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 2v16_1_C DATA FIRST_RESID -2 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcSY DATA SEQUENCE TAcVYHKLFD ASDSSSYKHN GTELTLRYST GTVSGFLSQD IITVGGITVT DATA SEQUENCE XQMFGEVTEM PALPFMLAEF DGVVGMGFIE QAIGRVTPIF DNIISQGVLK DATA SEQUENCE EDVFSFYYNR DSSLGGQIVL GGSDPQHYEG NFHYINLIKT GVWQIQMKGV DATA SEQUENCE SVGSSTLLcE DGcLALVDTG ASYISGSTSS IEKLMEALGA KKRLFXDYVV DATA SEQUENCE KcNEGPTLPD ISFHLGGKEY TLTSADYVFQ ESYLcTLAIH AMDIPPPTGP DATA SEQUENCE TWALGATFIR KFYTEFDRRN NRIGFALAR 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -2 G C 0.000 174.909 174.900 0.015 0.000 0.946 -2 G CA 0.000 45.106 45.100 0.009 0.000 0.502 -1 N N -0.275 118.434 118.700 0.014 0.000 2.884 -1 N HA 0.432 5.172 4.740 0.000 0.000 0.211 -1 N C -1.302 174.220 175.510 0.020 0.000 1.442 -1 N CA -0.249 52.813 53.050 0.019 0.000 0.757 -1 N CB 0.883 39.381 38.487 0.018 0.000 1.461 -1 N HN 0.545 nan 8.380 nan 0.000 0.557 0 T N 0.301 114.869 114.554 0.023 0.000 2.903 0 T HA 0.533 4.883 4.350 0.000 0.000 0.299 0 T C -0.744 173.978 174.700 0.036 0.000 1.093 0 T CA -0.351 61.763 62.100 0.024 0.000 1.002 0 T CB 2.164 71.043 68.868 0.018 0.000 1.127 0 T HN 0.037 nan 8.240 nan 0.000 0.488 1 T N 1.394 115.970 114.554 0.037 0.000 2.883 1 T HA 0.816 5.167 4.350 0.000 0.000 0.301 1 T C -1.070 173.657 174.700 0.045 0.000 1.158 1 T CA -0.642 61.489 62.100 0.051 0.000 1.007 1 T CB 1.847 70.748 68.868 0.056 0.000 1.186 1 T HN 0.656 nan 8.240 nan 0.000 0.499 2 S N 0.687 116.417 115.700 0.051 0.000 2.588 2 S HA 0.795 5.265 4.470 0.000 0.000 0.269 2 S C -1.498 173.111 174.600 0.014 0.000 1.157 2 S CA -1.022 57.195 58.200 0.029 0.000 0.824 2 S CB 1.916 65.128 63.200 0.020 0.000 1.126 2 S HN 0.851 nan 8.310 nan 0.000 0.464 3 S N 0.358 116.052 115.700 -0.010 0.000 2.548 3 S HA 0.711 5.181 4.470 0.000 0.000 0.276 3 S C -0.573 173.975 174.600 -0.087 0.000 1.129 3 S CA -0.804 57.365 58.200 -0.052 0.000 0.931 3 S CB 1.150 64.348 63.200 -0.003 0.000 1.068 3 S HN 0.524 nan 8.310 nan 0.000 0.480 4 V N 2.279 122.082 119.914 -0.186 0.000 3.170 4 V HA 0.517 4.637 4.120 0.000 0.000 0.309 4 V C -0.004 176.038 176.094 -0.087 0.000 1.071 4 V CA -0.798 61.406 62.300 -0.159 0.000 1.063 4 V CB 0.944 32.593 31.823 -0.289 0.000 1.123 4 V HN 0.877 nan 8.190 nan 0.000 0.464 5 I N 1.963 122.522 120.570 -0.017 0.000 2.406 5 I HA 0.444 4.614 4.170 0.000 0.000 0.290 5 I C -0.584 175.558 176.117 0.041 0.000 0.999 5 I CA -0.098 61.220 61.300 0.029 0.000 1.124 5 I CB 1.383 39.413 38.000 0.050 0.000 1.289 5 I HN 0.400 nan 8.210 nan 0.000 0.441 6 L N 4.758 126.012 121.223 0.052 0.000 2.334 6 L HA 0.607 4.947 4.340 0.000 0.000 0.270 6 L C -0.018 176.794 176.870 -0.098 0.000 1.018 6 L CA -0.772 54.077 54.840 0.015 0.000 0.811 6 L CB 1.579 43.702 42.059 0.108 0.000 1.271 6 L HN 0.373 nan 8.230 nan 0.000 0.443 7 T N 1.195 115.550 114.554 -0.331 0.000 2.799 7 T HA 0.214 4.564 4.350 0.000 0.000 0.286 7 T C -0.307 174.049 174.700 -0.573 0.000 0.973 7 T CA -0.341 61.488 62.100 -0.451 0.000 1.035 7 T CB 0.677 69.217 68.868 -0.547 0.000 0.932 7 T HN 0.486 nan 8.240 nan 0.000 0.469 8 N N 2.717 121.143 118.700 -0.456 0.000 2.425 8 N HA 0.160 4.900 4.740 0.000 0.000 0.268 8 N C -1.698 173.576 175.510 -0.394 0.000 0.991 8 N CA -0.510 52.099 53.050 -0.735 0.000 0.931 8 N CB 0.418 38.475 38.487 -0.717 0.000 1.130 8 N HN 0.620 nan 8.380 nan 0.000 0.493 9 Y N 5.178 125.217 120.300 -0.435 0.000 2.388 9 Y HA 0.315 4.866 4.550 0.000 0.000 0.328 9 Y C 0.649 176.441 175.900 -0.180 0.000 0.963 9 Y CA -0.466 57.524 58.100 -0.184 0.000 1.240 9 Y CB 0.540 39.012 38.460 0.021 0.000 1.118 9 Y HN 0.677 nan 8.280 nan 0.000 0.484 10 M N 4.484 123.782 119.600 -0.502 0.000 2.612 10 M HA -0.393 4.087 4.480 0.000 0.000 0.194 10 M C 0.062 176.262 176.300 -0.167 0.000 0.530 10 M CA 1.511 56.578 55.300 -0.389 0.000 0.548 10 M CB -1.039 31.228 32.600 -0.554 0.000 2.013 10 M HN 0.869 nan 8.290 nan 0.000 0.711 11 D N -2.022 118.283 120.400 -0.157 0.000 3.028 11 D HA -0.195 4.445 4.640 0.000 0.000 0.211 11 D C 1.113 177.463 176.300 0.082 0.000 1.136 11 D CA 2.070 56.076 54.000 0.009 0.000 0.987 11 D CB -0.913 40.046 40.800 0.266 0.000 1.128 11 D HN 0.825 nan 8.370 nan 0.000 0.406 12 T N -4.293 110.245 114.554 -0.026 0.000 3.001 12 T HA 0.236 4.586 4.350 0.000 0.000 0.251 12 T C 0.609 175.336 174.700 0.044 0.000 1.040 12 T CA -0.101 61.987 62.100 -0.021 0.000 0.985 12 T CB 0.784 69.604 68.868 -0.081 0.000 1.011 12 T HN 0.143 nan 8.240 nan 0.000 0.509 13 Q N 0.187 120.027 119.800 0.066 0.000 2.275 13 Q HA 0.401 4.741 4.340 0.000 0.000 0.258 13 Q C -2.151 173.861 176.000 0.019 0.000 0.960 13 Q CA -0.618 55.288 55.803 0.172 0.000 0.801 13 Q CB 2.049 31.004 28.738 0.361 0.000 1.302 13 Q HN 0.442 nan 8.270 nan 0.000 0.433 14 Y N 2.834 123.090 120.300 -0.074 0.000 2.464 14 Y HA 0.334 4.884 4.550 0.000 0.000 0.326 14 Y C -0.808 175.044 175.900 -0.080 0.000 0.969 14 Y CA -0.807 57.147 58.100 -0.244 0.000 1.270 14 Y CB 0.676 38.724 38.460 -0.686 0.000 1.103 14 Y HN 0.448 nan 8.280 nan 0.000 0.491 15 Y N 0.270 120.622 120.300 0.087 0.000 2.509 15 Y HA 1.013 5.563 4.550 0.000 0.000 0.341 15 Y C 0.084 176.091 175.900 0.179 0.000 1.038 15 Y CA -1.580 56.575 58.100 0.092 0.000 1.089 15 Y CB 1.444 39.936 38.460 0.053 0.000 1.241 15 Y HN 0.539 nan 8.280 nan 0.000 0.468 16 G N 0.873 109.928 108.800 0.425 0.000 3.140 16 G HA2 0.622 4.583 3.960 0.000 0.000 0.271 16 G HA3 0.622 4.583 3.960 0.000 0.000 0.271 16 G C -1.580 173.541 174.900 0.370 0.000 1.370 16 G CA -1.322 44.026 45.100 0.413 0.000 1.014 16 G HN 0.683 nan 8.290 nan 0.000 0.541 17 E N -0.451 119.928 120.200 0.298 0.000 2.199 17 E HA 0.540 4.890 4.350 0.000 0.000 0.269 17 E C -0.714 176.004 176.600 0.197 0.000 0.899 17 E CA -0.535 55.987 56.400 0.204 0.000 0.772 17 E CB 2.617 32.401 29.700 0.140 0.000 1.155 17 E HN 0.604 nan 8.360 nan 0.000 0.408 18 I N -2.450 118.209 120.570 0.147 0.000 3.042 18 I HA 0.783 4.953 4.170 0.000 0.000 0.310 18 I C -0.280 175.894 176.117 0.094 0.000 1.117 18 I CA -1.235 60.138 61.300 0.121 0.000 1.003 18 I CB 2.402 40.453 38.000 0.085 0.000 1.228 18 I HN 0.480 nan 8.210 nan 0.000 0.443 19 G N 4.752 113.595 108.800 0.071 0.000 2.605 19 G HA2 0.609 4.569 3.960 0.000 0.000 0.304 19 G HA3 0.609 4.569 3.960 0.000 0.000 0.304 19 G C -0.673 174.269 174.900 0.070 0.000 1.333 19 G CA -0.410 44.729 45.100 0.064 0.000 0.973 19 G HN 0.388 nan 8.290 nan 0.000 0.507 20 I N 1.843 122.480 120.570 0.110 0.000 2.395 20 I HA 0.617 4.787 4.170 0.000 0.000 0.289 20 I C 0.968 177.230 176.117 0.241 0.000 1.023 20 I CA -0.416 60.915 61.300 0.052 0.000 1.350 20 I CB 0.005 37.861 38.000 -0.240 0.000 1.409 20 I HN 0.944 nan 8.210 nan 0.000 0.507 21 G N 4.676 113.618 108.800 0.237 0.000 2.767 21 G HA2 -0.132 3.828 3.960 0.000 0.000 0.686 21 G HA3 -0.132 3.828 3.960 0.000 0.000 0.686 21 G C -0.273 174.740 174.900 0.188 0.000 1.213 21 G CA -0.826 44.452 45.100 0.297 0.000 0.803 21 G HN 0.744 nan 8.290 nan 0.000 0.603 22 T N 3.699 118.356 114.554 0.172 0.000 3.281 22 T HA 0.535 4.885 4.350 0.000 0.000 0.359 22 T C -1.967 172.784 174.700 0.084 0.000 1.459 22 T CA -0.777 61.391 62.100 0.113 0.000 1.114 22 T CB 1.159 70.087 68.868 0.101 0.000 1.162 22 T HN 0.646 nan 8.240 nan 0.000 0.665 23 P HA 0.231 nan 4.420 nan 0.000 0.267 23 P C -2.687 174.642 177.300 0.049 0.000 1.209 23 P CA -1.543 61.580 63.100 0.040 0.000 0.763 23 P CB -0.264 31.445 31.700 0.015 0.000 0.816 24 P HA 0.044 nan 4.420 nan 0.000 0.265 24 P C -0.395 176.905 177.300 0.000 0.000 1.187 24 P CA 0.467 63.595 63.100 0.046 0.000 0.766 24 P CB 0.367 32.082 31.700 0.025 0.000 0.820 25 Q N 0.788 120.589 119.800 0.002 0.000 2.307 25 Q HA 0.387 4.727 4.340 0.000 0.000 0.262 25 Q C -0.461 175.249 176.000 -0.483 0.000 0.961 25 Q CA -0.326 55.356 55.803 -0.201 0.000 0.882 25 Q CB 1.316 30.073 28.738 0.031 0.000 1.264 25 Q HN 0.297 nan 8.270 nan 0.000 0.446 26 T N 3.605 117.797 114.554 -0.603 0.000 2.743 26 T HA 0.487 4.838 4.350 0.000 0.000 0.292 26 T C -1.049 173.295 174.700 -0.593 0.000 0.972 26 T CA -0.152 61.679 62.100 -0.448 0.000 0.967 26 T CB 0.063 68.810 68.868 -0.202 0.000 0.926 26 T HN 0.276 nan 8.240 nan 0.000 0.459 27 F N 2.031 121.969 119.950 -0.021 0.000 2.522 27 F HA 0.493 5.020 4.527 0.000 0.000 0.324 27 F C 0.765 176.544 175.800 -0.035 0.000 1.077 27 F CA -1.288 56.689 58.000 -0.037 0.000 0.944 27 F CB 1.661 40.607 39.000 -0.090 0.000 1.175 27 F HN 0.142 nan 8.300 nan 0.000 0.468 28 K N 2.378 122.883 120.400 0.174 0.000 2.297 28 K HA 0.568 4.889 4.320 0.000 0.000 0.286 28 K C -1.005 175.617 176.600 0.037 0.000 1.053 28 K CA -0.444 55.911 56.287 0.113 0.000 0.940 28 K CB 1.244 33.747 32.500 0.005 0.000 1.019 28 K HN 0.481 nan 8.250 nan 0.000 0.475 29 V N -0.418 119.486 119.914 -0.016 0.000 3.087 29 V HA 0.437 4.558 4.120 0.000 0.000 0.306 29 V C -0.523 175.347 176.094 -0.373 0.000 1.187 29 V CA -1.211 60.927 62.300 -0.269 0.000 0.999 29 V CB 1.709 33.233 31.823 -0.499 0.000 1.049 29 V HN 0.337 nan 8.190 nan 0.000 0.431 30 V N 2.934 122.511 119.914 -0.561 0.000 2.583 30 V HA 0.417 4.537 4.120 0.000 0.000 0.287 30 V C -0.370 175.451 176.094 -0.455 0.000 1.051 30 V CA 0.176 62.202 62.300 -0.457 0.000 1.010 30 V CB 0.770 32.166 31.823 -0.711 0.000 0.988 30 V HN 0.708 nan 8.190 nan 0.000 0.478 31 F N 2.626 122.571 119.950 -0.008 0.000 2.334 31 F HA 0.371 4.898 4.527 0.000 0.000 0.367 31 F C 0.266 176.073 175.800 0.012 0.000 1.115 31 F CA -0.755 57.255 58.000 0.016 0.000 1.116 31 F CB 0.907 39.952 39.000 0.074 0.000 1.230 31 F HN 0.427 nan 8.300 nan 0.000 0.484 32 D N 1.738 122.128 120.400 -0.017 0.000 2.359 32 D HA 0.137 4.777 4.640 0.000 0.000 0.230 32 D C 1.033 177.241 176.300 -0.153 0.000 1.118 32 D CA -0.169 53.768 54.000 -0.106 0.000 0.844 32 D CB 1.110 41.852 40.800 -0.097 0.000 1.059 32 D HN 0.555 nan 8.370 nan 0.000 0.493 33 T N -0.057 114.336 114.554 -0.269 0.000 3.148 33 T HA 0.136 4.486 4.350 0.000 0.000 0.253 33 T C 1.583 176.295 174.700 0.020 0.000 1.134 33 T CA 0.065 62.033 62.100 -0.219 0.000 1.051 33 T CB 0.200 68.701 68.868 -0.612 0.000 0.959 33 T HN 0.297 nan 8.240 nan 0.000 0.525 34 G N 0.961 109.782 108.800 0.035 0.000 2.985 34 G HA2 0.408 4.368 3.960 0.000 0.000 0.209 34 G HA3 0.408 4.368 3.960 0.000 0.000 0.209 34 G C 0.344 175.340 174.900 0.159 0.000 1.165 34 G CA 0.172 45.339 45.100 0.112 0.000 0.776 34 G HN 0.777 nan 8.290 nan 0.000 0.541 35 S N -2.331 113.458 115.700 0.149 0.000 2.643 35 S HA 0.574 5.044 4.470 0.000 0.000 0.270 35 S C -0.128 174.553 174.600 0.136 0.000 1.166 35 S CA -0.390 57.919 58.200 0.182 0.000 0.815 35 S CB 1.645 65.029 63.200 0.307 0.000 1.139 35 S HN -0.122 nan 8.310 nan 0.000 0.472 36 S N 0.120 115.899 115.700 0.132 0.000 2.629 36 S HA 0.383 4.853 4.470 0.000 0.000 0.236 36 S C -0.172 174.488 174.600 0.099 0.000 1.010 36 S CA -0.372 57.891 58.200 0.106 0.000 0.981 36 S CB -0.483 62.784 63.200 0.111 0.000 0.919 36 S HN 0.647 nan 8.310 nan 0.000 0.514 37 N N 0.680 119.455 118.700 0.124 0.000 2.430 37 N HA 0.512 5.252 4.740 0.000 0.000 0.298 37 N C -1.035 174.554 175.510 0.130 0.000 1.130 37 N CA -0.428 52.698 53.050 0.126 0.000 0.894 37 N CB 1.554 40.124 38.487 0.139 0.000 1.209 37 N HN -0.106 nan 8.380 nan 0.000 0.503 