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 2qli_1_B DATA FIRST_RESID 6 DATA SEQUENCE EVIKEFMRFK QHMEGSVNGH EFEIEGEGEG RPYEGTQTAR LKVTKGGPLP DATA SEQUENCE FAWDILSPQI XXXSKAYVKH PADIPDYLKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GEFIYKVKVR GTNFPSDGPV MQKKTMGWEA SSERMYPEDG DATA SEQUENCE ALKGEMKMRL RLKDGGHYDA EVKTTYMAKK PVQLPGAYKT DIKLDITSHN DATA SEQUENCE EDYTIVEQYE RAEGRHST 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.626 176.600 0.043 0.000 1.382 6 E CA 0.000 56.426 56.400 0.043 0.000 0.976 6 E CB 0.000 29.721 29.700 0.034 0.000 0.812 7 V N 0.716 120.658 119.914 0.047 0.000 2.591 7 V HA 0.335 4.455 4.120 -0.000 0.000 0.249 7 V C 1.219 177.290 176.094 -0.040 0.000 1.053 7 V CA 0.834 63.139 62.300 0.008 0.000 1.068 7 V CB -0.477 31.364 31.823 0.030 0.000 0.689 7 V HN 0.218 nan 8.190 nan 0.000 0.462 8 I N 2.715 123.297 120.570 0.020 0.000 2.308 8 I HA 0.312 4.482 4.170 -0.000 0.000 0.293 8 I C 0.219 176.426 176.117 0.151 0.000 1.078 8 I CA -0.384 60.912 61.300 -0.008 0.000 1.292 8 I CB 0.476 38.480 38.000 0.007 0.000 1.423 8 I HN 0.127 nan 8.210 nan 0.000 0.493 9 K N 5.274 125.713 120.400 0.066 0.000 2.102 9 K HA 0.200 4.519 4.320 -0.000 0.000 0.244 9 K C 0.988 177.749 176.600 0.269 0.000 1.021 9 K CA -0.366 56.007 56.287 0.143 0.000 0.913 9 K CB 0.673 33.223 32.500 0.084 0.000 1.062 9 K HN 0.440 nan 8.250 nan 0.000 0.485 10 E N -0.012 120.347 120.200 0.265 0.000 2.268 10 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 10 E C -0.172 176.639 176.600 0.351 0.000 0.995 10 E CA 0.754 57.354 56.400 0.334 0.000 0.836 10 E CB 0.064 29.888 29.700 0.207 0.000 0.763 10 E HN 0.281 nan 8.360 nan 0.000 0.491 11 F N 0.971 121.007 119.950 0.142 0.000 2.467 11 F HA 0.375 4.902 4.527 -0.000 0.000 0.336 11 F C -0.810 175.057 175.800 0.112 0.000 1.123 11 F CA -0.838 57.246 58.000 0.140 0.000 0.964 11 F CB 0.980 40.041 39.000 0.101 0.000 1.136 11 F HN -0.307 nan 8.300 nan 0.000 0.447 12 M N 6.299 125.623 119.600 -0.460 0.000 2.386 12 M HA 0.435 4.915 4.480 -0.000 0.000 0.293 12 M C -0.662 175.437 176.300 -0.335 0.000 1.120 12 M CA -0.484 54.610 55.300 -0.343 0.000 0.909 12 M CB 2.756 35.258 32.600 -0.163 0.000 1.661 12 M HN 0.621 nan 8.290 nan 0.000 0.452 13 R N 1.634 121.975 120.500 -0.265 0.000 2.596 13 R HA 0.838 5.178 4.340 -0.000 0.000 0.267 13 R C -0.909 175.454 176.300 0.106 0.000 1.026 13 R CA -0.393 55.633 56.100 -0.123 0.000 1.087 13 R CB 1.437 31.667 30.300 -0.118 0.000 1.132 13 R HN 0.604 nan 8.270 nan 0.000 0.531 14 F N -2.767 117.183 119.950 -0.000 0.000 2.626 14 F HA 0.631 5.158 4.527 -0.000 0.000 0.311 14 F C -1.175 174.583 175.800 -0.071 0.000 1.088 14 F CA -1.126 56.829 58.000 -0.075 0.000 0.949 14 F CB 1.394 40.265 39.000 -0.214 0.000 1.322 14 F HN -0.021 nan 8.300 nan 0.000 0.461 15 K N 1.201 121.713 120.400 0.187 0.000 2.316 15 K HA 0.694 5.014 4.320 -0.000 0.000 0.251 15 K C -1.353 175.415 176.600 0.280 0.000 0.934 15 K CA -0.837 55.552 56.287 0.170 0.000 0.802 15 K CB 1.942 34.496 32.500 0.090 0.000 1.171 15 K HN 0.972 nan 8.250 nan 0.000 0.426 16 Q N 0.910 120.911 119.800 0.335 0.000 2.416 16 Q HA 0.373 4.713 4.340 -0.000 0.000 0.281 16 Q C -1.700 174.507 176.000 0.345 0.000 1.067 16 Q CA -0.738 55.298 55.803 0.388 0.000 0.809 16 Q CB 2.022 31.093 28.738 0.555 0.000 1.418 16 Q HN 0.874 nan 8.270 nan 0.000 0.411 17 H N 4.187 123.376 119.070 0.198 0.000 2.771 17 H HA 0.514 5.070 4.556 -0.000 0.000 0.361 17 H C -1.919 173.485 175.328 0.126 0.000 1.108 17 H CA -0.641 55.497 56.048 0.149 0.000 1.201 17 H CB 1.874 31.695 29.762 0.100 0.000 1.681 17 H HN 0.812 nan 8.280 nan 0.000 0.534 18 M N 4.718 124.055 119.600 -0.439 0.000 2.395 18 M HA 0.318 4.798 4.480 -0.000 0.000 0.307 18 M C -1.613 174.380 176.300 -0.511 0.000 1.091 18 M CA -0.486 54.638 55.300 -0.293 0.000 0.919 18 M CB 2.363 34.964 32.600 0.001 0.000 1.662 18 M HN 0.791 nan 8.290 nan 0.000 0.440 19 E N 3.430 123.410 120.200 -0.365 0.000 2.367 19 E HA 0.917 5.267 4.350 -0.000 0.000 0.273 19 E C -0.851 175.428 176.600 -0.534 0.000 0.903 19 E CA -0.963 55.183 56.400 -0.423 0.000 0.764 19 E CB 2.675 32.266 29.700 -0.182 0.000 1.252 19 E HN 0.907 nan 8.360 nan 0.000 0.446 20 G N 0.601 108.883 108.800 -0.864 0.000 2.367 20 G HA2 0.403 4.363 3.960 -0.000 0.000 0.272 20 G HA3 0.403 4.363 3.960 -0.000 0.000 0.272 20 G C -1.357 173.159 174.900 -0.640 0.000 1.271 20 G CA -0.207 44.529 45.100 -0.607 0.000 0.893 20 G HN 1.165 nan 8.290 nan 0.000 0.485 21 S N -1.737 113.862 115.700 -0.167 0.000 2.537 21 S HA 0.757 5.227 4.470 -0.000 0.000 0.270 21 S C -1.468 173.237 174.600 0.175 0.000 1.142 21 S CA -0.652 57.618 58.200 0.117 0.000 0.870 21 S CB 1.948 65.175 63.200 0.045 0.000 1.112 21 S HN 1.514 nan 8.310 nan 0.000 0.466 22 V N 2.256 122.248 119.914 0.131 0.000 2.525 22 V HA 0.521 4.641 4.120 -0.000 0.000 0.299 22 V C -0.381 175.702 176.094 -0.019 0.000 1.034 22 V CA -0.835 61.361 62.300 -0.172 0.000 0.863 22 V CB 1.056 32.264 31.823 -1.025 0.000 0.999 22 V HN 1.062 nan 8.190 nan 0.000 0.423 23 N N 3.751 122.487 118.700 0.059 0.000 2.714 23 N HA -0.204 4.536 4.740 -0.000 0.000 0.252 23 N C 1.161 176.745 175.510 0.123 0.000 1.014 23 N CA 1.828 54.938 53.050 0.100 0.000 0.735 23 N CB -0.966 37.583 38.487 0.104 0.000 0.924 23 N HN 1.567 nan 8.380 nan 0.000 0.540 24 G N -1.449 107.421 108.800 0.116 0.000 2.184 24 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.264 24 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.264 24 G C -0.095 174.900 174.900 0.159 0.000 0.975 24 G CA 0.676 45.842 45.100 0.110 0.000 0.642 24 G HN 0.886 nan 8.290 nan 0.000 0.536 25 H N 1.602 120.760 119.070 0.147 0.000 2.761 25 H HA 0.553 5.109 4.556 -0.000 0.000 0.284 25 H C 0.448 175.961 175.328 0.308 0.000 1.105 25 H CA -0.479 55.703 56.048 0.224 0.000 1.352 25 H CB 0.454 30.399 29.762 0.304 0.000 1.423 25 H HN 0.293 nan 8.280 nan 0.000 0.464 26 E N 4.983 125.150 120.200 -0.056 0.000 2.373 26 E HA 0.193 4.543 4.350 -0.000 0.000 0.263 26 E C -0.678 176.002 176.600 0.134 0.000 1.073 26 E CA -0.152 56.249 56.400 0.002 0.000 0.894 26 E CB 1.322 30.976 29.700 -0.078 0.000 1.008 26 E HN 0.567 nan 8.360 nan 0.000 0.420 27 F N -1.553 118.443 119.950 0.076 0.000 2.741 27 F HA 0.562 5.089 4.527 -0.000 0.000 0.313 27 F C -0.931 174.917 175.800 0.081 0.000 1.153 27 F CA -1.047 57.026 58.000 0.121 0.000 0.931 27 F CB 1.450 40.597 39.000 0.244 0.000 1.335 27 F HN 0.173 nan 8.300 nan 0.000 0.460 28 E N 1.510 121.854 120.200 0.241 0.000 2.331 28 E HA 0.663 5.012 4.350 -0.000 0.000 0.275 28 E C -1.635 175.109 176.600 0.239 0.000 0.895 28 E CA -0.785 55.678 56.400 0.106 0.000 0.753 28 E CB 3.475 33.250 29.700 0.125 0.000 1.216 28 E HN 0.608 nan 8.360 nan 0.000 0.434 29 I N 1.712 122.368 120.570 0.143 0.000 2.545 29 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 29 I C -0.402 175.813 176.117 0.163 0.000 1.040 29 I CA -0.509 60.926 61.300 0.224 0.000 1.068 29 I CB 2.088 40.283 38.000 0.324 0.000 1.251 29 I HN 0.361 nan 