 134 T HN 0.274 nan 8.240 nan 0.000 0.545 135 S N 1.784 117.454 115.700 -0.049 0.000 2.438 135 S HA 0.447 4.917 4.470 0.000 0.000 0.293 135 S C -0.030 174.535 174.600 -0.058 0.000 1.141 135 S CA -0.815 57.351 58.200 -0.055 0.000 1.080 135 S CB 0.043 63.215 63.200 -0.047 0.000 0.978 135 S HN 0.756 nan 8.310 nan 0.000 0.479 136 c N 2.355 120.910 118.600 -0.076 0.000 2.871 136 c HA 0.762 5.332 4.570 0.000 0.000 0.351 136 c C 0.035 174.082 174.090 -0.072 0.000 1.338 136 c CA -1.015 55.269 56.329 -0.076 0.000 1.686 136 c CB 1.327 43.767 42.510 -0.116 0.000 2.135 136 c HN 0.928 nan 8.230 nan 0.000 0.476 137 E N 0.802 120.973 120.200 -0.049 0.000 2.299 137 E HA 0.831 5.181 4.350 0.000 0.000 0.265 137 E C -1.485 175.100 176.600 -0.025 0.000 0.911 137 E CA -0.571 55.809 56.400 -0.035 0.000 0.789 137 E CB 1.843 31.542 29.700 -0.001 0.000 1.246 137 E HN 0.741 nan 8.360 nan 0.000 0.427 138 I N -1.635 118.918 120.570 -0.027 0.000 2.686 138 I HA 0.591 4.761 4.170 0.000 0.000 0.295 138 I C -1.027 175.056 176.117 -0.056 0.000 1.114 138 I CA -0.772 60.533 61.300 0.007 0.000 1.038 138 I CB 2.515 40.547 38.000 0.054 0.000 1.238 138 I HN 0.391 nan 8.210 nan 0.000 0.420 139 T N 3.015 117.530 114.554 -0.065 0.000 2.893 139 T HA 0.898 5.248 4.350 0.000 0.000 0.291 139 T C -0.108 174.348 174.700 -0.406 0.000 1.028 139 T CA -0.696 61.218 62.100 -0.311 0.000 0.995 139 T CB 1.885 70.500 68.868 -0.422 0.000 1.051 139 T HN 1.219 nan 8.240 nan 0.000 0.470 140 G N 0.250 108.661 108.800 -0.648 0.000 2.328 140 G HA2 0.450 4.410 3.960 0.000 0.000 0.295 140 G HA3 0.450 4.410 3.960 0.000 0.000 0.295 140 G C -1.305 173.278 174.900 -0.528 0.000 1.413 140 G CA -0.728 44.091 45.100 -0.468 0.000 0.817 140 G HN 0.502 nan 8.290 nan 0.000 0.546 141 F N 1.523 121.417 119.950 -0.094 0.000 2.647 141 F HA 0.403 4.930 4.527 0.000 0.000 0.300 141 F C 1.760 177.421 175.800 -0.231 0.000 1.106 141 F CA -0.070 57.824 58.000 -0.177 0.000 1.313 141 F CB 0.690 39.465 39.000 -0.374 0.000 1.007 141 F HN 0.647 nan 8.300 nan 0.000 0.536 142 G N 0.563 109.287 108.800 -0.126 0.000 2.716 142 G HA2 0.077 4.037 3.960 0.000 0.000 0.251 142 G HA3 0.077 4.037 3.960 0.000 0.000 0.251 142 G C 0.108 174.747 174.900 -0.435 0.000 1.224 142 G CA -0.626 44.249 45.100 -0.376 0.000 0.891 142 G HN 0.139 nan 8.290 nan 0.000 0.561 143 K N -0.205 119.889 120.400 -0.511 0.000 2.469 143 K HA 0.015 4.335 4.320 0.000 0.000 0.274 143 K C 1.052 177.565 176.600 -0.144 0.000 0.983 143 K CA 0.349 56.474 56.287 -0.270 0.000 0.974 143 K CB 0.890 33.292 32.500 -0.163 0.000 0.913 143 K HN 0.607 nan 8.250 nan 0.000 0.493 144 E N 1.309 121.466 120.200 -0.072 0.000 2.400 144 E HA -0.048 4.302 4.350 0.000 0.000 0.195 144 E C -0.198 176.384 176.600 -0.031 0.000 1.012 144 E CA 0.595 56.959 56.400 -0.059 0.000 0.875 144 E CB 0.504 30.193 29.700 -0.018 0.000 0.859 144 E HN 0.420 nan 8.360 nan 0.000 0.498 145 Q N -0.810 118.983 119.800 -0.011 0.000 2.320 145 Q HA 0.240 4.581 4.340 0.000 0.000 0.272 145 Q C 0.019 176.027 176.000 0.015 0.000 1.023 145 Q CA -0.264 55.543 55.803 0.006 0.000 0.855 145 Q CB 2.089 30.842 28.738 0.025 0.000 1.367 145 Q HN -0.095 nan 8.270 nan 0.000 0.406 146 S N 0.178 115.886 115.700 0.013 0.000 2.402 146 S HA -0.178 4.292 4.470 0.000 0.000 0.233 146 S C 1.669 176.296 174.600 0.046 0.000 1.030 146 S CA 2.186 60.399 58.200 0.022 0.000 1.003 146 S CB -0.177 63.033 63.200 0.017 0.000 0.813 146 S HN 0.848 nan 8.310 nan 0.000 0.477 147 T N -0.831 113.753 114.554 0.050 0.000 3.129 147 T HA 0.127 4.477 4.350 0.000 0.000 0.251 147 T C -0.005 174.755 174.700 0.100 0.000 1.117 147 T CA -0.237 61.904 62.100 0.068 0.000 1.034 147 T CB -0.209 68.689 