38 V N 2.387 122.366 119.914 0.109 0.000 2.427 38 V HA 0.591 4.712 4.120 0.000 0.000 0.286 38 V C -0.482 175.704 176.094 0.154 0.000 1.034 38 V CA -0.599 61.731 62.300 0.050 0.000 0.893 38 V CB 0.320 32.171 31.823 0.046 0.000 0.982 38 V HN 0.644 nan 8.190 nan 0.000 0.452 39 W N 3.935 125.192 121.300 -0.071 0.000 3.118 39 W HA 0.879 5.539 4.660 0.000 0.000 0.328 39 W C -1.409 174.975 176.519 -0.225 0.000 1.239 39 W CA -1.136 56.152 57.345 -0.096 0.000 1.176 39 W CB 1.246 30.645 29.460 -0.101 0.000 1.433 39 W HN 0.607 nan 8.180 nan 0.000 0.562 40 V N -2.278 117.628 119.914 -0.012 0.000 3.188 40 V HA 0.716 4.836 4.120 0.000 0.000 0.305 40 V C -2.868 173.171 176.094 -0.092 0.000 1.232 40 V CA -2.703 59.394 62.300 -0.338 0.000 1.043 40 V CB 1.901 33.160 31.823 -0.940 0.000 1.068 40 V HN 0.382 nan 8.190 nan 0.000 0.439 41 P HA 0.381 nan 4.420 nan 0.000 0.277 41 P C -0.513 176.806 177.300 0.031 0.000 1.240 41 P CA 0.090 63.179 63.100 -0.018 0.000 0.798 41 P CB 1.435 33.130 31.700 -0.009 0.000 0.979 42 S N -0.309 115.420 115.700 0.048 0.000 2.537 42 S HA 0.306 4.776 4.470 0.000 0.000 0.301 42 S C 1.486 176.150 174.600 0.107 0.000 1.092 42 S CA -0.354 57.914 58.200 0.113 0.000 1.048 42 S CB 0.685 63.943 63.200 0.096 0.000 1.053 42 S HN 0.457 nan 8.310 nan 0.000 0.501 43 S N 3.590 119.363 115.700 0.122 0.000 2.368 43 S HA -0.047 4.424 4.470 0.000 0.000 0.224 43 S C 1.501 176.151 174.600 0.084 0.000 1.029 43 S CA 0.708 58.959 58.200 0.085 0.000 0.988 43 S CB -0.385 62.840 63.200 0.041 0.000 0.838 43 S HN 0.723 nan 8.310 nan 0.000 0.462 44 K N 0.509 120.979 120.400 0.118 0.000 2.360 44 K HA 0.015 4.335 4.320 0.000 0.000 0.201 44 K C 0.905 177.563 176.600 0.097 0.000 1.046 44 K CA 0.297 56.659 56.287 0.124 0.000 0.945 44 K CB -0.641 31.990 32.500 0.218 0.000 0.750 44 K HN 0.505 nan 8.250 nan 0.000 0.464 45 c N 1.406 120.047 118.600 0.068 0.000 2.596 45 c HA -0.002 4.568 4.570 0.000 0.000 0.414 45 c C 2.168 176.310 174.090 0.087 0.000 1.396 45 c CA -0.110 56.236 56.329 0.029 0.000 1.698 45 c CB -0.010 42.500 42.510 -0.000 0.000 2.572 45 c HN 0.512 nan 8.230 nan 0.000 0.604 46 S N 3.618 119.404 115.700 0.143 0.000 2.404 46 S HA 0.060 4.530 4.470 0.000 0.000 0.191 46 S C -0.320 174.423 174.600 0.239 0.000 1.254 46 S CA 1.421 59.736 58.200 0.193 0.000 1.821 46 S CB -0.473 62.911 63.200 0.306 0.000 0.822 46 S HN 1.170 nan 8.310 nan 0.000 0.370 47 Y N -0.185 120.143 120.300 0.045 0.000 2.688 47 Y HA -0.163 4.387 4.550 0.000 0.000 0.027 47 Y C 1.325 177.281 175.900 0.093 0.000 1.920 47 Y CA 0.369 58.504 58.100 0.058 0.000 1.290 47 Y CB -1.538 36.949 38.460 0.046 0.000 1.952 47 Y HN 0.698 nan 8.280 nan 0.000 0.277 48 T N -0.954 113.729 114.554 0.214 0.000 2.995 48 T HA -0.004 4.347 4.350 0.000 0.000 0.269 48 T C 1.896 176.832 174.700 0.393 0.000 1.091 48 T CA 0.911 63.176 62.100 0.276 0.000 1.128 48 T CB -0.048 68.968 68.868 0.247 0.000 0.891 48 T HN 0.829 nan 8.240 nan 0.000 0.492 49 A N 0.511 123.537 122.820 0.344 0.000 2.024 49 A HA -0.057 4.263 4.320 0.000 0.000 0.220 49 A C 2.527 180.365 177.584 0.423 0.000 1.164 49 A CA 1.341 53.613 52.037 0.391 0.000 0.643 49 A CB -1.388 17.763 19.000 0.252 0.000 0.806 49 A HN 0.686 nan 8.150 nan 0.000 0.451 50 c N -0.822 117.947 118.600 0.282 0.000 2.539 50 c HA 0.088 4.658 4.570 0.000 0.000 0.268 50 c C 2.553 176.747 174.090 0.174 0.000 1.395 50 c CA 0.729 57.180 56.329 0.203 0.000 1.757 50 c CB -1.109 41.489 42.510 0.147 0.000 1.851 50 c HN 0.647 nan 8.230 nan 0.000 0.545 51 V N -2.982 117.029 119.914 0.162 0.000 3.129 51 V HA 0.010 4.130 4.120 0.000 0.000 0.259 51 V C 1.412 177.380 176.094 -0.210 0.000 1.116 51 V CA 1.419 63.681 62.300 -0.063 0.000 1.127 51 V CB -1.117 30.552 31.823 -0.256 0.000 0.742 51 V HN 0.538 nan 8.190 nan 0.000 0.474 52 Y N -0.535 119.803 120.300 0.064 0.000 2.449 52 Y HA 0.463 5.013 4.550 0.000 0.000 0.254 52 Y C 1.146 176.860 175.900 -0.310 0.000 1.140 52 Y CA -0.382 57.659 58.100 -0.098 0.000 1.272 52 Y CB 0.025 38.391 38.460 -0.157 0.000 1.114 52 Y HN 0.376 nan 8.280 nan 0.000 0.525 53 H N -0.621 118.517 119.070 0.113 0.000 2.771 53 H HA 0.362 4.918 4.556 0.000 0.000 0.367 53 H C -0.281 175.102 175.328 0.092 0.000 1.172 53 H CA -1.208 54.885 56.048 0.076 0.000 1.186 53 H CB 1.050 30.849 29.762 0.062 0.000 1.790 53 H HN -0.216 nan 8.280 nan 0.000 0.556 54 K N 1.773 122.324 120.400 0.252 0.000 2.382 54 K HA 0.184 4.504 4.320 0.000 0.000 0.275 54 K C -0.602 176.248 176.600 0.417 0.000 1.009 54 K CA 0.003 56.443 56.287 0.255 0.000 0.970 54 K CB 0.590 33.250 32.500 0.266 0.000 0.934 54 K HN 0.341 nan 8.250 nan 0.000 0.479 55 L N 2.498 123.931 121.223 0.350 0.000 2.334 55 L HA 0.463 4.803 4.340 0.000 0.000 0.272 55 L C -0.133 177.009 176.870 0.453 0.000 1.020 55 L CA -1.121 53.919 54.840 0.333 0.000 0.812 55 L CB 0.640 42.808 42.059 0.182 0.000 1.264 55 L HN 0.439 nan 8.230 nan 0.000 0.439 56 F N 1.365 121.453 119.950 0.230 0.000 2.405 56 F HA 0.356 4.883 4.527 0.000 0.000 0.355 56 F C -0.295 175.587 175.800 0.136 0.000 1.121 56 F CA -0.439 57.727 58.000 0.275 0.000 1.112 56 F CB 0.832 39.945 39.000 0.188 0.000 1.126 56 F HN 0.338 nan 8.300 nan 0.000 0.481 57 D N 4.734 124.831 120.400 -0.506 0.000 2.392 57 D HA 0.428 5.068 4.640 0.000 0.000 0.228 57 D C 0.242 176.052 176.300 -0.817 0.000 1.074 57 D CA -0.062 53.659 54.000 -0.465 0.000 0.838 57 D CB 1.813 42.422 40.800 -0.318 0.000 1.067 57 D HN 0.697 nan 8.370 nan 0.000 0.511 58 A N 2.268 124.685 122.820 -0.672 0.000 2.308 58 A HA 0.053 4.374 4.320 0.000 0.000 0.217 58 A C 1.077 178.379 177.584 -0.470 0.000 1.216 58 A CA -0.064 51.538 52.037 -0.724 0.000 0.864 58 A CB -0.006 18.466 19.000 -0.879 0.000 0.902 58 A HN 0.404 nan 8.150 nan 0.000 0.499 59 S N -0.933 114.567 115.700 -0.333 0.000 2.699 59 S HA 0.348 4.819 4.470 0.000 0.000 0.251 59 S C -0.236 174.291 174.600 -0.122 0.000 1.179 59 S CA 0.099 58.193 58.200 -0.176 0.000 1.200 59 S CB -0.146 62.981 63.200 -0.122 0.000 0.848 59 S HN 0.280 nan 8.310 nan 0.000 0.472 60 D N 0.069 120.385 120.400 -0.141 0.000 2.682 60 D HA 0.195 4.835 4.640 0.000 0.000 0.291 60 D C -0.909 175.347 176.300 -0.073 0.000 1.585 60 D CA -0.004 53.934 54.000 -0.103 0.000 0.845 60 D CB 0.910 41.611 40.800 -0.164 0.000 1.323 60 D HN 0.311 nan 8.370 nan 0.000 0.438 61 S N -0.610 115.065 115.700 -0.041 0.000 2.707 61 S HA 0.329 4.799 4.470 0.000 0.000 0.303 61 S C 1.014 175.695 174.600 0.135 0.000 1.132 61 S CA -0.415 57.828 58.200 0.072 0.000 1.046 61 S CB 1.288 64.598 63.200 0.183 0.000 1.004 61 S HN -0.015 nan 8.310 nan 0.000 0.483 62 S N 2.503 118.272 115.700 0.115 0.000 2.383 62 S HA -0.103 4.367 4.470 0.000 0.000 0.229 62 S C 1.728 176.422 174.600 0.155 0.000 1.030 62 S CA 1.803 60.070 58.200 0.112 0.000 1.002 62 S CB -0.070 63.180 63.200 0.083 0.000 0.829 62 S HN 0.872 nan 8.310 nan 0.000 0.467 63 S N -0.397 115.422 115.700 0.198 0.000 2.540 63 S HA 0.233 4.703 4.470 0.000 0.000 0.218 63 S C 0.231 174.971 174.600 0.234 0.000 0.977 63 S CA -0.637 57.676 58.200 0.189 0.000 0.918 63 S CB -0.415 62.882 63.200 0.162 0.000 0.806 63 S HN 0.499 nan 8.310 nan 0.000 0.496 64 Y N 3.002 123.418 120.300 0.193 0.000 2.511 64 Y HA 0.445 4.995 4.550 0.000 0.000 0.347 64 Y C -0.035 175.967 175.900 0.170 0.000 1.257 64 Y CA -0.011 58.230 58.100 0.234 0.000 1.469 64 Y CB 0.426 39.057 38.460 0.285 0.000 1.353 64 Y HN 0.089 nan 8.280 nan 0.000 0.617 65 K N 3.502 123.329 120.400 -0.955 0.000 2.588 65 K HA 0.207 4.527 4.320 0.000 0.000 0.250 65 K C -1.840 174.211 176.600 -0.914 0.000 0.972 65 K CA -0.632 55.202 56.287 -0.755 0.000 0.821 65 K CB 0.314 32.633 32.500 -0.303 0.000 1.249 65 K HN 0.798 nan 8.250 nan 0.000 0.442 66 H N 2.682 121.302 119.070 -0.751 0.000 2.897 66 H HA 0.228 4.784 4.556 0.000 0.000 0.347 66 H C -0.115 175.125 175.328 -0.146 0.000 1.068 66 H CA 0.953 56.813 56.048 -0.314 0.000 1.426 66 H CB 0.779 30.504 29.762 -0.063 0.000 1.410 66 H HN 0.753 nan 8.280 nan 0.000 0.597 67 N N 1.910 120.344 118.700 -0.443 0.000 3.490 67 N HA 0.116 4.856 4.740 0.000 0.000 0.213 67 N C 0.891 176.064 175.510 -0.560 0.000 1.237 67 N CA 1.009 53.789 53.050 -0.450 0.000 1.142 67 N CB 0.265 38.616 38.487 -0.227 0.000 1.246 67 N HN 0.761 nan 8.380 nan 0.000 0.684 68 G N 0.213 108.939 108.800 -0.123 0.000 2.278 68 G HA2 -0.220 3.741 3.960 0.000 0.000 0.210 68 G HA3 -0.220 3.741 3.960 0.000 0.000 0.210 68 G C 0.065 174.978 174.900 0.023 0.000 1.000 68 G CA 0.598 45.665 45.100 -0.054 0.000 0.635 68 G HN 0.727 nan 8.290 nan 0.000 0.495 69 T N 1.349 115.898 114.554 -0.007 0.000 2.926 69 T HA 0.518 4.869 4.350 0.000 0.000 0.307 69 T C 0.121 174.862 174.700 0.068 0.000 1.059 69 T CA -0.148 61.959 62.100 0.010 0.000 1.122 69 T CB 1.771 70.626 68.868 -0.021 0.000 0.972 69 T HN 0.330 nan 8.240 nan 0.000 0.545 70 E N 0.888 121.117 120.200 0.049 0.000 2.373 70 E HA 0.519 4.869 4.350 0.000 0.000 0.263 70 E C -0.437 176.168 176.600 0.009 0.000 1.073 70 E CA -0.621 55.810 56.400 0.052 0.000 0.894 70 E CB 1.418 31.133 29.700 0.025 0.000 1.008 70 E HN 0.624 nan 8.360 nan 0.000 0.420 71 L N 0.315 121.530 121.223 -0.013 0.000 2.611 71 L HA 0.308 4.649 4.340 0.000 0.000 0.260 71 L C -1.390 175.430 176.870 -0.083 0.000 0.924 71 L CA -0.065 54.745 54.840 -0.049 0.000 0.901 71 L CB 2.407 44.433 42.059 -0.055 0.000 1.369 71 L HN 0.339 nan 8.230 nan 0.000 0.415 72 T N 5.922 120.418 114.554 -0.097 0.000 2.786 72 T HA 0.616 4.966 4.350 0.000 0.000 0.283 72 T C -0.573 174.023 174.700 -0.173 0.000 0.992 72 T CA -0.299 61.724 62.100 -0.127 0.000 0.954 72 T CB 0.964 69.777 68.868 -0.093 0.000 0.934 72 T HN 0.493 nan 8.240 nan 0.000 0.440 73 L N 4.012 125.080 121.223 -0.259 0.000 2.280 73 L HA 0.538 4.878 4.340 0.000 0.000 0.287 73 L C 0.449 177.044 176.870 -0.458 0.000 1.023 73 L CA -0.775 53.828 54.840 -0.396 0.000 0.819 73 L CB 1.156 42.932 42.059 -0.473 0.000 1.212 73 L HN 0.381 nan 8.230 nan 0.000 0.420 74 R N 2.705 122.958 120.500 -0.413 0.000 2.312 74 R HA 0.568 4.908 4.340 0.000 0.000 0.311 74 R C -1.172 174.964 176.300 -0.273 0.000 1.004 74 R CA -0.292 55.648 56.100 -0.266 0.000 0.902 74 R CB 1.347 31.572 30.300 -0.124 0.000 1.073 74 R HN 0.369 nan 8.270 nan 0.000 0.457 75 Y N -0.684 119.655 120.300 0.065 0.000 2.914 75 Y HA 0.185 4.735 4.550 0.000 0.000 0.315 75 Y C 1.612 177.546 175.900 0.056 0.000 1.345 75 Y CA -0.687 57.459 58.100 0.077 0.000 1.121 75 Y CB 0.957 39.494 38.460 0.128 0.000 1.363 75 Y HN 0.487 nan 8.280 nan 0.000 0.566 76 S N -0.536 115.307 115.700 0.239 0.000 2.383 76 S HA -0.135 4.335 4.470 0.000 0.000 0.229 76 S C 1.101 175.758 174.600 0.095 0.000 1.030 76 S CA 2.093 60.373 58.200 0.132 0.000 1.002 76 S CB -0.549 62.723 63.200 0.121 0.000 0.829 76 S HN 0.792 nan 8.310 nan 0.000 0.467 77 T N -2.312 112.310 114.554 0.114 0.000 3.393 77 T HA 0.623 4.973 4.350 0.000 0.000 0.298 77 T C 0.069 174.775 174.700 0.009 0.000 1.004 77 T CA 0.144 62.266 62.100 0.037 0.000 0.956 77 T CB 0.514 69.359 68.868 -0.038 0.000 1.182 77 T HN 0.534 nan 8.240 nan 0.000 0.497 78 G N 0.228 109.102 108.800 0.123 0.000 2.358 78 G HA2 0.440 4.400 3.960 0.000 0.000 0.303 78 G HA3 0.440 4.400 3.960 0.000 0.000 0.303 78 G C -1.229 173.869 174.900 0.330 0.000 1.537 78 G CA -0.695 44.514 45.100 0.181 0.000 0.928 78 G HN 0.251 nan 