8.210 nan 0.000 0.424 30 E N 3.034 123.370 120.200 0.227 0.000 2.244 30 E HA 0.758 5.108 4.350 -0.000 0.000 0.266 30 E C -0.561 176.177 176.600 0.231 0.000 0.914 30 E CA -0.812 55.732 56.400 0.241 0.000 0.794 30 E CB 2.722 32.555 29.700 0.223 0.000 1.210 30 E HN 0.761 nan 8.360 nan 0.000 0.414 31 G N 1.172 110.115 108.800 0.239 0.000 2.690 31 G HA2 0.524 4.484 3.960 -0.000 0.000 0.293 31 G HA3 0.524 4.484 3.960 -0.000 0.000 0.293 31 G C -1.510 173.465 174.900 0.126 0.000 1.399 31 G CA -0.730 44.501 45.100 0.218 0.000 0.890 31 G HN 0.451 nan 8.290 nan 0.000 0.485 32 E N -0.532 119.659 120.200 -0.016 0.000 2.293 32 E HA 0.785 5.135 4.350 -0.000 0.000 0.270 32 E C -0.034 176.263 176.600 -0.506 0.000 0.879 32 E CA -0.862 55.414 56.400 -0.207 0.000 0.756 32 E CB 1.959 31.597 29.700 -0.104 0.000 1.208 32 E HN 0.917 nan 8.360 nan 0.000 0.428 33 G N 0.736 108.894 108.800 -1.070 0.000 2.766 33 G HA2 0.699 4.659 3.960 -0.000 0.000 0.288 33 G HA3 0.699 4.659 3.960 -0.000 0.000 0.288 33 G C -1.473 173.034 174.900 -0.654 0.000 1.408 33 G CA -0.800 43.610 45.100 -1.150 0.000 0.852 33 G HN 0.827 nan 8.290 nan 0.000 0.487 34 E N -1.310 118.693 120.200 -0.329 0.000 2.375 34 E HA 0.666 5.016 4.350 -0.000 0.000 0.280 34 E C -0.602 175.954 176.600 -0.074 0.000 0.972 34 E CA -0.883 55.404 56.400 -0.189 0.000 0.782 34 E CB 1.815 31.501 29.700 -0.023 0.000 1.229 34 E HN 1.417 nan 8.360 nan 0.000 0.439 35 G N 1.088 109.868 108.800 -0.034 0.000 2.488 35 G HA2 0.450 4.410 3.960 -0.000 0.000 0.301 35 G HA3 0.450 4.410 3.960 -0.000 0.000 0.301 35 G C -1.527 173.597 174.900 0.374 0.000 1.339 35 G CA -1.072 44.158 45.100 0.216 0.000 0.803 35 G HN 0.367 nan 8.290 nan 0.000 0.482 36 R N 0.974 121.737 120.500 0.439 0.000 2.402 36 R HA 0.315 4.655 4.340 -0.000 0.000 0.290 36 R C -1.993 174.477 176.300 0.285 0.000 1.321 36 R CA -1.566 54.748 56.100 0.356 0.000 1.283 36 R CB 2.280 32.775 30.300 0.324 0.000 1.111 36 R HN 0.202 nan 8.270 nan 0.000 0.578 37 P HA -0.182 nan 4.420 nan 0.000 0.216 37 P C 0.301 177.446 177.300 -0.258 0.000 1.150 37 P CA 1.403 64.329 63.100 -0.290 0.000 0.843 37 P CB 0.144 31.452 31.700 -0.653 0.000 0.787 38 Y N -0.920 119.428 120.300 0.080 0.000 2.519 38 Y HA -0.009 4.540 4.550 -0.000 0.000 0.287 38 Y C 1.903 177.857 175.900 0.091 0.000 1.128 38 Y CA 0.516 58.663 58.100 0.078 0.000 1.282 38 Y CB -0.421 38.077 38.460 0.064 0.000 1.027 38 Y HN -0.068 nan 8.280 nan 0.000 0.551 39 E N -0.666 119.670 120.200 0.226 0.000 2.472 39 E HA 0.178 4.528 4.350 -0.000 0.000 0.196 39 E C 1.724 178.410 176.600 0.144 0.000 1.033 39 E CA 0.460 56.968 56.400 0.180 0.000 0.886 39 E CB -0.018 29.795 29.700 0.189 0.000 0.944 39 E HN 0.323 nan 8.360 nan 0.000 0.492 40 G N 1.741 110.625 108.800 0.140 0.000 2.176 40 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.252 40 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.252 40 G C 0.352 175.319 174.900 0.111 0.000 1.024 40 G CA 0.831 45.999 45.100 0.113 0.000 0.755 40 G HN 0.372 nan 8.290 nan 0.000 0.507 41 T N -2.584 112.077 114.554 0.179 0.000 2.893 41 T HA 0.800 5.150 4.350 -0.000 0.000 0.291 41 T C -0.669 174.110 174.700 0.133 0.000 1.028 41 T CA 0.110 62.294 62.100 0.140 0.000 0.995 41 T CB 2.556 71.584 68.868 0.267 0.000 1.051 41 T HN 1.369 nan 8.240 nan 0.000 0.470 42 Q N -0.036 119.775 119.800 0.018 0.000 2.527 42 Q HA 0.626 4.966 4.340 -0.000 0.000 0.280 42 Q C -1.530 174.520 176.000 0.082 0.000 0.977 42 Q CA -1.168 54.598 55.803 -0.061 0.000 0.837 42 Q CB 1.600 30.082 28.738 -0.426 0.000 1.454 42 Q HN 0.859 nan 8.270 nan 0.000 0.387 43 T N -1.375 113.242 114.554 0.105 0.000 2.916 43 T HA 0.961 5.311 4.350 -0.000 0.000 0.292 43 T C -0.683 174.052 174.700 0.058 0.000 1.055 43 T CA -0.319 61.870 62.100 0.149 0.000 1.009 43 T CB 1.951 70.919 68.868 0.167 0.000 1.118 43 T HN 1.038 nan 8.240 nan 0.000 0.497 44 A N 1.263 124.143 122.820 0.100 0.000 2.572 44 A HA 0.845 5.165 4.320 -0.000 0.000 0.295 44 A C -1.206 176.423 177.584 0.074 0.000 1.072 44 A CA -1.121 50.940 52.037 0.040 0.000 0.691 44 A CB 1.608 20.733 19.000 0.208 0.000 1.291 44 A HN 0.679 nan 8.150 nan 0.000 0.404 45 R N 0.853 121.370 120.500 0.027 0.000 2.343 45 R HA 0.673 5.013 4.340 -0.000 0.000 0.320 45 R C -0.999 175.354 176.300 0.089 0.000 0.956 45 R CA -0.462 55.663 56.100 0.041 0.000 0.836 45 R CB 1.021 31.326 30.300 0.007 0.000 1.151 45 R HN 0.489 nan 8.270 nan 0.000 0.450 46 L N 3.428 124.719 121.223 0.112 0.000 2.334 46 L HA 0.602 4.941 4.340 -0.000 0.000 0.276 46 L C -0.027 176.906 176.870 0.105 0.000 1.014 46 L CA -0.662 54.291 54.840 0.188 0.000 0.815 46 L CB 1.445 43.729 42.059 0.375 0.000 1.268 46 L HN 0.621 nan 8.230 nan 0.000 0.428 47 K N 1.125 121.618 120.400 0.155 0.000 2.464 47 K HA 0.647 4.967 4.320 -0.000 0.000 0.253 47 K C -1.265 175.448 176.600 0.187 0.000 0.933 47 K CA -0.809 55.547 56.287 0.114 0.000 0.801 47 K CB 2.261 34.808 32.500 0.078 0.000 1.271 47 K HN 0.136 nan 8.250 nan 0.000 0.430 48 V N 2.946 122.965 119.914 0.174 0.000 2.439 48 V HA 0.008 4.128 4.120 -0.000 0.000 0.271 48 V C 1.374 177.568 176.094 0.166 0.000 1.040 48 V CA 0.334 62.759 62.300 0.209 0.000 1.002 48 V CB 0.506 32.444 31.823 0.192 0.000 1.000 48 V HN 1.093 nan 8.190 nan 0.000 0.477 49 T N 1.378 116.042 114.554 0.183 0.000 3.014 49 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 49 T C 0.440 175.226 174.700 0.143 0.000 1.060 49 T CA -0.015 62.175 62.100 0.151 0.000 1.040 49 T CB 0.272 69.240 68.868 0.166 0.000 0.971 49 T HN 0.491 nan 8.240 nan 0.000 0.497 50 K N -0.481 120.021 120.400 0.170 0.000 2.523 50 K HA 0.516 4.836 4.320 -0.000 0.000 0.257 50 K C 0.516 177.232 176.600 0.194 0.000 0.932 50 K CA -0.020 56.356 56.287 0.149 0.000 0.812 50 K CB 1.300 33.873 32.500 0.122 0.000 1.326 50 K HN 0.165 nan 8.250 nan 0.000 0.433 51 G N 1.453 110.348 108.800 0.159 0.000 2.176 51 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.253 51 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.253 51 G C 0.327 175.415 174.900 0.313 0.000 0.979 51 G CA -0.047 45.175 45.100 0.204 0.000 0.641 51 G HN 0.908 nan 8.290 nan 0.000 0.530 52 G N 0.505 109.428 108.800 0.205 0.000 2.507 52 G HA2 0.648 4.608 3.960 -0.000 0.000 0.271 52 G HA3 0.648 4.608 3.960 -0.000 0.000 0.271 52 G C -1.131 173.832 174.900 0.104 0.000 1.189 52 G CA -0.249 44.935 45.100 0.141 0.000 0.859 52 G HN 0.343 nan 8.290 nan 0.000 0.542 53 P HA 0.236 nan 4.420 nan 0.000 0.275 53 P C -0.120 177.111 177.300 -0.115 0.000 1.228 53 P CA -0.416 62.676 63.100 -0.013 0.000 0.786 53 P CB 1.155 32.838 31.700 -0.028 0.000 0.927 54 L N 3.975 125.042 121.223 -0.259 0.000 2.416 54 L HA 0.135 4.474 4.340 -0.000 0.000 0.272 54 L C -1.334 175.130 176.870 -0.677 0.000 1.161 54 L CA -1.425 53.011 54.840 -0.673 0.000 0.845 54 L CB 0.213 41.605 42.059 -1.112 0.000 1.119 54 L HN 0.301 nan 8.230 nan 0.000 0.464 55 P HA 0.115 nan 4.420 nan 0.000 0.254 55 P C -0.812 176.357 177.300 -0.218 0.000 1.494 55 P CA 0.190 63.068 63.100 -0.370 0.000 0.961 