68.868 0.051 0.000 0.968 147 T HN -0.001 nan 8.240 nan 0.000 0.526 148 D N 0.805 121.265 120.400 0.099 0.000 2.399 148 D HA 0.161 4.802 4.640 0.000 0.000 0.241 148 D C 0.281 176.707 176.300 0.210 0.000 1.133 148 D CA -0.294 53.788 54.000 0.137 0.000 0.890 148 D CB 0.735 41.598 40.800 0.105 0.000 1.201 148 D HN 0.289 nan 8.370 nan 0.000 0.432 149 Y N 1.304 121.662 120.300 0.096 0.000 2.441 149 Y HA 0.211 4.762 4.550 0.000 0.000 0.288 149 Y C 0.527 176.518 175.900 0.152 0.000 1.118 149 Y CA 0.186 58.349 58.100 0.104 0.000 1.215 149 Y CB 0.445 38.944 38.460 0.065 0.000 1.118 149 Y HN 0.245 nan 8.280 nan 0.000 0.547 150 L N 0.531 121.853 121.223 0.166 0.000 2.439 150 L HA 0.176 4.516 4.340 0.000 0.000 0.259 150 L C -1.045 176.016 176.870 0.319 0.000 1.129 150 L CA -0.866 54.053 54.840 0.132 0.000 0.803 150 L CB 0.342 42.485 42.059 0.140 0.000 1.161 150 L HN -0.016 nan 8.230 nan 0.000 0.462 151 Y N 0.687 120.977 120.300 -0.016 0.000 2.420 151 Y HA 0.401 4.951 4.550 0.000 0.000 0.334 151 Y C -1.858 174.070 175.900 0.046 0.000 1.094 151 Y CA -3.200 54.907 58.100 0.012 0.000 1.126 151 Y CB 0.586 39.035 38.460 -0.019 0.000 1.217 151 Y HN 0.324 nan 8.280 nan 0.000 0.462 152 P HA 0.046 nan 4.420 nan 0.000 0.269 152 P C -0.035 177.418 177.300 0.255 0.000 1.215 152 P CA 0.008 63.254 63.100 0.243 0.000 0.780 152 P CB 1.438 33.293 31.700 0.258 0.000 0.898 153 E N 0.129 120.453 120.200 0.206 0.000 2.250 153 E HA -0.061 4.289 4.350 0.000 0.000 0.192 153 E C 0.621 177.373 176.600 0.253 0.000 0.986 153 E CA 0.881 57.361 56.400 0.134 0.000 0.849 153 E CB 0.022 29.757 29.700 0.059 0.000 0.797 153 E HN 0.349 nan 8.360 nan 0.000 0.482 154 Q N 0.179 120.179 119.800 0.334 0.000 2.245 154 Q HA 0.358 4.698 4.340 0.000 0.000 0.256 154 Q C -1.062 175.172 176.000 0.391 0.000 0.942 154 Q CA -0.738 55.289 55.803 0.374 0.000 0.896 154 Q CB 1.163 30.047 28.738 0.242 0.000 1.272 154 Q HN 0.185 nan 8.270 nan 0.000 0.442 155 L N 2.761 124.055 121.223 0.117 0.000 2.467 155 L HA 0.288 4.628 4.340 0.000 0.000 0.270 155 L C -0.886 175.791 176.870 -0.323 0.000 1.205 155 L CA 0.917 55.445 54.840 -0.519 0.000 0.828 155 L CB 0.360 42.001 42.059 -0.697 0.000 1.101 155 L HN 0.669 nan 8.230 nan 0.000 0.479 156 K N 5.574 125.669 120.400 -0.508 0.000 2.443 156 K HA 0.730 5.050 4.320 0.000 0.000 0.251 156 K C -1.152 175.203 176.600 -0.408 0.000 0.972 156 K CA -0.800 55.204 56.287 -0.472 0.000 0.833 156 K CB 2.286 34.442 32.500 -0.574 0.000 1.317 156 K HN 0.759 nan 8.250 nan 0.000 0.441 157 M N -1.225 118.185 119.600 -0.316 0.000 2.520 157 M HA 0.591 5.071 4.480 0.000 0.000 0.283 157 M C -1.189 175.004 176.300 -0.178 0.000 1.237 157 M CA -0.550 54.611 55.300 -0.232 0.000 0.885 157 M CB 2.539 35.020 32.600 -0.198 0.000 1.727 157 M HN 0.554 nan 8.290 nan 0.000 0.468 158 T N 0.377 114.853 114.554 -0.129 0.000 2.731 158 T HA 0.734 5.084 4.350 0.000 0.000 0.300 158 T C -1.827 172.827 174.700 -0.077 0.000 1.283 158 T CA -0.457 61.581 62.100 -0.102 0.000 1.005 158 T CB 2.180 70.987 68.868 -0.102 0.000 1.420 158 T HN 0.657 nan 8.240 nan 0.000 0.503 159 V N 2.341 122.213 119.914 -0.071 0.000 2.581 159 V HA 0.853 4.973 4.120 0.000 0.000 0.303 159 V C -0.348 175.699 176.094 -0.078 0.000 1.041 159 V CA -0.450 61.809 62.300 -0.069 0.000 0.907 159 V CB 1.453 33.240 31.823 -0.061 0.000 0.994 159 V HN 0.872 nan 8.190 nan 0.000 0.442 160 V N 1.530 121.390 119.914 -0.090 0.000 3.012 160 V HA 0.652 4.772 4.120 0.000 0.000 0.307 160 V C -0.952 175.074 176.094 -0.113 0.000 1.166 160 V CA -1.151 61.085 62.300 -0.105 0.000 0.974 160 V CB 2.022 33.790 31.823 -0.092 0.000 1.040 160 V HN 0.768 nan 8.190 nan 0.000 0.428 161 K N 2.992 123.323 