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 2o8w_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTIALPS MYNDPQFGTS cEITGFGKEQ STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDA 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 0.000 176.063 176.117 -0.091 0.000 1.063 16 I CA 0.000 61.244 61.300 -0.093 0.000 1.566 16 I CB 0.000 37.914 38.000 -0.143 0.000 1.214 17 I N 4.590 125.130 120.570 -0.051 0.000 2.371 17 I HA 0.562 4.731 4.170 -0.003 0.000 0.290 17 I C 1.281 177.363 176.117 -0.058 0.000 1.028 17 I CA 0.864 62.142 61.300 -0.038 0.000 1.345 17 I CB 0.418 38.419 38.000 0.002 0.000 1.407 17 I HN 0.895 nan 8.210 nan 0.000 0.501 18 G N 4.795 113.550 108.800 -0.075 0.000 2.552 18 G HA2 0.141 4.099 3.960 -0.003 0.000 0.265 18 G HA3 0.141 4.099 3.960 -0.003 0.000 0.265 18 G C 0.390 175.205 174.900 -0.142 0.000 1.234 18 G CA 0.139 45.187 45.100 -0.088 0.000 0.944 18 G HN 1.692 nan 8.290 nan 0.000 0.568 19 G N -0.877 107.850 108.800 -0.121 0.000 2.562 19 G HA2 0.370 4.328 3.960 -0.003 0.000 0.250 19 G HA3 0.370 4.328 3.960 -0.003 0.000 0.250 19 G C -0.051 174.732 174.900 -0.196 0.000 1.269 19 G CA 1.367 46.380 45.100 -0.146 0.000 0.919 19 G HN 2.497 nan 8.290 nan 0.000 0.574 20 E N -1.399 118.663 120.200 -0.231 0.000 2.408 20 E HA 0.683 5.031 4.350 -0.003 0.000 0.275 20 E C -1.019 175.405 176.600 -0.293 0.000 0.935 20 E CA -1.200 55.060 56.400 -0.233 0.000 0.775 20 E CB 1.325 30.969 29.700 -0.094 0.000 1.277 20 E HN 0.406 nan 8.360 nan 0.000 0.455 21 F N 0.568 120.481 119.950 -0.063 0.000 2.406 21 F HA 0.472 4.997 4.527 -0.003 0.000 0.327 21 F C 1.032 176.777 175.800 -0.091 0.000 1.153 21 F CA 0.501 58.454 58.000 -0.078 0.000 1.218 21 F CB 1.772 40.742 39.000 -0.050 0.000 1.215 21 F HN 0.508 nan 8.300 nan 0.000 0.570 22 T N -0.470 114.140 114.554 0.094 0.000 2.739 22 T HA 0.544 4.892 4.350 -0.003 0.000 0.303 22 T C -0.820 173.860 174.700 -0.033 0.000 1.389 22 T CA -0.523 61.569 62.100 -0.012 0.000 1.001 22 T CB 1.204 70.011 68.868 -0.101 0.000 1.436 22 T HN 0.791 nan 8.240 nan 0.000 0.500 23 T N 0.126 114.647 114.554 -0.055 0.000 2.927 23 T HA 0.545 4.893 4.350 -0.003 0.000 0.286 23 T C 1.236 175.884 174.700 -0.086 0.000 1.040 23 T CA -0.647 61.425 62.100 -0.046 0.000 1.010 23 T CB 1.059 69.915 68.868 -0.020 0.000 1.177 23 T HN 0.425 nan 8.240 nan 0.000 0.546 24 I N 1.504 122.044 120.570 -0.051 0.000 2.335 24 I HA -0.139 4.029 4.170 -0.003 0.000 0.251 24 I C 2.353 178.409 176.117 -0.102 0.000 1.129 24 I CA 1.480 62.743 61.300 -0.061 0.000 1.402 24 I CB -0.590 37.428 38.000 0.031 0.000 1.069 24 I HN 0.783 nan 8.210 nan 0.000 0.424 25 E N -0.305 119.853 120.200 -0.069 0.000 2.333 25 E HA -0.196 4.152 4.350 -0.003 0.000 0.198 25 E C 1.025 177.553 176.600 -0.120 0.000 1.007 25 E CA 0.813 57.171 56.400 -0.071 0.000 0.845 25 E CB -0.861 28.820 29.700 -0.030 0.000 0.766 25 E HN 0.565 nan 8.360 nan 0.000 0.507 26 N N 0.608 119.215 118.700 -0.154 0.000 2.336 26 N HA 0.009 4.747 4.740 -0.003 0.000 0.189 26 N C 0.036 175.344 175.510 -0.336 0.000 1.113 26 N CA 0.303 53.248 53.050 -0.176 0.000 0.858 26 N CB 0.573 38.986 38.487 -0.122 0.000 0.970 26 N HN 0.116 nan 8.380 nan 0.000 0.471 27 Q N -0.377 119.118 119.800 -0.509 0.000 3.311 27 Q HA 0.137 4.476 4.340 -0.003 0.000 0.254 27 Q C -2.155 173.309 176.000 -0.893 0.000 0.716 27 Q CA -0.742 54.471 55.803 -0.983 0.000 0.965 27 Q CB 1.534 29.907 28.738 -0.609 0.000 1.538 27 Q HN 0.151 nan 8.270 nan 0.000 0.372 28 P HA -0.134 nan 4.420 nan 0.000 0.227 28 P C 0.588 177.861 177.300 -0.045 0.000 1.145 28 P CA 1.102 64.063 63.100 -0.231 0.000 0.769 28 P CB -0.201 31.459 31.700 -0.066 0.000 0.769 29 W N -2.471 118.915 121.300 0.143 0.000 3.220 29 W HA 0.395 5.053 4.660 -0.003 0.000 0.328 29 W C 0.364 176.974 176.519 0.151 0.000 1.205 29 W CA -1.201 56.218 57.345 0.124 0.000 1.773 29 W CB -1.357 28.160 29.460 0.095 0.000 1.086 29 W HN -0.281 nan 8.180 nan 0.000 0.622 30 F N 3.155 123.037 119.950 -0.113 0.000 2.495 30 F HA 0.490 5.016 4.527 -0.002 0.000 0.365 30 F C 0.307 176.192 175.800 0.141 0.000 1.090 30 F CA -0.726 57.292 58.000 0.030 0.000 1.235 30 F CB 0.628 39.565 39.000 -0.105 0.000 1.119 30 F HN -0.005 nan 8.300 nan 0.000 0.562 31 A N 5.297 127.740 122.820 -0.629 0.000 2.318 31 A HA 0.793 5.111 4.320 -0.003 0.000 0.324 31 A C -0.987 176.356 177.584 -0.401 0.000 1.170 31 A CA -0.406 51.462 52.037 -0.282 0.000 0.810 31 A CB 0.733 19.665 19.000 -0.113 0.000 1.198 31 A HN 1.107 nan 8.150 nan 0.000 0.484 32 A N 3.136 126.059 122.820 0.171 0.000 2.249 32 A HA 0.661 4.980 4.320 -0.003 0.000 0.314 32 A C -0.399 177.429 177.584 0.407 0.000 1.290 32 A CA -0.301 52.023 52.037 0.477 0.000 0.893 32 A CB -0.177 19.312 19.000 0.814 0.000 1.165 32 A HN 0.725 nan 8.150 nan 0.000 0.530 33 I N 2.935 123.561 120.570 0.094 0.000 2.354 33 I HA 0.421 4.589 4.170 -0.003 0.000 0.292 33 I C -0.796 175.258 176.117 -0.105 0.000 0.989 33 I CA -0.374 60.988 61.300 0.103 0.000 1.188 33 I CB 0.928 38.989 38.000 0.102 0.000 1.342 33 I HN 0.672 nan 8.210 nan 0.000 0.457 34 Y N 4.500 124.945 120.300 0.241 0.000 2.659 34 Y HA 0.699 5.247 4.550 -0.003 0.000 0.333 34 Y C -0.005 175.982 175.900 0.145 0.000 1.064 34 Y CA -1.042 57.173 58.100 0.191 0.000 1.141 34 Y CB 1.773 40.386 38.460 0.255 0.000 1.316 34 Y HN 0.438 nan 8.280 nan 0.000 0.509 35 R N 1.130 121.744 120.500 0.190 0.000 2.621 35 R HA 0.492 4.830 4.340 -0.003 0.000 0.284 35 R C -1.339 174.934 176.300 -0.045 0.000 0.998 35 R CA -0.781 55.265 56.100 -0.090 0.000 0.895 35 R CB 1.419 31.539 30.300 -0.300 0.000 1.195 35 R HN 0.787 nan 8.270 nan 0.000 0.450 36 R N 1.809 122.258 120.500 -0.085 0.000 2.490 36 R HA 0.170 4.508 4.340 -0.003 0.000 0.278 36 R C -0.143 176.120 176.300 -0.062 0.000 1.069 36 R CA 0.204 56.276 56.100 -0.046 0.000 1.080 36 R CB 1.109 31.385 30.300 -0.040 0.000 1.030 36 R HN 0.998 nan 8.270 nan 0.000 0.491 37 S N -0.226 115.470 115.700 -0.006 0.000 4.095 37 S HA -0.179 4.289 4.470 -0.003 0.000 0.686 37 S C -0.050 174.555 174.600 0.008 0.000 1.195 37 S CA -0.225 57.974 58.200 -0.002 0.000 0.913 37 S CB -0.310 62.889 63.200 -0.001 0.000 1.471 37 S HN 0.357 nan 8.310 nan 0.000 0.343 38 V N 4.073 123.998 119.914 0.019 0.000 2.448 38 V HA 0.773 4.892 4.120 -0.003 0.000 0.295 38 V C 0.631 176.796 176.094 0.118 0.000 1.025 38 V CA -0.025 62.310 62.300 0.060 0.000 0.859 38 V CB 1.525 33.368 31.823 0.034 0.000 0.988 38 V HN 1.310 nan 8.190 nan 0.000 0.431 39 T N 1.367 116.024 114.554 0.170 0.000 2.908 39 T HA 0.614 4.962 4.350 -0.003 0.000 0.290 39 T C -0.759 174.128 174.700 0.313 0.000 1.034 39 T CA -0.666 61.550 62.100 0.192 0.000 1.010 39 T CB 1.567 70.477 68.868 0.071 0.000 1.068 39 T HN 0.410 nan 8.240 nan 0.000 0.481 40 Y N 1.962 122.328 120.300 0.109 0.000 2.497 40 Y HA 0.405 4.953 4.550 -0.003 0.000 0.334 40 Y C 0.639 176.517 175.900 -0.038 0.000 1.199 40 Y CA -0.145 57.868 58.100 -0.145 0.000 1.425 40 Y CB 0.576 38.938 38.460 -0.162 0.000 1.291 40 Y HN 0.521 nan 8.280 nan 0.000 0.562 41 V N 2.684 122.173 119.914 -0.708 0.000 2.840 41 V HA 0.140 4.258 4.120 -0.003 0.000 0.234 41 V C 0.109 175.837 176.094 -0.611 0.000 1.159 41 V CA 0.564 62.598 62.300 -0.444 0.000 1.194 41 V CB 0.457 32.171 31.823 -0.182 0.000 0.971 41 V HN 0.847 nan 8.190 nan 0.000 0.494 42 c N -1.712 116.355 118.600 -0.888 0.000 3.249 42 c HA 0.660 5.228 4.570 -0.003 0.000 0.350 42 c C 0.348 174.250 174.090 -0.314 0.000 1.431 42 c CA -0.604 55.418 56.329 -0.512 0.000 1.209 42 c CB 0.889 43.142 42.510 -0.429 0.000 1.546 42 c HN 0.565 nan 8.230 nan 0.000 0.450 43 G N -0.376 108.434 108.800 0.016 0.000 2.488 43 G HA2 0.767 4.725 3.960 -0.003 0.000 0.318 43 G HA3 0.767 4.725 3.960 -0.003 0.000 0.318 43 G C -0.326 174.493 174.900 -0.135 0.000 1.188 43 G CA 0.300 45.400 45.100 -0.000 0.000 0.944 43 G HN 1.403 