55 P CB -0.197 31.350 31.700 -0.256 0.000 1.493 56 F N -2.700 117.069 119.950 -0.302 0.000 2.664 56 F HA 0.818 5.345 4.527 -0.000 0.000 0.317 56 F C -0.511 175.088 175.800 -0.336 0.000 1.108 56 F CA -2.471 55.333 58.000 -0.326 0.000 0.957 56 F CB 0.417 39.190 39.000 -0.378 0.000 1.365 56 F HN -0.233 nan 8.300 nan 0.000 0.475 57 A N 2.647 125.376 122.820 -0.150 0.000 2.548 57 A HA -0.003 4.317 4.320 -0.000 0.000 0.247 57 A C 0.802 178.289 177.584 -0.161 0.000 1.067 57 A CA -0.099 51.792 52.037 -0.244 0.000 0.757 57 A CB -0.382 18.461 19.000 -0.261 0.000 0.996 57 A HN 1.079 nan 8.150 nan 0.000 0.504 58 W N 2.780 123.797 121.300 -0.473 0.000 2.350 58 W HA -0.168 4.492 4.660 -0.000 0.000 0.289 58 W C 0.302 176.771 176.519 -0.084 0.000 1.215 58 W CA 2.006 59.171 57.345 -0.300 0.000 1.236 58 W CB -0.069 29.154 29.460 -0.396 0.000 1.130 58 W HN 0.830 nan 8.180 nan 0.000 0.541 59 D N 1.167 121.551 120.400 -0.028 0.000 2.265 59 D HA -0.200 4.440 4.640 -0.000 0.000 0.208 59 D C 1.979 178.401 176.300 0.203 0.000 0.977 59 D CA 1.899 55.936 54.000 0.061 0.000 0.871 59 D CB -0.496 40.188 40.800 -0.193 0.000 0.925 59 D HN 0.502 nan 8.370 nan 0.000 0.485 60 I N -2.469 118.137 120.570 0.061 0.000 3.111 60 I HA -0.046 4.124 4.170 -0.000 0.000 0.272 60 I C 1.759 177.944 176.117 0.112 0.000 1.268 60 I CA 0.607 62.034 61.300 0.212 0.000 1.467 60 I CB -0.175 37.809 38.000 -0.027 0.000 1.087 60 I HN -0.118 nan 8.210 nan 0.000 0.467 61 L N 0.970 122.105 121.223 -0.147 0.000 2.408 61 L HA 0.055 4.395 4.340 -0.000 0.000 0.215 61 L C 2.827 179.555 176.870 -0.236 0.000 1.081 61 L CA 0.871 55.545 54.840 -0.275 0.000 0.840 61 L CB -0.458 41.213 42.059 -0.647 0.000 1.002 61 L HN 0.360 nan 8.230 nan 0.000 0.468 62 S N 0.547 116.125 115.700 -0.204 0.000 2.382 62 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 62 S C -0.695 173.953 174.600 0.080 0.000 1.027 62 S CA 0.749 58.979 58.200 0.049 0.000 0.991 62 S CB -1.656 61.731 63.200 0.312 0.000 0.823 62 S HN 0.234 nan 8.310 nan 0.000 0.469 63 P HA 0.099 nan 4.420 nan 0.000 0.242 63 P C 0.750 178.032 177.300 -0.029 0.000 1.197 63 P CA 0.611 63.645 63.100 -0.110 0.000 0.765 63 P CB -0.054 31.457 31.700 -0.316 0.000 0.936 64 Q N -1.141 118.715 119.800 0.094 0.000 2.360 64 Q HA 0.195 4.535 4.340 -0.000 0.000 0.202 64 Q C 1.022 177.156 176.000 0.224 0.000 0.915 64 Q CA 0.041 56.011 55.803 0.279 0.000 0.943 64 Q CB 0.177 29.055 28.738 0.234 0.000 1.064 64 Q HN 0.354 nan 8.270 nan 0.000 0.511 70 K N 0.838 121.242 120.400 0.007 0.000 2.525 70 K HA 0.195 4.514 4.320 -0.000 0.000 0.192 70 K C 1.886 178.467 176.600 -0.032 0.000 1.029 70 K CA 0.735 56.991 56.287 -0.052 0.000 1.029 70 K CB 0.028 32.410 32.500 -0.196 0.000 0.814 70 K HN 0.594 nan 8.250 nan 0.000 0.503 71 A N 0.419 123.242 122.820 0.005 0.000 2.121 71 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 71 A C 0.544 177.939 177.584 -0.315 0.000 1.154 71 A CA 0.882 52.785 52.037 -0.223 0.000 0.679 71 A CB -0.382 18.162 19.000 -0.759 0.000 0.795 71 A HN 0.228 nan 8.150 nan 0.000 0.458 72 Y N -0.081 120.138 120.300 -0.135 0.000 2.845 72 Y HA 0.454 5.004 4.550 -0.000 0.000 0.385 72 Y C -0.316 175.549 175.900 -0.059 0.000 1.133 72 Y CA -0.501 57.550 58.100 -0.080 0.000 1.660 72 Y CB 0.111 38.553 38.460 -0.031 0.000 1.683 72 Y HN -0.055 nan 8.280 nan 0.000 0.503 73 V N 1.383 121.334 119.914 0.060 0.000 2.483 73 V HA 0.233 4.353 4.120 -0.000 0.000 0.297 73 V C -0.082 176.064 176.094 0.087 0.000 1.027 73 V CA -1.694 60.635 62.300 0.048 0.000 0.855 73 V CB 1.910 33.765 31.823 0.054 0.000 0.995 73 V HN 0.314 nan 8.190 nan 0.000 0.424 74 K N 3.627 124.039 120.400 0.019 0.000 2.416 74 K HA 0.251 4.571 4.320 -0.000 0.000 0.283 74 K C -0.850 175.712 176.600 -0.063 0.000 1.037 74 K CA 0.119 56.433 56.287 0.044 0.000 0.995 74 K CB 0.199 32.722 32.500 0.038 0.000 0.938 74 K HN 0.782 nan 8.250 nan 0.000 0.475 75 H N 3.541 122.602 119.070 -0.014 0.000 2.637 75 H HA 0.358 4.914 4.556 -0.000 0.000 0.363 75 H C -2.088 173.203 175.328 -0.062 0.000 1.131 75 H CA -1.580 54.422 56.048 -0.076 0.000 1.183 75 H CB 1.397 31.087 29.762 -0.119 0.000 1.637 75 H HN 0.619 nan 8.280 nan 0.000 0.531 76 P HA 0.121 nan 4.420 nan 0.000 0.274 76 P C 0.232 177.534 177.300 0.003 0.000 1.246 76 P CA -0.394 62.694 63.100 -0.019 0.000 0.795 76 P CB 1.093 32.739 31.700 -0.091 0.000 1.006 77 A N 1.480 124.309 122.820 0.014 0.000 2.019 77 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 77 A C 1.407 178.996 177.584 0.009 0.000 1.164 77 A CA 1.759 53.806 52.037 0.017 0.000 0.644 77 A CB -1.030 17.981 19.000 0.019 0.000 0.805 77 A HN 0.684 nan 8.150 nan 0.000 0.449 78 D N -0.829 119.580 120.400 0.015 0.000 2.328 78 D HA 0.123 4.763 4.640 -0.000 0.000 0.221 78 D C 0.195 176.506 176.300 0.019 0.000 1.072 78 D CA 0.017 54.040 54.000 0.039 0.000 0.850 78 D CB -0.241 40.620 40.800 0.101 0.000 0.922 78 D HN 0.434 nan 8.370 nan 0.000 0.516 79 I N 1.166 121.700 120.570 -0.062 0.000 2.410 79 I HA 0.258 4.428 4.170 -0.000 0.000 0.286 79 I C -2.496 173.528 176.117 -0.154 0.000 1.009 79 I CA -2.398 58.810 61.300 -0.154 0.000 1.111 79 I CB 2.059 39.832 38.000 -0.377 0.000 1.262 79 I HN -0.407 nan 8.210 nan 0.000 0.443 80 P HA -0.046 nan 4.420 nan 0.000 0.264 80 P C -0.509 176.657 177.300 -0.224 0.000 1.193 80 P CA 0.013 63.047 63.100 -0.111 0.000 0.763 80 P CB 0.474 32.148 31.700 -0.044 0.000 0.810 81 D N 2.756 122.991 120.400 -0.276 0.000 2.631 81 D HA -0.006 4.634 4.640 -0.000 0.000 0.227 81 D C 0.900 177.047 176.300 -0.255 0.000 1.146 81 D CA -0.432 53.248 54.000 -0.533 0.000 1.009 81 D CB -0.454 40.059 40.800 -0.478 0.000 1.057 81 D HN 0.312 nan 8.370 nan 0.000 0.509 82 Y N 2.360 122.478 120.300 -0.303 0.000 2.139 82 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 82 Y C 1.592 177.346 175.900 -0.243 0.000 1.179 82 Y CA 1.833 59.806 58.100 -0.212 0.000 1.161 82 Y CB -0.027 38.328 38.460 -0.175 0.000 0.970 82 Y HN 0.345 nan 8.280 nan 0.000 0.511 83 L N -0.420 120.597 121.223 -0.343 0.000 2.179 83 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 83 L C 2.431 179.199 176.870 -0.169 0.000 1.096 83 L CA 1.233 55.738 54.840 -0.559 0.000 0.779 83 L CB -0.492 41.085 42.059 -0.803 0.000 0.922 83 L HN 0.095 nan 8.230 nan 0.000 0.443 84 K N 0.382 120.735 120.400 -0.078 0.000 2.097 84 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 84 K C 2.088 178.781 176.600 0.154 0.000 1.050 84 K CA 1.075 57.436 56.287 0.123 0.000 0.938 84 K CB -0.126 32.361 32.500 -0.023 0.000 0.718 84 K HN 0.247 nan 8.250 nan 0.000 0.442 85 L N 1.084 122.293 121.223 -0.023 0.000 2.191 85 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 85 L C 2.489 179.318 176.870 -0.068 0.000 1.103 85 L CA 1.162 55.984 54.840 -0.030 0.000 0.769 85 L CB -0.502 41.519 42.059 -0.064 0.000 0.908 85 L HN 0.247 nan 8.230 nan 0.000 0.438 86 S N -0.620 114.960 115.700 -0.201 0.000 2.474 86 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 86 S C 0.699 175.122 174.600 -0.296 0.000 0.997 