120.400 -0.116 0.000 2.183 161 K HA 0.616 4.936 4.320 0.000 0.000 0.274 161 K C -1.005 175.553 176.600 -0.070 0.000 1.009 161 K CA -0.834 55.400 56.287 -0.088 0.000 0.888 161 K CB 1.714 34.166 32.500 -0.079 0.000 1.078 161 K HN 0.528 nan 8.250 nan 0.000 0.459 162 L N 3.564 124.762 121.223 -0.041 0.000 2.490 162 L HA 0.109 4.450 4.340 0.000 0.000 0.274 162 L C 0.140 177.041 176.870 0.053 0.000 1.201 162 L CA 0.805 55.641 54.840 -0.006 0.000 0.869 162 L CB -0.076 41.991 42.059 0.014 0.000 1.123 162 L HN 0.486 nan 8.230 nan 0.000 0.484 163 I N 1.833 122.428 120.570 0.043 0.000 2.474 163 I HA 0.269 4.439 4.170 0.000 0.000 0.294 163 I C 0.307 176.432 176.117 0.013 0.000 1.005 163 I CA -0.712 60.602 61.300 0.024 0.000 1.113 163 I CB 1.937 39.960 38.000 0.039 0.000 1.289 163 I HN 0.720 nan 8.210 nan 0.000 0.436 164 S N 4.323 119.970 115.700 -0.088 0.000 2.566 164 S HA -0.049 4.421 4.470 0.000 0.000 0.280 164 S C 1.197 175.780 174.600 -0.027 0.000 1.343 164 S CA -0.066 58.086 58.200 -0.079 0.000 1.036 164 S CB 0.608 63.582 63.200 -0.376 0.000 0.866 164 S HN 0.748 nan 8.310 nan 0.000 0.526 165 H N 2.692 121.738 119.070 -0.040 0.000 2.387 165 H HA -0.086 4.470 4.556 0.000 0.000 0.299 165 H C 2.216 177.505 175.328 -0.066 0.000 1.090 165 H CA 2.173 58.205 56.048 -0.026 0.000 1.332 165 H CB -0.179 29.585 29.762 0.003 0.000 1.386 165 H HN 0.863 nan 8.280 nan 0.000 0.516 166 R N 0.626 121.188 120.500 0.103 0.000 2.073 166 R HA -0.145 4.195 4.340 0.000 0.000 0.234 166 R C 2.456 178.671 176.300 -0.142 0.000 1.134 166 R CA 1.963 58.069 56.100 0.010 0.000 0.952 166 R CB -0.158 30.113 30.300 -0.049 0.000 0.850 166 R HN 0.432 nan 8.270 nan 0.000 0.433 167 E N -0.547 119.503 120.200 -0.249 0.000 2.106 167 E HA -0.198 4.152 4.350 0.000 0.000 0.192 167 E C 1.785 178.012 176.600 -0.623 0.000 0.984 167 E CA 1.287 57.417 56.400 -0.451 0.000 0.806 167 E CB -0.157 29.280 29.700 -0.438 0.000 0.750 167 E HN 0.422 nan 8.360 nan 0.000 0.458 168 c N 0.917 119.326 118.600 -0.318 0.000 2.448 168 c HA 0.031 4.602 4.570 0.000 0.000 0.280 168 c C 2.190 176.211 174.090 -0.115 0.000 1.398 168 c CA 0.396 56.651 56.329 -0.124 0.000 1.774 168 c CB -0.935 41.569 42.510 -0.009 0.000 1.888 168 c HN 0.492 nan 8.230 nan 0.000 0.519 169 Q N 0.594 120.287 119.800 -0.179 0.000 2.294 169 Q HA -0.097 4.244 4.340 0.000 0.000 0.207 169 Q C 1.227 177.184 176.000 -0.073 0.000 0.887 169 Q CA 0.263 56.013 55.803 -0.089 0.000 0.987 169 Q CB -0.534 28.223 28.738 0.032 0.000 1.101 169 Q HN 0.895 nan 8.270 nan 0.000 0.447 170 H N -3.164 115.951 119.070 0.075 0.000 3.345 170 H HA -0.325 4.231 4.556 0.000 0.000 0.314 170 H C -0.447 174.907 175.328 0.044 0.000 0.916 170 H CA 1.799 57.879 56.048 0.053 0.000 1.229 170 H CB -1.392 28.411 29.762 0.067 0.000 1.377 170 H HN 0.493 nan 8.280 nan 0.000 0.327 171 Y N -0.536 119.540 120.300 -0.374 0.000 2.812 171 Y HA 0.270 4.820 4.550 0.000 0.000 0.212 171 Y C 1.542 177.209 175.900 -0.388 0.000 0.996 171 Y CA 0.038 57.872 58.100 -0.444 0.000 1.504 171 Y CB -0.441 37.778 38.460 -0.401 0.000 1.086 171 Y HN -0.044 nan 8.280 nan 0.000 0.537 172 Y N 0.731 121.124 120.300 0.155 0.000 2.555 172 Y HA 0.340 4.890 4.550 0.000 0.000 0.259 172 Y C 1.320 177.275 175.900 0.092 0.000 1.179 172 Y CA -0.307 57.871 58.100 0.131 0.000 1.230 172 Y CB 0.100 38.678 38.460 0.197 0.000 1.146 172 Y HN 0.626 nan 8.280 nan 0.000 0.526 173 G N 0.600 109.497 108.800 0.162 0.000 2.660 173 G HA2 -0.397 3.563 3.960 0.000 0.000 0.321 173 G HA3 -0.397 3.563 3.960 0.000 0.000 0.321 173 G C 1.512 176.475 174.900 0.105 0.000 1.246 173 G CA 1.089 46.252 45.100 0.105 0.000 1.000 173 G HN 0.301 nan 8.290 nan 0.000 0.550 174 