nan 8.290 nan 0.000 0.495 44 G N -1.534 107.072 108.800 -0.323 0.000 2.687 44 G HA2 0.564 4.523 3.960 -0.003 0.000 0.291 44 G HA3 0.564 4.523 3.960 -0.003 0.000 0.291 44 G C -1.341 173.499 174.900 -0.099 0.000 1.420 44 G CA -0.355 44.675 45.100 -0.117 0.000 0.796 44 G HN 0.833 nan 8.290 nan 0.000 0.485 45 S N -0.650 115.081 115.700 0.051 0.000 2.557 45 S HA 0.433 4.902 4.470 -0.003 0.000 0.291 45 S C -0.903 173.783 174.600 0.143 0.000 1.116 45 S CA -0.464 57.842 58.200 0.176 0.000 0.992 45 S CB 1.699 65.031 63.200 0.221 0.000 1.028 45 S HN 0.701 nan 8.310 nan 0.000 0.484 46 L N 5.327 126.666 121.223 0.194 0.000 2.385 46 L HA 0.379 4.717 4.340 -0.003 0.000 0.281 46 L C 0.775 177.717 176.870 0.120 0.000 1.106 46 L CA 0.286 55.209 54.840 0.139 0.000 0.856 46 L CB -0.127 42.023 42.059 0.151 0.000 1.186 46 L HN 0.811 nan 8.230 nan 0.000 0.453 47 I N 1.072 121.700 120.570 0.095 0.000 3.645 47 I HA 0.313 4.481 4.170 -0.003 0.000 0.300 47 I C 0.416 176.577 176.117 0.072 0.000 1.260 47 I CA 0.259 61.593 61.300 0.057 0.000 1.365 47 I CB -0.096 37.930 38.000 0.043 0.000 1.077 47 I HN 0.621 nan 8.210 nan 0.000 0.439 48 S N -0.783 114.987 115.700 0.117 0.000 2.567 48 S HA 0.453 4.922 4.470 -0.003 0.000 0.270 48 S C -2.509 172.145 174.600 0.090 0.000 1.152 48 S CA -0.852 57.420 58.200 0.121 0.000 0.835 48 S CB 1.436 64.743 63.200 0.178 0.000 1.115 48 S HN -0.231 nan 8.310 nan 0.000 0.459 49 P HA -0.101 nan 4.420 nan 0.000 0.220 49 P C 0.794 178.024 177.300 -0.117 0.000 1.155 49 P CA 1.775 64.872 63.100 -0.006 0.000 0.880 49 P CB -0.116 31.595 31.700 0.018 0.000 0.790 50 c N -5.194 113.327 118.600 -0.132 0.000 3.038 50 c HA 0.253 4.821 4.570 -0.003 0.000 0.279 50 c C 0.245 173.954 174.090 -0.636 0.000 1.276 50 c CA -0.662 55.419 56.329 -0.414 0.000 1.697 50 c CB -1.556 40.658 42.510 -0.492 0.000 2.032 50 c HN 0.209 nan 8.230 nan 0.000 0.636 51 W N -0.054 121.170 121.300 -0.126 0.000 2.683 51 W HA 0.615 5.274 4.660 -0.001 0.000 0.329 51 W C -0.842 175.618 176.519 -0.098 0.000 1.037 51 W CA -0.546 56.732 57.345 -0.111 0.000 1.232 51 W CB 1.088 30.501 29.460 -0.079 0.000 1.390 51 W HN -0.346 nan 8.180 nan 0.000 0.465 52 V N 5.429 125.430 119.914 0.144 0.000 2.448 52 V HA 0.433 4.552 4.120 -0.003 0.000 0.295 52 V C -0.342 175.821 176.094 0.115 0.000 1.025 52 V CA -1.076 61.269 62.300 0.075 0.000 0.859 52 V CB 1.657 33.468 31.823 -0.020 0.000 0.988 52 V HN 0.518 nan 8.190 nan 0.000 0.431 53 I N 3.908 124.542 120.570 0.106 0.000 2.392 53 I HA 0.660 4.828 4.170 -0.003 0.000 0.295 53 I C 0.263 176.432 176.117 0.088 0.000 0.985 53 I CA 0.674 62.040 61.300 0.111 0.000 1.221 53 I CB 1.719 39.783 38.000 0.107 0.000 1.366 53 I HN 0.771 nan 8.210 nan 0.000 0.467 54 S N 4.574 120.333 115.700 0.098 0.000 3.121 54 S HA 0.846 5.314 4.470 -0.003 0.000 0.324 54 S C -1.288 173.335 174.600 0.038 0.000 1.192 54 S CA -0.263 57.988 58.200 0.085 0.000 0.937 54 S CB 1.332 64.642 63.200 0.184 0.000 1.336 54 S HN 0.744 nan 8.310 nan 0.000 0.664 55 A N 0.761 123.559 122.820 -0.037 0.000 2.330 55 A HA 0.609 4.928 4.320 -0.003 0.000 0.327 55 A C 0.805 178.280 177.584 -0.182 0.000 1.155 55 A CA -0.237 51.713 52.037 -0.145 0.000 0.803 55 A CB 0.789 19.639 19.000 -0.250 0.000 1.208 55 A HN 0.709 nan 8.150 nan 0.000 0.477 56 T N 1.074 115.530 114.554 -0.164 0.000 2.746 56 T HA -0.169 4.180 4.350 -0.003 0.000 0.267 56 T C 1.760 176.196 174.700 -0.440 0.000 1.039 56 T CA 2.077 64.037 62.100 -0.233 0.000 1.142 56 T CB -0.525 68.111 68.868 -0.387 0.000 0.866 56 T HN 0.901 nan 8.240 nan 0.000 0.444 57 H N -0.247 118.500 119.070 -0.539 0.000 2.518 57 H HA -0.065 4.490 4.556 -0.003 0.000 0.294 57 H C 1.908 177.000 175.328 -0.392 0.000 1.083 57 H CA 1.160 56.907 56.048 -0.502 0.000 1.264 57 H CB -0.934 28.484 29.762 -0.573 0.000 1.370 57 H HN 0.379 nan 8.280 nan 0.000 0.560 58 c N 0.459 118.543 118.600 -0.860 0.000 2.446 58 c HA 0.099 4.667 4.570 -0.003 0.000 0.279 58 c C 0.828 174.380 174.090 -0.896 0.000 1.366 58 c CA 0.075 55.815 56.329 -0.982 0.000 1.763 58 c CB -1.068 40.579 42.510 -1.440 0.000 1.929 58 c HN 0.353 nan 8.230 nan 0.000 0.509 59 F N 0.053 119.891 119.950 -0.186 0.000 2.631 59 F HA 0.536 5.060 4.527 -0.005 0.000 0.350 59 F C -1.355 174.417 175.800 -0.048 0.000 1.080 59 F CA -1.613 56.336 58.000 -0.085 0.000 1.026 59 F CB -0.441 38.413 39.000 -0.245 0.000 1.347 59 F HN -0.236 nan 8.300 nan 0.000 0.501 60 P HA 0.181 nan 4.420 nan 0.000 0.324 60 P C -0.320 177.073 177.300 0.154 0.000 1.230 60 P CA -0.163 63.027 63.100 0.149 0.000 1.049 60 P CB 0.895 32.648 31.700 0.089 0.000 1.516 61 K N 0.792 121.295 120.400 0.172 0.000 2.284 61 K HA -0.023 4.295 4.320 -0.003 0.000 0.243 61 K C 0.893 177.628 176.600 0.225 0.000 1.075 61 K CA -0.039 56.332 56.287 0.139 0.000 0.868 61 K CB 0.179 32.729 32.500 0.084 0.000 1.157 61 K HN -0.210 nan 8.250 nan 0.000 0.512 62 E N -0.235 120.023 120.200 0.098 0.000 3.820 62 E HA -0.332 4.016 4.350 -0.003 0.000 0.244 62 E C 0.757 177.378 176.600 0.034 0.000 0.698 62 E CA 2.119 58.552 56.400 0.054 0.000 0.976 62 E CB -0.671 29.044 29.700 0.025 0.000 1.529 62 E HN 0.623 nan 8.360 nan 0.000 0.419 63 D N -1.080 119.323 120.400 0.006 0.000 2.347 63 D HA -0.045 4.593 4.640 -0.003 0.000 0.213 63 D C 0.482 176.635 176.300 -0.244 0.000 0.985 63 D CA 0.513 54.421 54.000 -0.152 0.000 0.879 63 D CB -0.016 40.623 40.800 -0.268 0.000 0.919 63 D HN 0.256 nan 8.370 nan 0.000 0.526 64 Y N 0.159 120.486 120.300 0.044 0.000 2.335 64 Y HA 0.458 5.010 4.550 0.002 0.000 0.323 64 Y C 0.655 176.585 175.900 0.051 0.000 1.224 64 Y CA -0.527 57.615 58.100 0.071 0.000 1.241 64 Y CB 1.314 39.812 38.460 0.063 0.000 1.235 64 Y HN -0.318 nan 8.280 nan 0.000 0.492 65 I N 1.982 122.707 120.570 0.258 0.000 2.619 65 I HA 0.463 4.631 4.170 -0.003 0.000 0.292 65 I C -1.387 174.847 176.117 0.194 0.000 1.100 65 I CA -0.970 60.402 61.300 0.120 0.000 1.043 65 I CB 2.059 40.087 38.000 0.046 0.000 1.239 65 I HN 0.188 nan 8.210 nan 0.000 0.420 66 V N 5.824 125.781 119.914 0.072 0.000 2.540 66 V HA 0.455 4.573 4.120 -0.003 0.000 0.302 66 V C -1.194 174.970 176.094 0.117 0.000 1.035 66 V CA -0.684 61.722 62.300 0.177 0.000 0.873 66 V CB 1.880 33.783 31.823 0.135 0.000 0.992 66 V HN 0.433 nan 8.190 nan 0.000 0.428 67 Y N 4.242 124.768 120.300 0.376 0.000 2.429 67 Y HA 0.715 5.263 4.550 -0.003 0.000 0.342 67 Y C -0.032 176.068 175.900 0.335 0.000 1.004 67 Y CA -0.680 57.629 58.100 0.348 0.000 1.075 67 Y CB 1.862 40.519 38.460 0.328 0.000 1.214 67 Y HN 0.394 nan 8.280 nan 0.000 0.455 68 L N 1.302 122.825 121.223 0.501 0.000 2.342 68 L HA 0.603 4.941 4.340 -0.003 0.000 0.271 68 L C 0.689 177.751 176.870 0.320 0.000 1.008 68 L CA -0.921 54.145 54.840 0.377 0.000 0.818 68 L CB 2.013 44.302 42.059 0.383 0.000 1.296 68 L HN 0.921 nan 8.230 nan 0.000 0.427 69 G N 1.642 110.594 108.800 0.253 0.000 2.221 69 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.265 69 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.265 69 G C 0.033 175.051 174.900 0.197 0.000 1.041 69 G CA 0.404 45.618 45.100 0.190 0.000 0.807 69 G HN 0.638 nan 8.290 nan 0.000 0.502 70 R N -0.349 120.312 120.500 0.269 0.000 2.295 70 R HA 0.636 4.974 4.340 -0.003 0.000 0.324 70 R C 1.120 177.609 176.300 0.316 0.000 0.968 70 R CA 0.005 56.262 56.100 0.262 0.000 0.837 70 R CB 0.855 31.340 30.300 0.308 0.000 1.133 70 R HN 0.038 nan 8.270 nan 0.000 0.450 71 S N 3.185 119.022 115.700 0.228 0.000 2.511 71 S HA 0.257 4.725 4.470 -0.003 0.000 0.214 71 S C 0.172 174.991 174.600 0.364 0.000 0.997 71 S CA -0.070 58.263 58.200 0.222 0.000 0.908 71 S CB 0.256 63.512 63.200 0.093 0.000 0.803 71 S HN 0.539 nan 8.310 nan 0.000 0.504 72 R N 0.411 121.082 120.500 0.284 0.000 2.740 72 R HA 0.429 4.768 4.340 -0.003 0.000 0.282 72 R C 0.506 176.668 176.300 -0.229 0.000 0.969 72 R CA -0.566 