8.290 nan 0.000 0.656 79 T N -0.199 114.500 114.554 0.242 0.000 2.912 79 T HA 0.814 5.164 4.350 0.000 0.000 0.288 79 T C 0.046 174.771 174.700 0.041 0.000 1.030 79 T CA -0.202 61.962 62.100 0.107 0.000 1.020 79 T CB 1.693 70.580 68.868 0.031 0.000 1.056 79 T HN 1.769 nan 8.240 nan 0.000 0.480 80 V N -0.881 118.935 119.914 -0.163 0.000 2.841 80 V HA 0.945 5.066 4.120 0.000 0.000 0.310 80 V C -0.569 175.320 176.094 -0.342 0.000 1.090 80 V CA -0.596 61.471 62.300 -0.389 0.000 0.930 80 V CB 2.015 33.321 31.823 -0.862 0.000 1.014 80 V HN 0.804 nan 8.190 nan 0.000 0.425 81 S N 1.284 116.797 115.700 -0.312 0.000 2.632 81 S HA 1.049 5.519 4.470 0.000 0.000 0.289 81 S C 0.146 174.620 174.600 -0.211 0.000 1.115 81 S CA 0.333 58.404 58.200 -0.216 0.000 0.889 81 S CB 1.812 64.936 63.200 -0.128 0.000 1.116 81 S HN 1.945 nan 8.310 nan 0.000 0.486 82 G N 0.974 109.702 108.800 -0.121 0.000 2.552 82 G HA2 0.484 4.445 3.960 0.000 0.000 0.137 82 G HA3 0.484 4.445 3.960 0.000 0.000 0.137 82 G C -1.890 173.037 174.900 0.044 0.000 1.135 82 G CA 0.054 45.110 45.100 -0.074 0.000 1.047 82 G HN 1.228 nan 8.290 nan 0.000 0.501 83 F N -1.137 118.778 119.950 -0.059 0.000 2.741 83 F HA 0.782 5.309 4.527 0.000 0.000 0.311 83 F C -1.394 174.360 175.800 -0.076 0.000 1.149 83 F CA -1.534 56.434 58.000 -0.054 0.000 0.930 83 F CB 0.920 39.907 39.000 -0.021 0.000 1.312 83 F HN 0.503 nan 8.300 nan 0.000 0.450 84 L N 2.737 123.957 121.223 -0.006 0.000 2.350 84 L HA 0.732 5.072 4.340 0.000 0.000 0.275 84 L C 0.106 176.870 176.870 -0.176 0.000 1.099 84 L CA -0.373 54.369 54.840 -0.163 0.000 0.808 84 L CB 1.701 43.711 42.059 -0.082 0.000 1.149 84 L HN 1.011 nan 8.230 nan 0.000 0.442 85 S N 2.254 117.662 115.700 -0.486 0.000 2.671 85 S HA 0.701 5.171 4.470 0.000 0.000 0.277 85 S C -1.293 172.920 174.600 -0.645 0.000 1.165 85 S CA -0.869 57.051 58.200 -0.466 0.000 0.822 85 S CB 2.458 65.675 63.200 0.029 0.000 1.150 85 S HN 0.624 nan 8.310 nan 0.000 0.479 86 Q N 0.641 120.239 119.800 -0.337 0.000 2.345 86 Q HA 0.833 5.173 4.340 0.000 0.000 0.275 86 Q C -1.911 174.145 176.000 0.094 0.000 1.063 86 Q CA -0.728 54.989 55.803 -0.143 0.000 0.819 86 Q CB 2.225 30.916 28.738 -0.078 0.000 1.356 86 Q HN 0.629 nan 8.270 nan 0.000 0.418 87 D N 1.150 121.733 120.400 0.305 0.000 2.713 87 D HA 0.396 5.037 4.640 0.000 0.000 0.306 87 D C -1.181 175.267 176.300 0.247 0.000 1.299 87 D CA -0.687 53.525 54.000 0.352 0.000 0.823 87 D CB 1.885 43.028 40.800 0.571 0.000 1.353 87 D HN 0.745 nan 8.370 nan 0.000 0.447 88 I N -0.660 120.024 120.570 0.189 0.000 2.440 88 I HA 0.599 4.769 4.170 0.000 0.000 0.294 88 I C -0.430 175.740 176.117 0.088 0.000 0.995 88 I CA -0.516 60.858 61.300 0.122 0.000 1.306 88 I CB 1.201 39.260 38.000 0.098 0.000 1.407 88 I HN 0.224 nan 8.210 nan 0.000 0.501 89 I N 4.040 124.641 120.570 0.052 0.000 2.647 89 I HA 0.331 4.501 4.170 0.000 0.000 0.295 89 I C -0.613 175.525 176.117 0.035 0.000 1.078 89 I CA -0.488 60.821 61.300 0.014 0.000 1.048 89 I CB 2.609 40.595 38.000 -0.024 0.000 1.239 89 I HN 0.649 nan 8.210 nan 0.000 0.421 90 T N 5.079 119.656 114.554 0.039 0.000 2.788 90 T HA 0.455 4.805 4.350 0.000 0.000 0.296 90 T C -0.354 174.383 174.700 0.061 0.000 1.009 90 T CA -0.609 61.519 62.100 0.047 0.000 0.949 90 T CB 0.953 69.849 68.868 0.046 0.000 0.946 90 T HN 0.321 nan 8.240 nan 0.000 0.453 91 V N 0.073 120.025 119.914 0.063 0.000 2.417 91 V HA 0.863 4.983 4.120 0.000 0.000 0.291 91 V C 0.955 177.072 176.094 0.038 0.000 1.024 91 V CA -0.699 61.652 62.300 0.085 0.000 0.861 91 V CB 0.603 32.490 31.823 0.106 0.000 0.985 91 V HN 1.110 nan 8.190 nan 0.000 0.436 92 G N 2.689 111.505 108.800 0.026 0.000 2.323 92 G HA2 0.117 4.077 3.960 0.000 0.000 0.292 92 G HA3 0.117 4.077 3.960 0.000 0.000 0.292 92 G C 1.243 176.152 174.900 0.014 0.000 1.040 92 G CA 0.669 45.772 45.100 0.006 0.000 0.942 92 G HN 2.733 nan 8.290 nan 0.000 0.506 93 G N -1.873 106.940 108.800 0.023 0.000 2.162 93 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 93 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 93 G C 0.331 175.243 174.900 0.020 0.000 0.976 93 G CA 0.651 45.764 45.100 0.021 0.000 0.655 93 G HN 1.373 nan 8.290 nan 0.000 0.533 94 I N 1.011 121.593 120.570 0.020 0.000 2.404 94 I HA 0.469 4.639 4.170 0.000 0.000 0.293 94 I C 0.112 176.242 176.117 0.021 0.000 0.992 94 I CA -0.535 60.774 61.300 0.015 0.000 1.149 94 I CB 2.188 40.193 38.000 0.008 0.000 1.315 94 I HN -0.014 nan 8.210 nan 0.000 0.446 95 T N 6.317 120.884 114.554 0.021 0.000 2.771 95 T HA 0.621 4.971 4.350 0.000 0.000 0.281 95 T C -0.464 174.251 174.700 0.025 0.000 0.982 95 T CA -0.438 61.678 62.100 0.028 0.000 0.978 95 T CB 1.134 70.020 68.868 0.030 0.000 0.930 95 T HN 0.403 nan 8.240 nan 0.000 0.447 96 V N 1.450 121.383 119.914 0.032 0.000 3.102 96 V HA 0.943 5.063 4.120 0.000 0.000 0.312 96 V C 0.086 176.208 176.094 0.047 0.000 1.135 96 V CA -1.069 61.249 62.300 0.030 0.000 1.022 96 V CB 1.698 33.535 31.823 0.024 0.000 1.056 96 V HN 0.879 nan 8.190 nan 0.000 0.436 100 M N 4.392 124.033 119.600 0.069 0.000 2.084 100 M HA 0.487 4.967 4.480 0.000 0.000 0.351 100 M C -0.910 175.361 176.300 -0.048 0.000 1.240 100 M CA -0.081 55.185 55.300 -0.056 0.000 1.083 100 M CB -0.580 31.990 32.600 -0.050 0.000 1.593 100 M HN 0.631 nan 8.290 nan 0.000 0.463 101 F N 0.544 120.446 119.950 -0.080 0.000 2.726 101 F HA 0.942 5.469 4.527 0.000 0.000 0.324 101 F C -0.104 175.619 175.800 -0.129 0.000 1.140 101 F CA -1.393 56.547 58.000 -0.100 0.000 0.964 101 F CB 0.936 39.842 39.000 -0.156 0.000 1.399 101 F HN 0.456 nan 8.300 nan 0.000 0.491 102 G N -0.089 108.752 108.800 0.068 0.000 2.416 102 G HA2 0.504 4.464 3.960 0.000 0.000 0.329 102 G HA3 0.504 4.464 3.960 0.000 0.000 0.329 102 G C -1.816 173.085 174.900 0.002 0.000 1.173 102 G CA -0.693 44.345 45.100 -0.103 0.000 0.929 102 G HN 0.744 nan 8.290 nan 0.000 0.475 103 E N 1.148 121.165 120.200 -0.305 0.000 2.046 103 E HA 0.340 4.690 4.350 0.000 0.000 0.279 103 E C -0.446 175.978 176.600 -0.293 0.000 0.989 103 E CA -0.333 55.884 56.400 -0.305 0.000 0.798 103 E CB 1.401 30.669 29.700 -0.720 0.000 1.086 103 E HN 0.169 nan 8.360 nan 0.000 0.399 104 V N 3.645 123.462 119.914 -0.161 0.000 2.465 104 V HA 0.097 4.218 4.120 0.000 0.000 0.279 104 V C 1.133 177.117 176.094 -0.183 0.000 1.045 104 V CA 0.089 62.252 62.300 -0.230 0.000 0.938 104 V CB 1.459 33.059 31.823 -0.371 0.000 0.986 104 V HN 0.850 nan 8.190 nan 0.000 0.467 105 T N 0.454 114.904 114.554 -0.173 0.000 3.040 105 T HA 0.380 4.730 4.350 0.000 0.000 0.266 105 T C 0.155 174.626 174.700 -0.382 0.000 1.005 105 T CA -0.210 61.805 62.100 -0.143 0.000 0.906 105 T CB 0.156 69.041 68.868 0.029 0.000 1.082 105 T HN 0.543 nan 8.240 nan 0.000 0.531 106 E N 0.868 120.761 120.200 -0.512 0.000 2.294 106 E HA 0.577 4.927 4.350 0.000 0.000 0.272 106 E C -1.561 174.655 176.600 -0.640 0.000 0.896 106 E CA -0.171 55.740 56.400 -0.815 0.000 0.802 106 E CB 2.258 31.720 29.700 -0.396 0.000 1.267 106 E HN 0.299 nan 8.360 nan 0.000 0.406 107 M N 4.912 124.071 119.600 -0.735 0.000 2.073 107 M HA 0.397 4.877 4.480 0.000 0.000 0.261 107 M C -2.678 173.650 176.300 0.047 0.000 0.928 107 M CA -1.999 53.076 55.300 -0.376 0.000 1.006 107 M CB 1.503 33.891 32.600 -0.352 0.000 1.893 107 M HN 0.129 nan 8.290 nan 0.000 0.440 108 P HA 0.125 nan 4.420 nan 0.000 0.267 108 P C 0.040 177.539 177.300 0.332 0.000 1.205 108 P CA 0.161 63.459 63.100 0.330 0.000 0.765 108 P CB 0.874 32.729 31.700 0.258 0.000 0.828 109 A N 4.075 127.037 122.820 0.238 0.000 1.969 109 A HA -0.070 4.250 4.320 0.000 0.000 0.218 109 A C 1.008 178.639 177.584 0.079 0.000 1.169 109 A CA 1.038 53.173 52.037 0.163 0.000 0.635 109 A CB -0.676 18.384 19.000 0.101 0.000 0.810 109 A HN 0.526 nan 8.150 nan 0.000 0.445 110 L N 0.661 121.914 121.223 0.050 0.000 2.295 110 L HA 0.394 4.735 4.340 0.000 0.000 0.281 110 L C -1.830 174.976 176.870 -0.106 0.000 1.018 110 L CA -1.423 53.387 54.840 -0.050 0.000 0.841 110 L CB 2.240 44.285 42.059 -0.024 0.000 1.218 110 L HN 0.041 nan 8.230 nan 0.000 0.424 111 P HA 0.098 nan 4.420 nan 0.000 0.268 111 P C 1.241 178.314 177.300 -0.379 0.000 1.248 111 P CA 0.251 63.115 63.100 -0.393 0.000 0.851 111 P CB 0.254 31.610 31.700 -0.573 0.000 1.238 112 F N -0.081 119.830 119.950 -0.066 0.000 2.307 112 F HA -0.080 4.447 4.527 0.000 0.000 0.301 112 F C 2.275 178.029 175.800 -0.076 0.000 1.076 112 F CA 1.078 59.002 58.000 -0.126 0.000 1.383 112 F CB -1.055 37.864 39.000 -0.135 0.000 1.055 112 F HN -0.112 nan 8.300 nan 0.000 0.526 113 M N -0.584 119.079 119.600 0.105 0.000 2.632 113 M HA -0.018 4.462 4.480 0.000 0.000 0.256 113 M C 1.109 177.374 176.300 -0.058 0.000 1.080 113 M CA 1.473 56.805 55.300 0.053 0.000 1.084 113 M CB -0.341 32.261 32.600 0.003 0.000 1.439 113 M HN 0.131 nan 8.290 nan 0.000 0.509 114 L N -0.731 120.441 121.223 -0.085 0.000 2.906 114 L HA 0.425 4.765 4.340 0.000 0.000 0.255 114 L C 0.202 176.978 176.870 -0.156 0.000 1.166 114 L CA -0.493 54.277 54.840 -0.117 0.000 0.977 114 L CB -0.174 41.813 42.059 -0.119 0.000 1.313 114 L HN 0.115 nan 8.230 nan 0.000 0.549 115 A N 0.168 122.864 122.820 -0.206 0.000 2.276 115 A HA 0.265 4.586 4.320 0.000 0.000 0.300 115 A C 1.025 178.375 177.584 -0.390 0.000 1.235 115 A CA -0.348 51.443 52.037 -0.409 0.000 0.867 115 A CB 0.453 19.029 19.000 -0.707 0.000 1.137 115 A HN 0.231 nan 8.150 nan 0.000 0.527 116 E N 1.563 121.516 120.200 -0.411 0.000 2.418 116 E HA -0.041 4.309 4.350 0.000 0.000 0.197 116 E C -0.021 176.283 176.600 -0.494 0.000 1.026 116 E CA 0.446 56.556 56.400 -0.484 0.000 0.862 116 E CB -0.124 29.195 29.700 -0.636 0.000 0.799 116 E HN 0.783 nan 8.360 nan 0.000 0.518 117 F N -0.147 119.579 119.950 -0.373 0.000 2.380 117 F HA 0.298 4.825 4.527 0.000 0.000 0.321 117 F C 0.915 176.663 175.800 -0.088 0.000 1.103 117 F CA -1.024 56.753 58.000 -0.373 0.000 1.067 117 F CB 0.626 39.450 39.000 -0.292 0.000 1.265 117 F HN -0.344 nan 8.300 nan 0.000 0.517 118 D N 0.365 120.824 120.400 0.098 0.000 2.197 118 D HA 0.238 4.879 4.640 0.000 0.000 0.212 118 D C 0.936 177.114 176.300 -0.203 0.000 0.963 118 D CA 1.297 55.317 54.000 0.032 0.000 0.864 118 D CB 0.157 41.051 40.800 0.157 0.000 1.009 118 D HN 0.749 nan 8.370 nan 0.000 0.479 119 G N -0.298 108.298 108.800 -0.340 0.000 2.871 119 G HA2 0.486 4.446 3.960 0.000 0.000 0.282 119 G HA3 0.486 4.446 3.960 0.000 0.000 0.282 119 G C -1.698 172.682 174.900 -0.867 0.000 1.212 119 G CA -0.246 44.182 45.100 -1.120 0.000 0.812 119 G HN 0.033 nan 8.290 nan 0.000 0.547 120 V N -0.640 118.579 119.914 -1.159 0.000 2.841 120 V HA 0.641 4.761 4.120 0.000 0.000 0.310 120 V C -0.961 174.815 176.094 -0.531 0.000 1.090 120 V CA -0.615 61.230 62.300 -0.758 0.000 0.930 120 V CB 2.226 33.693 31.823 -0.593 0.000 1.014 120 V HN 0.549 nan 8.190 nan 0.000 0.425 121 V N 4.786 124.433 119.914 -0.445 0.000 2.266 121 V HA 0.508 4.629 4.120 0.000 0.000 0.271 121 V C 0.729 176.739 176.094 -0.140 0.000 1.032 121 V CA -0.263 61.857 62.300 -0.301 0.000 0.806 121 V CB 1.265 32.802 31.823 -0.476 0.000 1.052 121 V HN 0.986 nan 8.190 nan 0.000 0.449 122 G N 5.201 113.972 108.800 -0.049 0.000 2.361 122 G HA2 0.336 4.296 3.960 0.000 0.000 0.260 122 G HA3 0.336 4.296 3.960 0.000 0.000 0.260 122 G C 