S N 0.852 116.613 115.700 0.103 0.000 2.524 174 S HA 0.154 4.624 4.470 0.000 0.000 0.216 174 S C 1.780 176.442 174.600 0.103 0.000 0.987 174 S CA 1.187 59.447 58.200 0.100 0.000 0.909 174 S CB 0.190 63.440 63.200 0.084 0.000 0.781 174 S HN 0.623 nan 8.310 nan 0.000 0.521 175 E N 1.533 121.792 120.200 0.099 0.000 2.187 175 E HA -0.134 4.217 4.350 0.000 0.000 0.199 175 E C 0.676 177.319 176.600 0.073 0.000 1.004 175 E CA 1.017 57.433 56.400 0.026 0.000 0.813 175 E CB -0.335 29.338 29.700 -0.045 0.000 0.736 175 E HN 0.474 nan 8.360 nan 0.000 0.468 176 V N 0.567 120.574 119.914 0.154 0.000 2.461 176 V HA 0.283 4.403 4.120 0.000 0.000 0.275 176 V C 0.175 176.294 176.094 0.041 0.000 1.047 176 V CA -0.618 61.740 62.300 0.097 0.000 0.955 176 V CB 1.081 32.907 31.823 0.005 0.000 0.988 176 V HN 0.046 nan 8.190 nan 0.000 0.471 177 T N 0.527 115.134 114.554 0.089 0.000 2.949 177 T HA 0.408 4.759 4.350 0.000 0.000 0.287 177 T C 1.276 176.141 174.700 0.275 0.000 1.034 177 T CA 0.153 62.386 62.100 0.222 0.000 1.018 177 T CB 1.371 70.336 68.868 0.161 0.000 1.135 177 T HN 1.059 nan 8.240 nan 0.000 0.532 178 T N -1.604 113.119 114.554 0.281 0.000 3.025 178 T HA -0.025 4.325 4.350 0.000 0.000 0.270 178 T C 1.301 175.947 174.700 -0.091 0.000 1.126 178 T CA 0.747 62.937 62.100 0.150 0.000 1.105 178 T CB -0.480 68.405 68.868 0.029 0.000 0.884 178 T HN 0.679 nan 8.240 nan 0.000 0.522 179 K N 0.128 120.507 120.400 -0.034 0.000 2.487 179 K HA 0.306 4.626 4.320 0.000 0.000 0.192 179 K C 0.266 176.872 176.600 0.010 0.000 1.027 179 K CA 0.150 56.392 56.287 -0.075 0.000 1.054 179 K CB -0.013 32.565 32.500 0.129 0.000 0.824 179 K HN 0.483 nan 8.250 nan 0.000 0.510 180 M N 0.845 120.443 119.600 -0.003 0.000 2.602 180 M HA 0.414 4.894 4.480 0.000 0.000 0.312 180 M C -0.905 175.390 176.300 -0.009 0.000 1.181 180 M CA -0.753 54.553 55.300 0.011 0.000 0.910 180 M CB 2.198 34.816 32.600 0.029 0.000 1.723 180 M HN -0.154 nan 8.290 nan 0.000 0.459 181 L N 1.054 122.282 121.223 0.008 0.000 2.386 181 L HA 0.594 4.934 4.340 0.000 0.000 0.271 181 L C -1.306 175.600 176.870 0.059 0.000 0.993 181 L CA -0.766 54.086 54.840 0.021 0.000 0.819 181 L CB 2.243 44.307 42.059 0.008 0.000 1.294 181 L HN 0.780 nan 8.230 nan 0.000 0.414 182 c N 2.419 121.046 118.600 0.046 0.000 2.391 182 c HA 0.947 5.517 4.570 0.000 0.000 0.339 182 c C 0.326 174.460 174.090 0.074 0.000 1.205 182 c CA -0.538 55.843 56.329 0.088 0.000 1.937 182 c CB 1.033 43.603 42.510 0.100 0.000 2.341 182 c HN 0.878 nan 8.230 nan 0.000 0.516 183 A N 1.343 124.231 122.820 0.114 0.000 2.547 183 A HA 0.995 5.315 4.320 0.000 0.000 0.297 183 A C -0.543 177.055 177.584 0.023 0.000 1.056 183 A CA 0.346 52.386 52.037 0.005 0.000 0.688 183 A CB 1.323 20.221 19.000 -0.169 0.000 1.282 183 A HN 1.859 nan 8.150 nan 0.000 0.400 184 A N 0.134 122.894 122.820 -0.100 0.000 4.928 184 A HA 0.585 4.905 4.320 0.000 0.000 0.242 184 A C 0.205 177.597 177.584 -0.320 0.000 0.976 184 A CA 0.287 52.205 52.037 -0.198 0.000 0.612 184 A CB -0.495 18.303 19.000 -0.337 0.000 1.867 184 A HN 0.951 nan 8.150 nan 0.000 0.907 185 Q N -1.137 118.517 119.800 -0.243 0.000 2.315 185 Q HA -0.331 4.009 4.340 0.000 0.000 0.214 185 Q C -0.369 175.703 176.000 0.120 0.000 1.003 185 Q CA 2.276 58.067 55.803 -0.019 0.000 1.022 185 Q CB -0.966 27.779 28.738 0.011 0.000 1.108 185 Q HN 0.795 nan 8.270 nan 0.000 0.481 186 W N -0.530 120.751 121.300 -0.032 0.000 4.233 186 W HA -0.319 4.341 4.660 0.000 0.000 0.328 186 W C 1.299 177.795 176.519 -0.039 0.000 1.212 186 W CA 1.284 58.602 57.345 -0.045 0.000 0.752 186 W CB -2.172 27.250 29.460 -0.064 0.000 2.277 186 W HN 0.417 nan 8.180 nan 0.000 1.465 187 