55.610 56.100 0.127 0.000 0.918 72 R CB 1.300 31.610 30.300 0.016 0.000 1.175 72 R HN 0.061 nan 8.270 nan 0.000 0.464 73 L N 1.369 122.254 121.223 -0.563 0.000 2.005 73 L HA -0.091 4.247 4.340 -0.003 0.000 0.207 73 L C 0.594 177.302 176.870 -0.271 0.000 1.072 73 L CA 1.600 55.975 54.840 -0.776 0.000 0.744 73 L CB 0.075 41.729 42.059 -0.675 0.000 0.895 73 L HN 0.639 nan 8.230 nan 0.000 0.433 74 N N -0.298 118.287 118.700 -0.192 0.000 2.234 74 N HA 0.074 4.813 4.740 -0.003 0.000 0.227 74 N C -0.590 174.835 175.510 -0.142 0.000 1.151 74 N CA 0.239 53.206 53.050 -0.139 0.000 0.865 74 N CB 0.866 39.293 38.487 -0.100 0.000 1.066 74 N HN 0.228 nan 8.380 nan 0.000 0.515 75 S N -0.281 115.330 115.700 -0.148 0.000 2.540 75 S HA 0.402 4.871 4.470 -0.003 0.000 0.275 75 S C -0.590 173.928 174.600 -0.137 0.000 1.123 75 S CA -0.990 57.136 58.200 -0.124 0.000 0.907 75 S CB 1.901 65.051 63.200 -0.083 0.000 1.081 75 S HN -0.070 nan 8.310 nan 0.000 0.476 76 N N 1.828 120.446 118.700 -0.136 0.000 2.441 76 N HA 0.218 4.957 4.740 -0.003 0.000 0.251 76 N C -0.473 175.001 175.510 -0.060 0.000 1.242 76 N CA 0.394 53.367 53.050 -0.127 0.000 0.898 76 N CB 0.701 39.130 38.487 -0.097 0.000 1.100 76 N HN 0.704 nan 8.380 nan 0.000 0.443 77 T N 1.315 115.851 114.554 -0.030 0.000 2.794 77 T HA 0.110 4.459 4.350 -0.003 0.000 0.280 77 T C 0.347 175.058 174.700 0.019 0.000 0.987 77 T CA -0.565 61.541 62.100 0.010 0.000 0.993 77 T CB 1.405 70.302 68.868 0.048 0.000 0.939 77 T HN 0.350 nan 8.240 nan 0.000 0.449 78 Q N 1.533 121.342 119.800 0.014 0.000 2.269 78 Q HA 0.267 4.605 4.340 -0.003 0.000 0.300 78 Q C 1.238 177.257 176.000 0.031 0.000 1.070 78 Q CA 1.459 57.272 55.803 0.016 0.000 0.957 78 Q CB -0.216 28.528 28.738 0.011 0.000 1.131 78 Q HN 1.083 nan 8.270 nan 0.000 0.377 79 G N 2.600 111.420 108.800 0.033 0.000 2.176 79 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.253 79 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.253 79 G C -0.192 174.749 174.900 0.068 0.000 0.979 79 G CA 0.359 45.486 45.100 0.045 0.000 0.641 79 G HN 0.795 nan 8.290 nan 0.000 0.530 80 E N 0.173 120.422 120.200 0.081 0.000 2.408 80 E HA 0.610 4.958 4.350 -0.003 0.000 0.259 80 E C 0.397 177.069 176.600 0.121 0.000 1.110 80 E CA -0.354 56.127 56.400 0.134 0.000 0.929 80 E CB 0.619 30.412 29.700 0.154 0.000 0.971 80 E HN 0.372 nan 8.360 nan 0.000 0.438 81 M N 1.397 121.089 119.600 0.154 0.000 2.465 81 M HA 0.316 4.794 4.480 -0.003 0.000 0.316 81 M C -0.487 175.733 176.300 -0.134 0.000 1.121 81 M CA -0.854 54.414 55.300 -0.053 0.000 0.934 81 M CB 2.301 34.846 32.600 -0.093 0.000 1.692 81 M HN 0.507 nan 8.290 nan 0.000 0.444 82 K N 2.401 122.532 120.400 -0.448 0.000 2.244 82 K HA 0.709 5.028 4.320 -0.003 0.000 0.260 82 K C -1.952 174.187 176.600 -0.769 0.000 0.951 82 K CA -0.270 55.667 56.287 -0.583 0.000 0.826 82 K CB 1.192 33.441 32.500 -0.418 0.000 1.108 82 K HN 0.489 nan 8.250 nan 0.000 0.433 83 F N 1.290 121.081 119.950 -0.266 0.000 2.603 83 F HA 0.389 4.914 4.527 -0.004 0.000 0.317 83 F C 0.134 175.844 175.800 -0.149 0.000 1.066 83 F CA -0.944 56.959 58.000 -0.162 0.000 0.941 83 F CB 1.799 40.727 39.000 -0.119 0.000 1.291 83 F HN 0.380 nan 8.300 nan 0.000 0.472 84 E N 0.564 120.824 120.200 0.101 0.000 2.232 84 E HA 0.501 4.849 4.350 -0.003 0.000 0.265 84 E C -1.016 175.598 176.600 0.022 0.000 1.001 84 E CA -0.803 55.619 56.400 0.036 0.000 0.870 84 E CB 2.089 31.793 29.700 0.006 0.000 1.175 84 E HN 0.230 nan 8.360 nan 0.000 0.407 85 V N 2.115 122.031 119.914 0.003 0.000 2.304 85 V HA 0.071 4.190 4.120 -0.003 0.000 0.269 85 V C 1.508 177.554 176.094 -0.080 0.000 1.036 85 V CA -0.116 62.145 62.300 -0.064 0.000 0.840 85 V CB 0.842 32.621 31.823 -0.073 0.000 1.036 85 V HN 0.688 nan 8.190 nan 0.000 0.466 86 E N 4.184 124.309 120.200 -0.126 0.000 2.204 86 E HA -0.076 4.273 4.350 -0.003 0.000 0.194 86 E C 0.098 176.631 176.600 -0.112 0.000 0.989 86 E CA 0.814 57.143 56.400 -0.118 0.000 0.824 86 E CB 0.293 29.896 29.700 -0.162 0.000 0.756 86 E HN 0.851 nan 8.360 nan 0.000 0.477 87 N N -0.441 118.172 118.700 -0.145 0.000 2.452 87 N HA 0.224 4.962 4.740 -0.003 0.000 0.277 87 N C -2.107 173.332 175.510 -0.117 0.000 1.078 87 N CA -0.546 52.449 53.050 -0.093 0.000 0.947 87 N CB 1.894 40.357 38.487 -0.040 0.000 1.655 87 N HN -0.091 nan 8.380 nan 0.000 0.490 88 L N 3.414 124.563 121.223 -0.124 0.000 2.301 88 L HA 0.603 4.941 4.340 -0.003 0.000 0.278 88 L C -1.452 175.341 176.870 -0.128 0.000 1.022 88 L CA -0.425 54.276 54.840 -0.232 0.000 0.854 88 L CB 0.426 42.280 42.059 -0.341 0.000 1.226 88 L HN 0.552 nan 8.230 nan 0.000 0.429 89 I N 6.297 126.824 120.570 -0.072 0.000 2.307 89 I HA 0.314 4.482 4.170 -0.003 0.000 0.289 89 I C -0.425 175.723 176.117 0.053 0.000 1.021 89 I CA -0.403 60.889 61.300 -0.013 0.000 1.224 89 I CB 0.869 38.847 38.000 -0.037 0.000 1.376 89 I HN 0.450 nan 8.210 nan 0.000 0.470 90 L N 5.109 126.369 121.223 0.062 0.000 2.344 90 L HA 0.421 4.759 4.340 -0.003 0.000 0.272 90 L C 0.012 176.996 176.870 0.191 0.000 1.035 90 L CA -0.950 53.950 54.840 0.100 0.000 0.807 90 L CB 1.159 43.234 42.059 0.027 0.000 1.237 90 L HN 0.505 nan 8.230 nan 0.000 0.442 91 H N 1.249 120.342 119.070 0.039 0.000 2.878 91 H HA 0.062 4.616 4.556 -0.003 0.000 0.290 91 H C 0.658 176.048 175.328 0.102 0.000 1.065 91 H CA 0.171 56.204 56.048 -0.026 0.000 1.477 91 H CB 0.805 30.326 29.762 -0.402 0.000 1.484 91 H HN 0.455 nan 8.280 nan 0.000 0.504 92 K N 2.811 123.299 120.400 0.147 0.000 2.281 92 K HA -0.119 4.199 4.320 -0.003 0.000 0.203 92 K C 0.327 177.097 176.600 0.283 0.000 1.046 92 K CA 1.207 57.614 56.287 0.200 0.000 0.938 92 K CB 0.294 32.883 32.500 0.148 0.000 0.737 92 K HN 0.695 nan 8.250 nan 0.000 0.458 93 D N -0.091 120.603 120.400 0.491 0.000 2.325 93 D HA -0.052 4.586 4.640 -0.003 0.000 0.225 93 D C -0.133 176.298 176.300 0.218 0.000 1.096 93 D CA -0.021 54.179 54.000 0.333 0.000 0.844 93 D CB -0.203 40.794 40.800 0.327 0.000 0.925 93 D HN 0.122 nan 8.370 nan 0.000 0.513 94 Y N 2.656 123.040 120.300 0.140 0.000 2.702 94 Y HA 0.084 4.633 4.550 -0.001 0.000 0.336 94 Y C 0.421 176.351 175.900 0.051 0.000 1.235 94 Y CA -0.310 57.827 58.100 0.062 0.000 1.492 94 Y CB 0.511 39.013 38.460 0.070 0.000 1.308 94 Y HN -0.124 nan 8.280 nan 0.000 0.589 95 S N 4.068 119.254 115.700 -0.856 0.000 2.541 95 S HA 0.924 5.393 4.470 -0.003 0.000 0.271 95 S C -1.355 172.753 174.600 -0.820 0.000 1.133 95 S CA -0.488 57.320 58.200 -0.654 0.000 0.876 95 S CB 1.399 64.348 63.200 -0.419 0.000 1.105 95 S HN 1.227 nan 8.310 nan 0.000 0.470 96 A N 1.960 124.493 122.820 -0.477 0.000 2.413 96 A HA 0.750 5.068 4.320 -0.003 0.000 0.307 96 A C 0.858 178.276 177.584 -0.277 0.000 1.087 96 A CA -1.163 50.697 52.037 -0.295 0.000 0.750 96 A CB 0.656 19.647 19.000 -0.015 0.000 1.296 96 A HN 0.993 nan 8.150 nan 0.000 0.423 97 L N 1.024 121.927 121.223 -0.534 0.000 2.051 97 L HA -0.197 4.142 4.340 -0.003 0.000 0.214 97 L C 1.812 177.836 176.870 -1.411 0.000 1.076 97 L CA 1.638 56.059 54.840 -0.698 0.000 0.758 97 L CB -0.711 41.088 42.059 -0.433 0.000 0.890 97 L HN 0.784 nan 8.230 nan 0.000 0.433 98 A N 0.226 122.028 122.820 -1.696 0.000 2.491 98 A HA 0.132 4.451 4.320 -0.003 0.000 0.261 98 A C -0.287 176.579 177.584 -1.196 0.000 1.101 98 A CA -0.077 50.614 52.037 -2.243 0.000 0.772 98 A CB -0.361 17.837 19.000 -1.335 0.000 1.043 98 A HN 0.217 nan 8.150 nan 0.000 0.501 99 H N 2.436 121.022 119.070 -0.807 0.000 2.517 99 H HA 0.267 4.822 4.556 -0.002 0.000 0.317 99 H C -0.192 175.096 175.328 -0.067 0.000 1.080 99 H CA -0.050 55.836 56.048 -0.271 0.000 1.301 99 H CB 0.603 30.372 29.762 0.011 0.000 1.425 99 H HN 0.743 nan 8.280 nan 0.000 0.471 100 H N 2.427 121.376 119.070 -0.202 0.000 2.472 100 H HA 0.049 4.604 4.556 -0.003 0.000 0.335 100 H C 0.421 175.708 175.328 -0.068 0.000 