0.664 175.545 174.900 -0.031 0.000 1.261 122 G CA -0.390 44.706 45.100 -0.007 0.000 0.897 122 G HN 0.563 nan 8.290 nan 0.000 0.499 123 M N 2.911 122.454 119.600 -0.094 0.000 2.431 123 M HA 0.174 4.654 4.480 0.000 0.000 0.237 123 M C 1.371 177.645 176.300 -0.044 0.000 1.130 123 M CA -0.322 54.831 55.300 -0.246 0.000 1.002 123 M CB -0.004 32.181 32.600 -0.691 0.000 1.524 123 M HN 0.503 nan 8.290 nan 0.000 0.482 124 G N 0.646 109.475 108.800 0.048 0.000 2.611 124 G HA2 0.399 4.360 3.960 0.000 0.000 0.273 124 G HA3 0.399 4.360 3.960 0.000 0.000 0.273 124 G C -0.768 174.126 174.900 -0.009 0.000 1.305 124 G CA -0.402 44.735 45.100 0.061 0.000 1.010 124 G HN 0.142 nan 8.290 nan 0.000 0.509 125 F N -1.605 118.331 119.950 -0.023 0.000 2.457 125 F HA 0.381 4.908 4.527 0.000 0.000 0.330 125 F C 1.532 177.329 175.800 -0.004 0.000 1.069 125 F CA -0.715 57.266 58.000 -0.032 0.000 1.009 125 F CB 1.650 40.558 39.000 -0.154 0.000 1.276 125 F HN 0.327 nan 8.300 nan 0.000 0.492 126 I N 0.773 121.484 120.570 0.236 0.000 2.502 126 I HA -0.275 3.895 4.170 0.000 0.000 0.258 126 I C 1.718 177.877 176.117 0.069 0.000 1.172 126 I CA 1.613 62.982 61.300 0.115 0.000 1.430 126 I CB -0.143 37.904 38.000 0.080 0.000 1.086 126 I HN 0.661 nan 8.210 nan 0.000 0.440 127 E N 0.552 120.788 120.200 0.060 0.000 2.077 127 E HA -0.292 4.058 4.350 0.000 0.000 0.193 127 E C 1.816 178.433 176.600 0.029 0.000 0.989 127 E CA 1.701 58.107 56.400 0.010 0.000 0.800 127 E CB -0.225 29.433 29.700 -0.071 0.000 0.746 127 E HN 0.747 nan 8.360 nan 0.000 0.452 128 Q N -0.140 119.701 119.800 0.067 0.000 2.204 128 Q HA 0.355 4.695 4.340 0.000 0.000 0.209 128 Q C -0.478 175.554 176.000 0.053 0.000 0.861 128 Q CA -0.146 55.692 55.803 0.058 0.000 0.971 128 Q CB 0.794 29.577 28.738 0.076 0.000 1.095 128 Q HN 0.069 nan 8.270 nan 0.000 0.486 129 A N 1.782 124.633 122.820 0.051 0.000 2.279 129 A HA 0.375 4.695 4.320 0.000 0.000 0.306 129 A C -0.082 177.512 177.584 0.017 0.000 1.300 129 A CA -0.631 51.432 52.037 0.044 0.000 0.925 129 A CB 0.191 19.221 19.000 0.051 0.000 1.152 129 A HN 0.531 nan 8.150 nan 0.000 0.544 130 I N 2.260 122.831 120.570 0.001 0.000 2.648 130 I HA 0.171 4.341 4.170 0.000 0.000 0.284 130 I C 1.515 177.622 176.117 -0.017 0.000 1.153 130 I CA 1.816 63.103 61.300 -0.021 0.000 1.426 130 I CB 0.818 38.790 38.000 -0.046 0.000 1.381 130 I HN 1.046 nan 8.210 nan 0.000 0.571 131 G N 5.838 114.626 108.800 -0.021 0.000 2.184 131 G HA2 -0.361 3.600 3.960 0.000 0.000 0.264 131 G HA3 -0.361 3.600 3.960 0.000 0.000 0.264 131 G C 0.814 175.706 174.900 -0.013 0.000 0.975 131 G CA 0.567 45.655 45.100 -0.020 0.000 0.642 131 G HN 0.823 nan 8.290 nan 0.000 0.536 132 R N -1.756 118.741 120.500 -0.004 0.000 3.422 132 R HA -0.161 4.179 4.340 0.000 0.000 0.267 132 R C 0.118 176.421 176.300 0.005 0.000 1.074 132 R CA 1.083 57.184 56.100 0.002 0.000 0.718 132 R CB -2.341 27.955 30.300 -0.007 0.000 1.157 132 R HN 1.122 nan 8.270 nan 0.000 0.440 133 V N 1.995 121.913 119.914 0.007 0.000 2.455 133 V HA 0.228 4.348 4.120 0.000 0.000 0.273 133 V C 0.970 177.080 176.094 0.027 0.000 1.045 133 V CA 0.234 62.539 62.300 0.008 0.000 0.976 133 V CB 1.340 33.167 31.823 0.007 0.000 0.993 133 V HN 0.443 nan 8.190 nan 0.000 0.475 134 T N 8.633 123.204 114.554 0.027 0.000 2.946 134 T HA 0.154 4.504 4.350 0.000 0.000 0.311 134 T C -2.161 172.577 174.700 0.062 0.000 1.063 134 T CA -0.304 61.825 62.100 0.048 0.000 1.139 134 T CB 0.402 69.294 68.868 0.040 0.000 0.994 134 T HN 0.551 nan 8.240 nan 0.000 0.547 135 P HA 0.401 nan 4.420 nan 0.000 0.287 135 P C 1.115 178.477 177.300 0.104 0.000 1.270 135 P CA -0.873 62.285 63.100 0.096 0.000 0.844 135 P CB 0.993 32.762 31.700 0.115 0.000 1.068 136 I N 0.837 121.467 120.570 0.099 0.000 2.229 136 I HA -0.318 3.852 4.170 0.000 0.000 0.250 136 I C 1.915 178.118 176.117 0.143 0.000 1.096 136 I CA 1.796 63.156 61.300 0.101 0.000 1.358 136 I CB -0.222 37.836 38.000 0.097 0.000 1.047 136 I HN 0.259 nan 8.210 nan 0.000 0.422 137 F N 1.070 121.026 119.950 0.010 0.000 2.206 137 F HA -0.207 4.320 4.527 0.000 0.000 0.298 137 F C 1.944 177.786 175.800 0.070 0.000 1.090 137 F CA 1.753 59.772 58.000 0.033 0.000 1.323 137 F CB -0.131 38.886 39.000 0.029 0.000 1.028 137 F HN 0.090 nan 8.300 nan 0.000 0.492 138 D N -0.347 120.152 120.400 0.164 0.000 2.219 138 D HA -0.154 4.486 4.640 0.000 0.000 0.205 138 D C 1.895 178.187 176.300 -0.014 0.000 0.970 138 D CA 0.838 54.886 54.000 0.080 0.000 0.851 138 D CB -0.193 40.674 40.800 0.112 0.000 0.943 138 D HN 0.189 nan 8.370 nan 0.000 0.488 139 N N 0.166 118.861 118.700 -0.009 0.000 2.135 139 N HA -0.043 4.698 4.740 0.000 0.000 0.186 139 N C 1.921 177.381 175.510 -0.082 0.000 1.027 139 N CA 0.522 53.556 53.050 -0.026 0.000 0.849 139 N CB -0.163 38.328 38.487 0.007 0.000 1.002 139 N HN 0.234 nan 8.380 nan 0.000 0.425 140 I N 1.164 121.648 120.570 -0.143 0.000 2.264 140 I HA -0.212 3.959 4.170 0.000 0.000 0.248 140 I C 1.864 177.824 176.117 -0.262 0.000 1.111 140 I CA 0.946 62.126 61.300 -0.201 0.000 1.382 140 I CB -0.107 37.728 38.000 -0.274 0.000 1.060 140 I HN 0.062 nan 8.210 nan 0.000 0.418 141 I N -0.141 120.206 120.570 -0.371 0.000 3.176 141 I HA -0.174 3.996 4.170 0.000 0.000 0.275 141 I C 2.160 178.204 176.117 -0.122 0.000 1.298 141 I CA 0.583 61.720 61.300 -0.271 0.000 1.445 141 I CB -0.077 37.746 38.000 -0.295 0.000 1.075 141 I HN 0.128 nan 8.210 nan 0.000 0.482 142 S N 0.136 115.781 115.700 -0.092 0.000 2.436 142 S HA -0.104 4.366 4.470 0.000 0.000 0.228 142 S C 1.797 176.371 174.600 -0.043 0.000 1.014 142 S CA 0.720 58.891 58.200 -0.048 0.000 0.950 142 S CB -0.043 63.140 63.200 -0.028 0.000 0.784 142 S HN 0.479 nan 8.310 nan 0.000 0.504 143 Q N 0.678 120.444 119.800 -0.056 0.000 2.439 143 Q HA 0.040 4.380 4.340 0.000 0.000 0.211 143 Q C 0.874 176.855 176.000 -0.030 0.000 0.978 143 Q CA 0.508 56.288 55.803 -0.038 0.000 0.897 143 Q CB -0.425 28.288 28.738 -0.041 0.000 0.956 143 Q HN 0.569 nan 8.270 nan 0.000 0.483 144 G N 1.156 109.934 108.800 -0.037 0.000 2.547 144 G HA2 -0.177 3.783 3.960 0.000 0.000 0.226 144 G HA3 -0.177 3.783 3.960 0.000 0.000 0.226 144 G C 0.135 175.022 174.900 -0.021 0.000 0.871 144 G CA 0.412 45.498 45.100 -0.024 0.000 1.142 144 G HN 0.498 nan 8.290 nan 0.000 0.362 145 V N 2.345 122.244 119.914 -0.024 0.000 3.142 145 V HA 0.322 4.442 4.120 0.000 0.000 0.250 145 V C 0.691 176.782 176.094 -0.005 0.000 1.774 145 V CA 0.781 63.072 62.300 -0.014 0.000 1.003 145 V CB -0.619 31.191 31.823 -0.023 0.000 0.935 145 V HN 0.698 nan 8.190 nan 0.000 0.371 146 L N 2.661 123.878 121.223 -0.010 0.000 2.350 146 L HA 0.450 4.790 4.340 0.000 0.000 0.275 146 L C 1.586 178.474 176.870 0.029 0.000 1.099 146 L CA 0.307 55.156 54.840 0.016 0.000 0.808 146 L CB 1.599 43.668 42.059 0.016 0.000 1.149 146 L HN 0.432 nan 8.230 nan 0.000 0.442 147 K N 1.288 121.714 120.400 0.043 0.000 2.432 147 K HA 0.094 4.414 4.320 0.000 0.000 0.196 147 K C 0.162 176.792 176.600 0.050 0.000 1.038 147 K CA 0.741 57.052 56.287 0.040 0.000 0.986 147 K CB 0.525 33.050 32.500 0.041 0.000 0.782 147 K HN 0.606 nan 8.250 nan 0.000 0.485 148 E N 0.420 120.665 120.200 0.075 0.000 2.372 148 E HA 0.130 4.480 4.350 0.000 0.000 0.279 148 E C -1.677 175.011 176.600 0.147 0.000 0.946 148 E CA -0.751 55.700 56.400 0.085 0.000 0.769 148 E CB 1.759 31.504 29.700 0.075 0.000 1.230 148 E HN 0.054 nan 8.360 nan 0.000 0.442 149 D N 2.377 122.872 120.400 0.158 0.000 2.619 149 D HA 0.178 4.818 4.640 0.000 0.000 0.224 149 D C -0.854 175.616 176.300 0.283 0.000 1.133 149 D CA 0.305 54.479 54.000 0.289 0.000 1.017 149 D CB 0.149 41.108 40.800 0.265 0.000 1.077 149 D HN 0.104 nan 8.370 nan 0.000 0.503 150 V N -0.065 120.005 119.914 0.261 0.000 2.686 150 V HA 0.637 4.757 4.120 0.000 0.000 0.306 150 V C -0.361 175.792 176.094 0.098 0.000 1.065 150 V CA -1.340 60.995 62.300 0.058 0.000 0.894 150 V CB 1.176 32.968 31.823 -0.053 0.000 1.004 150 V HN 0.091 nan 8.190 nan 0.000 0.424 151 F N 0.898 120.769 119.950 -0.133 0.000 2.492 151 F HA 0.969 5.496 4.527 0.000 0.000 0.327 151 F C 0.117 175.891 175.800 -0.043 0.000 1.079 151 F CA -0.787 57.133 58.000 -0.133 0.000 0.967 151 F CB 1.802 40.603 39.000 -0.331 0.000 1.169 151 F HN 0.433 nan 8.300 nan 0.000 0.472 152 S N 1.272 117.037 115.700 0.108 0.000 2.599 152 S HA 0.690 5.160 4.470 0.000 0.000 0.287 152 S C -1.560 172.993 174.600 -0.080 0.000 1.105 152 S CA -0.641 57.546 58.200 -0.022 0.000 0.899 152 S CB 1.618 64.749 63.200 -0.115 0.000 1.100 152 S HN 0.538 nan 8.310 nan 0.000 0.482 153 F N 1.728 121.497 119.950 -0.302 0.000 2.495 153 F HA 0.526 5.053 4.527 0.000 0.000 0.327 153 F C -0.780 174.765 175.800 -0.424 0.000 1.103 153 F CA -0.627 57.198 58.000 -0.291 0.000 0.949 153 F CB 1.402 40.187 39.000 -0.359 0.000 1.142 153 F HN 0.591 nan 8.300 nan 0.000 0.457 154 Y N 4.406 124.630 120.300 -0.128 0.000 2.326 154 Y HA 0.485 5.035 4.550 0.000 0.000 0.331 154 Y C -1.928 174.066 175.900 0.157 0.000 0.962 154 Y CA -1.460 56.681 58.100 0.068 0.000 1.167 154 Y CB 0.450 39.008 38.460 0.164 0.000 1.148 154 Y HN 0.387 nan 8.280 nan 0.000 0.463 155 Y N 4.721 124.699 120.300 -0.536 0.000 2.341 155 Y HA 0.347 4.897 4.550 0.000 0.000 0.337 155 Y C 0.160 175.648 175.900 -0.687 0.000 1.014 155 Y CA -1.396 56.339 58.100 -0.609 0.000 1.111 155 Y CB 1.437 39.391 38.460 -0.843 0.000 1.194 155 Y HN 0.694 nan 8.280 nan 0.000 0.462 156 N N 1.302 119.874 118.700 -0.212 0.000 2.485 156 N HA 0.472 5.212 4.740 0.000 0.000 0.280 156 N C -0.035 175.504 175.510 0.049 0.000 1.205 156 N CA -0.533 52.392 53.050 -0.208 0.000 0.959 156 N CB 0.999 39.444 38.487 -0.069 0.000 1.206 156 N HN 0.462 nan 8.380 nan 0.000 0.545 157 R N -0.164 120.355 120.500 0.031 0.000 2.811 157 R HA 0.366 4.706 4.340 0.000 0.000 0.237 157 R C -0.573 175.752 176.300 0.042 0.000 1.231 157 R CA -0.192 55.945 56.100 0.062 0.000 1.070 157 R CB -0.058 30.271 30.300 0.047 0.000 1.126 157 R HN 0.693 nan 8.270 nan 0.000 0.540 158 D N -1.915 118.504 120.400 0.031 0.000 2.490 158 D HA 0.412 5.053 4.640 0.000 0.000 0.232 158 D C -1.405 174.892 176.300 -0.004 0.000 1.053 158 D CA -0.374 53.621 54.000 -0.008 0.000 0.914 158 D CB 1.200 41.974 40.800 -0.044 0.000 1.431 158 D HN 0.383 nan 8.370 nan 0.000 0.483 159 S N 0.783 116.473 115.700 -0.016 0.000 3.667 159 S HA -0.141 4.329 4.470 0.000 0.000 0.640 159 S C 0.503 175.111 174.600 0.014 0.000 0.574 159 S CA 0.528 58.724 58.200 -0.006 0.000 1.432 159 S CB -1.636 61.561 63.200 -0.005 0.000 0.904 159 S HN 0.709 nan 8.310 nan 0.000 0.972 160 S N 1.753 117.484 115.700 0.051 0.000 4.073 160 S HA -0.180 4.290 4.470 0.000 0.000 0.520 160 S C 0.934 175.577 174.600 0.073 0.000 1.032 160 S CA 1.333 59.569 58.200 0.061 0.000 3.251 160 S CB -0.242 63.002 63.200 0.074 0.000 2.230 160 S HN 1.238 nan 8.310 nan 0.000 0.258 161 L N 1.576 122.865 121.223 0.110 0.000 2.720 161 L HA 0.140 4.481 4.340 0.000 0.000 0.289 161 L C 1.413 178.359 176.870 0.125 0.000 1.232 161 L CA 1.322 56.246 54.840 0.140 0.000 0.915 161 L CB -0.065 42.128 42.059 0.223 0.000 1.184 161 L HN 0.617 nan 8.230 nan 0.000 0.491 162 G N 2.567 111.413 108.800 0.076 0.000 2.662 162 G HA2 0.504 4.464 3.960 0.000 0.000 0.212 162 G HA3 0.504 4.464 3.960 0.000 0.000 0.212 162 G C 0.501 175.472 