K N -0.316 120.137 120.400 0.087 0.000 2.418 187 K HA 0.141 4.462 4.320 0.000 0.000 0.195 187 K C 0.778 177.390 176.600 0.019 0.000 1.035 187 K CA 1.298 57.616 56.287 0.053 0.000 1.003 187 K CB 0.595 33.110 32.500 0.025 0.000 0.793 187 K HN 0.052 nan 8.250 nan 0.000 0.494 188 T N -0.352 114.202 114.554 0.001 0.000 2.909 188 T HA 0.382 4.732 4.350 0.000 0.000 0.299 188 T C -2.137 172.558 174.700 -0.008 0.000 1.073 188 T CA -0.613 61.476 62.100 -0.020 0.000 0.999 188 T CB 1.964 70.803 68.868 -0.048 0.000 1.098 188 T HN 0.306 nan 8.240 nan 0.000 0.477 189 D N 0.420 120.814 120.400 -0.009 0.000 2.808 189 D HA 0.327 4.967 4.640 0.000 0.000 0.294 189 D C -0.796 175.504 176.300 -0.000 0.000 1.278 189 D CA -0.170 53.841 54.000 0.018 0.000 0.756 189 D CB 1.258 42.087 40.800 0.048 0.000 1.271 189 D HN 0.654 nan 8.370 nan 0.000 0.425 190 S N -0.396 115.317 115.700 0.022 0.000 2.632 190 S HA 0.742 5.212 4.470 0.000 0.000 0.267 190 S C 0.151 174.724 174.600 -0.044 0.000 1.276 190 S CA -0.439 57.755 58.200 -0.010 0.000 0.998 190 S CB 1.426 64.632 63.200 0.011 0.000 0.953 190 S HN 0.707 nan 8.310 nan 0.000 0.547 191 c N 0.131 118.694 118.600 -0.062 0.000 3.311 191 c HA 0.469 5.039 4.570 0.000 0.000 0.366 191 c C -0.778 173.271 174.090 -0.069 0.000 1.694 191 c CA -0.563 55.727 56.329 -0.064 0.000 1.244 191 c CB 1.048 43.516 42.510 -0.071 0.000 2.038 191 c HN 1.037 nan 8.230 nan 0.000 0.436 192 Q N 0.364 120.128 119.800 -0.061 0.000 2.264 192 Q HA 0.357 4.697 4.340 0.000 0.000 0.296 192 Q C 0.967 176.887 176.000 -0.133 0.000 1.103 192 Q CA 1.680 57.465 55.803 -0.030 0.000 0.967 192 Q CB -0.012 28.739 28.738 0.022 0.000 1.090 192 Q HN 1.469 nan 8.270 nan 0.000 0.379 193 G N 3.973 112.788 108.800 0.024 0.000 2.201 193 G HA2 -0.171 3.789 3.960 0.000 0.000 0.212 193 G HA3 -0.171 3.789 3.960 0.000 0.000 0.212 193 G C 0.270 175.285 174.900 0.191 0.000 0.994 193 G CA 0.137 45.307 45.100 0.116 0.000 0.644 193 G HN 0.722 nan 8.290 nan 0.000 0.508 194 D N 0.942 121.395 120.400 0.089 0.000 2.360 194 D HA 0.194 4.834 4.640 0.000 0.000 0.210 194 D C 1.272 177.658 176.300 0.143 0.000 1.047 194 D CA 0.554 54.629 54.000 0.124 0.000 0.854 194 D CB 0.302 41.123 40.800 0.034 0.000 0.936 194 D HN 0.354 nan 8.370 nan 0.000 0.514 195 S N -0.399 115.365 115.700 0.106 0.000 2.558 195 S HA 0.294 4.764 4.470 0.000 0.000 0.287 195 S C 1.605 176.213 174.600 0.014 0.000 1.321 195 S CA 0.725 58.964 58.200 0.065 0.000 1.048 195 S CB 1.026 64.286 63.200 0.099 0.000 0.844 195 S HN 0.456 nan 8.310 nan 0.000 0.512 196 G N 1.587 110.386 108.800 -0.002 0.000 2.234 196 G HA2 -0.207 3.753 3.960 0.000 0.000 0.260 196 G HA3 -0.207 3.753 3.960 0.000 0.000 0.260 196 G C 0.444 175.416 174.900 0.121 0.000 0.987 196 G CA 0.018 45.124 45.100 0.009 0.000 0.625 196 G HN 1.153 nan 8.290 nan 0.000 0.532 197 G N 0.882 109.805 108.800 0.204 0.000 2.606 197 G HA2 0.559 4.519 3.960 0.000 0.000 0.252 197 G HA3 0.559 4.519 3.960 0.000 0.000 0.252 197 G C -1.871 173.207 174.900 0.296 0.000 1.206 197 G CA -0.150 45.157 45.100 0.345 0.000 0.861 197 G HN 0.372 nan 8.290 nan 0.000 0.561 198 P HA 0.262 nan 4.420 nan 0.000 0.288 198 P C -0.972 176.442 177.300 0.189 0.000 1.267 198 P CA -0.615 62.644 63.100 0.266 0.000 0.815 198 P CB 2.009 33.925 31.700 0.362 0.000 0.989 199 L N 4.651 125.927 121.223 0.088 0.000 2.301 199 L HA 0.339 4.680 4.340 0.000 0.000 0.278 199 L C -1.024 175.820 176.870 -0.044 0.000 1.022 199 L CA -0.583 54.216 54.840 -0.067 0.000 0.854 199 L CB 0.825 42.716 42.059 -0.280 0.000 1.226 199 L HN 0.031 nan 8.230 nan 0.000 0.429 200 V N 4.677 124.592 119.914 0.000 0.000 2.394 200 V HA 0.480 4.601 4.120 0.000 0.000 0.282 200 