1.136 100 H CA -0.699 55.288 56.048 -0.102 0.000 1.264 100 H CB 1.038 30.715 29.762 -0.141 0.000 1.486 100 H HN 0.671 nan 8.280 nan 0.000 0.517 101 N N 2.110 120.840 118.700 0.050 0.000 2.714 101 N HA -0.206 4.533 4.740 -0.003 0.000 0.252 101 N C -0.649 174.762 175.510 -0.166 0.000 1.014 101 N CA 0.629 53.576 53.050 -0.170 0.000 0.735 101 N CB -0.870 37.357 38.487 -0.433 0.000 0.924 101 N HN 0.628 nan 8.380 nan 0.000 0.540 102 D N 1.174 121.547 120.400 -0.046 0.000 2.551 102 D HA 0.379 5.018 4.640 -0.003 0.000 0.223 102 D C 0.035 176.223 176.300 -0.185 0.000 1.144 102 D CA 0.120 54.161 54.000 0.068 0.000 1.025 102 D CB -0.218 40.723 40.800 0.235 0.000 1.085 102 D HN 0.457 nan 8.370 nan 0.000 0.506 103 I N 0.972 121.363 120.570 -0.299 0.000 2.752 103 I HA 0.645 4.813 4.170 -0.003 0.000 0.295 103 I C -1.665 174.338 176.117 -0.190 0.000 1.219 103 I CA -0.574 60.521 61.300 -0.342 0.000 1.030 103 I CB 1.697 39.280 38.000 -0.695 0.000 1.259 103 I HN 0.247 nan 8.210 nan 0.000 0.423 104 A N 7.083 129.926 122.820 0.038 0.000 2.566 104 A HA 0.888 5.206 4.320 -0.003 0.000 0.292 104 A C -2.102 175.624 177.584 0.237 0.000 1.112 104 A CA -0.583 51.570 52.037 0.193 0.000 0.707 104 A CB 1.954 21.028 19.000 0.124 0.000 1.302 104 A HN 0.629 nan 8.150 nan 0.000 0.409 105 L N 0.553 121.889 121.223 0.187 0.000 2.410 105 L HA 0.569 4.907 4.340 -0.003 0.000 0.270 105 L C -1.639 175.286 176.870 0.092 0.000 0.983 105 L CA -0.620 54.314 54.840 0.156 0.000 0.822 105 L CB 2.009 44.112 42.059 0.073 0.000 1.285 105 L HN 0.574 nan 8.230 nan 0.000 0.409 106 L N 3.730 125.001 121.223 0.080 0.000 2.349 106 L HA 0.431 4.769 4.340 -0.003 0.000 0.278 106 L C -0.171 176.612 176.870 -0.145 0.000 0.996 106 L CA -0.226 54.551 54.840 -0.105 0.000 0.825 106 L CB 1.607 43.518 42.059 -0.248 0.000 1.243 106 L HN 0.377 nan 8.230 nan 0.000 0.412 107 K N 4.922 125.088 120.400 -0.391 0.000 2.285 107 K HA 0.536 4.854 4.320 -0.003 0.000 0.286 107 K C -0.389 175.884 176.600 -0.545 0.000 1.072 107 K CA -0.413 55.309 56.287 -0.943 0.000 0.913 107 K CB 0.546 32.331 32.500 -1.193 0.000 1.067 107 K HN 0.670 nan 8.250 nan 0.000 0.479 108 I N 1.947 122.196 120.570 -0.534 0.000 2.488 108 I HA 0.564 4.732 4.170 -0.003 0.000 0.299 108 I C -0.527 175.439 176.117 -0.250 0.000 0.984 108 I CA -0.931 60.145 61.300 -0.374 0.000 1.250 108 I CB 1.416 39.053 38.000 -0.605 0.000 1.389 108 I HN 0.670 nan 8.210 nan 0.000 0.488 109 R N 2.890 123.394 120.500 0.007 0.000 2.680 109 R HA 0.540 4.878 4.340 -0.003 0.000 0.269 109 R C -0.981 175.442 176.300 0.205 0.000 1.026 109 R CA -1.086 55.072 56.100 0.097 0.000 0.889 109 R CB 0.999 31.284 30.300 -0.026 0.000 1.241 109 R HN 0.672 nan 8.270 nan 0.000 0.463 110 R N 0.377 120.903 120.500 0.043 0.000 2.305 110 R HA -0.235 4.104 4.340 -0.003 0.000 0.303 110 R C -0.053 176.345 176.300 0.163 0.000 0.969 110 R CA 1.154 57.297 56.100 0.071 0.000 1.020 110 R CB -0.369 29.969 30.300 0.063 0.000 0.784 110 R HN 0.656 nan 8.270 nan 0.000 0.428 111 c N 0.384 119.049 118.600 0.108 0.000 2.425 111 c HA 0.538 5.107 4.570 -0.003 0.000 0.330 111 c C 1.083 175.294 174.090 0.203 0.000 2.590 111 c CA -0.267 56.095 56.329 0.056 0.000 1.822 111 c CB 0.272 42.737 42.510 -0.074 0.000 1.989 111 c HN 0.859 nan 8.230 nan 0.000 0.437 112 A N 0.576 123.397 122.820 0.001 0.000 2.407 112 A HA 0.453 4.771 4.320 -0.003 0.000 0.248 112 A C -0.473 177.201 177.584 0.151 0.000 1.082 112 A CA 0.188 52.314 52.037 0.149 0.000 0.785 112 A CB 0.136 19.130 19.000 -0.010 0.000 1.020 112 A HN 0.755 nan 8.150 nan 0.000 0.489 113 Q N 1.661 121.571 119.800 0.183 0.000 2.413 113 Q HA 0.360 4.698 4.340 -0.003 0.000 0.258 113 Q C -2.576 173.493 176.000 0.114 0.000 1.037 113 Q CA -1.939 53.937 55.803 0.121 0.000 0.764 113 Q CB 0.752 29.553 28.738 0.105 0.000 1.217 113 Q HN 0.445 nan 8.270 nan 0.000 0.490 114 P HA -0.009 nan 4.420 nan 0.000 0.266 114 P C -0.226 177.126 177.300 0.087 0.000 1.186 114 P CA 0.581 63.739 63.100 0.097 0.000 0.767 114 P CB 0.730 32.482 31.700 0.086 0.000 0.820 115 S N 0.850 116.603 115.700 0.089 0.000 2.714 115 S HA 0.352 4.820 4.470 -0.003 0.000 0.280 115 S C 0.746 175.389 174.600 0.071 0.000 1.200 115 S CA -0.938 57.306 58.200 0.073 0.000 0.900 115 S CB 1.031 64.274 63.200 0.072 0.000 1.235 115 S HN 0.301 nan 8.310 nan 0.000 0.512 116 R N 0.291 120.825 120.500 0.057 0.000 2.148 116 R HA -0.006 4.332 4.340 -0.003 0.000 0.227 116 R C 1.609 177.936 176.300 0.045 0.000 1.103 116 R CA 1.974 58.103 56.100 0.048 0.000 0.983 116 R CB -0.548 29.774 30.300 0.036 0.000 0.874 116 R HN 0.856 nan 8.270 nan 0.000 0.451 117 T N -2.867 111.719 114.554 0.054 0.000 3.054 117 T HA 0.335 4.683 4.350 -0.003 0.000 0.255 117 T C 0.543 175.290 174.700 0.078 0.000 1.035 117 T CA -0.290 61.841 62.100 0.052 0.000 0.941 117 T CB 0.223 69.126 68.868 0.059 0.000 1.026 117 T HN -0.015 nan 8.240 nan 0.000 0.533 118 I N 1.135 121.764 120.570 0.099 0.000 2.529 118 I HA 0.527 4.696 4.170 -0.003 0.000 0.284 118 I C -1.032 175.174 176.117 0.147 0.000 1.088 118 I CA -0.699 60.681 61.300 0.134 0.000 1.062 118 I CB 2.131 40.224 38.000 0.155 0.000 1.218 118 I HN 0.028 nan 8.210 nan 0.000 0.442 119 Q N 2.560 122.477 119.800 0.195 0.000 2.565 119 Q HA 0.561 4.900 4.340 -0.003 0.000 0.294 119 Q C -0.629 175.556 176.000 0.309 0.000 1.005 119 Q CA -0.808 55.135 55.803 0.234 0.000 0.771 119 Q CB 2.759 31.657 28.738 0.266 0.000 1.486 119 Q HN 0.707 nan 8.270 nan 0.000 0.422 120 T N -1.655 113.039 114.554 0.233 0.000 2.934 120 T HA 0.737 5.085 4.350 -0.003 0.000 0.283 120 T C -0.625 174.114 174.700 0.065 0.000 1.005 120 T CA -0.634 61.568 62.100 0.171 0.000 1.041 120 T CB 0.904 69.822 68.868 0.083 0.000 1.042 120 T HN 0.433 nan 8.240 nan 0.000 0.505 121 I N 1.352 121.836 120.570 -0.144 0.000 2.493 121 I HA 0.677 4.845 4.170 -0.003 0.000 0.298 121 I C 0.140 176.078 176.117 -0.299 0.000 0.998 121 I CA -1.136 59.835 61.300 -0.549 0.000 1.137 121 I CB 1.172 38.490 38.000 -1.137 0.000 1.310 121 I HN 1.045 nan 8.210 nan 0.000 0.445 122 A N 7.378 130.030 122.820 -0.279 0.000 2.407 122 A HA 0.542 4.860 4.320 -0.003 0.000 0.248 122 A C -0.404 177.097 177.584 -0.139 0.000 1.082 122 A CA -0.353 51.589 52.037 -0.158 0.000 0.785 122 A CB 0.003 18.928 19.000 -0.125 0.000 1.020 122 A HN 0.767 nan 8.150 nan 0.000 0.489 123 L N 3.268 124.444 121.223 -0.079 0.000 2.379 123 L HA 0.400 4.739 4.340 -0.003 0.000 0.269 123 L C -1.603 175.245 176.870 -0.037 0.000 1.084 123 L CA -1.831 52.980 54.840 -0.048 0.000 0.802 123 L CB 1.128 43.177 42.059 -0.017 0.000 1.175 123 L HN 0.592 nan 8.230 nan 0.000 0.448 124 P HA 0.146 nan 4.420 nan 0.000 0.277 124 P C -0.769 176.535 177.300 0.007 0.000 1.271 124 P CA -0.502 62.590 63.100 -0.013 0.000 0.795 124 P CB 0.915 32.611 31.700 -0.007 0.000 1.101 125 S N 0.300 116.006 115.700 0.010 0.000 2.592 125 S HA 0.282 4.751 4.470 -0.003 0.000 0.271 125 S C 0.768 175.400 174.600 0.053 0.000 1.326 125 S CA -0.618 57.597 58.200 0.026 0.000 1.024 125 S CB -0.092 63.120 63.200 0.020 0.000 0.921 125 S HN 0.511 nan 8.310 nan 0.000 0.527 126 M N 2.109 121.758 119.600 0.081 0.000 2.248 126 M HA 0.114 4.593 4.480 -0.003 0.000 0.343 126 M C -0.816 175.625 176.300 0.236 0.000 1.243 126 M CA 0.321 55.713 55.300 0.154 0.000 1.025 126 M CB -0.791 31.941 32.600 0.220 0.000 1.759 126 M HN 0.705 nan 8.290 nan 0.000 0.452 127 Y N 0.003 120.263 120.300 -0.067 0.000 3.617 127 Y HA -0.266 4.282 4.550 -0.002 0.000 0.215 127 Y C -0.162 175.745 175.900 0.011 0.000 1.178 127 Y CA 1.460 59.523 58.100 -0.060 0.000 1.517 127 Y CB -2.389 35.974 38.460 -0.162 0.000 1.457 127 Y HN 0.932 nan 8.280 nan 0.000 0.615 128 N N 1.653 120.416 118.700 0.104 0.000 2.626 128 N HA 0.282 5.021 4.740 -0.003 0.000 0.242 128 N C -1.462 174.052 175.510 0.006 0.000 1.005 128 N CA -0.470 52.609 53.050 0.049 