86 S CA 0.095 58.105 58.200 -0.316 0.000 0.949 86 S CB -0.526 62.385 63.200 -0.482 0.000 0.766 86 S HN 0.137 nan 8.310 nan 0.000 0.517 87 F N 2.607 122.598 119.950 0.068 0.000 2.380 87 F HA 0.377 4.904 4.527 -0.000 0.000 0.325 87 F C -0.819 175.017 175.800 0.059 0.000 1.136 87 F CA -2.126 55.940 58.000 0.109 0.000 1.171 87 F CB 0.588 39.700 39.000 0.186 0.000 1.230 87 F HN -0.056 nan 8.300 nan 0.000 0.554 88 P HA -0.075 nan 4.420 nan 0.000 0.229 88 P C 0.593 178.032 177.300 0.232 0.000 1.160 88 P CA 1.134 64.422 63.100 0.313 0.000 0.777 88 P CB 0.215 32.010 31.700 0.158 0.000 0.814 89 E N 0.367 120.605 120.200 0.062 0.000 2.031 89 E HA 0.108 4.458 4.350 -0.000 0.000 0.193 89 E C 1.480 178.025 176.600 -0.090 0.000 0.994 89 E CA 1.535 57.934 56.400 -0.003 0.000 0.800 89 E CB -0.729 28.950 29.700 -0.036 0.000 0.752 89 E HN 0.349 nan 8.360 nan 0.000 0.447 90 G N -0.582 108.005 108.800 -0.355 0.000 2.416 90 G HA2 0.021 3.981 3.960 -0.000 0.000 0.203 90 G HA3 0.021 3.981 3.960 -0.000 0.000 0.203 90 G C -0.816 173.916 174.900 -0.280 0.000 1.227 90 G CA -0.533 44.149 45.100 -0.697 0.000 1.041 90 G HN 0.439 nan 8.290 nan 0.000 0.546 91 F N -1.694 118.072 119.950 -0.307 0.000 2.741 91 F HA 0.915 5.442 4.527 -0.000 0.000 0.313 91 F C -0.803 174.990 175.800 -0.012 0.000 1.153 91 F CA -1.250 56.661 58.000 -0.148 0.000 0.931 91 F CB 1.576 40.483 39.000 -0.155 0.000 1.335 91 F HN 0.655 nan 8.300 nan 0.000 0.460 92 K N 1.488 121.998 120.400 0.184 0.000 2.328 92 K HA 0.529 4.849 4.320 -0.000 0.000 0.246 92 K C -1.742 175.040 176.600 0.304 0.000 0.955 92 K CA -0.806 55.506 56.287 0.042 0.000 0.817 92 K CB 2.188 34.673 32.500 -0.025 0.000 1.208 92 K HN 0.778 nan 8.250 nan 0.000 0.432 93 W N 1.144 122.454 121.300 0.018 0.000 3.031 93 W HA 0.632 5.292 4.660 -0.000 0.000 0.337 93 W C -1.306 175.132 176.519 -0.136 0.000 1.187 93 W CA -0.699 56.613 57.345 -0.055 0.000 1.166 93 W CB 1.083 30.515 29.460 -0.045 0.000 1.437 93 W HN 0.619 nan 8.180 nan 0.000 0.551 94 E N 1.875 122.154 120.200 0.132 0.000 2.308 94 E HA 0.513 4.862 4.350 -0.000 0.000 0.275 94 E C -1.611 175.031 176.600 0.070 0.000 0.890 94 E CA -0.699 55.714 56.400 0.021 0.000 0.754 94 E CB 3.195 32.870 29.700 -0.041 0.000 1.207 94 E HN 0.554 nan 8.360 nan 0.000 0.426 95 R N 2.978 123.536 120.500 0.097 0.000 2.725 95 R HA 0.630 4.970 4.340 -0.000 0.000 0.277 95 R C -2.039 174.280 176.300 0.031 0.000 0.987 95 R CA -0.742 55.405 56.100 0.078 0.000 0.901 95 R CB 2.206 32.647 30.300 0.235 0.000 1.207 95 R HN 0.314 nan 8.270 nan 0.000 0.463 96 V N 5.256 125.164 119.914 -0.010 0.000 2.656 96 V HA 0.557 4.677 4.120 -0.000 0.000 0.307 96 V C -1.017 175.046 176.094 -0.052 0.000 1.051 96 V CA -0.738 61.554 62.300 -0.014 0.000 0.893 96 V CB 2.010 33.818 31.823 -0.025 0.000 0.999 96 V HN 0.830 nan 8.190 nan 0.000 0.426 97 M N 6.569 126.142 119.600 -0.045 0.000 2.167 97 M HA 0.540 5.020 4.480 -0.000 0.000 0.333 97 M C -0.682 175.510 176.300 -0.180 0.000 1.030 97 M CA -0.327 54.867 55.300 -0.178 0.000 0.963 97 M CB 1.494 33.971 32.600 -0.206 0.000 1.589 97 M HN 0.529 nan 8.290 nan 0.000 0.431 98 N N 3.491 122.043 118.700 -0.248 0.000 2.501 98 N HA 0.394 5.134 4.740 -0.000 0.000 0.245 98 N C -1.389 173.978 175.510 -0.238 0.000 0.974 98 N CA -0.102 52.853 53.050 -0.158 0.000 0.941 98 N CB 1.009 39.431 38.487 -0.108 0.000 1.122 98 N HN 0.424 nan 8.380 nan 0.000 0.507 99 F N 1.004 120.895 119.950 -0.098 0.000 2.389 99 F HA 0.088 4.615 4.527 -0.000 0.000 0.337 99 F C 2.156 177.863 175.800 -0.155 0.000 1.112 99 F CA -0.580 57.325 58.000 -0.159 0.000 1.192 99 F CB 0.992 39.942 39.000 -0.085 0.000 1.185 99 F HN 0.480 nan 8.300 nan 0.000 0.552 100 E N 0.007 120.182 120.200 -0.041 0.000 2.267 100 E HA -0.230 4.119 4.350 -0.000 0.000 0.197 100 E C 0.401 177.048 176.600 0.078 0.000 0.998 100 E CA 1.577 57.974 56.400 -0.004 0.000 0.830 100 E CB -0.407 29.280 29.700 -0.021 0.000 0.751 100 E HN 0.688 nan 8.360 nan 0.000 0.491 101 D N -0.782 119.721 120.400 0.172 0.000 2.388 101 D HA 0.167 4.807 4.640 -0.000 0.000 0.221 101 D C 1.201 177.545 176.300 0.073 0.000 1.133 101 D CA 0.236 54.332 54.000 0.160 0.000 0.831 101 D CB 0.629 41.580 40.800 0.252 0.000 0.962 101 D HN 0.327 nan 8.370 nan 0.000 0.502 102 G N -0.769 108.047 108.800 0.027 0.000 2.218 102 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 102 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 102 G C 0.702 175.499 174.900 -0.170 0.000 0.994 102 G CA -0.194 44.877 45.100 -0.049 0.000 0.637 102 G HN 0.752 nan 8.290 nan 0.000 0.505 103 G N -0.527 108.092 108.800 -0.302 0.000 2.491 103 G HA2 0.584 4.544 3.960 -0.000 0.000 0.242 103 G HA3 0.584 4.544 3.960 -0.000 0.000 0.242 103 G C -0.210 174.419 174.900 -0.452 0.000 1.266 103 G CA 0.622 45.122 45.100 -1.000 0.000 0.844 103 G HN 1.383 nan 8.290 nan 0.000 0.571 104 V N 2.275 121.921 119.914 -0.448 0.000 2.760 104 V HA 0.678 4.798 4.120 -0.000 0.000 0.309 104 V C -0.934 175.246 176.094 0.143 0.000 1.077 104 V CA -0.630 61.652 62.300 -0.031 0.000 0.910 104 V CB 2.203 33.996 31.823 -0.050 0.000 1.008 104 V HN 0.592 nan 8.190 nan 0.000 0.424 105 V N 5.534 125.611 119.914 0.271 0.000 2.531 105 V HA 0.684 4.803 4.120 -0.000 0.000 0.301 105 V C 0.089 176.264 176.094 0.136 0.000 1.034 105 V CA -0.076 62.382 62.300 0.263 0.000 0.865 105 V CB 2.253 34.309 31.823 0.387 0.000 0.995 105 V HN 1.081 nan 8.190 nan 0.000 0.424 106 T N 1.964 116.569 114.554 0.085 0.000 2.885 106 T HA 0.880 5.230 4.350 -0.000 0.000 0.285 106 T C -0.817 173.896 174.700 0.022 0.000 1.019 106 T CA -0.741 61.384 62.100 0.041 0.000 1.010 106 T CB 1.927 70.800 68.868 0.008 0.000 1.022 106 T HN 0.362 nan 8.240 nan 0.000 0.466 107 V N 2.086 121.997 119.914 -0.005 0.000 2.841 107 V HA 0.793 4.913 4.120 -0.000 0.000 0.310 107 V C 0.025 175.993 176.094 -0.210 0.000 1.090 107 V CA -0.908 61.335 62.300 -0.096 0.000 0.930 107 V CB 2.202 33.998 31.823 -0.044 0.000 1.014 107 V HN 1.313 nan 8.190 nan 0.000 0.425 108 T N 0.829 115.198 114.554 -0.308 0.000 2.876 108 T HA 0.776 5.126 4.350 -0.000 0.000 0.289 108 T C -1.026 173.328 174.700 -0.577 0.000 1.014 108 T CA -0.700 61.169 62.100 -0.385 0.000 0.986 108 T CB 2.374 71.106 68.868 -0.226 0.000 1.021 108 T HN 0.639 nan 8.240 nan 0.000 0.458 109 Q N 1.354 120.693 119.800 -0.769 0.000 2.340 109 Q HA 0.300 4.639 4.340 -0.000 0.000 0.276 109 Q C -2.098 173.567 176.000 -0.559 0.000 1.048 109 Q CA -0.458 54.840 55.803 -0.842 0.000 0.832 109 Q CB 2.848 30.528 28.738 -1.763 0.000 1.373 109 Q HN 0.943 nan 8.270 nan 0.000 0.409 110 D N 1.296 121.484 120.400 -0.354 0.000 2.278 110 D HA 0.457 5.097 4.640 -0.000 0.000 0.245 110 D C -1.234 174.958 176.300 -0.179 0.000 1.052 110 D CA -0.098 53.762 54.000 -0.233 0.000 0.834 110 D CB 1.513 42.240 40.800 -0.121 0.000 1.194 110 D HN 0.365 nan 8.370 nan 0.000 0.481 111 S N 1.296 116.834 115.700 -0.270 0.000 2.502 111 S HA 0.629 5.099 4.470 -0.000 0.000 0.304 111 S C -0.543 174.125 174.600 0.114 0.000 1.097 111 S CA -0.669 57.495 58.200 -0.061 0.000 1.045 111 S CB 1.673 64.571 63.200 -0.502 0.000 1.019 111 S HN 0.589 nan 8.310 nan 0.000 0.481 112 S N 1.917 117.844 115.700 0.379 0.000 2.705 112 S HA 0.806 5.276 4.470 -0.000 0.000 0.280 112 S C -1.761 173.160 174.600 0.535 0.000 1.174 112 S CA -0.903 57.541 58.200 0.406 0.000 0.823 112 S CB 1.287 64.595 63.200 0.179 0.000 1.162 112 S HN 0.562 nan 8.310 nan 0.000 0.487 113 L N 1.096 122.565 121.223 0.410 0.000 2.376 113 L HA 0.650 4.990 4.340 -0.000 0.000 0.275 113 L C -1.351 175.572 176.870 0.089 0.000 0.987 113 L CA -0.422 54.530 54.840 0.186 0.000 0.828 113 L CB 0.903 43.037 42.059 0.125 0.000 1.249 113 L HN 0.933 nan 8.230 nan 0.000 0.409 114 Q N 3.993 123.809 119.800 0.027 0.000 2.323 114 Q HA 0.463 4.803 4.340 -0.000 0.000 0.271 114 Q C -1.030 174.959 176.000 -0.019 0.000 1.048 114 Q CA -0.744 55.068 55.803 0.015 0.000 0.792 114 Q CB 2.098 30.854 28.738 0.031 0.000 1.280 114 Q HN 0.686 nan 8.270 nan 0.000 0.441 115 D N 1.425 121.815 120.400 -0.017 0.000 2.708 115 D HA -0.201 4.439 4.640 -0.000 0.000 0.236 115 D C 0.752 177.023 176.300 -0.048 0.000 1.146 115 D CA 1.717 55.703 54.000 -0.023 0.000 0.662 115 D CB -1.252 39.541 40.800 -0.010 0.000 1.059 115 D HN 1.149 nan 8.370 nan 0.000 0.428 116 G N -0.405 108.347 108.800 -0.081 0.000 2.155 116 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 116 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 116 G C 0.011 174.787 174.900 -0.207 0.000 0.983 116 G CA 0.760 45.783 45.100 -0.129 0.000 0.676 116 G HN 0.533 nan 8.290 nan 0.000 0.528 117 E N -1.032 119.045 120.200 -0.205 0.000 2.293 117 E HA 0.556 4.906 4.350 -0.000 0.000 0.270 117 E C -0.450 176.011 176.600 -0.231 0.000 0.879 117 E CA -1.044 55.223 56.400 -0.221 0.000 0.756 117 E CB 1.353 31.005 29.700 -0.080 0.000 1.208 117 E HN 0.130 nan 8.360 nan 0.000 0.428 118 F N 1.919 121.800 119.950 -0.117 0.000 2.471 118 F HA 0.160 4.687 4.527 -0.000 0.000 0.353 118 F C 0.581 176.247 175.800 -0.223 0.000 1.113 118 F CA -0.221 57.661 58.000 -0.197 0.000 1.262 118 F CB 0.546 39.354 39.000 -0.321 0.000 1.146 118 F HN 0.148 nan 8.300 nan 0.000 0.578 119 I N 3.868 124.474 120.570 0.060 0.000 2.418 119 I HA 0.243 4.413 4.170 -0.000 0.000 0.287 119 I C -0.999 175.216 176.117 0.164 0.000 1.008 119 I CA -0.927 60.403 61.300 0.049 0.000 1.104 119 I CB 1.167 39.227 38.000 0.099 0.000 1.264 119 I HN 0.387 nan 8.210 nan 0.000 0.438 120 Y N 3.461 123.845 120.300 0.140 0.000 2.364 120 Y HA 0.452 5.002 4.550 -0.000 0.000 0.340 120 Y C 0.259 176.196 175.900 0.062 0.000 0.975 120 Y CA -1.428 56.703 58.100 0.053 0.000 1.089 120 Y CB 1.932 40.401 38.460 0.016 0.000 1.192 120 Y HN 0.257 nan 8.280 nan 0.000 0.454 121 K N 2.464 122.957 120.400 0.155 0.000 2.502 121 K HA 0.736 5.056 4.320 -0.000 0.000 0.254 121 K C -1.116 175.456 176.600 -0.046 0.000 0.947 121 K CA -0.761 55.581 56.287 0.092 0.000 0.834 121 K CB 1.760 34.300 32.500 0.067 0.000 1.112 121 K HN 0.462 nan 8.250 nan 0.000 0.427 122 V N 2.048 121.931 119.914 -0.053 0.000 2.628 122 V HA 0.579 4.699 4.120 -0.000 0.000 0.306 122 V C -0.363 175.644 176.094 -0.146 0.000 1.045 122 V CA -1.177 61.020 62.300 -0.173 0.000 0.905 122 V CB 1.844 33.595 31.823 -0.121 0.000 0.997 122 V HN 0.712 nan 8.190 nan 0.000 0.436 123 K N 2.868 123.154 120.400 -0.190 0.000 2.450 123 K HA 0.752 5.072 4.320 -0.000 0.000 0.257 123 K C -1.526 174.993 176.600 -0.136 0.000 0.953 123 K CA -0.593 55.600 56.287 -0.156 0.000 0.844 123 K CB 2.388 34.804 32.500 -0.141 0.000 1.103 123 K HN 0.482 nan 8.250 nan 0.000 0.429 124 V N 3.488 123.345 119.914 -0.095 0.000 2.540 124 V HA 0.493 4.613 4.120 -0.000 0.000 0.302 124 V C -0.383 175.711 176.094 -0.001 0.000 1.035 124 V CA -0.974 61.321 62.300 -0.008 0.000 0.873 124 V CB 1.622 33.516 31.823 0.117 0.000 0.992 124 V HN 0.641 nan 8.190 nan 0.000 0.428 125 R N 3.017 123.531 120.500 0.023 0.000 2.473 125 R HA 0.636 4.976 4.340 -0.000 0.000 0.303 125 R C -0.063 176.282 176.300 0.075 0.000 1.002 125 R CA -0.319 55.798 56.100 0.029 0.000 0.884 125 R CB 2.054 32.355 30.300 0.001 0.000 1.173 125 R HN 0.912 nan 8.270 nan 0.000 0.464 126 G N 0.797 109.651 108.800 0.091 0.000 2.448 126 G HA2 0.681 4.641 3.960 -0.000 0.000 0.324 126 G HA3 0.681 4.641 3.960 -0.000 0.000 0.324 126 G C -0.595 174.402 174.900 0.162 0.000 1.203 126 G CA -0.356 44.858 45.100 0.190 0.000 0.954 126 G HN 0.492 nan 8.290 nan 0.000 0.480 127 T N -1.706 112.926 114.554 0.131 0.000 2.802 127 T HA 0.474 4.824 4.350 -0.000 0.000 0.311 127 T C 0.095 174.734 174.700 -0.101 0.000 1.405 127 T CA -0.570 61.563 62.100 0.055 0.000 1.016 127 T CB 1.644 70.520 68.868 0.014 0.000 1.352 127 T HN 0.936 nan 8.240 nan 0.000 0.498 128 N N -0.953 117.716 118.700 -0.052 0.000 2.782 128 N HA -0.146 4.594 4.740 -0.000 0.000 0.251 128 N C -1.104 174.288 175.510 -0.197 0.000 1.101 128 N CA 0.424 53.407 53.050 -0.112 0.000 0.764 128 N CB -1.824 36.578 38.487 -0.142 0.000 1.122 128 N HN 0.654 nan 8.380 nan 0.000 0.561 129 F N 0.864 120.803 119.950 -0.018 0.000 2.467 129 F HA 0.322 4.849 4.527 -0.000 0.000 0.362 129 F C -1.298 174.487 175.800 -0.024 0.000 1.090 129 F CA -1.596 56.383 58.000 -0.035 0.000 1.202 129 F CB 0.604 39.547 39.000 -0.096 0.000 1.113 129 F HN -0.046 nan 8.300 nan 0.000 0.541 130 P HA -0.037 nan 4.420 nan 0.000 0.265 130 P C 0.446 177.783 177.300 0.062 0.000 1.187 130 P CA 0.228 63.373 63.100 0.074 0.000 0.766 130 P CB 0.705 32.440 31.700 0.058 0.000 0.820 131 S N 0.539 116.264 115.700 0.041 0.000 2.423 131 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 131 S C 1.066 175.668 174.600 0.002 0.000 1.014 131 S CA 1.204 59.420 58.200 0.026 0.000 0.965 131 S CB -0.577 62.637 63.200 0.023 0.000 0.785 131 S HN 0.359 nan 8.310 nan 0.000 0.495 132 D N 1.723 122.123 120.400 -0.001 0.000 2.339 132 D HA 0.319 4.959 4.640 -0.000 0.000 0.217 132 D C 0.899 177.177 176.300 -0.037 0.000 1.050 132 D CA 0.226 54.216 54.000 -0.017 0.000 0.856 132 D CB 0.078 40.873 40.800 -0.008 0.000 0.922 132 D HN 0.525 nan 8.370 nan 0.000 0.518 133 G N 0.657 109.434 108.800 -0.039 0.000 2.528 133 G HA2 0.253 4.213 3.960 -0.000 0.000 0.289 133 G HA3 0.253 4.213 3.960 -0.000 0.000 0.289 133 G C -1.473 173.316 174.900 -0.186 0.000 1.192 133 G CA -0.969 44.078 45.100 -0.088 0.000 0.921 133 G HN -0.105 nan 8.290 nan 0.000 0.512 134 P HA -0.088 nan 4.420 nan 0.000 0.218 134 P C 1.896 178.958 177.300 -0.397 0.000 1.149 134 P CA 0.562 63.423 63.100 -0.399 0.000 0.817 134 P CB 0.159 31.495 31.700 -0.606 0.000 0.785 135 V N -0.182 119.463 119.914 -0.447 0.000 2.323 135 V HA -0.162 3.958 4.120 -0.000 0.000 0.244 135 V C 2.543 178.461 176.094 -0.293 0.000 1.041 135 V CA 1.617 63.659 62.300 -0.430 0.000 1.025 135 V CB -1.048 30.359 31.823 -0.693 0.000 0.656 135 V HN 0.022 nan 8.190 nan 0.000 0.451 136 M N -0.557 118.925 119.600 -0.196 0.000 2.476 136 M HA -0.002 4.478 4.480 -0.000 0.000 0.262 136 M C 1.732 177.971 176.300 -0.103 0.000 1.079 136 M CA 1.156 56.392 55.300 -0.107 0.000 1.104 136 M CB -0.777 31.801 32.600 -0.036 0.000 1.409 136 M HN 0.365 nan 8.290 nan 0.000 0.467 137 Q N 0.332 120.057 119.800 -0.126 0.000 2.247 137 Q HA 0.132 4.472 4.340 -0.000 0.000 0.204 137 Q C -0.214 175.710 176.000 -0.127 0.000 0.872 137 Q CA -0.030 55.709 55.803 -0.108 0.000 0.951 137 Q CB 0.495 29.178 28.738 -0.092 0.000 1.099 137 Q HN 0.426 nan 8.270 nan 0.000 0.501 138 K N 1.045 121.344 120.400 -0.169 0.000 3.372 138 K HA -0.154 4.165 4.320 -0.000 0.000 0.272 138 K C -0.058 176.442 176.600 -0.167 0.000 1.037 138 K CA 0.426 56.598 56.287 -0.192 0.000 0.777 138 K CB -0.747 31.650 32.500 -0.172 0.000 1.347 138 K HN 0.148 nan 8.250 nan 0.000 0.460 139 K N -0.122 120.166 120.400 -0.186 0.000 2.478 139 K HA 0.035 4.354 4.320 -0.000 0.000 0.205 139 K C 0.626 177.122 176.600 -0.174 0.000 1.033 139 K CA 0.225 56.418 56.287 -0.156 0.000 1.091 139 K CB 0.972 33.385 32.500 -0.144 0.000 0.844 139 K HN 0.469 nan 8.250 nan 0.000 0.507 140 T N -1.645 112.783 114.554 -0.211 0.000 2.881 140 T HA 0.511 4.861 4.350 -0.000 0.000 0.278 140 T C 0.574 175.175 174.700 -0.164 0.000 0.982 140 T CA -0.664 61.312 62.100 -0.207 0.000 0.989 140 T CB 1.177 69.882 68.868 -0.272 0.000 1.058 140 T HN 0.027 nan 8.240 nan 0.000 0.529 141 M N 0.926 120.437 119.600 -0.147 0.000 4.045 141 M HA 0.424 4.904 4.480 -0.000 0.000 0.498 141 M C 0.451 176.708 176.300 -0.072 0.000 1.896 141 M CA -0.375 54.875 55.300 -0.084 0.000 0.626 141 M CB 0.827 33.397 32.600 -0.049 0.000 1.458 141 M HN 1.306 nan 8.290 nan 0.000 0.556 142 G N 0.269 108.981 108.800 -0.146 0.000 2.707 142 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 142 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 142 G C -1.488 173.333 174.900 -0.131 0.000 1.315 142 G CA -1.100 43.943 45.100 -0.096 0.000 0.832 142 G HN 0.449 nan 8.290 nan 0.000 0.573 143 W N 1.273 122.636 121.300 0.105 0.000 2.351 143 W HA 0.549 5.209 4.660 -0.000 0.000 0.311 143 W C 0.954 177.523 176.519 0.084 0.000 1.168 143 W CA -0.666 56.738 57.345 0.098 0.000 1.200 143 W CB 0.954 30.465 29.460 0.086 0.000 1.221 143 W HN 0.526 nan 8.180 nan 0.000 0.519 144 E N 1.808 122.207 120.200 0.331 0.000 2.422 144 E HA 0.218 4.568 4.350 -0.000 0.000 0.260 144 E C 0.297 177.025 176.600 0.215 0.000 1.108 144 E CA -0.104 56.434 56.400 0.230 0.000 0.943 144 E CB 0.450 30.270 29.700 0.199 0.000 0.961 144 E HN 0.516 nan 8.360 nan 0.000 0.443 145 A N 2.001 124.905 122.820 0.141 0.000 2.520 145 A HA 0.182 4.501 4.320 -0.000 0.000 0.235 145 A C 0.078 177.698 177.584 0.061 0.000 1.065 145 A CA 0.131 52.221 52.037 0.089 0.000 0.764 145 A CB 0.234 19.275 19.000 0.068 0.000 1.002 145 A HN 0.451 nan 8.150 nan 0.000 0.502 146 S N -0.023 115.682 115.700 0.008 0.000 2.648 146 S HA 0.691 5.161 4.470 -0.000 0.000 0.305 146 S C -0.203 174.369 174.600 -0.048 0.000 1.094 146 S CA -0.496 57.686 58.200 -0.030 0.000 0.983 146 S CB 1.735 64.877 63.200 -0.096 0.000 1.101 146 S HN 0.943 nan 8.310 nan 0.000 0.514 147 S N 1.143 116.810 115.700 -0.056 0.000 2.774 147 S HA 0.296 4.766 4.470 -0.000 0.000 0.297 147 S C -1.071 173.476 174.600 -0.088 0.000 1.143 147 S CA -0.600 57.560 58.200 -0.067 0.000 1.090 147 S CB 0.498 63.673 63.200 -0.042 0.000 1.019 147 S HN 0.681 nan 8.310 nan 0.000 0.482 148 E N 3.212 123.339 120.200 -0.122 0.000 2.194 148 E HA 0.224 4.573 4.350 -0.000 0.000 0.284 148 E C -0.011 176.498 176.600 -0.151 0.000 1.035 148 E CA -0.538 55.781 56.400 -0.136 0.000 0.836 148 E CB 0.637 30.234 29.700 -0.171 0.000 1.070 148 E HN 0.565 nan 8.360 nan 0.000 0.401 149 R N 5.582 126.029 120.500 -0.089 0.000 2.242 149 R HA 0.139 4.479 4.340 -0.000 0.000 0.334 149 R C -0.515 175.775 176.300 -0.016 0.000 1.071 149 R CA -0.392 55.677 56.100 -0.052 0.000 0.922 149 R CB 0.354 30.653 30.300 -0.002 0.000 1.023 149 R HN 0.484 nan 8.270 nan 0.000 0.458 150 M N 5.691 125.179 119.600 -0.187 0.000 2.423 150 M HA 0.325 4.805 4.480 -0.000 0.000 0.335 150 M C -0.837 175.472 176.300 0.014 0.000 1.177 150 M CA -0.655 54.471 55.300 -0.290 0.000 1.038 150 M CB 1.096 33.151 32.600 -0.908 0.000 1.641 150 M HN 0.608 nan 8.290 nan 0.000 0.455 151 Y N -0.223 120.002 120.300 -0.124 0.000 2.573 151 Y HA 0.677 5.226 4.550 -0.000 0.000 0.328 151 Y C -3.237 172.628 175.900 -0.057 0.000 1.170 151 Y CA -2.059 56.007 58.100 -0.057 0.000 1.078 151 Y CB 0.725 39.157 38.460 -0.048 0.000 1.341 151 Y HN 0.471 nan 8.280 nan 0.000 0.459 152 P HA 0.292 nan 4.420 nan 0.000 0.279 152 P C -1.200 176.103 177.300 0.005 0.000 1.239 152 P CA 0.075 63.125 63.100 -0.083 0.000 0.789 152 P CB 2.346 34.012 31.700 -0.058 0.000 0.933 153 E N 1.567 121.733 120.200 -0.058 0.000 2.347 153 E HA 0.154 4.503 4.350 -0.000 0.000 0.285 153 E C -0.850 175.741 176.600 -0.015 0.000 0.925 153 E CA -0.445 55.965 56.400 0.017 0.000 0.779 153 E CB 0.816 30.567 29.700 0.086 0.000 1.233 153 E HN 0.334 nan 8.360 nan 0.000 0.414 154 D N 2.939 123.341 120.400 0.004 0.000 2.911 154 D HA -0.222 4.418 4.640 -0.000 0.000 0.227 154 D C 0.691 176.987 176.300 -0.007 0.000 1.164 154 D CA 1.719 55.719 54.000 0.000 0.000 0.782 154 D CB -1.344 39.457 40.800 0.002 0.000 1.094 154 D HN 1.020 nan 8.370 nan 0.000 0.425 155 G N -1.453 107.336 108.800 -0.019 0.000 2.157 155 G HA2 0.009 3.969 3.960 -0.000 0.000 0.248 155 G HA3 0.009 3.969 3.960 -0.000 0.000 0.248 155 G C 0.302 175.190 174.900 -0.020 0.000 0.979 155 G CA 0.798 45.890 45.100 -0.013 0.000 0.650 155 G HN 1.291 nan 8.290 nan 0.000 0.529 156 A N -1.263 121.521 122.820 -0.061 0.000 2.530 156 A HA 0.926 5.246 4.320 -0.000 0.000 0.288 156 A C -0.841 176.621 177.584 -0.202 0.000 1.172 156 A CA -0.442 51.553 52.037 -0.070 0.000 0.733 156 A CB 1.586 20.590 19.000 0.006 0.000 1.320 156 A HN 1.463 nan 8.150 nan 0.000 0.419 157 L N 0.464 121.571 121.223 -0.193 0.000 2.295 157 L HA 0.591 4.931 4.340 -0.000 0.000 0.285 157 L C -0.277 176.538 176.870 -0.092 0.000 1.035 157 L CA 0.095 54.796 54.840 -0.231 0.000 0.806 157 L CB 0.858 42.748 42.059 -0.282 0.000 1.214 157 L HN 0.653 nan 8.230 nan 0.000 0.426 158 K N 3.269 123.458 120.400 -0.352 0.000 2.267 158 K HA 0.847 5.167 4.320 -0.000 0.000 0.246 158 K C -0.670 175.689 176.600 -0.401 0.000 0.954 158 K CA -0.913 55.103 56.287 -0.451 0.000 0.824 158 K CB 2.046 34.018 32.500 -0.880 0.000 1.167 158 K HN 0.813 nan 8.250 nan 0.000 0.431 159 G N 1.050 109.770 108.800 -0.133 0.000 2.701 159 G HA2 0.414 4.374 3.960 -0.000 0.000 0.300 159 G HA3 0.414 4.374 3.960 -0.000 0.000 0.300 159 G C -1.690 173.214 174.900 0.006 0.000 1.410 159 G CA -0.332 44.755 45.100 -0.022 0.000 1.014 159 G HN 0.586 nan 8.290 nan 0.000 0.509 160 E N 1.292 121.521 120.200 0.048 0.000 2.272 160 E HA 0.769 5.118 4.350 -0.000 0.000 0.269 160 E C -0.397 176.185 176.600 -0.029 0.000 0.877 160 E CA -0.919 55.497 56.400 0.028 0.000 0.755 160 E CB 1.839 31.597 29.700 0.096 0.000 1.192 160 E HN 0.719 nan 8.360 nan 0.000 0.422 161 M N 1.623 121.183 119.600 -0.066 0.000 2.605 161 M HA 0.415 4.894 4.480 -0.000 0.000 0.281 161 M C -1.635 174.608 176.300 -0.096 0.000 1.166 161 M CA -1.057 54.193 55.300 -0.083 0.000 0.875 161 M CB 1.836 34.371 32.600 -0.107 0.000 1.732 161 M HN 0.264 nan 8.290 nan 0.000 0.504 162 K N 2.685 123.038 120.400 -0.078 0.000 2.262 162 K HA 0.632 4.952 4.320 -0.000 0.000 0.282 162 K C -1.289 175.282 176.600 -0.048 0.000 1.066 162 K CA -0.213 56.030 56.287 -0.073 0.000 0.901 162 K CB 0.979 33.445 32.500 -0.056 0.000 1.089 162 K HN 0.795 nan 8.250 nan 0.000 0.476 163 M N 3.349 122.919 119.600 -0.050 0.000 2.367 163 M HA 0.391 4.871 4.480 -0.000 0.000 0.339 163 M C -0.024 176.472 176.300 0.326 0.000 1.177 163 M CA -0.460 54.867 55.300 0.046 0.000 1.068 163 M CB 1.635 34.075 32.600 -0.268 0.000 1.602 163 M HN 0.259 nan 8.290 nan 0.000 0.457 164 R N 2.729 123.526 120.500 0.494 0.000 2.435 164 R HA 0.528 4.868 4.340 -0.000 0.000 0.308 164 R C -1.503 175.027 176.300 0.383 0.000 0.975 164 R CA -0.587 55.740 56.100 0.379 0.000 0.867 164 R CB 1.625 32.083 30.300 0.264 0.000 1.171 164 R HN 0.696 nan 8.270 nan 0.000 0.470 165 L N 4.066 125.349 121.223 0.101 0.000 2.290 165 L HA 0.372 4.712 4.340 -0.000 0.000 0.284 165 L C 0.662 177.528 176.870 -0.006 0.000 1.078 165 L CA -0.414 54.289 54.840 -0.228 0.000 0.815 165 L CB 0.798 42.646 42.059 -0.351 0.000 1.162 165 L HN 0.338 nan 8.230 nan 0.000 0.435 166 R N 2.798 123.267 120.500 -0.052 0.000 2.590 166 R HA 0.278 4.618 4.340 -0.000 0.000 0.274 166 R C -0.799 175.462 176.300 -0.065 0.000 1.061 166 R CA -0.657 55.418 56.100 -0.041 0.000 1.081 166 R CB 0.594 30.870 30.300 -0.040 0.000 0.984 166 R HN 0.276 nan 8.270 nan 0.000 0.448 167 L N 2.866 124.055 121.223 -0.056 0.000 2.334 167 L HA 0.191 4.530 4.340 -0.000 0.000 0.275 167 L C 1.258 178.089 176.870 -0.066 0.000 1.036 167 L CA -0.083 54.718 54.840 -0.065 0.000 0.807 167 L CB 1.496 43.531 42.059 -0.040 0.000 1.231 167 L HN 0.458 nan 8.230 nan 0.000 0.438 168 K N 1.712 122.071 120.400 -0.069 0.000 2.001 168 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 168 K C 1.496 178.071 176.600 -0.042 0.000 1.050 168 K CA 2.028 58.282 56.287 -0.054 0.000 0.934 168 K CB -0.664 31.801 32.500 -0.057 0.000 0.718 168 K HN 0.876 nan 8.250 nan 0.000 0.443 169 D N -0.367 120.008 120.400 -0.043 0.000 2.309 169 D HA 0.003 4.643 4.640 -0.000 0.000 0.212 169 D C 1.115 177.396 176.300 -0.033 0.000 0.968 169 D CA 1.388 55.368 54.000 -0.032 0.000 0.882 169 D CB -0.325 nan 40.800 nan 0.000 0.918 169 D HN 0.402 nan 8.370 nan 0.000 0.503 170 G N -2.121 106.651 108.800 -0.046 0.000 2.226 170 G HA2 0.354 4.314 3.960 -0.000 0.000 0.176 170 G HA3 0.354 4.314 3.960 -0.000 0.000 0.176 170 G C 0.527 175.374 174.900 -0.089 0.000 1.042 170 G CA 0.293 45.356 45.100 -0.061 0.000 0.732 170 G HN 1.397 nan 8.290 nan 0.000 0.494 171 G N -0.989 107.756 108.800 -0.092 0.000 3.257 171 G HA2 0.827 4.787 3.960 -0.000 0.000 0.205 171 G HA3 0.827 4.787 3.960 -0.000 0.000 0.205 171 G C -0.739 174.079 174.900 -0.136 0.000 1.234 171 G CA -0.525 44.514 45.100 -0.100 0.000 0.918 171 G HN 0.718 nan 8.290 nan 0.000 0.602 172 H N -1.540 117.572 119.070 0.069 0.000 2.806 172 H HA 0.405 4.961 4.556 -0.000 0.000 0.367 172 H C -2.023 173.406 175.328 0.168 0.000 1.136 172 H CA -0.558 55.548 56.048 0.097 0.000 1.178 172 H CB 2.774 32.585 29.762 0.083 0.000 1.718 172 H HN 0.426 nan 8.280 nan 0.000 0.540 173 Y N 2.410 122.808 120.300 0.163 0.000 2.328 173 Y HA 0.234 4.784 4.550 -0.000 0.000 0.333 173 Y C -1.131 174.886 175.900 0.195 0.000 0.958 173 Y CA -0.797 57.388 58.100 0.142 0.000 1.167 173 Y CB 0.904 39.414 38.460 0.085 0.000 1.151 173 Y HN 0.607 nan 8.280 nan 0.000 0.470 174 D N 4.043 124.377 120.400 -0.110 0.000 2.268 174 D HA 0.733 5.373 4.640 -0.000 0.000 0.249 174 D C -1.081 175.093 176.300 -0.210 0.000 1.008 174 D CA -0.248 53.703 54.000 -0.082 0.000 0.939 174 D CB 1.957 42.724 40.800 -0.055 0.000 1.170 174 D HN 0.664 nan 8.370 nan 0.000 0.468 175 A N 1.019 123.727 122.820 -0.187 0.000 2.449 175 A HA 0.459 4.778 4.320 -0.000 0.000 0.302 175 A C -0.708 176.711 177.584 -0.275 0.000 1.048 175 A CA -0.736 51.046 52.037 -0.425 0.000 0.708 175 A CB 1.532 19.929 19.000 -1.005 0.000 1.274 175 A HN 0.295 nan 8.150 nan 0.000 0.410 176 E N 1.068 121.118 120.200 -0.251 0.000 2.200 176 E HA 0.470 4.820 4.350 -0.000 0.000 0.283 176 E C -0.967 175.518 176.600 -0.192 0.000 1.015 176 E CA -0.187 56.108 56.400 -0.175 0.000 0.819 176 E CB 1.764 31.390 29.700 -0.123 0.000 1.081 176 E HN 0.345 nan 8.360 nan 0.000 0.397 177 V N 3.823 123.638 119.914 -0.165 0.000 2.487 177 V HA 0.363 4.482 4.120 -0.000 0.000 0.298 177 V C -0.417 175.611 176.094 -0.111 0.000 1.028 177 V CA -0.836 61.366 62.300 -0.163 0.000 0.860 177 V CB 1.797 33.495 31.823 -0.209 0.000 0.991 177 V HN 0.496 nan 8.190 nan 0.000 0.427 178 K N 2.399 122.742 120.400 -0.095 0.000 2.426 178 K HA 0.784 5.104 4.320 -0.000 0.000 0.254 178 K C -0.816 175.721 176.600 -0.104 0.000 0.936 178 K CA -0.397 55.846 56.287 -0.073 0.000 0.801 178 K CB 2.301 34.774 32.500 -0.045 0.000 1.139 178 K HN 0.725 nan 8.250 nan 0.000 0.424 179 T N 1.027 115.491 114.554 -0.150 0.000 2.893 179 T HA 0.445 4.795 4.350 -0.000 0.000 0.293 179 T C -0.756 173.720 174.700 -0.374 0.000 1.027 179 T CA -0.768 61.151 62.100 -0.300 0.000 0.988 179 T CB 1.780 70.338 68.868 -0.517 0.000 1.043 179 T HN 0.375 nan 8.240 nan 0.000 0.461 180 T N 2.857 117.193 114.554 -0.363 0.000 2.807 180 T HA 0.547 4.897 4.350 -0.000 0.000 0.279 180 T C -1.265 173.273 174.700 -0.269 0.000 0.993 180 T CA -0.488 61.464 62.100 -0.246 0.000 0.970 180 T CB 0.335 69.143 68.868 -0.101 0.000 0.950 180 T HN 0.429 nan 8.240 nan 0.000 0.441 181 Y N 2.454 122.795 120.300 0.068 0.000 2.328 181 Y HA 0.650 5.200 4.550 -0.000 0.000 0.337 181 Y C 0.025 176.059 175.900 0.223 0.000 0.966 181 Y CA -1.227 56.980 58.100 0.179 0.000 1.136 181 Y CB 1.498 39.987 38.460 0.049 0.000 1.170 181 Y HN 0.457 nan 8.280 nan 0.000 0.470 182 M N 3.667 123.492 119.600 0.376 0.000 2.046 182 M HA 0.735 5.215 4.480 -0.000 0.000 0.309 182 M C -0.717 175.715 176.300 0.221 0.000 0.935 182 M CA -0.771 54.702 55.300 0.287 0.000 0.915 182 M CB 0.750 33.451 32.600 0.168 0.000 1.474 182 M HN 0.681 nan 8.290 nan 0.000 0.415 183 A N 4.302 127.176 122.820 0.090 0.000 2.483 183 A HA 0.239 4.558 4.320 -0.000 0.000 0.238 183 A C 0.698 178.262 177.584 -0.034 0.000 1.070 183 A CA 0.020 51.966 52.037 -0.152 0.000 0.770 183 A CB 0.257 18.912 19.000 -0.575 0.000 1.008 183 A HN 0.974 nan 8.150 nan 0.000 0.497 184 K N 0.259 120.624 120.400 -0.058 0.000 2.365 184 K HA -0.068 4.252 4.320 -0.000 0.000 0.199 184 K C 0.331 176.913 176.600 -0.030 0.000 1.045 184 K CA 1.378 57.645 56.287 -0.034 0.000 0.962 184 K CB -0.082 32.388 32.500 -0.049 0.000 0.759 184 K HN 0.776 nan 8.250 nan 0.000 0.469 185 K N 0.357 120.726 120.400 -0.051 0.000 2.385 185 K HA 0.313 4.633 4.320 -0.000 0.000 0.248 185 K C -2.785 173.806 176.600 -0.014 0.000 0.955 185 K CA -2.073 54.197 56.287 -0.028 0.000 0.816 185 K CB 1.687 34.168 32.500 -0.032 