V C -0.133 175.944 176.094 -0.029 0.000 1.031 200 V CA -0.317 61.979 62.300 -0.006 0.000 0.881 200 V CB 1.189 33.070 31.823 0.097 0.000 0.982 200 V HN 0.893 nan 8.190 nan 0.000 0.451 201 c N 2.755 121.323 118.600 -0.053 0.000 2.667 201 c HA 0.635 5.205 4.570 0.000 0.000 0.323 201 c C 0.560 174.626 174.090 -0.040 0.000 1.214 201 c CA -0.772 55.529 56.329 -0.047 0.000 1.721 201 c CB 1.881 44.357 42.510 -0.058 0.000 2.275 201 c HN 0.768 nan 8.230 nan 0.000 0.491 202 S N 1.274 116.956 115.700 -0.029 0.000 2.410 202 S HA 0.630 5.100 4.470 0.000 0.000 0.304 202 S C -0.958 173.626 174.600 -0.027 0.000 1.095 202 S CA -0.325 57.861 58.200 -0.024 0.000 1.089 202 S CB -0.254 62.940 63.200 -0.011 0.000 0.968 202 S HN 0.572 nan 8.310 nan 0.000 0.480 203 L N 5.232 126.438 121.223 -0.028 0.000 2.318 203 L HA 0.418 4.758 4.340 0.000 0.000 0.277 203 L C 0.090 176.949 176.870 -0.018 0.000 1.008 203 L CA -0.310 54.516 54.840 -0.023 0.000 0.846 203 L CB 1.068 43.114 42.059 -0.021 0.000 1.220 203 L HN 0.865 nan 8.230 nan 0.000 0.423 204 Q N 2.112 121.902 119.800 -0.016 0.000 2.493 204 Q HA -0.208 4.132 4.340 0.000 0.000 0.278 204 Q C 0.935 176.928 176.000 -0.010 0.000 1.216 204 Q CA 0.686 56.482 55.803 -0.013 0.000 0.875 204 Q CB -1.638 27.094 28.738 -0.010 0.000 1.262 204 Q HN 1.137 nan 8.270 nan 0.000 0.468 205 G N 0.010 108.803 108.800 -0.010 0.000 2.143 205 G HA2 -0.374 3.587 3.960 0.000 0.000 0.248 205 G HA3 -0.374 3.587 3.960 0.000 0.000 0.248 205 G C -0.072 174.826 174.900 -0.004 0.000 0.991 205 G CA 0.435 45.532 45.100 -0.005 0.000 0.689 205 G HN 0.409 nan 8.290 nan 0.000 0.522 206 R N -0.205 120.287 120.500 -0.013 0.000 2.513 206 R HA 0.604 4.944 4.340 0.000 0.000 0.301 206 R C 0.452 176.727 176.300 -0.042 0.000 0.968 206 R CA -1.162 54.925 56.100 -0.022 0.000 0.872 206 R CB 0.406 30.691 30.300 -0.025 0.000 1.177 206 R HN 0.062 nan 8.270 nan 0.000 0.444 207 M N 3.409 122.977 119.600 -0.054 0.000 2.268 207 M HA 0.135 4.615 4.480 0.000 0.000 0.349 207 M C -0.522 175.667 176.300 -0.185 0.000 1.485 207 M CA 0.680 55.919 55.300 -0.101 0.000 1.094 207 M CB 0.589 33.132 32.600 -0.095 0.000 1.843 207 M HN 0.581 nan 8.290 nan 0.000 0.460 208 T N 3.692 118.150 114.554 -0.160 0.000 2.893 208 T HA 0.428 4.778 4.350 0.000 0.000 0.291 208 T C 0.073 174.674 174.700 -0.166 0.000 1.028 208 T CA -0.763 61.242 62.100 -0.158 0.000 0.995 208 T CB 2.154 70.972 68.868 -0.083 0.000 1.051 208 T HN 0.595 nan 8.240 nan 0.000 0.470 209 L N 3.384 124.506 121.223 -0.167 0.000 2.395 209 L HA 0.167 4.507 4.340 0.000 0.000 0.268 209 L C 0.977 177.820 176.870 -0.045 0.000 1.223 209 L CA 0.189 54.958 54.840 -0.118 0.000 1.093 209 L CB -0.294 41.701 42.059 -0.107 0.000 1.349 209 L HN 0.827 nan 8.230 nan 0.000 0.427 210 T N 1.827 116.354 114.554 -0.045 0.000 2.942 210 T HA 0.089 4.440 4.350 0.000 0.000 0.265 210 T C 0.755 175.449 174.700 -0.010 0.000 1.062 210 T CA 0.889 62.973 62.100 -0.026 0.000 1.139 210 T CB 0.210 69.046 68.868 -0.052 0.000 0.883 210 T HN 0.698 nan 8.240 nan 0.000 0.468 211 G N -0.152 108.640 108.800 -0.014 0.000 2.704 211 G HA2 0.657 4.617 3.960 0.000 0.000 0.293 211 G HA3 0.657 4.617 3.960 0.000 0.000 0.293 211 G C -1.795 173.177 174.900 0.120 0.000 1.421 211 G CA -0.792 44.331 45.100 0.039 0.000 0.870 211 G HN 0.252 nan 8.290 nan 0.000 0.492 212 I N 1.177 121.849 120.570 0.171 0.000 2.418 212 I HA 0.235 4.405 4.170 0.000 0.000 0.287 212 I C 0.184 176.423 176.117 0.203 0.000 1.008 212 I CA -1.018 60.383 61.300 0.168 0.000 1.104 212 I CB 2.166 40.205 38.000 0.065 0.000 1.264 212 I HN 0.167 nan 8.210 nan 0.000 0.438 213 V N 5.359 125.402 119.914 0.216 0.000 2.539 213 V HA -0.085 4.035 