0.000 0.905 128 N CB 0.680 39.186 38.487 0.031 0.000 1.128 128 N HN 0.113 nan 8.380 nan 0.000 0.512 129 D N 2.230 122.614 120.400 -0.027 0.000 2.350 129 D HA 0.445 5.083 4.640 -0.003 0.000 0.238 129 D C -2.249 173.955 176.300 -0.159 0.000 0.989 129 D CA -1.180 52.766 54.000 -0.091 0.000 0.921 129 D CB 1.370 42.103 40.800 -0.113 0.000 1.297 129 D HN 0.334 nan 8.370 nan 0.000 0.490 130 P HA 0.063 nan 4.420 nan 0.000 0.270 130 P C -0.104 177.013 177.300 -0.306 0.000 1.223 130 P CA -0.391 62.601 63.100 -0.179 0.000 0.785 130 P CB 0.534 32.153 31.700 -0.135 0.000 0.923 131 Q N 0.804 120.463 119.800 -0.235 0.000 2.395 131 Q HA 0.140 4.478 4.340 -0.003 0.000 0.271 131 Q C -0.077 175.763 176.000 -0.266 0.000 1.026 131 Q CA 0.402 56.044 55.803 -0.269 0.000 0.900 131 Q CB -0.086 28.588 28.738 -0.106 0.000 1.266 131 Q HN 0.382 nan 8.270 nan 0.000 0.430 132 F N -0.053 119.893 119.950 -0.006 0.000 2.518 132 F HA 0.262 4.788 4.527 -0.003 0.000 0.359 132 F C 1.654 177.440 175.800 -0.023 0.000 1.118 132 F CA 1.358 59.350 58.000 -0.014 0.000 1.287 132 F CB 0.509 39.506 39.000 -0.005 0.000 1.132 132 F HN 0.780 nan 8.300 nan 0.000 0.587 133 G N 1.179 110.069 108.800 0.149 0.000 2.213 133 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.226 133 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.226 133 G C 0.246 175.152 174.900 0.010 0.000 0.992 133 G CA -0.161 44.973 45.100 0.057 0.000 0.632 133 G HN 0.679 nan 8.290 nan 0.000 0.511 134 T N 2.018 116.569 114.554 -0.005 0.000 2.932 134 T HA 0.465 4.813 4.350 -0.003 0.000 0.312 134 T C 0.588 175.266 174.700 -0.038 0.000 1.071 134 T CA 0.880 62.959 62.100 -0.034 0.000 1.128 134 T CB 1.259 70.090 68.868 -0.062 0.000 0.984 134 T HN 0.284 nan 8.240 nan 0.000 0.549 135 S N 1.598 117.274 115.700 -0.042 0.000 2.475 135 S HA 0.490 4.958 4.470 -0.003 0.000 0.281 135 S C -0.070 174.500 174.600 -0.051 0.000 1.198 135 S CA -0.802 57.369 58.200 -0.047 0.000 1.063 135 S CB 0.166 63.342 63.200 -0.041 0.000 0.972 135 S HN 0.780 nan 8.310 nan 0.000 0.486 136 c N 2.095 120.657 118.600 -0.064 0.000 3.108 136 c HA 0.726 5.295 4.570 -0.003 0.000 0.321 136 c C -0.284 173.771 174.090 -0.057 0.000 1.357 136 c CA -1.054 55.236 56.329 -0.065 0.000 1.562 136 c CB 1.486 43.935 42.510 -0.102 0.000 2.003 136 c HN 0.936 nan 8.230 nan 0.000 0.460 137 E N 1.004 121.185 120.200 -0.033 0.000 2.277 137 E HA 0.821 5.169 4.350 -0.003 0.000 0.266 137 E C -1.393 175.206 176.600 -0.001 0.000 0.901 137 E CA -0.521 55.870 56.400 -0.016 0.000 0.782 137 E CB 1.783 31.491 29.700 0.013 0.000 1.228 137 E HN 0.732 nan 8.360 nan 0.000 0.424 138 I N -1.530 119.039 120.570 -0.001 0.000 2.785 138 I HA 0.657 4.825 4.170 -0.003 0.000 0.302 138 I C -0.931 175.179 176.117 -0.012 0.000 1.069 138 I CA -0.785 60.539 61.300 0.041 0.000 1.045 138 I CB 2.523 40.577 38.000 0.090 0.000 1.236 138 I HN 0.407 nan 8.210 nan 0.000 0.429 139 T N 2.485 117.033 114.554 -0.009 0.000 2.900 139 T HA 0.871 5.219 4.350 -0.003 0.000 0.295 139 T C -0.237 174.297 174.700 -0.276 0.000 1.044 139 T CA -0.700 61.271 62.100 -0.215 0.000 0.995 139 T CB 1.919 70.603 68.868 -0.308 0.000 1.072 139 T HN 1.256 nan 8.240 nan 0.000 0.473 140 G N 0.243 108.732 108.800 -0.518 0.000 2.328 140 G HA2 0.451 4.409 3.960 -0.003 0.000 0.295 140 G HA3 0.451 4.409 3.960 -0.003 0.000 0.295 140 G C -1.310 173.323 174.900 -0.444 0.000 1.413 140 G CA -0.719 44.148 45.100 -0.390 0.000 0.817 140 G HN 0.495 nan 8.290 nan 0.000 0.546 141 F N 1.500 121.386 119.950 -0.107 0.000 2.647 141 F HA 0.399 4.926 4.527 -0.001 0.000 0.300 141 F C 1.769 177.402 175.800 -0.277 0.000 1.106 141 F CA -0.091 57.789 58.000 -0.200 0.000 1.313 141 F CB 0.645 39.400 39.000 -0.409 0.000 1.007 141 F HN 0.640 nan 8.300 nan 0.000 0.536 142 G N 0.502 109.222 108.800 -0.133 0.000 2.684 142 G HA2 0.093 4.051 3.960 -0.003 0.000 0.255 142 G HA3 0.093 4.051 3.960 -0.003 0.000 0.255 142 G C 0.117 174.808 174.900 -0.349 0.000 1.219 142 G CA -0.659 44.211 45.100 -0.383 0.000 0.901 142 G HN 0.119 nan 8.290 nan 0.000 0.548 143 K N -0.123 120.058 120.400 -0.365 0.000 2.518 143 K HA -0.011 4.307 4.320 -0.003 0.000 0.276 143 K C 0.921 177.495 176.600 -0.044 0.000 0.974 143 K CA 0.445 56.673 56.287 -0.099 0.000 0.986 143 K CB 0.900 33.408 32.500 0.014 0.000 0.901 143 K HN 0.609 nan 8.250 nan 0.000 0.497 144 E N 1.098 121.303 120.200 0.009 0.000 2.447 144 E HA -0.035 4.313 4.350 -0.003 0.000 0.195 144 E C -0.126 176.481 176.600 0.010 0.000 1.028 144 E CA 0.497 56.891 56.400 -0.009 0.000 0.876 144 E CB 0.544 30.253 29.700 0.014 0.000 0.885 144 E HN 0.365 nan 8.360 nan 0.000 0.500 145 Q N -0.696 119.127 119.800 0.039 0.000 2.320 145 Q HA 0.231 4.569 4.340 -0.003 0.000 0.272 145 Q C 0.116 176.153 176.000 0.063 0.000 1.023 145 Q CA -0.199 55.632 55.803 0.047 0.000 0.855 145 Q CB 2.037 30.809 28.738 0.056 0.000 1.367 145 Q HN -0.102 nan 8.270 nan 0.000 0.406 146 S N 0.534 116.268 115.700 0.056 0.000 2.387 146 S HA -0.164 4.304 4.470 -0.003 0.000 0.230 146 S C 1.608 176.257 174.600 0.082 0.000 1.035 146 S CA 2.305 60.544 58.200 0.065 0.000 1.014 146 S CB -0.032 63.200 63.200 0.052 0.000 0.836 146 S HN 0.818 nan 8.310 nan 0.000 0.466 147 T N -0.663 113.936 114.554 0.075 0.000 3.113 147 T HA 0.084 4.432 4.350 -0.003 0.000 0.256 147 T C 0.141 174.909 174.700 0.113 0.000 1.131 147 T CA -0.086 62.062 62.100 0.080 0.000 1.074 147 T CB -0.267 68.636 68.868 0.058 0.000 0.944 147 T HN 0.035 nan 8.240 nan 0.000 0.516 148 D N 0.675 121.154 120.400 0.131 0.000 2.400 148 D HA 0.101 4.740 4.640 -0.003 0.000 0.238 148 D C 0.362 176.818 176.300 0.261 0.000 1.157 148 D CA -0.170 53.934 54.000 0.173 0.000 0.889 148 D CB 0.579 41.475 40.800 0.161 0.000 1.199 148 D HN 0.356 nan 8.370 nan 0.000 0.436 149 Y N 0.821 121.182 120.300 0.101 0.000 2.500 149 Y HA 0.202 4.750 4.550 -0.003 0.000 0.284 149 Y C 0.473 176.432 175.900 0.098 0.000 1.118 149 Y CA -0.126 58.026 58.100 0.087 0.000 1.241 149 Y CB 0.510 38.999 38.460 0.049 0.000 1.171 149 Y HN 0.204 nan 8.280 nan 0.000 0.540 150 L N 1.145 122.403 121.223 0.059 0.000 2.399 150 L HA 0.205 4.543 4.340 -0.003 0.000 0.265 150 L C -1.029 175.986 176.870 0.242 0.000 1.089 150 L CA -0.953 53.866 54.840 -0.036 0.000 0.802 150 L CB 0.463 42.511 42.059 -0.019 0.000 1.180 150 L HN 0.027 nan 8.230 nan 0.000 0.454 151 Y N 0.985 121.264 120.300 -0.035 0.000 2.387 151 Y HA 0.373 4.922 4.550 -0.002 0.000 0.330 151 Y C -1.833 174.086 175.900 0.031 0.000 1.133 151 Y CA -3.452 54.657 58.100 0.014 0.000 1.152 151 Y CB 0.397 38.851 38.460 -0.010 0.000 1.215 151 Y HN 0.326 nan 8.280 nan 0.000 0.466 152 P HA 0.011 nan 4.420 nan 0.000 0.268 152 P C 0.152 177.577 177.300 0.208 0.000 1.205 152 P CA 0.034 63.278 63.100 0.241 0.000 0.771 152 P CB 1.402 33.288 31.700 0.311 0.000 0.858 153 E N 1.312 121.589 120.200 0.128 0.000 2.216 153 E HA -0.111 4.237 4.350 -0.003 0.000 0.192 153 E C 0.591 177.271 176.600 0.134 0.000 0.988 153 E CA 1.072 57.496 56.400 0.040 0.000 0.834 153 E CB -0.013 29.679 29.700 -0.014 0.000 0.772 153 E HN 0.400 nan 8.360 nan 0.000 0.479 154 Q N 0.137 120.067 119.800 0.217 0.000 2.282 154 Q HA 0.366 4.705 4.340 -0.003 0.000 0.260 154 Q C -1.053 175.182 176.000 0.392 0.000 0.964 154 Q CA -0.812 55.148 55.803 0.261 0.000 0.880 154 Q CB 1.149 29.873 28.738 -0.024 0.000 1.286 154 Q HN 0.205 nan 8.270 nan 0.000 0.445 155 L N 3.030 124.365 121.223 0.185 0.000 2.499 155 L HA 0.211 4.550 4.340 -0.003 0.000 0.281 155 L C -0.927 175.822 176.870 -0.202 0.000 1.234 155 L CA 1.140 55.701 54.840 -0.465 0.000 0.839 155 L CB 0.292 41.922 42.059 -0.716 0.000 1.104 155 L HN 0.708 nan 8.230 nan 0.000 0.500 156 K N 5.227 125.401 120.400 -0.378 0.000 2.482 156 K HA 0.718 5.036 4.320 -0.003 0.000 0.257 156 K C -1.158 175.251 176.600 -0.320 0.000 0.969 156 K CA -0.799 55.305 56.287 -0.304 0.000 