174.900 0.118 0.000 1.141 162 G CA 0.582 45.696 45.100 0.023 0.000 0.797 162 G HN 1.100 nan 8.290 nan 0.000 0.531 163 G N -1.604 107.298 108.800 0.171 0.000 2.321 163 G HA2 0.496 4.456 3.960 0.000 0.000 0.296 163 G HA3 0.496 4.456 3.960 0.000 0.000 0.296 163 G C -2.103 172.952 174.900 0.258 0.000 1.287 163 G CA -0.375 44.867 45.100 0.237 0.000 0.846 163 G HN 0.352 nan 8.290 nan 0.000 0.508 164 Q N -0.527 119.412 119.800 0.231 0.000 2.599 164 Q HA 0.371 4.712 4.340 0.000 0.000 0.248 164 Q C -1.799 174.166 176.000 -0.059 0.000 0.964 164 Q CA -0.526 55.348 55.803 0.118 0.000 1.011 164 Q CB 1.880 30.775 28.738 0.262 0.000 1.592 164 Q HN 0.637 nan 8.270 nan 0.000 0.443 165 I N 2.271 122.685 120.570 -0.260 0.000 2.648 165 I HA 0.664 4.835 4.170 0.000 0.000 0.304 165 I C -0.411 175.595 176.117 -0.185 0.000 1.009 165 I CA -1.117 59.915 61.300 -0.446 0.000 1.114 165 I CB 2.115 39.679 38.000 -0.726 0.000 1.293 165 I HN 0.276 nan 8.210 nan 0.000 0.449 166 V N 5.805 125.663 119.914 -0.092 0.000 2.686 166 V HA 0.424 4.544 4.120 0.000 0.000 0.306 166 V C -0.354 175.783 176.094 0.071 0.000 1.065 166 V CA -0.572 61.739 62.300 0.018 0.000 0.894 166 V CB 2.207 34.095 31.823 0.109 0.000 1.004 166 V HN 0.445 nan 8.190 nan 0.000 0.424 167 L N 3.681 124.965 121.223 0.101 0.000 2.295 167 L HA 0.700 5.041 4.340 0.000 0.000 0.285 167 L C 1.192 178.176 176.870 0.189 0.000 1.035 167 L CA -0.082 54.888 54.840 0.216 0.000 0.806 167 L CB 1.421 43.601 42.059 0.201 0.000 1.214 167 L HN 0.958 nan 8.230 nan 0.000 0.426 168 G N 1.951 110.900 108.800 0.248 0.000 2.160 168 G HA2 -0.003 3.957 3.960 0.000 0.000 0.244 168 G HA3 -0.003 3.957 3.960 0.000 0.000 0.244 168 G C 0.273 175.251 174.900 0.130 0.000 1.022 168 G CA 0.196 45.403 45.100 0.178 0.000 0.741 168 G HN 1.282 nan 8.290 nan 0.000 0.508 169 G N -1.841 107.035 108.800 0.127 0.000 2.452 169 G HA2 0.819 4.779 3.960 0.000 0.000 0.224 169 G HA3 0.819 4.779 3.960 0.000 0.000 0.224 169 G C -0.459 174.525 174.900 0.139 0.000 1.208 169 G CA 0.895 46.062 45.100 0.113 0.000 0.946 169 G HN 2.266 nan 8.290 nan 0.000 0.481 170 S N -0.173 115.656 115.700 0.215 0.000 2.584 170 S HA 0.472 4.942 4.470 0.000 0.000 0.282 170 S C -2.065 172.782 174.600 0.411 0.000 1.138 170 S CA -0.416 58.010 58.200 0.377 0.000 0.987 170 S CB 1.962 65.419 63.200 0.427 0.000 1.137 170 S HN 0.856 nan 8.310 nan 0.000 0.457 171 D N 4.678 125.310 120.400 0.387 0.000 2.339 171 D HA 0.288 4.928 4.640 0.000 0.000 0.256 171 D C -1.353 175.023 176.300 0.126 0.000 1.214 171 D CA -1.895 52.214 54.000 0.182 0.000 0.877 171 D CB 1.452 42.320 40.800 0.114 0.000 1.111 171 D HN 0.351 nan 8.370 nan 0.000 0.478 172 P HA -0.024 nan 4.420 nan 0.000 0.258 172 P C 0.321 177.217 177.300 -0.673 0.000 1.319 172 P CA 0.442 63.078 63.100 -0.773 0.000 0.785 172 P CB 0.211 31.657 31.700 -0.424 0.000 1.252 173 Q N -1.226 118.275 119.800 -0.499 0.000 2.188 173 Q HA 0.121 4.461 4.340 0.000 0.000 0.212 173 Q C 0.170 175.782 176.000 -0.647 0.000 0.846 173 Q CA 0.092 55.581 55.803 -0.523 0.000 0.989 173 Q CB 0.109 28.561 28.738 -0.477 0.000 1.114 173 Q HN 0.531 nan 8.270 nan 0.000 0.488 174 H N -1.407 117.416 119.070 -0.412 0.000 3.334 174 H HA 0.101 4.658 4.556 0.000 0.000 0.256 174 H C -1.294 173.883 175.328 -0.251 0.000 1.162 174 H CA -0.460 55.344 56.048 -0.408 0.000 1.030 174 H CB 0.795 30.207 29.762 -0.582 0.000 2.151 174 H HN 0.153 nan 8.280 nan 0.000 0.742 175 Y N -0.455 119.633 120.300 -0.354 0.000 2.655 175 Y HA 0.619 5.169 4.550 0.000 0.000 0.336 175 Y C -1.405 174.354 175.900 -0.236 0.000 1.154 175 Y CA -1.509 56.404 58.100 -0.312 0.000 1.055 175 Y CB 1.321 39.460 38.460 -0.535 0.000 1.295 175 Y HN 0.095 nan 8.280 nan 0.000 0.465 176 E N 0.558 120.727 120.200 -0.050 0.000 2.388 176 E HA 0.558 4.908 4.350 0.000 0.000 0.280 176 E C -0.215 176.375 176.600 -0.016 0.000 1.019 176 E CA -0.757 55.582 56.400 -0.102 0.000 0.806 176 E CB 1.678 31.322 29.700 -0.094 0.000 1.246 176 E HN 1.774 nan 8.360 nan 0.000 0.443 177 G N 1.882 110.668 108.800 -0.024 0.000 2.584 177 G HA2 -0.251 3.709 3.960 0.000 0.000 0.229 177 G HA3 -0.251 3.709 3.960 0.000 0.000 0.229 177 G C -0.772 174.176 174.900 0.081 0.000 1.320 177 G CA -0.006 45.116 45.100 0.036 0.000 0.891 177 G HN 0.782 nan 8.290 nan 0.000 0.573 178 N N -1.681 117.142 118.700 0.205 0.000 2.643 178 N HA 0.726 5.466 4.740 0.000 0.000 0.305 178 N C -0.287 175.329 175.510 0.178 0.000 1.283 178 N CA -0.703 52.442 53.050 0.159 0.000 0.946 178 N CB 0.760 39.330 38.487 0.138 0.000 1.149 178 N HN 0.371 nan 8.380 nan 0.000 0.600 179 F N -0.191 119.792 119.950 0.054 0.000 2.380 179 F HA 0.342 4.869 4.527 0.000 0.000 0.321 179 F C -0.226 175.353 175.800 -0.369 0.000 1.103 179 F CA -0.053 57.879 58.000 -0.113 0.000 1.067 179 F CB 1.038 39.770 39.000 -0.446 0.000 1.265 179 F HN 0.366 nan 8.300 nan 0.000 0.517 180 H N 0.539 119.494 119.070 -0.193 0.000 3.108 180 H HA 0.293 4.849 4.556 0.000 0.000 0.329 180 H C -1.528 173.630 175.328 -0.283 0.000 0.978 180 H CA -0.748 55.222 56.048 -0.130 0.000 1.413 180 H CB 0.756 30.579 29.762 0.103 0.000 1.670 180 H HN 0.387 nan 8.280 nan 0.000 0.512 181 Y N 3.200 123.568 120.300 0.114 0.000 2.334 181 Y HA 0.388 4.938 4.550 0.000 0.000 0.328 181 Y C 0.305 176.228 175.900 0.038 0.000 1.130 181 Y CA -0.908 57.200 58.100 0.013 0.000 1.163 181 Y CB 1.251 39.691 38.460 -0.033 0.000 1.207 181 Y HN 0.420 nan 8.280 nan 0.000 0.471 182 I N 2.338 123.024 120.570 0.193 0.000 2.389 182 I HA 0.304 4.475 4.170 0.000 0.000 0.288 182 I C -0.609 175.570 176.117 0.104 0.000 0.999 182 I CA -1.130 60.249 61.300 0.132 0.000 1.129 182 I CB 0.970 39.033 38.000 0.105 0.000 1.288 182 I HN 0.585 nan 8.210 nan 0.000 0.444 183 N N 3.696 122.447 118.700 0.084 0.000 2.441 183 N HA 0.181 4.921 4.740 0.000 0.000 0.251 183 N C -0.377 175.171 175.510 0.063 0.000 1.242 183 N CA -0.246 52.838 53.050 0.057 0.000 0.898 183 N CB 0.683 39.194 38.487 0.040 0.000 1.100 183 N HN 0.443 nan 8.380 nan 0.000 0.443 184 L N 2.920 124.182 121.223 0.066 0.000 2.367 184 L HA 0.122 4.462 4.340 0.000 0.000 0.275 184 L C 1.432 178.316 176.870 0.024 0.000 1.129 184 L CA 0.139 55.019 54.840 0.067 0.000 0.839 184 L CB 0.333 42.434 42.059 0.070 0.000 1.133 184 L HN 0.541 nan 8.230 nan 0.000 0.453 185 I N 4.147 124.733 120.570 0.027 0.000 2.373 185 I HA -0.203 3.967 4.170 0.000 0.000 0.150 185 I C 1.427 177.534 176.117 -0.016 0.000 0.990 185 I CA 1.269 62.578 61.300 0.015 0.000 1.320 185 I CB -0.086 37.934 38.000 0.033 0.000 1.102 185 I HN 0.619 nan 8.210 nan 0.000 0.423 186 K N -0.446 119.935 120.400 -0.032 0.000 2.774 186 K HA 0.202 4.523 4.320 0.000 0.000 0.297 186 K C 0.035 176.552 176.600 -0.138 0.000 1.044 186 K CA 0.494 56.737 56.287 -0.074 0.000 1.011 186 K CB -0.034 32.423 32.500 -0.070 0.000 1.214 186 K HN 0.628 nan 8.250 nan 0.000 0.477 187 T N -3.183 111.242 114.554 -0.215 0.000 2.865 187 T HA 0.471 4.821 4.350 0.000 0.000 0.294 187 T C 0.221 174.564 174.700 -0.595 0.000 1.119 187 T CA 0.227 62.070 62.100 -0.428 0.000 1.007 187 T CB 1.536 70.155 68.868 -0.415 0.000 1.225 187 T HN 0.744 nan 8.240 nan 0.000 0.515 188 G N -0.242 107.823 108.800 -1.224 0.000 2.132 188 G HA2 -0.047 3.913 3.960 0.000 0.000 0.234 188 G HA3 -0.047 3.913 3.960 0.000 0.000 0.234 188 G C -0.126 174.436 174.900 -0.564 0.000 0.989 188 G CA 0.104 44.575 45.100 -1.049 0.000 0.676 188 G HN 1.400 nan 8.290 nan 0.000 0.522 189 V N -0.897 118.786 119.914 -0.385 0.000 2.775 189 V HA 0.393 4.513 4.120 0.000 0.000 0.295 189 V C -0.223 175.941 176.094 0.116 0.000 1.226 189 V CA -0.988 61.344 62.300 0.053 0.000 0.934 189 V CB 1.168 33.003 31.823 0.019 0.000 1.056 189 V HN 0.385 nan 8.190 nan 0.000 0.436 190 W N 3.524 125.014 121.300 0.317 0.000 2.109 190 W HA 0.284 4.944 4.660 0.000 0.000 0.440 190 W C 0.865 177.470 176.519 0.143 0.000 0.728 190 W CA -0.059 57.424 57.345 0.231 0.000 2.416 190 W CB 0.088 29.653 29.460 0.176 0.000 0.796 190 W HN 0.552 nan 8.180 nan 0.000 0.528 191 Q N 2.606 122.556 119.800 0.251 0.000 2.274 191 Q HA 0.384 4.724 4.340 0.000 0.000 0.256 191 Q C -0.139 175.933 176.000 0.120 0.000 0.927 191 Q CA -0.360 55.537 55.803 0.157 0.000 0.939 191 Q CB 0.719 29.525 28.738 0.113 0.000 1.201 191 Q HN 0.370 nan 8.270 nan 0.000 0.426 192 I N -0.134 120.487 120.570 0.085 0.000 3.002 192 I HA 0.508 4.678 4.170 0.000 0.000 0.310 192 I C -0.715 175.425 176.117 0.038 0.000 1.087 192 I CA -1.157 60.181 61.300 0.063 0.000 1.017 192 I CB 2.098 40.135 38.000 0.062 0.000 1.226 192 I HN 0.504 nan 8.210 nan 0.000 0.443 193 Q N 3.543 123.362 119.800 0.031 0.000 2.297 193 Q HA 0.260 4.601 4.340 0.000 0.000 0.267 193 Q C -0.914 175.082 176.000 -0.006 0.000 1.006 193 Q CA 0.100 55.917 55.803 0.024 0.000 0.896 193 Q CB 1.284 30.038 28.738 0.027 0.000 1.186 193 Q HN 0.675 nan 8.270 nan 0.000 0.392 194 M N 4.532 124.132 119.600 -0.001 0.000 2.072 194 M HA 0.186 4.666 4.480 0.000 0.000 0.331 194 M C 0.454 176.756 176.300 0.003 0.000 1.004 194 M CA -0.314 54.960 55.300 -0.044 0.000 0.952 194 M CB 0.626 33.163 32.600 -0.105 0.000 1.511 194 M HN 0.390 nan 8.290 nan 0.000 0.422 195 K N 2.842 123.254 120.400 0.021 0.000 2.555 195 K HA 0.365 4.685 4.320 0.000 0.000 0.193 195 K C 0.395 177.101 176.600 0.177 0.000 1.032 195 K CA 0.297 56.687 56.287 0.171 0.000 1.004 195 K CB -0.045 32.622 32.500 0.279 0.000 0.804 195 K HN 0.766 nan 8.250 nan 0.000 0.496 196 G N 0.061 108.924 108.800 0.105 0.000 2.376 196 G HA2 0.281 4.241 3.960 0.000 0.000 0.302 196 G HA3 0.281 4.241 3.960 0.000 0.000 0.302 196 G C -1.824 173.045 174.900 -0.052 0.000 1.586 196 G CA -0.935 44.192 45.100 0.046 0.000 0.907 196 G HN -0.072 nan 8.290 nan 0.000 0.655 197 V N 0.674 120.516 119.914 -0.119 0.000 2.555 197 V HA 0.758 4.878 4.120 0.000 0.000 0.302 197 V C 0.144 176.135 176.094 -0.171 0.000 1.038 197 V CA -0.702 61.438 62.300 -0.266 0.000 0.887 197 V CB 1.958 33.556 31.823 -0.374 0.000 0.991 197 V HN 0.838 nan 8.190 nan 0.000 0.434 198 S N 3.163 118.737 115.700 -0.211 0.000 2.449 198 S HA 0.634 5.105 4.470 0.000 0.000 0.310 198 S C -0.514 173.993 174.600 -0.155 0.000 1.096 198 S CA -0.502 57.614 58.200 -0.139 0.000 1.095 198 S CB 1.741 64.872 63.200 -0.115 0.000 1.007 198 S HN 0.445 nan 8.310 nan 0.000 0.474 199 V N 3.687 123.539 119.914 -0.105 0.000 2.384 199 V HA 0.726 4.846 4.120 0.000 0.000 0.287 199 V C 0.911 176.975 176.094 -0.049 0.000 1.020 199 V CA 0.843 63.089 62.300 -0.090 0.000 0.850 199 V CB 0.505 32.279 31.823 -0.082 0.000 0.987 199 V HN 1.226 nan 8.190 nan 0.000 0.436 200 G N 5.340 114.124 108.800 -0.027 0.000 2.552 200 G HA2 -0.283 3.678 3.960 0.000 0.000 0.267 200 G HA3 -0.283 3.678 3.960 0.000 0.000 0.267 200 G C 0.878 175.763 174.900 -0.025 0.000 1.174 200 G CA 0.841 45.933 45.100 -0.013 0.000 0.955 200 G HN 1.604 nan 8.290 nan 0.000 0.546 201 S N -0.582 115.103 115.700 -0.025 0.000 2.603 201 S HA 0.648 5.119 4.470 0.000 0.000 0.232 201 S C 0.528 175.106 174.600 -0.036 0.000 1.016 201 S CA 1.136 59.318 58.200 -0.030 0.000 0.976 201 S CB 0.388 63.575 63.200 -0.022 0.000 0.921 201 S HN 1.614 nan 8.310 nan 0.000 0.516 202 S N 0.743 116.421 115.700 -0.037 0.000 2.595 202 S HA 0.454 4.925 4.470 0.000 0.000 0.281 202 S C -0.537 174.037 174.600 -0.042 0.000 1.117 202 S CA -0.712 57.465 58.200 -0.037 0.000 0.873 202 S CB 1.373 64.558 63.200 -0.026 0.000 1.108 202 S HN 0.169 nan 8.310 nan 0.000 0.477 203 T N 2.971 117.502 114.554 -0.039 0.000 3.586 203 T HA 0.024 4.374 4.350 0.000 0.000 0.225 203 T C 1.209 175.899 174.700 -0.015 0.000 0.965 203 T CA 0.176 62.257 62.100 -0.032 0.000 1.382 203 T CB -1.020 67.833 68.868 -0.025 0.000 1.123 203 T HN 0.323 nan 8.240 nan 0.000 0.743 204 L N 2.334 123.546 121.223 -0.019 0.000 2.131 204 L HA 0.120 4.460 4.340 0.000 0.000 0.210 204 L C 0.992 177.877 176.870 0.026 0.000 1.092 204 L CA 1.449 56.289 54.840 -0.001 0.000 0.759 204 L CB -0.395 41.660 42.059 -0.008 0.000 0.903 204 L HN 0.585 nan 8.230 nan 0.000 0.435 205 L N -7.411 113.836 121.223 0.040 0.000 2.630 205 L HA 0.361 4.702 4.340 0.000 0.000 0.258 205 L C 0.779 177.717 176.870 0.113 0.000 1.072 205 L CA -0.796 54.105 54.840 0.101 0.000 0.885 205 L CB 1.371 43.535 42.059 0.175 0.000 1.502 205 L HN -0.142 nan 8.230 nan 0.000 0.406 206 c N -0.216 118.493 118.600 0.182 0.000 5.678 206 c HA -0.269 4.301 4.570 0.000 0.000 0.302 206 c C 2.404 176.562 174.090 0.114 0.000 2.210 206 c CA 2.030 58.472 56.329 0.188 0.000 1.973 206 c CB -1.907 40.718 42.510 0.192 0.000 2.925 206 c HN 1.284 nan 8.230 nan 0.000 0.410 207 E N 0.242 120.490 120.200 0.079 0.000 2.540 207 E HA -0.384 3.967 4.350 0.000 0.000 0.250 207 E C 0.591 177.224 176.600 0.056 0.000 1.152 207 E CA 2.762 59.195 56.400 0.055 0.000 1.129 207 E CB -1.147 28.575 29.700 0.037 0.000 0.955 207 E HN 0.873 nan 8.360 nan 0.000 0.451 208 D N 0.836 121.275 120.400 0.065 0.000 2.491 208 D HA 0.408 5.048 4.640 0.000 0.000 0.228 208 D C -0.064 176.276 176.300 0.065 0.000 1.183 208 D CA 0.967 55.001 54.000 0.056 0.000 0.827 208 D CB 0.676 41.507 40.800 0.052 0.000 0.989 208 D HN 0.565 nan 8.370 nan 0.000 0.494 209 G N 0.292 109.140 108.800 0.079 0.000 2.879 209 G HA2 -0.071 3.889 3.960 0.000 0.000 0.686 209 G HA3 -0.071 3.889 3.960 0.000 0.000 0.686 209 G C 0.124 175.084 174.900 0.101 0.000 1.115 209 G CA -0.725 44.425 45.100 0.084 0.000 0.770 209 G HN 0.584 nan 8.290 nan 0.000 0.601 210 c N 1.259 119.927 118.600 0.112 0.000 3.307 210 c HA 0.940 5.510 4.570 0.000 0.000 0.350 210 c C 0.142 174.314 174.090 0.137 0.000 1.549 210 c CA -1.455 54.969 56.329 0.158 0.000 1.396 210 c CB 0.979 43.648 42.510 0.265 0.000 1.970 210 c HN 1.079 nan 8.230 nan 0.000 0.441 211 L N 1.586 122.927 121.223 0.195 0.000 2.325 211 L HA 0.723 5.063 4.340 0.000 0.000 0.278 211 L C 0.213 177.207 176.870 0.205 0.000 1.023 211 L CA -0.460 54.473 54.840 0.155 0.000 0.811 211 L CB 1.598 43.734 42.059 0.129 0.000 1.249 211 L HN 1.015 nan 8.230 nan 0.000 0.431 212 A N 3.654 126.536 122.820 0.105 0.000 2.410 212 A HA 0.603 4.923 4.320 0.000 0.000 0.289 212 A C -0.986 176.628 177.584 0.050 0.000 1.200 212 A CA -0.419 51.643 52.037 0.041 0.000 0.751 212 A CB 1.055 19.990 19.000 -0.108 0.000 1.161 212 A HN 0.648 nan 8.150 nan 0.000 0.459 213 L N 3.424 124.700 121.223 0.090 0.000 2.312 213 L HA 0.714 5.054 4.340 0.000 0.000 0.281 213 L C -0.773 176.134 176.870 0.062 0.000 1.070 213 L CA -0.210 54.696 54.840 0.110 0.000 0.805 213 L CB 1.477 43.613 42.059 0.128 0.000 1.174 213 L HN 0.343 nan 8.230 nan 0.000 0.434 214 V N 4.281 124.248 119.914 0.088 0.000 2.348 214 V HA 0.341 4.462 4.120 0.000 0.000 0.270 214 V C -0.655 175.484 176.094 0.074 0.000 1.037 214 V CA -0.263 62.060 62.300 0.038 0.000 0.872 214 V CB 0.775 32.630 31.823 0.054 0.000 1.002 214 V HN 0.815 nan 8.190 nan 0.000 0.464 215 D N 3.159 123.563 120.400 0.007 0.000 2.542 215 D HA 0.236 4.876 4.640 0.000 0.000 0.252 215 D C 1.166 177.407 176.300 -0.099 0.000 1.222 215 D CA -0.006 53.974 54.000 -0.033 0.000 0.895 215 D CB 2.172 42.990 40.800 0.030 0.000 1.207 215 D HN 0.544 nan 8.370 nan 0.000 0.558 216 T N 0.219 114.618 114.554 -0.258 0.000 2.962 216 T HA 0.028 4.378 4.350 0.000 0.000 0.270 216 T C 1.575 176.252 174.700 -0.039 0.000 1.088 216 T CA 0.909 62.805 62.100 -0.340 0.000 1.127 216 T CB -0.051 68.205 68.868 -1.019 0.000 0.883 216 T HN 0.333 nan 8.240 nan 0.000 0.493 217 G N 0.353 109.118 108.800 -0.058 0.000 3.189 217 G HA2 0.570 4.531 3.960 0.000 0.000 0.225 217 G HA3 0.570 4.531 3.960 0.000 0.000 0.225 217 G C 0.305 175.191 174.900 -0.023 0.000 1.159 217 G CA 0.029 45.103 45.100 -0.044 0.000 0.763 217 G HN 0.821 nan 8.290 nan 0.000 0.549 218 A N 0.236 123.069 122.820 0.023 0.000 2.330 218 A HA 0.630 4.950 4.320 0.000 0.000 0.327 218 A C 1.159 178.785 177.584 0.071 0.000 1.155 218 A CA 0.120 52.188 52.037 0.052 0.000 0.803 218 A CB 1.312 20.359 19.000 0.077 0.000 1.208 218 A HN 0.333 nan 8.150 nan 0.000 0.477 219 S N 0.765 116.471 115.700 0.011 0.000 2.486 219 S HA 0.207 4.677 4.470 0.000 0.000 0.220 219 S C 0.160 174.732 174.600 -0.045 0.000 1.011 219 S CA 0.546 58.684 58.200 -0.104 0.000 0.921 219 S CB -0.247 62.702 63.200 -0.419 0.000 0.785 219 S HN 0.635 nan 8.310 nan 0.000 0.517 220 Y N 0.198 120.664 120.300 0.277 0.000 2.659 220 Y HA 0.637 5.187 4.550 0.000 0.000 0.333 220 Y C -0.167 175.889 175.900 0.260 0.000 1.064 220 Y CA -2.131 56.166 58.100 0.328 0.000 1.141 220 Y CB 0.764 39.558 38.460 0.556 0.000 1.316 220 Y HN -0.024 nan 8.280 nan 0.000 0.509 221 I N 1.775 122.592 120.570 0.412 0.000 2.359 221 I HA 0.447 4.617 4.170 0.000 0.000 0.294 221 I C -0.447 175.899 176.117 0.381 0.000 0.987 221 I CA -0.107 61.372 61.300 0.299 0.000 1.225 221 I CB 0.977 39.123 38.000 0.243 0.000 1.366 221 I HN 0.676 nan 8.210 nan 0.000 0.466 222 S N 4.274 120.202 115.700 0.381 0.000 2.595 222 S HA 0.933 5.403 4.470 0.000 0.000 0.281 222 S C -0.573 174.165 174.600 0.229 0.000 1.117 222 S CA -0.658 57.742 58.200 0.334 0.000 0.873 222 S CB 2.213 65.575 63.200 0.269 0.000 1.108 222 S HN 0.755 nan 8.310 nan 0.000 0.477 223 G N 0.520 109.261 108.800 -0.099 0.000 3.022 223 G HA2 0.659 4.619 3.960 0.000 0.000 0.284 223 G HA3 0.659 4.619 3.960 0.000 0.000 0.284 223 G C -0.311 174.316 174.900 -0.454 0.000 1.375 223 G CA -0.292 44.374 45.100 -0.723 0.000 0.902 223 G HN 1.497 nan 8.290 nan 0.000 0.538 224 S N -1.187 114.177 115.700 -0.559 0.000 2.576 224 S HA 0.168 4.638 4.470 0.000 0.000 0.272 224 S C 1.413 175.909 174.600 -0.174 0.000 1.352 224 S CA 0.909 58.952 58.200 -0.263 0.000 1.021 224 S CB 0.903 63.977 63.200 -0.209 0.000 0.887 224 S HN 0.526 nan 8.310 nan 0.000 0.542 225 T N 2.368 116.881 114.554 -0.068 0.000 2.849 225 T HA -0.096 4.255 4.350 0.000 0.000 0.270 225 T C 1.834 176.523 174.700 -0.018 0.000 1.066 225 T CA 1.885 63.981 62.100 -0.006 0.000 1.130 225 T CB -0.621 68.258 68.868 0.018 0.000 0.864 225 T HN 0.780 nan 8.240 nan 0.000 0.481 226 S N 0.765 116.431 115.700 -0.056 0.000 2.470 226 S HA 0.060 4.530 4.470 0.000 0.000 0.225 226 S C 2.118 176.684 174.600 -0.057 0.000 1.006 226 S CA 0.250 58.425 58.200 -0.041 0.000 0.934 226 S CB 0.133 63.315 63.200 -0.029 0.000 0.778 226 S HN 0.408 nan 8.310 nan 0.000 0.517 227 S N 0.988 116.617 115.700 -0.119 0.000 2.497 227 S HA 0.286 4.756 4.470 0.000 0.000 0.218 227 S C 1.482 176.024 174.600 -0.097 0.000 1.023 227 S CA -0.277 57.871 58.200 -0.087 0.000 0.913 227 S CB -0.053 63.058 63.200 -0.148 0.000 0.800 227 S HN 0.215 nan 8.310 nan 0.000 0.505 228 I N 2.734 123.210 120.570 -0.157 0.000 2.076 228 I HA -0.153 4.018 4.170 0.000 0.000 0.237 228 I C 2.565 178.585 176.117 -0.162 0.000 1.059 228 I CA 1.582 62.802 61.300 -0.134 0.000 1.317 228 I CB -1.216 36.746 38.000 -0.062 0.000 1.037 228 I HN 0.270 nan 8.210 nan 0.000 0.398 229 E N 0.652 120.821 120.200 -0.051 0.000 2.108 229 E HA -0.279 4.072 4.350 0.000 0.000 0.203 229 E C 2.309 178.872 176.600 -0.061 0.000 1.022 229 E CA 1.940 58.336 56.400 -0.007 0.000 0.823 229 E CB -0.055 29.668 29.700 0.038 0.000 0.744 229 E HN 0.207 nan 8.360 nan 0.000 0.456 230 K N -0.093 120.281 120.400 -0.044 0.000 2.025 230 K HA -0.135 4.185 4.320 0.000 0.000 0.207 230 K C 2.103 178.674 176.600 -0.049 0.000 1.049 230 K CA 0.943 57.212 56.287 -0.030 0.000 0.933 230 K CB -0.418 32.077 32.500 -0.009 0.000 0.714 230 K HN 0.201 nan 8.250 nan 0.000 0.438 231 L N 1.799 122.988 121.223 -0.056 0.000 1.971 231 L HA -0.248 4.093 4.340 0.000 0.000 0.215 231 L C 2.104 178.893 176.870 -0.136 0.000 1.072 231 L CA 1.853 56.653 54.840 -0.067 0.000 0.758 231 L CB -1.190 40.857 42.059 -0.019 0.000 0.889 231 L HN 0.213 nan 8.230 nan 0.000 0.433 232 M N -0.257 119.203 119.600 -0.234 0.000 2.103 232 M HA -0.294 4.186 4.480 0.000 0.000 0.255 232 M C 2.205 178.420 176.300 -0.142 0.000 1.074 232 M CA 2.013 57.117 55.300 -0.326 0.000 1.090 232 M CB -1.470 30.650 32.600 -0.800 0.000 1.325 232 M HN 0.369 nan 8.290 nan 0.000 0.403 233 E N -0.125 120.021 120.200 -0.090 0.000 2.118 233 E HA -0.122 4.228 4.350 0.000 0.000 0.195 233 E C 1.828 178.415 176.600 -0.023 0.000 0.992 233 E CA 1.416 57.799 56.400 -0.028 0.000 0.804 233 E CB 0.015 29.708 29.700 -0.013 0.000 0.741 233 E HN 0.506 nan 8.360 nan 0.000 0.458 234 A N 0.706 123.505 122.820 -0.035 0.000 1.994 234 A HA -0.178 4.143 4.320 0.000 0.000 0.202 234 A C 1.974 179.546 177.584 -0.020 0.000 1.286 234 A CA 1.327 53.350 52.037 -0.024 0.000 0.653 234 A CB -1.177 17.804 19.000 -0.033 0.000 0.926 234 A HN 0.272 nan 8.150 nan 0.000 0.494 235 L N -1.090 120.116 121.223 -0.029 0.000 2.285 235 L HA -0.351 3.989 4.340 0.000 0.000 0.224 235 L C 1.819 178.693 176.870 0.006 0.000 1.096 235 L CA 1.632 56.467 54.840 -0.009 0.000 0.820 235 L CB -1.009 41.026 42.059 -0.040 0.000 0.899 235 L HN 1.092 nan 8.230 nan 0.000 0.448 236 G N -1.777 107.021 108.800 -0.003 0.000 2.148 236 G HA2 -0.048 3.912 3.960 0.000 0.000 0.203 236 G HA3 -0.048 3.912 3.960 0.000 0.000 0.203 236 G C 0.072 174.996 174.900 0.040 0.000 0.993 236 G CA -0.082 45.031 45.100 0.021 0.000 0.661 236 G HN 0.718 nan 8.290 nan 0.000 0.518 237 A N -0.499 122.346 122.820 0.042 0.000 2.294 237 A HA 0.902 5.223 4.320 0.000 0.000 0.330 237 A C 0.297 177.998 177.584 0.195 0.000 1.133 237 A CA -0.219 51.884 52.037 0.109 0.000 0.836 237 A CB 1.088 20.160 19.000 0.120 0.000 1.190 237 A HN 0.237 nan 8.150 nan 0.000 0.492 238 K N 0.114 120.626 120.400 0.187 0.000 2.209 238 K HA 0.424 4.744 4.320 0.000 0.000 0.238 238 K C 0.706 177.346 176.600 0.067 0.000 1.028 238 K CA -0.517 55.852 56.287 0.136 0.000 0.935 238 K CB 0.492 33.018 32.500 0.043 0.000 1.162 238 K HN 0.500 nan 8.250 nan 0.000 0.485 239 K N 1.118 121.438 120.400 -0.132 0.000 2.358 239 K HA 0.068 4.388 4.320 0.000 0.000 0.200 239 K C 0.045 176.451 176.600 -0.323 0.000 1.030 239 K CA 0.145 56.180 56.287 -0.421 0.000 1.097 239 K CB 0.364 32.578 32.500 -0.477 0.000 0.862 239 K HN 0.443 nan 8.250 nan 0.000 0.534 240 R N 1.299 121.688 120.500 -0.185 0.000 3.824 240 R HA -0.235 4.105 4.340 0.000 0.000 0.262 240 R C 0.769 176.931 176.300 -0.229 0.000 1.188 240 R CA 1.073 57.089 56.100 -0.140 0.000 0.784 240 R CB -1.315 28.952 30.300 -0.056 0.000 1.120 240 R HN 0.512 nan 8.270 nan 0.000 0.525 241 L N -4.338 116.669 121.223 -0.360 0.000 2.213 241 L HA -0.284 4.056 4.340 0.000 0.000 0.474 241 L C 0.222 176.683 176.870 -0.683 0.000 0.889 241 L CA 2.609 57.062 54.840 -0.644 0.000 3.341 241 L CB -1.239 40.101 42.059 -1.198 0.000 0.678 241 L HN 0.206 nan 8.230 nan 0.000 0.808 245 Y N -0.644 119.594 120.300 -0.104 0.000 2.436 245 Y HA 0.791 5.342 4.550 