4.120 0.000 0.000 0.300 213 V C 0.929 176.980 176.094 -0.071 0.000 1.019 213 V CA 0.833 63.094 62.300 -0.065 0.000 1.160 213 V CB 0.698 32.527 31.823 0.010 0.000 0.901 213 V HN 0.978 nan 8.190 nan 0.000 0.481 214 S N 4.851 120.427 115.700 -0.206 0.000 3.148 214 S HA 0.325 4.795 4.470 0.000 0.000 0.246 214 S C 0.013 174.657 174.600 0.073 0.000 1.041 214 S CA 0.129 58.370 58.200 0.068 0.000 0.813 214 S CB 0.532 63.806 63.200 0.124 0.000 0.813 214 S HN 0.910 nan 8.310 nan 0.000 0.546 215 W N -0.174 120.913 121.300 -0.354 0.000 2.895 215 W HA 0.621 5.281 4.660 0.000 0.000 0.377 215 W C -0.655 175.623 176.519 -0.402 0.000 1.191 215 W CA -0.498 56.580 57.345 -0.445 0.000 1.179 215 W CB 0.341 29.397 29.460 -0.672 0.000 1.469 215 W HN 0.585 nan 8.180 nan 0.000 0.577 216 G N 1.142 109.876 108.800 -0.110 0.000 2.377 216 G HA2 0.411 4.371 3.960 0.000 0.000 0.297 216 G HA3 0.411 4.371 3.960 0.000 0.000 0.297 216 G C -1.956 172.999 174.900 0.093 0.000 1.547 216 G CA -1.054 43.907 45.100 -0.233 0.000 0.833 216 G HN 0.686 nan 8.290 nan 0.000 0.583 220 c N -0.068 118.538 118.600 0.011 0.000 2.535 220 c HA 0.757 5.327 4.570 0.000 0.000 0.319 220 c C 0.942 175.048 174.090 0.027 0.000 1.171 220 c CA 0.489 56.825 56.329 0.013 0.000 1.394 220 c CB 0.323 42.831 42.510 -0.002 0.000 1.990 220 c HN 2.491 nan 8.230 nan 0.000 0.466 221 A N 2.996 125.854 122.820 0.063 0.000 2.560 221 A HA -0.166 4.155 4.320 0.000 0.000 0.299 221 A C 0.199 177.833 177.584 0.083 0.000 1.484 221 A CA 1.472 53.577 52.037 0.113 0.000 0.749 221 A CB -1.889 17.156 19.000 0.075 0.000 1.072 221 A HN 0.833 nan 8.150 nan 0.000 0.426 222 L N -1.673 119.555 121.223 0.009 0.000 2.644 222 L HA 0.354 4.694 4.340 0.000 0.000 0.213 222 L C 1.394 177.975 176.870 -0.483 0.000 1.622 222 L CA -0.375 54.369 54.840 -0.161 0.000 2.969 222 L CB -0.550 41.410 42.059 -0.166 0.000 2.760 222 L HN 0.276 nan 8.230 nan 0.000 0.871 223 D N 0.863 119.728 120.400 -2.558 0.000 3.044 223 D HA -0.182 4.459 4.640 0.000 0.000 0.205 223 D C -0.122 175.367 176.300 -1.351 0.000 1.166 223 D CA 1.222 54.175 54.000 -1.745 0.000 0.701 223 D CB -0.683 39.512 40.800 -1.008 0.000 1.028 223 D HN 0.210 nan 8.370 nan 0.000 0.396 224 K N -0.425 119.383 120.400 -0.986 0.000 2.842 224 K HA 0.301 4.621 4.320 0.000 0.000 0.176 224 K C -2.545 174.025 176.600 -0.049 0.000 1.080 224 K CA -1.630 54.287 56.287 -0.617 0.000 0.954 224 K CB 1.425 33.733 32.500 -0.320 0.000 1.203 224 K HN 0.047 nan 8.250 nan 0.000 0.611 225 P HA -0.032 nan 4.420 nan 0.000 0.271 225 P C 0.516 177.938 177.300 0.203 0.000 1.238 225 P CA -0.033 63.244 63.100 0.295 0.000 0.794 225 P CB 0.602 32.461 31.700 0.265 0.000 0.959 226 G N -0.327 108.534 108.800 0.101 0.000 2.395 226 G HA2 0.466 4.426 3.960 0.000 0.000 0.283 226 G HA3 0.466 4.426 3.960 0.000 0.000 0.283 226 G C -0.813 173.907 174.900 -0.300 0.000 1.178 226 G CA -0.322 44.690 45.100 -0.146 0.000 0.837 226 G HN 0.311 nan 8.290 nan 0.000 0.518 227 V N 1.902 121.310 119.914 -0.843 0.000 2.532 227 V HA 0.529 4.649 4.120 0.000 0.000 0.295 227 V C -0.896 174.717 176.094 -0.801 0.000 1.041 227 V CA -0.602 61.178 62.300 -0.866 0.000 0.926 227 V CB 1.045 31.777 31.823 -1.819 0.000 0.992 227 V HN 0.631 nan 8.190 nan 0.000 0.457 228 Y N 0.206 120.335 120.300 -0.286 0.000 2.492 228 Y HA 0.433 4.983 4.550 0.000 0.000 0.346 228 Y C 0.581 176.424 175.900 -0.096 0.000 0.997 228 Y CA -0.965 57.045 58.100 -0.149 0.000 1.025 228 Y CB 1.777 40.178 38.460 -0.098 0.000 1.263 228 Y HN 0.515 nan 8.280 nan 0.000 0.454 229 T N 3.235 117.827 114.554 0.064 0.000 2.817 229 T HA 0.082 4.432 4.350 0.000 0.000 0.295 229 T C 0.364 175.079 174.700 0.025 0.000 0.958 229 T