0.842 156 K CB 2.269 34.559 32.500 -0.350 0.000 1.359 156 K HN 0.752 nan 8.250 nan 0.000 0.441 157 M N -1.393 118.059 119.600 -0.246 0.000 2.622 157 M HA 0.635 5.113 4.480 -0.003 0.000 0.276 157 M C -1.053 175.160 176.300 -0.145 0.000 1.265 157 M CA -0.560 54.628 55.300 -0.186 0.000 0.850 157 M CB 2.563 35.064 32.600 -0.164 0.000 1.720 157 M HN 0.541 nan 8.290 nan 0.000 0.465 158 T N 0.150 114.644 114.554 -0.100 0.000 2.711 158 T HA 0.713 5.061 4.350 -0.003 0.000 0.302 158 T C -1.931 172.735 174.700 -0.056 0.000 1.373 158 T CA -0.486 61.565 62.100 -0.081 0.000 1.000 158 T CB 2.099 70.919 68.868 -0.080 0.000 1.483 158 T HN 0.673 nan 8.240 nan 0.000 0.499 159 V N 2.431 122.313 119.914 -0.054 0.000 2.628 159 V HA 0.842 4.960 4.120 -0.003 0.000 0.306 159 V C -0.272 175.788 176.094 -0.056 0.000 1.045 159 V CA -0.526 61.743 62.300 -0.051 0.000 0.905 159 V CB 1.407 33.200 31.823 -0.049 0.000 0.997 159 V HN 0.868 nan 8.190 nan 0.000 0.436 160 V N 1.597 121.473 119.914 -0.064 0.000 2.971 160 V HA 0.683 4.802 4.120 -0.003 0.000 0.309 160 V C -0.848 175.198 176.094 -0.079 0.000 1.130 160 V CA -1.137 61.121 62.300 -0.070 0.000 0.964 160 V CB 2.060 33.858 31.823 -0.043 0.000 1.029 160 V HN 0.775 nan 8.190 nan 0.000 0.427 161 K N 2.583 122.935 120.400 -0.080 0.000 2.130 161 K HA 0.665 4.983 4.320 -0.003 0.000 0.268 161 K C -1.184 175.405 176.600 -0.019 0.000 0.983 161 K CA -0.774 55.479 56.287 -0.056 0.000 0.893 161 K CB 1.788 34.249 32.500 -0.064 0.000 1.066 161 K HN 0.531 nan 8.250 nan 0.000 0.450 162 L N 3.298 124.534 121.223 0.022 0.000 2.453 162 L HA 0.187 4.526 4.340 -0.003 0.000 0.272 162 L C 0.168 177.165 176.870 0.211 0.000 1.182 162 L CA 0.661 55.576 54.840 0.125 0.000 0.858 162 L CB -0.032 42.117 42.059 0.149 0.000 1.120 162 L HN 0.445 nan 8.230 nan 0.000 0.474 163 I N 1.524 122.205 120.570 0.186 0.000 2.493 163 I HA 0.306 4.474 4.170 -0.003 0.000 0.298 163 I C 0.366 176.275 176.117 -0.346 0.000 0.998 163 I CA -0.641 60.669 61.300 0.018 0.000 1.137 163 I CB 1.967 39.991 38.000 0.041 0.000 1.310 163 I HN 0.747 nan 8.210 nan 0.000 0.445 164 S N 3.949 119.184 115.700 -0.776 0.000 2.579 164 S HA 0.010 4.479 4.470 -0.003 0.000 0.275 164 S C 1.168 175.323 174.600 -0.741 0.000 1.345 164 S CA -0.123 57.105 58.200 -1.621 0.000 1.031 164 S CB 0.573 63.235 63.200 -0.896 0.000 0.892 164 S HN 0.816 nan 8.310 nan 0.000 0.529 165 H N 2.199 120.849 119.070 -0.701 0.000 2.387 165 H HA -0.115 4.439 4.556 -0.003 0.000 0.299 165 H C 2.326 177.528 175.328 -0.210 0.000 1.090 165 H CA 1.648 57.533 56.048 -0.272 0.000 1.332 165 H CB 0.009 29.703 29.762 -0.113 0.000 1.386 165 H HN 0.799 nan 8.280 nan 0.000 0.516 166 R N 0.806 121.114 120.500 -0.322 0.000 2.092 166 R HA -0.137 4.201 4.340 -0.003 0.000 0.231 166 R C 2.337 178.447 176.300 -0.317 0.000 1.119 166 R CA 1.693 57.599 56.100 -0.324 0.000 0.970 166 R CB -0.116 30.055 30.300 -0.215 0.000 0.864 166 R HN 0.458 nan 8.270 nan 0.000 0.440 167 E N -0.278 119.712 120.200 -0.350 0.000 2.047 167 E HA -0.215 4.134 4.350 -0.003 0.000 0.191 167 E C 1.869 178.093 176.600 -0.626 0.000 0.987 167 E CA 1.362 57.480 56.400 -0.471 0.000 0.799 167 E CB -0.144 29.299 29.700 -0.430 0.000 0.752 167 E HN 0.412 nan 8.360 nan 0.000 0.449 168 c N 0.959 119.350 118.600 -0.347 0.000 2.435 168 c HA -0.043 4.525 4.570 -0.003 0.000 0.279 168 c C 2.111 176.211 174.090 0.017 0.000 1.321 168 c CA 0.453 56.730 56.329 -0.087 0.000 1.752 168 c CB -0.812 41.772 42.510 0.124 0.000 1.959 168 c HN 0.446 nan 8.230 nan 0.000 0.500 169 Q N -0.091 119.650 119.800 -0.097 0.000 2.800 169 Q HA -0.043 4.296 4.340 -0.003 0.000 0.261 169 Q C 0.857 176.827 176.000 -0.051 0.000 1.093 169 Q CA 0.042 55.799 55.803 -0.076 0.000 0.943 169 Q CB -0.580 27.959 28.738 -0.332 0.000 1.591 169 Q HN 0.691 nan 8.270 nan 0.000 0.429 170 H N -1.274 117.851 119.070 0.091 0.000 5.195 170 H HA -0.340 4.214 4.556 -0.003 0.000 0.167 170 H C 0.106 175.455 175.328 0.034 0.000 0.691 170 H CA 2.369 58.462 56.048 0.074 0.000 1.141 170 H CB -0.478 29.362 29.762 0.130 0.000 1.015 170 H HN 0.524 nan 8.280 nan 0.000 0.396 171 Y N -1.319 118.957 120.300 -0.039 0.000 2.926 171 Y HA 0.048 4.596 4.550 -0.003 0.000 0.207 171 Y C 1.784 177.530 175.900 -0.257 0.000 0.927 171 Y CA 0.732 58.684 58.100 -0.246 0.000 1.055 171 Y CB -0.622 37.721 38.460 -0.195 0.000 1.056 171 Y HN -0.053 nan 8.280 nan 0.000 0.462 172 Y N 0.095 120.566 120.300 0.286 0.000 2.481 172 Y HA 0.373 4.922 4.550 -0.002 0.000 0.247 172 Y C 1.341 177.346 175.900 0.175 0.000 1.151 172 Y CA -0.313 57.925 58.100 0.230 0.000 1.238 172 Y CB 0.185 38.832 38.460 0.312 0.000 1.179 172 Y HN 0.553 nan 8.280 nan 0.000 0.524 173 G N 0.609 109.558 108.800 0.249 0.000 2.622 173 G HA2 -0.366 3.593 3.960 -0.003 0.000 0.307 173 G HA3 -0.366 3.593 3.960 -0.003 0.000 0.307 173 G C 1.339 176.335 174.900 0.161 0.000 1.226 173 G CA 0.792 45.982 45.100 0.151 0.000 0.997 173 G HN 0.251 nan 8.290 nan 0.000 0.551 174 S N 1.030 116.813 115.700 0.137 0.000 2.575 174 S HA 0.179 4.647 4.470 -0.003 0.000 0.215 174 S C 1.702 176.402 174.600 0.166 0.000 0.966 174 S CA 1.109 59.393 58.200 0.140 0.000 0.911 174 S CB 0.251 63.506 63.200 0.093 0.000 0.780 174 S HN 0.579 nan 8.310 nan 0.000 0.514 175 E N 1.384 121.693 120.200 0.182 0.000 2.209 175 E HA -0.095 4.253 4.350 -0.003 0.000 0.196 175 E C 0.608 177.352 176.600 0.240 0.000 0.993 175 E CA 0.786 57.266 56.400 0.132 0.000 0.819 175 E CB -0.095 29.646 29.700 0.069 0.000 0.745 175 E HN 0.445 nan 8.360 nan 0.000 0.477 176 V N -0.086 120.033 119.914 0.340 0.000 2.472 176 V HA 0.421 4.540 4.120 -0.003 0.000 0.290 176 V C 0.147 176.364 176.094 0.204 0.000 1.037 176 V CA -0.737 61.754 62.300 0.318 0.000 0.908 176 V CB 1.398 33.434 31.823 0.355 0.000 0.985 176 V HN 0.039 nan 8.190 nan 0.000 0.454 177 T N -0.134 114.434 114.554 0.024 0.000 2.905 177 T HA 0.415 4.763 4.350 -0.003 0.000 0.283 177 T C 1.268 175.773 174.700 -0.324 0.000 1.031 177 T CA 0.177 62.227 62.100 -0.084 0.000 1.002 177 T CB 1.268 70.081 68.868 -0.092 0.000 1.200 177 T HN 1.057 nan 8.240 nan 0.000 0.560 178 T N -1.521 112.826 114.554 -0.345 0.000 2.929 178 T HA -0.024 4.325 4.350 -0.003 0.000 0.271 178 T C 1.238 175.729 174.700 -0.349 0.000 1.085 178 T CA 0.777 62.658 62.100 -0.365 0.000 1.125 178 T CB -0.536 68.264 68.868 -0.112 0.000 0.874 178 T HN 0.683 nan 8.240 nan 0.000 0.494 179 K N 0.511 120.778 120.400 -0.220 0.000 2.476 179 K HA 0.336 4.655 4.320 -0.003 0.000 0.196 179 K C 0.155 176.722 176.600 -0.055 0.000 1.025 179 K CA 0.111 56.303 56.287 -0.158 0.000 1.138 179 K CB -0.048 32.456 32.500 0.007 0.000 0.860 179 K HN 0.474 nan 8.250 nan 0.000 0.515 180 M N 0.895 120.422 119.600 -0.122 0.000 2.591 180 M HA 0.439 4.918 4.480 -0.003 0.000 0.306 180 M C -0.993 175.289 176.300 -0.030 0.000 1.190 180 M CA -0.788 54.490 55.300 -0.037 0.000 0.889 180 M CB 2.291 34.894 32.600 0.005 0.000 1.728 180 M HN -0.137 nan 8.290 nan 0.000 0.458 181 L N 0.955 122.209 121.223 0.052 0.000 2.386 181 L HA 0.597 4.936 4.340 -0.003 0.000 0.271 181 L C -1.267 175.712 176.870 0.182 0.000 0.993 181 L CA -0.773 54.137 54.840 0.118 0.000 0.819 181 L CB 2.268 44.391 42.059 0.106 0.000 1.294 181 L HN 0.772 nan 8.230 nan 0.000 0.414 182 c N 2.426 121.131 118.600 0.174 0.000 2.366 182 c HA 0.950 5.518 4.570 -0.003 0.000 0.345 182 c C 0.377 174.585 174.090 0.197 0.000 1.209 182 c CA -0.424 56.027 56.329 0.203 0.000 2.050 182 c CB 1.034 43.660 42.510 0.192 0.000 2.359 182 c HN 0.896 nan 8.230 nan 0.000 0.527 183 A N 1.334 124.294 122.820 0.233 0.000 2.589 183 A HA 0.981 5.299 4.320 -0.003 0.000 0.296 183 A C -0.587 177.076 177.584 0.133 0.000 1.062 183 A CA 0.360 52.465 52.037 0.113 0.000 0.686 183 A CB 1.221 20.180 19.000 -0.069 0.000 1.282 183 A HN 1.870 nan 8.150 nan 0.000 0.404 184 A N -0.033 122.792 