0.000 0.000 0.336 245 Y C 0.437 176.322 175.900 -0.025 0.000 1.318 245 Y CA -0.819 57.252 58.100 -0.048 0.000 1.493 245 Y CB 1.030 39.459 38.460 -0.052 0.000 1.547 245 Y HN 0.431 nan 8.280 nan 0.000 0.549 246 V N -0.220 119.803 119.914 0.182 0.000 3.264 246 V HA 0.583 4.703 4.120 0.000 0.000 0.294 246 V C -1.723 174.433 176.094 0.102 0.000 1.429 246 V CA -0.741 61.627 62.300 0.114 0.000 1.053 246 V CB 2.360 34.230 31.823 0.078 0.000 1.128 246 V HN 0.501 nan 8.190 nan 0.000 0.452 247 V N 2.586 122.552 119.914 0.086 0.000 3.102 247 V HA 0.636 4.756 4.120 0.000 0.000 0.312 247 V C -0.457 175.673 176.094 0.060 0.000 1.135 247 V CA -0.942 61.403 62.300 0.074 0.000 1.022 247 V CB 2.400 34.272 31.823 0.082 0.000 1.056 247 V HN 0.968 nan 8.190 nan 0.000 0.436 248 K N 1.442 121.873 120.400 0.053 0.000 2.298 248 K HA 0.195 4.515 4.320 0.000 0.000 0.280 248 K C 0.813 177.442 176.600 0.047 0.000 1.032 248 K CA 0.258 56.573 56.287 0.046 0.000 0.958 248 K CB 0.517 33.044 32.500 0.045 0.000 0.978 248 K HN 0.835 nan 8.250 nan 0.000 0.472 249 c N 3.145 121.770 118.600 0.041 0.000 2.491 249 c HA -0.042 4.528 4.570 0.000 0.000 0.277 249 c C 1.702 175.839 174.090 0.078 0.000 1.455 249 c CA 0.335 56.686 56.329 0.037 0.000 1.758 249 c CB -2.097 40.401 42.510 -0.021 0.000 1.745 249 c HN 0.977 nan 8.230 nan 0.000 0.558 250 N N 2.186 120.939 118.700 0.089 0.000 2.171 250 N HA -0.181 4.559 4.740 0.000 0.000 0.184 250 N C 1.424 176.996 175.510 0.105 0.000 1.021 250 N CA 1.169 54.287 53.050 0.114 0.000 0.854 250 N CB -0.419 38.114 38.487 0.077 0.000 0.994 250 N HN 0.556 nan 8.380 nan 0.000 0.426 251 E N 1.030 121.275 120.200 0.075 0.000 2.110 251 E HA -0.079 4.272 4.350 0.000 0.000 0.193 251 E C 2.102 178.740 176.600 0.064 0.000 0.988 251 E CA 0.948 57.385 56.400 0.061 0.000 0.804 251 E CB -0.443 29.289 29.700 0.053 0.000 0.745 251 E HN 0.526 nan 8.360 nan 0.000 0.458 252 G N 2.330 111.170 108.800 0.066 0.000 2.859 252 G HA2 -0.286 3.674 3.960 0.000 0.000 0.236 252 G HA3 -0.286 3.674 3.960 0.000 0.000 0.236 252 G C -1.107 173.812 174.900 0.031 0.000 1.207 252 G CA 1.122 46.249 45.100 0.044 0.000 0.769 252 G HN 0.261 nan 8.290 nan 0.000 0.674 253 P HA 0.229 nan 4.420 nan 0.000 0.285 253 P C 0.296 177.613 177.300 0.028 0.000 1.521 253 P CA 0.980 64.117 63.100 0.062 0.000 0.792 253 P CB 0.107 31.907 31.700 0.167 0.000 1.613 254 T N -2.289 112.276 114.554 0.019 0.000 3.252 254 T HA 0.146 4.497 4.350 0.000 0.000 0.295 254 T C 0.255 174.973 174.700 0.030 0.000 0.897 254 T CA -0.188 61.924 62.100 0.020 0.000 0.905 254 T CB 0.094 68.982 68.868 0.033 0.000 1.202 254 T HN -0.080 nan 8.240 nan 0.000 0.592 255 L N 4.249 125.498 121.223 0.044 0.000 2.461 255 L HA 0.318 4.658 4.340 0.000 0.000 0.272 255 L C -1.593 175.339 176.870 0.103 0.000 1.197 255 L CA -1.225 53.678 54.840 0.106 0.000 0.836 255 L CB 0.245 42.401 42.059 0.161 0.000 1.105 255 L HN 0.038 nan 8.230 nan 0.000 0.477 256 P HA 0.111 nan 4.420 nan 0.000 0.286 256 P C -1.019 176.372 177.300 0.152 0.000 1.293 256 P CA -0.514 62.639 63.100 0.089 0.000 0.770 256 P CB 0.569 32.302 31.700 0.055 0.000 1.206 257 D N -1.009 119.453 120.400 0.104 0.000 2.348 257 D HA 0.502 5.142 4.640 0.000 0.000 0.249 257 D C -0.019 176.339 176.300 0.097 0.000 1.110 257 D CA -0.042 54.038 54.000 0.132 0.000 0.967 257 D CB 0.399 41.231 40.800 0.053 0.000 1.139 257 D HN 0.206 nan 8.370 nan 0.000 0.466 258 I N 0.267 120.873 120.570 0.060 0.000 2.647 258 I HA 0.351 4.521 4.170 0.000 0.000 0.295 258 I C -0.437 175.570 176.117 -0.182 0.000 1.078 258 I CA -0.679 60.532 61.300 -0.147 0.000 1.048 258 I CB 2.092 39.942 38.000 -0.250 0.000 1.239 258 I HN 0.069 nan 8.210 nan 0.000 0.421 259 S N 4.000 119.492 115.700 -0.348 0.000 2.542 259 S HA 0.714 5.184 4.470 0.000 0.000 0.293 259 S C -1.056 173.289 174.600 -0.426 0.000 1.089 259 S CA -0.512 57.551 58.200 -0.228 0.000 0.961 259 S CB 1.699 64.851 63.200 -0.080 0.000 1.062 259 S HN 0.345 nan 8.310 nan 0.000 0.483 260 F N 1.748 121.715 119.950 0.028 0.000 2.499 260 F HA 0.310 4.837 4.527 0.000 0.000 0.333 260 F C -0.062 175.767 175.800 0.049 0.000 1.138 260 F CA -0.749 57.231 58.000 -0.034 0.000 0.945 260 F CB 1.322 40.285 39.000 -0.062 0.000 1.181 260 F HN 0.621 nan 8.300 nan 0.000 0.435 261 H N 4.412 123.532 119.070 0.082 0.000 2.685 261 H HA 0.622 5.178 4.556 0.000 0.000 0.286 261 H C -1.674 173.704 175.328 0.083 0.000 1.102 261 H CA -0.504 55.580 56.048 0.060 0.000 1.254 261 H CB 0.505 30.264 29.762 -0.005 0.000 1.397 261 H HN 0.479 nan 8.280 nan 0.000 0.473 262 L N 3.836 124.837 121.223 -0.370 0.000 2.362 262 L HA 0.409 4.749 4.340 0.000 0.000 0.275 262 L C 0.753 177.514 176.870 -0.182 0.000 0.998 262 L CA 0.059 54.771 54.840 -0.214 0.000 0.820 262 L CB 1.775 43.839 42.059 0.009 0.000 1.270 262 L HN 0.934 nan 8.230 nan 0.000 0.415 263 G N 2.846 111.562 108.800 -0.141 0.000 2.385 263 G HA2 -0.000 3.960 3.960 0.000 0.000 0.284 263 G HA3 -0.000 3.960 3.960 0.000 0.000 0.284 263 G C 1.054 175.990 174.900 0.060 0.000 0.899 263 G CA 1.084 46.179 45.100 -0.009 0.000 1.204 263 G HN 1.641 nan 8.290 nan 0.000 0.486 264 G N -1.075 107.803 108.800 0.129 0.000 2.175 264 G HA2 -0.316 3.644 3.960 0.000 0.000 0.265 264 G HA3 -0.316 3.644 3.960 0.000 0.000 0.265 264 G C 0.526 175.541 174.900 0.192 0.000 0.979 264 G CA 1.315 46.590 45.100 0.292 0.000 0.663 264 G HN 0.920 nan 8.290 nan 0.000 0.533 265 K N -0.143 120.294 120.400 0.062 0.000 2.350 265 K HA 0.632 4.952 4.320 0.000 0.000 0.241 265 K C -0.530 175.974 176.600 -0.160 0.000 0.994 265 K CA -0.757 55.446 56.287 -0.140 0.000 0.839 265 K CB 1.893 34.181 32.500 -0.355 0.000 1.244 265 K HN 0.229 nan 8.250 nan 0.000 0.443 266 E N 1.364 121.363 120.200 -0.335 0.000 2.218 266 E HA 0.225 4.575 4.350 0.000 0.000 0.263 266 E C -1.307 175.037 176.600 -0.426 0.000 0.879 266 E CA -0.503 55.771 56.400 -0.210 0.000 0.762 266 E CB 1.274 30.953 29.700 -0.035 0.000 1.166 266 E HN 0.381 nan 8.360 nan 0.000 0.415 267 Y N 1.724 121.998 120.300 -0.043 0.000 2.535 267 Y HA 0.178 4.728 4.550 0.000 0.000 0.349 267 Y C 0.420 176.409 175.900 0.149 0.000 0.992 267 Y CA -0.146 57.884 58.100 -0.117 0.000 1.248 267 Y CB 0.969 39.245 38.460 -0.306 0.000 1.124 267 Y HN 0.189 nan 8.280 nan 0.000 0.520 268 T N 4.912 119.626 114.554 0.268 0.000 2.855 268 T HA 0.586 4.936 4.350 0.000 0.000 0.281 268 T C -0.426 174.434 174.700 0.267 0.000 1.007 268 T CA -0.786 61.452 62.100 0.229 0.000 1.009 268 T CB 1.103 70.037 68.868 0.110 0.000 0.983 268 T HN 0.350 nan 8.240 nan 0.000 0.455 269 L N 3.244 124.623 121.223 0.260 0.000 2.333 269 L HA 0.465 4.805 4.340 0.000 0.000 0.280 269 L C 0.618 177.605 176.870 0.194 0.000 1.004 269 L CA -0.977 54.015 54.840 0.253 0.000 0.820 269 L CB 1.938 44.236 42.059 0.398 0.000 1.247 269 L HN 0.785 nan 8.230 nan 0.000 0.416 270 T N -1.604 112.989 114.554 0.066 0.000 2.909 270 T HA 0.052 4.403 4.350 0.000 0.000 0.289 270 T C 1.192 175.749 174.700 -0.239 0.000 1.005 270 T CA -0.401 61.669 62.100 -0.050 0.000 1.084 270 T CB 1.837 70.670 68.868 -0.058 0.000 0.975 270 T HN 0.595 nan 8.240 nan 0.000 0.509 271 S N 1.544 117.008 115.700 -0.393 0.000 2.407 271 S HA -0.226 4.245 4.470 0.000 0.000 0.235 271 S C 2.125 176.253 174.600 -0.787 0.000 1.036 271 S CA 1.495 59.155 58.200 -0.899 0.000 1.013 271 S CB -0.926 62.042 63.200 -0.388 0.000 0.820 271 S HN 0.915 nan 8.310 nan 0.000 0.476 272 A N 0.581 123.168 122.820 -0.388 0.000 2.021 272 A HA 0.084 4.404 4.320 0.000 0.000 0.216 272 A C 1.678 179.120 177.584 -0.237 0.000 1.163 272 A CA 1.088 52.967 52.037 -0.263 0.000 0.676 272 A CB -0.371 18.545 19.000 -0.141 0.000 0.818 272 A HN 0.530 nan 8.150 nan 0.000 0.453 273 D N -1.200 119.078 120.400 -0.203 0.000 2.371 273 D HA -0.071 4.569 4.640 0.000 0.000 0.221 273 D C 0.974 177.246 176.300 -0.047 0.000 0.986 273 D CA 1.184 55.121 54.000 -0.103 0.000 0.899 273 D CB -0.059 40.729 40.800 -0.021 0.000 0.902 273 D HN 0.839 nan 8.370 nan 0.000 0.530 274 Y N -1.979 118.259 120.300 -0.104 0.000 2.471 274 Y HA 0.390 4.940 4.550 0.000 0.000 0.249 274 Y C 0.076 175.859 175.900 -0.196 0.000 1.116 274 Y CA -0.628 57.399 58.100 -0.121 0.000 1.240 274 Y CB 0.061 38.516 38.460 -0.008 0.000 1.251 274 Y HN -0.325 nan 8.280 nan 0.000 0.527 275 V N 1.621 121.496 119.914 -0.065 0.000 2.667 275 V HA 0.308 4.428 4.120 0.000 0.000 0.308 275 V C -1.044 174.958 176.094 -0.153 0.000 1.048 275 V CA -0.706 61.580 62.300 -0.024 0.000 0.928 275 V CB 1.787 33.574 31.823 -0.061 0.000 1.004 275 V HN 0.115 nan 8.190 nan 0.000 0.444 276 F N 2.137 122.116 119.950 0.048 0.000 2.318 276 F HA 0.357 4.884 4.527 0.000 0.000 0.356 276 F C 0.657 176.433 175.800 -0.039 0.000 1.109 276 F CA -0.385 57.629 58.000 0.023 0.000 1.234 276 F CB 1.053 40.086 39.000 0.055 0.000 1.545 276 F HN 0.441 nan 8.300 nan 0.000 0.534 277 Q N 2.801 122.627 119.800 0.043 0.000 2.409 277 Q HA 0.058 4.399 4.340 0.000 0.000 0.240 277 Q C -0.313 175.595 176.000 -0.153 0.000 1.226 277 Q CA 0.292 56.012 55.803 -0.138 0.000 0.895 277 Q CB 0.060 28.614 28.738 -0.307 0.000 1.491 277 Q HN 0.534 nan 8.270 nan 0.000 0.509 278 E N 0.745 120.888 120.200 -0.095 0.000 2.723 278 E HA 0.436 4.786 4.350 0.000 0.000 0.219 278 E C -0.843 175.705 176.600 -0.088 0.000 1.060 278 E CA -0.436 55.919 56.400 -0.075 0.000 1.291 278 E CB 0.924 30.608 29.700 -0.026 0.000 1.265 278 E HN 0.266 nan 8.360 nan 0.000 0.438 279 S N -0.287 115.292 115.700 -0.202 0.000 2.686 279 S HA 0.306 4.777 4.470 0.000 0.000 0.273 279 S C -2.053 172.429 174.600 -0.197 0.000 1.060 279 S CA -0.854 57.282 58.200 -0.106 0.000 0.845 279 S CB 0.338 63.518 63.200 -0.033 0.000 1.086 279 S HN 0.291 nan 8.310 nan 0.000 0.461 280 Y N 1.470 121.782 120.300 0.021 0.000 2.470 280 Y HA 0.446 4.997 4.550 0.000 0.000 0.352 280 Y C -0.095 175.815 175.900 0.017 0.000 0.967 280 Y CA -0.576 57.535 58.100 0.018 0.000 1.121 280 Y CB 0.127 38.593 38.460 0.011 0.000 1.149 280 Y HN 0.362 nan 8.280 nan 0.000 0.641 281 L N 1.348 122.586 121.223 0.026 0.000 2.462 281 L HA 0.158 4.499 4.340 0.000 0.000 0.272 281 L C -0.096 176.797 176.870 0.038 0.000 1.166 281 L CA 0.216 55.075 54.840 0.033 0.000 0.880 281 L CB 0.350 42.427 42.059 0.031 0.000 1.142 281 L HN 0.507 nan 8.230 nan 0.000 0.473 282 c N 2.336 120.967 118.600 0.052 0.000 2.345 282 c HA 0.537 5.107 4.570 0.000 0.000 0.323 282 c C 0.670 174.823 174.090 0.105 0.000 1.276 282 c CA -0.672 55.698 56.329 0.069 0.000 1.543 282 c CB 1.350 43.887 42.510 0.045 0.000 2.211 282 c HN 0.847 nan 8.230 nan 0.000 0.493 283 T N 2.419 117.061 114.554 0.146 0.000 2.934 283 T HA 0.750 5.100 4.350 0.000 0.000 0.283 283 T C -0.354 174.484 174.700 0.231 0.000 1.005 283 T CA -0.615 61.578 62.100 0.154 0.000 1.041 283 T CB 0.695 69.644 68.868 0.134 0.000 1.042 283 T HN 0.522 nan 8.240 nan 0.000 0.505 284 L N 0.553 121.862 121.223 0.145 0.000 2.375 284 L HA 0.703 5.043 4.340 0.000 0.000 0.268 284 L C 1.048 177.934 176.870 0.027 0.000 1.058 284 L CA -1.496 53.410 54.840 0.112 0.000 0.803 284 L CB 0.886 42.982 42.059 0.063 0.000 1.212 284 L HN 0.846 nan 8.230 nan 0.000 0.451 285 A N 2.456 125.294 122.820 0.029 0.000 2.579 285 A HA 0.562 4.882 4.320 0.000 0.000 0.273 285 A C 0.173 177.882 177.584 0.210 0.000 1.363 285 A CA 0.033 52.175 52.037 0.174 0.000 0.953 285 