CA -0.232 61.856 62.100 -0.020 0.000 1.157 229 T CB -0.114 68.648 68.868 -0.176 0.000 0.898 229 T HN 0.402 nan 8.240 nan 0.000 0.536 230 R N 3.980 124.523 120.500 0.071 0.000 2.387 230 R HA 0.141 4.481 4.340 0.000 0.000 0.321 230 R C 1.113 177.549 176.300 0.227 0.000 1.174 230 R CA -0.275 55.867 56.100 0.070 0.000 1.002 230 R CB -0.182 30.044 30.300 -0.123 0.000 1.028 230 R HN 0.521 nan 8.270 nan 0.000 0.482 231 V N 2.497 122.507 119.914 0.161 0.000 2.469 231 V HA -0.264 3.856 4.120 0.000 0.000 0.251 231 V C 2.033 178.287 176.094 0.266 0.000 1.064 231 V CA 2.257 64.682 62.300 0.208 0.000 1.066 231 V CB -0.325 31.563 31.823 0.109 0.000 0.667 231 V HN 0.867 nan 8.190 nan 0.000 0.461 232 S N -1.007 114.820 115.700 0.213 0.000 2.603 232 S HA -0.124 4.346 4.470 0.000 0.000 0.229 232 S C 1.327 175.968 174.600 0.069 0.000 0.972 232 S CA 0.849 59.147 58.200 0.163 0.000 0.935 232 S CB -0.520 62.760 63.200 0.133 0.000 0.769 232 S HN 0.736 nan 8.310 nan 0.000 0.536 233 H N -0.701 118.334 119.070 -0.058 0.000 2.652 233 H HA 0.430 4.986 4.556 0.000 0.000 0.274 233 H C -0.426 174.687 175.328 -0.358 0.000 1.021 233 H CA -0.445 55.400 56.048 -0.339 0.000 1.187 233 H CB 0.151 29.657 29.762 -0.427 0.000 1.505 233 H HN 0.506 nan 8.280 nan 0.000 0.530 234 F N -0.637 119.404 119.950 0.152 0.000 2.815 234 F HA 0.221 4.748 4.527 0.000 0.000 0.323 234 F C 1.078 177.040 175.800 0.270 0.000 1.151 234 F CA -0.078 58.057 58.000 0.225 0.000 1.191 234 F CB 0.246 39.360 39.000 0.190 0.000 1.069 234 F HN 0.011 nan 8.300 nan 0.000 0.514 235 L N 0.682 122.086 121.223 0.302 0.000 2.056 235 L HA -0.089 4.251 4.340 0.000 0.000 0.207 235 L C -0.442 176.542 176.870 0.189 0.000 1.078 235 L CA 1.394 56.364 54.840 0.217 0.000 0.749 235 L CB -1.448 40.698 42.059 0.145 0.000 0.901 235 L HN 0.052 nan 8.230 nan 0.000 0.433 236 P HA -0.199 nan 4.420 nan 0.000 0.218 236 P C 1.121 178.533 177.300 0.186 0.000 1.149 236 P CA 1.216 64.400 63.100 0.138 0.000 0.817 236 P CB -0.050 31.727 31.700 0.128 0.000 0.785 237 W N -0.142 121.248 121.300 0.149 0.000 2.476 237 W HA 0.006 4.666 4.660 0.000 0.000 0.281 237 W C 1.797 178.443 176.519 0.211 0.000 1.230 237 W CA 0.964 58.449 57.345 0.234 0.000 1.287 237 W CB -0.431 29.227 29.460 0.329 0.000 1.108 237 W HN -0.205 nan 8.180 nan 0.000 0.567 238 I N 0.227 120.957 120.570 0.266 0.000 2.277 238 I HA -0.208 3.962 4.170 0.000 0.000 0.243 238 I C 2.478 178.465 176.117 -0.216 0.000 1.094 238 I CA 1.198 62.494 61.300 -0.007 0.000 1.393 238 I CB -0.564 37.514 38.000 0.130 0.000 1.078 238 I HN -0.146 nan 8.210 nan 0.000 0.417 239 R N 0.784 121.211 120.500 -0.121 0.000 2.081 239 R HA -0.143 4.198 4.340 0.000 0.000 0.235 239 R C 2.630 178.782 176.300 -0.247 0.000 1.131 239 R CA 1.873 57.873 56.100 -0.166 0.000 0.960 239 R CB -0.422 29.828 30.300 -0.083 0.000 0.856 239 R HN 0.460 nan 8.270 nan 0.000 0.436 240 S N 0.321 115.862 115.700 -0.264 0.000 2.356 240 S HA -0.169 4.301 4.470 0.000 0.000 0.223 240 S C 1.740 176.013 174.600 -0.545 0.000 1.032 240 S CA 0.979 58.957 58.200 -0.369 0.000 1.005 240 S CB -0.507 62.455 63.200 -0.396 0.000 0.867 240 S HN 0.382 nan 8.310 nan 0.000 0.449 241 H N 2.405 121.128 119.070 -0.579 0.000 2.559 241 H HA 0.147 4.703 4.556 0.000 0.000 0.273 241 H C 1.140 175.985 175.328 -0.805 0.000 1.000 241 H CA 1.306 56.936 56.048 -0.698 0.000 1.195 241 H CB -0.319 28.788 29.762 -1.092 0.000 1.368 241 H HN 0.718 nan 8.280 nan 0.000 0.592 242 T N 0.000 114.103 114.554 -0.752 0.000 3.816 242 T HA 0.000 4.350 4.350 0.000 0.000 0.228 242 T CA 0.000 61.450 62.100 -1.083 0.000 1.349 242 T CB 0.000 68.058 68.868 -1.350 0.000 0.612 242 T HN 0.000 nan 8.240 nan 0.000 0.658