122.820 0.008 0.000 5.650 184 A HA 0.590 4.909 4.320 -0.003 0.000 0.194 184 A C 0.258 177.708 177.584 -0.224 0.000 0.895 184 A CA 0.402 52.399 52.037 -0.067 0.000 0.804 184 A CB -0.568 18.387 19.000 -0.076 0.000 2.103 184 A HN 1.031 nan 8.150 nan 0.000 1.022 185 Q N -1.166 118.400 119.800 -0.389 0.000 2.315 185 Q HA -0.331 4.008 4.340 -0.003 0.000 0.214 185 Q C -0.434 175.550 176.000 -0.027 0.000 1.003 185 Q CA 2.296 58.001 55.803 -0.162 0.000 1.022 185 Q CB -1.005 27.699 28.738 -0.056 0.000 1.108 185 Q HN 0.800 nan 8.270 nan 0.000 0.481 186 W N -1.760 119.522 121.300 -0.028 0.000 4.551 186 W HA -0.327 4.332 4.660 -0.003 0.000 0.343 186 W C 1.052 177.555 176.519 -0.027 0.000 1.269 186 W CA 1.072 58.396 57.345 -0.035 0.000 0.799 186 W CB -2.061 27.366 29.460 -0.055 0.000 2.352 186 W HN 0.201 nan 8.180 nan 0.000 1.462 187 K N -0.987 119.458 120.400 0.076 0.000 2.305 187 K HA 0.082 4.400 4.320 -0.003 0.000 0.199 187 K C 1.198 177.814 176.600 0.027 0.000 1.047 187 K CA 1.298 57.614 56.287 0.048 0.000 0.976 187 K CB 0.317 32.822 32.500 0.008 0.000 0.765 187 K HN 0.093 nan 8.250 nan 0.000 0.474 188 T N -0.218 114.346 114.554 0.015 0.000 2.903 188 T HA 0.368 4.716 4.350 -0.003 0.000 0.299 188 T C -2.060 172.656 174.700 0.027 0.000 1.093 188 T CA -0.725 61.376 62.100 0.001 0.000 1.002 188 T CB 1.657 70.506 68.868 -0.032 0.000 1.127 188 T HN 0.074 nan 8.240 nan 0.000 0.488 189 D N 0.141 120.558 120.400 0.029 0.000 2.913 189 D HA 0.307 4.945 4.640 -0.003 0.000 0.293 189 D C -0.807 175.523 176.300 0.050 0.000 1.238 189 D CA -0.153 53.886 54.000 0.065 0.000 0.738 189 D CB 1.000 41.859 40.800 0.098 0.000 1.254 189 D HN 0.645 nan 8.370 nan 0.000 0.429 190 S N -0.387 115.359 115.700 0.076 0.000 2.632 190 S HA 0.754 5.222 4.470 -0.003 0.000 0.267 190 S C 0.114 174.727 174.600 0.023 0.000 1.276 190 S CA -0.464 57.764 58.200 0.046 0.000 0.998 190 S CB 1.435 64.672 63.200 0.062 0.000 0.953 190 S HN 0.732 nan 8.310 nan 0.000 0.547 191 c N 0.012 118.615 118.600 0.005 0.000 3.316 191 c HA 0.482 5.051 4.570 -0.003 0.000 0.360 191 c C -0.739 173.350 174.090 -0.001 0.000 1.560 191 c CA -0.582 55.752 56.329 0.008 0.000 1.229 191 c CB 1.225 43.735 42.510 0.000 0.000 1.823 191 c HN 1.089 nan 8.230 nan 0.000 0.440 192 Q N 0.580 120.393 119.800 0.022 0.000 2.308 192 Q HA 0.348 4.686 4.340 -0.003 0.000 0.313 192 Q C 1.080 177.028 176.000 -0.085 0.000 1.075 192 Q CA 1.927 57.759 55.803 0.049 0.000 0.995 192 Q CB 0.046 28.860 28.738 0.126 0.000 1.107 192 Q HN 1.637 nan 8.270 nan 0.000 0.380 193 G N 3.851 112.657 108.800 0.010 0.000 2.232 193 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.226 193 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.226 193 G C 0.363 175.325 174.900 0.103 0.000 0.996 193 G CA 0.202 45.282 45.100 -0.033 0.000 0.626 193 G HN 0.737 nan 8.290 nan 0.000 0.509 194 D N 1.333 121.765 120.400 0.054 0.000 2.348 194 D HA 0.393 5.031 4.640 -0.003 0.000 0.211 194 D C 1.803 178.179 176.300 0.128 0.000 0.998 194 D CA 0.884 54.950 54.000 0.109 0.000 0.873 194 D CB -0.004 40.828 40.800 0.054 0.000 0.925 194 D HN 0.866 nan 8.370 nan 0.000 0.524 195 A N -0.021 122.856 122.820 0.095 0.000 2.555 195 A HA 0.363 4.681 4.320 -0.003 0.000 0.233 195 A C 1.681 179.253 177.584 -0.021 0.000 1.060 195 A CA 0.987 53.056 52.037 0.054 0.000 0.759 195 A CB -0.026 19.025 19.000 0.085 0.000 0.995 195 A HN 0.371 nan 8.150 nan 0.000 0.506 196 G N 0.971 109.749 108.800 -0.036 0.000 2.304 196 G HA2 -0.046 3.913 3.960 -0.003 0.000 0.252 196 G HA3 -0.046 3.913 3.960 -0.003 0.000 0.252 196 G C 1.127 176.071 174.900 0.074 0.000 1.014 196 G CA 0.699 45.778 45.100 -0.036 0.000 0.619 196 G HN 2.103 nan 8.290 nan 0.000 0.525 197 G N 1.176 110.077 108.800 0.168 0.000 2.667 197 G HA2 0.534 4.493 3.960 -0.003 0.000 0.250 197 G HA3 0.534 4.493 3.960 -0.003 0.000 0.250 197 G C -1.810 173.260 174.900 0.282 0.000 1.212 197 G CA 0.005 45.290 45.100 0.309 0.000 0.874 197 G HN 0.435 nan 8.290 nan 0.000 0.561 198 P HA 0.302 nan 4.420 nan 0.000 0.286 198 P C -1.045 176.388 177.300 0.222 0.000 1.261 198 P CA -0.598 62.673 63.100 0.285 0.000 0.821 198 P CB 1.981 33.922 31.700 0.402 0.000 1.013 199 L N 4.109 125.407 121.223 0.125 0.000 2.318 199 L HA 0.403 4.741 4.340 -0.003 0.000 0.277 199 L C -1.185 175.677 176.870 -0.013 0.000 1.008 199 L CA -0.607 54.214 54.840 -0.031 0.000 0.846 199 L CB 1.130 43.027 42.059 -0.270 0.000 1.220 199 L HN 0.033 nan 8.230 nan 0.000 0.423 200 V N 4.529 124.459 119.914 0.027 0.000 2.435 200 V HA 0.556 4.674 4.120 -0.003 0.000 0.290 200 V C -0.271 175.814 176.094 -0.015 0.000 1.030 200 V CA -0.352 61.962 62.300 0.022 0.000 0.881 200 V CB 1.461 33.368 31.823 0.141 0.000 0.983 200 V HN 0.918 nan 8.190 nan 0.000 0.445 201 c N 2.465 121.038 118.600 -0.045 0.000 2.707 201 c HA 0.607 5.175 4.570 -0.003 0.000 0.313 201 c C 0.554 174.617 174.090 -0.044 0.000 1.209 201 c CA -0.780 55.520 56.329 -0.049 0.000 1.635 201 c CB 1.843 44.311 42.510 -0.070 0.000 2.206 201 c HN 0.789 nan 8.230 nan 0.000 0.485 202 S N 1.630 117.310 115.700 -0.034 0.000 2.411 202 S HA 0.542 5.011 4.470 -0.003 0.000 0.294 202 S C -0.806 173.771 174.600 -0.038 0.000 1.115 202 S CA -0.299 57.884 58.200 -0.029 0.000 1.071 202 S CB -0.219 62.972 63.200 -0.015 0.000 0.967 202 S HN 0.621 nan 8.310 nan 0.000 0.488 203 L N 5.679 126.876 121.223 -0.043 0.000 2.318 203 L HA 0.435 4.774 4.340 -0.003 0.000 0.277 203 L C -0.212 176.638 176.870 -0.034 0.000 1.008 203 L CA -0.277 54.537 54.840 -0.043 0.000 0.846 203 L CB 0.556 42.585 42.059 -0.049 0.000 1.220 203 L HN 0.867 nan 8.230 nan 0.000 0.423 204 Q N 3.766 123.549 119.800 -0.029 0.000 2.459 204 Q HA -0.208 4.130 4.340 -0.003 0.000 0.322 204 Q C 0.963 176.951 176.000 -0.019 0.000 1.427 204 Q CA 0.796 56.585 55.803 -0.022 0.000 0.861 204 Q CB -1.338 27.388 28.738 -0.021 0.000 1.137 204 Q HN 1.199 nan 8.270 nan 0.000 0.394 205 G N 0.265 109.055 108.800 -0.016 0.000 2.187 205 G HA2 -0.387 3.571 3.960 -0.003 0.000 0.261 205 G HA3 -0.387 3.571 3.960 -0.003 0.000 0.261 205 G C -0.017 174.876 174.900 -0.012 0.000 1.000 205 G CA 0.708 45.802 45.100 -0.010 0.000 0.718 205 G HN 0.453 nan 8.290 nan 0.000 0.519 206 R N -0.181 120.306 120.500 -0.023 0.000 2.451 206 R HA 0.519 4.858 4.340 -0.003 0.000 0.307 206 R C 0.476 176.744 176.300 -0.053 0.000 0.965 206 R CA -1.176 54.904 56.100 -0.035 0.000 0.865 206 R CB 0.314 30.590 30.300 -0.040 0.000 1.174 206 R HN 0.078 nan 8.270 nan 0.000 0.455 207 M N 3.227 122.791 119.600 -0.060 0.000 2.269 207 M HA 0.099 4.577 4.480 -0.003 0.000 0.350 207 M C -0.449 175.748 176.300 -0.172 0.000 1.429 207 M CA 0.888 56.132 55.300 -0.093 0.000 1.063 207 M CB 0.609 33.158 32.600 -0.085 0.000 1.841 207 M HN 0.552 nan 8.290 nan 0.000 0.455 208 T N 3.922 118.384 114.554 -0.153 0.000 2.886 208 T HA 0.330 4.678 4.350 -0.003 0.000 0.292 208 T C -0.120 174.487 174.700 -0.155 0.000 1.012 208 T CA -0.778 61.225 62.100 -0.161 0.000 0.982 208 T CB 2.083 70.892 68.868 -0.098 0.000 1.018 208 T HN 0.532 nan 8.240 nan 0.000 0.451 209 L N 3.994 125.113 121.223 -0.173 0.000 2.451 209 L HA 0.171 4.510 4.340 -0.003 0.000 0.272 209 L C 1.101 177.939 176.870 -0.053 0.000 1.258 209 L CA 0.787 55.557 54.840 -0.115 0.000 1.132 209 L CB -1.088 40.901 42.059 -0.116 0.000 1.361 209 L HN 0.806 nan 8.230 nan 0.000 0.438 210 T N 2.007 116.530 114.554 -0.052 0.000 2.857 210 T HA 0.071 4.419 4.350 -0.003 0.000 0.266 210 T C 0.870 175.560 174.700 -0.015 0.000 1.048 210 T CA 1.065 63.141 62.100 -0.040 0.000 1.139 210 T CB 0.200 69.026 68.868 -0.069 0.000 0.874 210 T HN 0.712 nan 8.240 nan 0.000 0.455 211 G N -0.375 108.419 108.800 -0.009 0.000 2.725 211 G HA2 0.686 4.644 3.960 -0.003 0.000 0.288 211 G HA3 0.686 4.644 3.960 -0.003 0.000 0.288 211 G C -1.793 173.186 174.900 0.132 0.000 1.399 211 G CA -0.816 