A CB -0.853 18.150 19.000 0.004 0.000 1.034 285 A HN 0.564 nan 8.150 nan 0.000 0.536 286 I N -0.745 119.827 120.570 0.003 0.000 2.686 286 I HA 0.478 4.648 4.170 0.000 0.000 0.295 286 I C -0.469 175.533 176.117 -0.192 0.000 1.114 286 I CA -0.649 60.679 61.300 0.047 0.000 1.038 286 I CB 1.997 40.001 38.000 0.006 0.000 1.238 286 I HN 0.187 nan 8.210 nan 0.000 0.420 287 H N 2.155 121.324 119.070 0.165 0.000 2.942 287 H HA 0.720 5.276 4.556 0.000 0.000 0.316 287 H C -1.091 174.328 175.328 0.153 0.000 1.323 287 H CA -0.761 55.387 56.048 0.168 0.000 1.144 287 H CB 2.360 32.230 29.762 0.179 0.000 1.866 287 H HN 0.675 nan 8.280 nan 0.000 0.545 288 A N 1.666 124.814 122.820 0.547 0.000 2.306 288 A HA 0.673 4.993 4.320 0.000 0.000 0.314 288 A C -0.555 177.124 177.584 0.160 0.000 1.164 288 A CA -0.354 51.837 52.037 0.256 0.000 0.822 288 A CB 0.507 19.627 19.000 0.201 0.000 1.130 288 A HN 0.407 nan 8.150 nan 0.000 0.496 289 M N 2.166 121.811 119.600 0.076 0.000 2.322 289 M HA 0.281 4.761 4.480 0.000 0.000 0.285 289 M C -1.897 174.411 176.300 0.014 0.000 1.119 289 M CA -0.590 54.739 55.300 0.048 0.000 0.953 289 M CB 2.176 34.806 32.600 0.050 0.000 1.701 289 M HN 0.670 nan 8.290 nan 0.000 0.479 290 D N 4.309 124.719 120.400 0.018 0.000 2.329 290 D HA 0.539 5.179 4.640 0.000 0.000 0.232 290 D C -0.577 175.736 176.300 0.021 0.000 1.088 290 D CA -0.122 53.880 54.000 0.003 0.000 0.835 290 D CB 1.778 42.579 40.800 0.002 0.000 1.078 290 D HN 0.431 nan 8.370 nan 0.000 0.495 291 I N 4.477 125.062 120.570 0.025 0.000 2.378 291 I HA 0.210 4.380 4.170 0.000 0.000 0.291 291 I C -2.090 174.046 176.117 0.031 0.000 0.992 291 I CA -2.019 59.306 61.300 0.042 0.000 1.154 291 I CB 2.253 40.288 38.000 0.057 0.000 1.315 291 I HN 0.027 nan 8.210 nan 0.000 0.448 292 P HA 0.120 nan 4.420 nan 0.000 0.272 292 P C -2.209 175.105 177.300 0.022 0.000 1.223 292 P CA -1.389 61.724 63.100 0.021 0.000 0.784 292 P CB 0.193 31.903 31.700 0.018 0.000 0.923 293 P HA -0.174 nan 4.420 nan 0.000 0.221 293 P C -1.376 175.934 177.300 0.017 0.000 1.140 293 P CA 1.712 64.822 63.100 0.017 0.000 0.797 293 P CB -1.672 30.036 31.700 0.014 0.000 0.756 294 P HA -0.174 nan 4.420 nan 0.000 0.211 294 P C 1.843 179.157 177.300 0.024 0.000 1.181 294 P CA 2.857 65.966 63.100 0.016 0.000 0.929 294 P CB -0.565 31.147 31.700 0.020 0.000 0.789 295 T N -5.519 109.056 114.554 0.035 0.000 2.989 295 T HA 0.295 4.646 4.350 0.000 0.000 0.250 295 T C 1.022 175.752 174.700 0.050 0.000 0.981 295 T CA 0.362 62.489 62.100 0.045 0.000 0.980 295 T CB -0.624 68.282 68.868 0.062 0.000 1.133 295 T HN 0.084 nan 8.240 nan 0.000 0.489 296 G N 2.280 111.109 108.800 0.048 0.000 2.557 296 G HA2 0.598 4.559 3.960 0.000 0.000 0.292 296 G HA3 0.598 4.559 3.960 0.000 0.000 0.292 296 G C -2.915 172.004 174.900 0.033 0.000 1.237 296 G CA -1.722 43.405 45.100 0.045 0.000 0.978 296 G HN 0.174 nan 8.290 nan 0.000 0.498 297 P HA 0.247 nan 4.420 nan 0.000 0.267 297 P C -0.227 177.095 177.300 0.037 0.000 1.205 297 P CA 0.422 63.528 63.100 0.011 0.000 0.765 297 P CB 1.263 32.961 31.700 -0.004 0.000 0.828 298 T N 2.545 117.120 114.554 0.035 0.000 2.889 298 T HA 0.461 4.811 4.350 0.000 0.000 0.315 298 T C -1.642 173.136 174.700 0.131 0.000 1.291 298 T CA -0.549 61.619 62.100 0.113 0.000 1.028 298 T CB 0.400 69.337 68.868 0.115 0.000 1.235 298 T HN 0.083 nan 8.240 nan 0.000 0.491 299 W N 2.224 123.544 121.300 0.033 0.000 2.251 299 W HA 0.664 5.324 4.660 0.000 0.000 0.329 299 W C 0.257 176.775 176.519 -0.003 0.000 1.234 299 W CA -0.372 56.991 57.345 0.029 0.000 1.228 299 W CB 0.872 30.344 29.460 0.020 0.000 1.135 299 W HN 0.780 nan 8.180 nan 0.000 0.576 300 A N 3.894 126.889 122.820 0.293 0.000 2.287 300 A HA 0.697 5.017 4.320 0.000 0.000 0.317 300 A C -1.201 176.421 177.584 0.063 0.000 1.220 300 A CA -0.796 51.330 52.037 0.149 0.000 0.835 300 A CB 0.222 19.309 19.000 0.144 0.000 1.180 300 A HN 0.647 nan 8.150 nan 0.000 0.500 301 L N 3.988 125.155 121.223 -0.094 0.000 2.315 301 L HA 0.488 4.828 4.340 0.000 0.000 0.278 301 L C 1.090 177.928 176.870 -0.053 0.000 1.088 301 L CA -0.287 54.410 54.840 -0.239 0.000 0.899 301 L CB 0.478 42.062 42.059 -0.793 0.000 1.277 301 L HN 0.809 nan 8.230 nan 0.000 0.431 302 G N 1.167 110.008 108.800 0.068 0.000 2.666 302 G HA2 0.404 4.364 3.960 0.000 0.000 0.207 302 G HA3 0.404 4.364 3.960 0.000 0.000 0.207 302 G C 1.130 176.117 174.900 0.145 0.000 1.481 302 G CA 0.092 45.251 45.100 0.097 0.000 1.071 302 G HN 0.576 nan 8.290 nan 0.000 0.572 303 A N -0.968 121.964 122.820 0.187 0.000 1.985 303 A HA -0.191 4.129 4.320 0.000 0.000 0.223 303 A C 2.451 180.162 177.584 0.210 0.000 1.189 303 A CA 3.242 55.427 52.037 0.248 0.000 0.658 303 A CB -1.543 17.596 19.000 0.232 0.000 0.820 303 A HN 0.680 nan 8.150 nan 0.000 0.464 304 T N -1.535 113.152 114.554 0.222 0.000 2.685 304 T HA -0.222 4.128 4.350 0.000 0.000 0.268 304 T C 1.627 176.431 174.700 0.172 0.000 1.034 304 T CA 1.693 63.917 62.100 0.205 0.000 1.149 304 T CB -0.424 68.586 68.868 0.236 0.000 0.860 304 T HN 0.485 nan 8.240 nan 0.000 0.449 305 F N 1.658 121.633 119.950 0.042 0.000 2.123 305 F HA 0.158 4.685 4.527 0.000 0.000 0.289 305 F C 2.030 177.868 175.800 0.063 0.000 1.099 305 F CA 0.645 58.660 58.000 0.025 0.000 1.234 305 F CB -0.137 38.783 39.000 -0.132 0.000 1.034 305 F HN -0.055 nan 8.300 nan 0.000 0.479 306 I N 1.307 121.994 120.570 0.195 0.000 2.700 306 I HA -0.221 3.949 4.170 0.000 0.000 0.261 306 I C 2.190 178.274 176.117 -0.055 0.000 1.219 306 I CA 1.319 62.645 61.300 0.044 0.000 1.463 306 I CB -1.608 36.274 38.000 -0.196 0.000 1.092 306 I HN 0.325 nan 8.210 nan 0.000 0.452 307 R N 2.041 122.514 120.500 -0.045 0.000 2.276 307 R HA -0.083 4.257 4.340 0.000 0.000 0.203 307 R C 2.060 178.274 176.300 -0.142 0.000 1.017 307 R CA 0.958 57.015 56.100 -0.072 0.000 1.010 307 R CB -0.074 30.228 30.300 0.003 0.000 0.900 307 R HN 0.317 nan 8.270 nan 0.000 0.469 308 K N -0.091 120.132 120.400 -0.295 0.000 2.262 308 K HA 0.092 4.412 4.320 0.000 0.000 0.200 308 K C -0.700 175.416 176.600 -0.806 0.000 1.058 308 K CA 0.233 56.141 56.287 -0.632 0.000 0.974 308 K CB 0.377 32.429 32.500 -0.747 0.000 0.910 308 K HN 0.119 nan 8.250 nan 0.000 0.484 309 F N 1.248 121.107 119.950 -0.153 0.000 2.445 309 F HA 0.245 4.772 4.527 0.000 0.000 0.348 309 F C -0.605 175.291 175.800 0.161 0.000 1.125 309 F CA -1.384 56.634 58.000 0.030 0.000 0.983 309 F CB 0.831 39.775 39.000 -0.094 0.000 1.198 309 F HN -0.065 nan 8.300 nan 0.000 0.436 310 Y N 3.313 123.761 120.300 0.246 0.000 2.805 310 Y HA 0.182 4.732 4.550 0.000 0.000 0.331 310 Y C 0.128 176.134 175.900 0.177 0.000 1.241 310 Y CA 0.326 58.545 58.100 0.200 0.000 1.546 310 Y CB 0.267 38.836 38.460 0.181 0.000 1.248 310 Y HN 0.624 nan 8.280 nan 0.000 0.559 311 T N 6.672 121.013 114.554 -0.355 0.000 2.856 311 T HA 0.346 4.697 4.350 0.000 0.000 0.283 311 T C -1.061 173.204 174.700 -0.725 0.000 1.008 311 T CA -1.009 60.789 62.100 -0.503 0.000 0.997 311 T CB 1.685 70.212 68.868 -0.568 0.000 0.992 311 T HN 0.691 nan 8.240 nan 0.000 0.454 312 E N 1.700 121.372 120.200 -0.879 0.000 2.210 312 E HA 0.501 4.851 4.350 0.000 0.000 0.266 312 E C -1.635 174.358 176.600 -1.011 0.000 0.883 312 E CA -0.826 55.112 56.400 -0.771 0.000 0.761 312 E CB 1.004 30.231 29.700 -0.788 0.000 1.156 312 E HN 0.466 nan 8.360 nan 0.000 0.412 313 F N 2.798 122.174 119.950 -0.956 0.000 2.385 313 F HA 0.256 4.783 4.527 0.000 0.000 0.360 313 F C 0.261 175.550 175.800 -0.851 0.000 1.122 313 F CA -0.648 56.628 58.000 -1.206 0.000 1.090 313 F CB 1.315 39.041 39.000 -2.124 0.000 1.150 313 F HN 0.399 nan 8.300 nan 0.000 0.472 314 D N 3.128 123.395 120.400 -0.221 0.000 2.280 314 D HA 0.205 4.845 4.640 0.000 0.000 0.243 314 D C 1.026 177.440 176.300 0.189 0.000 1.129 314 D CA -0.101 53.863 54.000 -0.060 0.000 0.848 314 D CB 1.095 41.820 40.800 -0.125 0.000 1.107 314 D HN 0.345 nan 8.370 nan 0.000 0.471 315 R N 2.973 123.573 120.500 0.167 0.000 2.112 315 R HA 0.092 4.433 4.340 0.000 0.000 0.216 315 R C 1.761 178.169 176.300 0.180 0.000 1.080 315 R CA 0.692 56.954 56.100 0.270 0.000 0.996 315 R CB -0.062 30.465 30.300 0.379 0.000 0.902 315 R HN 0.359 nan 8.270 nan 0.000 0.449 316 R N 0.389 120.952 120.500 0.105 0.000 2.115 316 R HA 0.020 4.361 4.340 0.000 0.000 0.230 316 R C 0.772 177.093 176.300 0.035 0.000 1.111 316 R CA 1.251 57.390 56.100 0.066 0.000 0.976 316 R CB 0.002 30.321 30.300 0.032 0.000 0.870 316 R HN 0.133 nan 8.270 nan 0.000 0.445 317 N N -0.344 118.363 118.700 0.012 0.000 2.194 317 N HA 0.067 4.808 4.740 0.000 0.000 0.231 317 N C -0.779 174.732 175.510 0.000 0.000 1.247 317 N CA -0.091 52.944 53.050 -0.026 0.000 0.884 317 N CB 0.709 39.133 38.487 -0.106 0.000 1.146 317 N HN -0.010 nan 8.380 nan 0.000 0.516 318 N N 1.043 119.791 118.700 0.079 0.000 2.727 318 N HA -0.222 4.518 4.740 0.000 0.000 0.249 318 N C -0.686 174.895 175.510 0.118 0.000 1.048 318 N CA 0.921 54.039 53.050 0.114 0.000 0.714 318 N CB -0.610 37.896 38.487 0.032 0.000 0.959 318 N HN 0.544 nan 8.380 nan 0.000 0.544 319 R N -1.184 119.390 120.500 0.122 0.000 2.962 319 R HA 0.779 5.120 4.340 0.000 0.000 0.256 319 R C -0.829 175.541 176.300 0.117 0.000 1.199 319 R CA -0.984 55.175 56.100 0.097 0.000 1.012 319 R CB 1.208 31.510 30.300 0.003 0.000 1.289 319 R HN 0.014 nan 8.270 nan 0.000 0.462 320 I N 0.353 120.944 120.570 0.036 0.000 2.436 320 I HA 0.525 4.695 4.170 0.000 0.000 0.289 320 I C -0.287 175.681 176.117 -0.250 0.000 1.010 320 I CA -0.635 60.512 61.300 -0.254 0.000 1.098 320 I CB 2.343 40.091 38.000 -0.420 0.000 1.266 320 I HN 0.803 nan 8.210 nan 0.000 0.434 321 G N 5.019 113.546 108.800 -0.455 0.000 2.432 321 G HA2 0.727 4.687 3.960 0.000 0.000 0.331 321 G HA3 0.727 4.687 3.960 0.000 0.000 0.331 321 G C -1.263 173.212 174.900 -0.708 0.000 1.170 321 G CA -0.340 44.362 45.100 -0.664 0.000 0.943 321 G HN 0.312 nan 8.290 nan 0.000 0.483 322 F N 0.288 120.210 119.950 -0.046 0.000 2.483 322 F HA 0.779 5.307 4.527 0.000 0.000 0.329 322 F C 0.639 176.611 175.800 0.287 0.000 1.064 322 F CA -0.218 57.858 58.000 0.126 0.000 0.986 322 F CB 2.583 41.520 39.000 -0.106 0.000 1.218 322 F HN 0.707 nan 8.300 nan 0.000 0.484 323 A N 1.589 124.640 122.820 0.384 0.000 2.601 323 A HA 0.543 4.863 4.320 0.000 0.000 0.291 323 A C -2.026 175.748 177.584 0.316 0.000 1.075 323 A CA -0.731 51.364 52.037 0.098 0.000 0.671 323 A CB 1.356 20.022 19.000 -0.558 0.000 1.277 323 A HN 0.744 nan 8.150 nan 0.000 0.417 324 L N 2.091 123.458 121.223 0.241 0.000 2.315 324 L HA 0.519 4.859 4.340 0.000 0.000 0.283 324 L C 0.863 177.805 176.870 0.119 0.000 1.089 324 L CA -0.231 54.709 54.840 0.166 0.000 0.833 324 L CB 0.759 42.874 42.059 0.094 0.000 1.170 324 L HN 1.015 nan 8.230 nan 0.000 0.442 325 A N 7.108 130.000 122.820 0.119 0.000 2.483 325 A HA 0.381 4.701 4.320 0.000 0.000 0.238 325 A C 0.197 177.855 177.584 0.124 0.000 1.070 325 A CA -0.125 52.041 52.037 0.215 0.000 0.770 325 A CB 0.325 19.451 19.000 0.210 0.000 1.008 325 A HN 0.915 nan 8.150 nan 0.000 0.497 326 R N 0.000 120.592 120.500 0.153 0.000 2.786 326 R HA 0.000 4.340 4.340 0.000 0.000 0.208 326 R CA 0.000 56.152 56.100 0.087 0.000 0.921 326 R CB 0.000 30.302 30.300 0.003 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535