44.319 45.100 0.058 0.000 0.859 211 G HN 0.261 nan 8.290 nan 0.000 0.479 212 I N 0.769 121.454 120.570 0.191 0.000 2.447 212 I HA 0.231 4.399 4.170 -0.003 0.000 0.287 212 I C -0.005 176.240 176.117 0.212 0.000 1.023 212 I CA -0.977 60.427 61.300 0.173 0.000 1.083 212 I CB 2.291 40.323 38.000 0.053 0.000 1.245 212 I HN 0.149 nan 8.210 nan 0.000 0.434 213 V N 5.325 125.375 119.914 0.226 0.000 2.506 213 V HA -0.085 4.034 4.120 -0.003 0.000 0.296 213 V C 0.918 176.985 176.094 -0.045 0.000 1.004 213 V CA 0.875 63.169 62.300 -0.010 0.000 1.150 213 V CB 0.573 32.443 31.823 0.079 0.000 0.911 213 V HN 0.978 nan 8.190 nan 0.000 0.476 214 S N 5.262 120.862 115.700 -0.167 0.000 3.142 214 S HA 0.348 4.816 4.470 -0.003 0.000 0.223 214 S C 0.054 174.813 174.600 0.265 0.000 0.939 214 S CA 0.064 58.338 58.200 0.123 0.000 0.826 214 S CB 0.526 63.835 63.200 0.181 0.000 0.823 214 S HN 0.881 nan 8.310 nan 0.000 0.612 215 W N -0.066 121.175 121.300 -0.098 0.000 2.961 215 W HA 0.661 5.319 4.660 -0.003 0.000 0.368 215 W C -0.614 175.806 176.519 -0.165 0.000 1.213 215 W CA -0.599 56.688 57.345 -0.098 0.000 1.173 215 W CB 0.427 29.833 29.460 -0.090 0.000 1.487 215 W HN 0.627 nan 8.180 nan 0.000 0.585 216 G N 1.226 110.133 108.800 0.179 0.000 2.473 216 G HA2 0.394 4.352 3.960 -0.003 0.000 0.298 216 G HA3 0.394 4.352 3.960 -0.003 0.000 0.298 216 G C -1.866 173.159 174.900 0.208 0.000 1.575 216 G CA -1.160 43.965 45.100 0.041 0.000 0.846 216 G HN 0.662 nan 8.290 nan 0.000 0.585 220 c N -0.280 118.356 118.600 0.060 0.000 2.608 220 c HA 0.752 5.320 4.570 -0.003 0.000 0.325 220 c C 0.898 175.027 174.090 0.065 0.000 1.147 220 c CA 0.513 56.880 56.329 0.063 0.000 1.359 220 c CB 0.435 42.976 42.510 0.052 0.000 1.912 220 c HN 2.531 nan 8.230 nan 0.000 0.466 221 A N 2.760 125.638 122.820 0.097 0.000 2.687 221 A HA -0.171 4.147 4.320 -0.003 0.000 0.299 221 A C 0.196 177.840 177.584 0.099 0.000 1.497 221 A CA 1.425 53.541 52.037 0.131 0.000 0.751 221 A CB -1.851 17.206 19.000 0.095 0.000 1.048 221 A HN 0.840 nan 8.150 nan 0.000 0.464 222 L N -1.318 119.922 121.223 0.029 0.000 2.615 222 L HA 0.289 4.627 4.340 -0.003 0.000 0.206 222 L C 1.336 177.934 176.870 -0.453 0.000 1.581 222 L CA -0.226 54.533 54.840 -0.135 0.000 3.015 222 L CB -0.341 41.640 42.059 -0.129 0.000 2.814 222 L HN 0.354 nan 8.230 nan 0.000 0.914 223 D N 1.313 120.230 120.400 -2.472 0.000 3.057 223 D HA -0.188 4.451 4.640 -0.003 0.000 0.206 223 D C -0.235 175.299 176.300 -1.278 0.000 1.152 223 D CA 1.198 54.139 54.000 -1.765 0.000 0.654 223 D CB -0.637 39.497 40.800 -1.111 0.000 1.069 223 D HN 0.158 nan 8.370 nan 0.000 0.403 224 K N -0.208 119.642 120.400 -0.916 0.000 2.753 224 K HA 0.312 4.631 4.320 -0.003 0.000 0.185 224 K C -2.548 174.035 176.600 -0.028 0.000 1.071 224 K CA -1.601 54.397 56.287 -0.481 0.000 0.999 224 K CB 1.696 34.080 32.500 -0.194 0.000 1.244 224 K HN 0.018 nan 8.250 nan 0.000 0.594 225 P HA 0.044 nan 4.420 nan 0.000 0.273 225 P C 0.462 177.914 177.300 0.253 0.000 1.250 225 P CA -0.199 63.089 63.100 0.314 0.000 0.793 225 P CB 0.652 32.549 31.700 0.328 0.000 1.011 226 G N -0.361 108.554 108.800 0.191 0.000 2.415 226 G HA2 0.455 4.414 3.960 -0.003 0.000 0.269 226 G HA3 0.455 4.414 3.960 -0.003 0.000 0.269 226 G C -0.853 173.946 174.900 -0.169 0.000 1.209 226 G CA -0.272 44.814 45.100 -0.024 0.000 0.835 226 G HN 0.311 nan 8.290 nan 0.000 0.534 227 V N 2.007 121.510 119.914 -0.685 0.000 2.483 227 V HA 0.514 4.633 4.120 -0.003 0.000 0.295 227 V C -0.949 174.665 176.094 -0.800 0.000 1.035 227 V CA -0.626 61.216 62.300 -0.763 0.000 0.896 227 V CB 1.109 31.887 31.823 -1.742 0.000 0.986 227 V HN 0.636 nan 8.190 nan 0.000 0.447 228 Y N 0.447 120.624 120.300 -0.205 0.000 2.512 228 Y HA 0.472 5.021 4.550 -0.003 0.000 0.348 228 Y C 0.664 176.528 175.900 -0.059 0.000 0.990 228 Y CA -0.960 57.086 58.100 -0.089 0.000 1.033 228 Y CB 1.767 40.199 38.460 -0.045 0.000 1.259 228 Y HN 0.517 nan 8.280 nan 0.000 0.461 229 T N 2.937 117.538 114.554 0.078 0.000 2.888 229 T HA 0.099 4.448 4.350 -0.003 0.000 0.301 229 T C 0.323 175.042 174.700 0.032 0.000 1.001 229 T CA -0.298 61.792 62.100 -0.016 0.000 1.147 229 T CB 0.032 68.785 68.868 -0.191 0.000 0.931 229 T HN 0.412 nan 8.240 nan 0.000 0.541 230 R N 3.960 124.502 120.500 0.069 0.000 2.429 230 R HA 0.200 4.538 4.340 -0.003 0.000 0.302 230 R C 1.126 177.537 176.300 0.185 0.000 1.268 230 R CA -0.288 55.845 56.100 0.055 0.000 1.090 230 R CB -0.308 29.910 30.300 -0.138 0.000 1.102 230 R HN 0.531 nan 8.270 nan 0.000 0.522 231 V N 2.182 122.169 119.914 0.122 0.000 2.380 231 V HA -0.313 3.805 4.120 -0.003 0.000 0.251 231 V C 2.112 178.328 176.094 0.203 0.000 1.063 231 V CA 2.349 64.744 62.300 0.158 0.000 1.055 231 V CB -0.471 31.396 31.823 0.074 0.000 0.657 231 V HN 0.851 nan 8.190 nan 0.000 0.455 232 S N -0.974 114.809 115.700 0.139 0.000 2.595 232 S HA -0.162 4.306 4.470 -0.003 0.000 0.235 232 S C 1.389 175.953 174.600 -0.060 0.000 0.974 232 S CA 1.142 59.388 58.200 0.076 0.000 0.942 232 S CB -0.537 62.700 63.200 0.061 0.000 0.766 232 S HN 0.752 nan 8.310 nan 0.000 0.536 233 H N -0.877 118.077 119.070 -0.193 0.000 2.652 233 H HA 0.427 4.982 4.556 -0.003 0.000 0.274 233 H C -0.265 174.819 175.328 -0.406 0.000 1.021 233 H CA -0.417 55.338 56.048 -0.488 0.000 1.187 233 H CB 0.152 29.615 29.762 -0.498 0.000 1.505 233 H HN 0.505 nan 8.280 nan 0.000 0.530 234 F N -0.619 119.368 119.950 0.062 0.000 2.775 234 F HA 0.215 4.741 4.527 -0.002 0.000 0.313 234 F C 1.234 177.170 175.800 0.227 0.000 1.121 234 F CA -0.065 58.033 58.000 0.163 0.000 1.206 234 F CB 0.219 39.303 39.000 0.140 0.000 1.052 234 F HN 0.019 nan 8.300 nan 0.000 0.524 235 L N 0.731 122.105 121.223 0.251 0.000 2.042 235 L HA -0.149 4.189 4.340 -0.003 0.000 0.210 235 L C -0.371 176.600 176.870 0.170 0.000 1.076 235 L CA 1.636 56.586 54.840 0.184 0.000 0.749 235 L CB -1.686 40.438 42.059 0.109 0.000 0.893 235 L HN 0.071 nan 8.230 nan 0.000 0.432 236 P HA -0.215 nan 4.420 nan 0.000 0.215 236 P C 1.225 178.626 177.300 0.169 0.000 1.153 236 P CA 1.303 64.478 63.100 0.126 0.000 0.853 236 P CB -0.094 31.679 31.700 0.123 0.000 0.788 237 W N 0.399 121.782 121.300 0.139 0.000 2.355 237 W HA -0.160 4.497 4.660 -0.004 0.000 0.309 237 W C 2.009 178.651 176.519 0.204 0.000 1.206 237 W CA 1.469 58.953 57.345 0.231 0.000 1.284 237 W CB -0.855 28.827 29.460 0.370 0.000 1.145 237 W HN -0.204 nan 8.180 nan 0.000 0.502 238 I N 0.493 121.224 120.570 0.269 0.000 2.179 238 I HA -0.359 3.809 4.170 -0.003 0.000 0.242 238 I C 2.637 178.618 176.117 -0.226 0.000 1.088 238 I CA 1.707 62.988 61.300 -0.032 0.000 1.357 238 I CB -0.776 37.286 38.000 0.104 0.000 1.051 238 I HN -0.023 nan 8.210 nan 0.000 0.409 239 R N 0.940 121.368 120.500 -0.121 0.000 2.122 239 R HA -0.223 4.115 4.340 -0.003 0.000 0.236 239 R C 2.606 178.751 176.300 -0.258 0.000 1.129 239 R CA 2.360 58.362 56.100 -0.163 0.000 0.925 239 R CB -0.911 29.337 30.300 -0.086 0.000 0.850 239 R HN 0.505 nan 8.270 nan 0.000 0.431 240 S N 0.534 116.063 115.700 -0.284 0.000 2.359 240 S HA -0.188 4.281 4.470 -0.003 0.000 0.224 240 S C 1.857 176.123 174.600 -0.557 0.000 1.035 240 S CA 1.179 59.141 58.200 -0.396 0.000 1.018 240 S CB -0.625 62.311 63.200 -0.441 0.000 0.876 240 S HN 0.400 nan 8.310 nan 0.000 0.448 241 H N 2.323 121.048 119.070 -0.576 0.000 2.524 241 H HA 0.115 4.670 4.556 -0.003 0.000 0.282 241 H C 1.304 176.183 175.328 -0.748 0.000 1.016 241 H CA 1.357 57.004 56.048 -0.668 0.000 1.270 241 H CB -0.448 28.694 29.762 -1.032 0.000 1.394 241 H HN 0.718 nan 8.280 nan 0.000 0.568 242 T N 0.000 114.118 114.554 -0.727 0.000 3.816 242 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 242 T CA 0.000 61.458 62.100 -1.070 0.000 1.349 242 T CB 0.000 68.192 68.868 -1.127 0.000 0.612 242 T HN 0.000 nan 8.240 nan 0.000 0.658