0.000 1.250 185 K HN -0.312 nan 8.250 nan 0.000 0.434 186 P HA 0.004 nan 4.420 nan 0.000 0.226 186 P C 0.436 177.783 177.300 0.077 0.000 1.783 186 P CA -0.341 62.803 63.100 0.074 0.000 0.980 186 P CB -0.227 31.509 31.700 0.060 0.000 1.967 187 V N -0.995 118.948 119.914 0.048 0.000 3.376 187 V HA 0.102 4.222 4.120 -0.000 0.000 0.303 187 V C 0.715 176.919 176.094 0.183 0.000 1.100 187 V CA -0.727 61.604 62.300 0.051 0.000 1.126 187 V CB -0.143 31.647 31.823 -0.056 0.000 1.085 187 V HN 0.253 nan 8.190 nan 0.000 0.480 188 Q N 0.908 120.790 119.800 0.135 0.000 2.255 188 Q HA 0.280 4.620 4.340 -0.000 0.000 0.280 188 Q C -0.632 175.469 176.000 0.167 0.000 1.068 188 Q CA -0.128 55.749 55.803 0.124 0.000 0.911 188 Q CB 0.310 29.084 28.738 0.060 0.000 1.157 188 Q HN 0.718 nan 8.270 nan 0.000 0.380 189 L N 7.481 128.722 121.223 0.030 0.000 2.439 189 L HA 0.330 4.670 4.340 -0.000 0.000 0.269 189 L C -1.688 175.129 176.870 -0.090 0.000 1.179 189 L CA -1.582 53.141 54.840 -0.196 0.000 0.828 189 L CB 0.338 42.231 42.059 -0.277 0.000 1.106 189 L HN 0.659 nan 8.230 nan 0.000 0.467 190 P HA 0.216 nan 4.420 nan 0.000 0.279 190 P C -0.271 177.051 177.300 0.036 0.000 1.276 190 P CA -0.408 62.684 63.100 -0.013 0.000 0.801 190 P CB 0.906 32.616 31.700 0.017 0.000 1.127 191 G N -0.847 108.003 108.800 0.083 0.000 2.509 191 G HA2 0.489 4.449 3.960 -0.000 0.000 0.269 191 G HA3 0.489 4.449 3.960 -0.000 0.000 0.269 191 G C -0.486 174.547 174.900 0.222 0.000 1.416 191 G CA -0.443 44.727 45.100 0.117 0.000 1.052 191 G HN 0.656 nan 8.290 nan 0.000 0.542 192 A N -0.917 122.020 122.820 0.195 0.000 2.425 192 A HA 0.634 4.954 4.320 -0.000 0.000 0.249 192 A C -0.470 177.306 177.584 0.320 0.000 1.084 192 A CA 0.150 52.318 52.037 0.219 0.000 0.781 192 A CB -0.394 18.683 19.000 0.128 0.000 1.019 192 A HN 1.378 nan 8.150 nan 0.000 0.490 193 Y N -0.408 119.936 120.300 0.074 0.000 2.853 193 Y HA 0.752 5.302 4.550 -0.000 0.000 0.326 193 Y C -0.944 174.963 175.900 0.012 0.000 1.384 193 Y CA -1.487 56.643 58.100 0.050 0.000 1.077 193 Y CB 1.071 39.542 38.460 0.018 0.000 1.395 193 Y HN 0.413 nan 8.280 nan 0.000 0.451 194 K N 0.968 121.378 120.400 0.016 0.000 2.259 194 K HA 0.559 4.879 4.320 -0.000 0.000 0.249 194 K C -1.441 175.086 176.600 -0.121 0.000 0.942 194 K CA -0.850 55.362 56.287 -0.124 0.000 0.816 194 K CB 2.190 34.668 32.500 -0.038 0.000 1.155 194 K HN 0.846 nan 8.250 nan 0.000 0.428 195 T N 1.862 116.294 114.554 -0.204 0.000 2.772 195 T HA 0.234 4.584 4.350 -0.000 0.000 0.288 195 T C -0.750 173.880 174.700 -0.117 0.000 0.994 195 T CA -0.785 61.224 62.100 -0.151 0.000 0.951 195 T CB 0.861 69.608 68.868 -0.202 0.000 0.933 195 T HN 0.238 nan 8.240 nan 0.000 0.447 196 D N 3.189 123.539 120.400 -0.084 0.000 2.277 196 D HA 0.465 5.105 4.640 -0.000 0.000 0.249 196 D C -0.087 176.173 176.300 -0.067 0.000 1.134 196 D CA -0.058 53.906 54.000 -0.061 0.000 0.863 196 D CB 1.218 41.998 40.800 -0.034 0.000 1.143 196 D HN 0.427 nan 8.370 nan 0.000 0.458 197 I N 1.516 122.046 120.570 -0.066 0.000 2.569 197 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 197 I C -0.164 175.926 176.117 -0.044 0.000 1.088 197 I CA -0.718 60.535 61.300 -0.079 0.000 1.047 197 I CB 2.354 40.279 38.000 -0.124 0.000 1.237 197 I HN -0.056 nan 8.210 nan 0.000 0.421 198 K N 6.687 127.064 120.400 -0.038 0.000 2.565 198 K HA 0.588 4.908 4.320 -0.000 0.000 0.249 198 K C -2.044 174.553 176.600 -0.005 0.000 0.958 198 K CA -0.582 55.716 56.287 0.019 0.000 0.806 198 K CB 2.387 34.926 32.500 0.065 0.000 1.194 198 K HN 0.606 nan 8.250 nan 0.000 0.434 199 L N 4.097 125.354 121.223 0.058 0.000 2.313 199 L HA 0.524 4.864 4.340 -0.000 0.000 0.283 199 L C -1.436 175.557 176.870 0.204 0.000 1.013 199 L CA -0.343 54.550 54.840 0.089 0.000 0.816 199 L CB 1.219 43.337 42.059 0.098 0.000 1.236 199 L HN 0.640 nan 8.230 nan 0.000 0.419 200 D N 5.886 126.422 120.400 0.226 0.000 2.646 200 D HA 0.381 5.021 4.640 -0.000 0.000 0.245 200 D C -0.478 175.982 176.300 0.265 0.000 1.099 200 D CA -0.287 53.869 54.000 0.259 0.000 0.849 200 D CB 2.826 43.795 40.800 0.282 0.000 1.448 200 D HN 0.273 nan 8.370 nan 0.000 0.489 201 I N 2.116 122.835 120.570 0.249 0.000 2.337 201 I HA 0.043 4.213 4.170 -0.000 0.000 0.291 201 I C 1.771 178.002 176.117 0.190 0.000 1.046 201 I CA 0.100 61.542 61.300 0.235 0.000 1.324 201 I CB 0.562 38.707 38.000 0.241 0.000 1.409 201 I HN 0.413 nan 8.210 nan 0.000 0.494 202 T N 0.890 115.540 114.554 0.160 0.000 3.022 202 T HA 0.149 4.498 4.350 -0.000 0.000 0.250 202 T C 0.690 175.426 174.700 0.059 0.000 1.060 202 T CA -0.194 61.972 62.100 0.109 0.000 1.013 202 T CB 0.407 69.333 68.868 0.097 0.000 0.982 202 T HN 0.466 nan 8.240 nan 0.000 0.508 203 S N 0.623 116.357 115.700 0.056 0.000 2.543 203 S HA 0.567 5.037 4.470 -0.000 0.000 0.274 203 S C -1.908 172.663 174.600 -0.047 0.000 1.149 203 S CA -0.873 57.300 58.200 -0.044 0.000 0.866 203 S CB 1.165 64.323 63.200 -0.070 0.000 1.111 203 S HN 0.880 nan 8.310 nan 0.000 0.457 204 H N 0.595 119.514 119.070 -0.253 0.000 3.068 204 H HA 0.644 5.200 4.556 -0.000 0.000 0.342 204 H C -0.536 174.552 175.328 -0.400 0.000 1.284 204 H CA -1.121 54.674 56.048 -0.422 0.000 1.181 204 H CB 0.332 29.631 29.762 -0.771 0.000 1.898 204 H HN 0.543 nan 8.280 nan 0.000 0.540 205 N N 0.364 118.861 118.700 -0.339 0.000 2.366 205 N HA 0.018 4.758 4.740 -0.000 0.000 0.277 205 N C 0.973 176.328 175.510 -0.258 0.000 1.275 205 N CA -0.142 52.734 53.050 -0.291 0.000 0.964 205 N CB 0.544 38.921 38.487 -0.184 0.000 1.167 205 N HN 0.969 nan 8.380 nan 0.000 0.568 206 E N -0.929 119.169 120.200 -0.170 0.000 2.077 206 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 206 E C -0.090 176.479 176.600 -0.053 0.000 0.989 206 E CA 1.778 58.119 56.400 -0.099 0.000 0.800 206 E CB -0.151 29.510 29.700 -0.064 0.000 0.746 206 E HN 0.763 nan 8.360 nan 0.000 0.452 207 D N -1.928 118.449 120.400 -0.038 0.000 2.363 207 D HA -0.056 4.584 4.640 -0.000 0.000 0.214 207 D C -0.430 175.959 176.300 0.149 0.000 1.093 207 D CA -0.395 53.639 54.000 0.057 0.000 0.837 207 D CB -0.392 40.417 40.800 0.016 0.000 0.948 207 D HN 0.320 nan 8.370 nan 0.000 0.507 208 Y N -0.200 120.045 120.300 -0.091 0.000 4.134 208 Y HA -0.290 4.259 4.550 -0.000 0.000 0.234 208 Y C 1.479 177.252 175.900 -0.212 0.000 1.200 208 Y CA 0.822 58.800 58.100 -0.202 0.000 1.958 208 Y CB -2.589 35.742 38.460 -0.214 0.000 1.605 208 Y HN 0.292 nan 8.280 nan 0.000 0.690 209 T N -2.832 111.694 114.554 -0.046 0.000 3.081 209 T HA 0.335 4.684 4.350 -0.000 0.000 0.255 209 T C 0.482 175.141 174.700 -0.069 0.000 1.113 209 T CA 0.598 62.685 62.100 -0.022 0.000 1.082 209 T CB 0.528 69.400 68.868 0.006 0.000 0.939 209 T HN 0.331 nan 8.240 nan 0.000 0.506 210 I N 1.411 121.893 120.570 -0.146 0.000 2.512 210 I HA 0.559 4.729 4.170 -0.000 0.000 0.287 210 I C -1.310 174.662 176.117 -0.241 0.000 1.069 210 I CA -1.178 60.033 61.300 -0.147 0.000 1.056 210 I CB 2.544 40.484 38.000 -0.100 0.000 1.229 210 I HN -0.116 nan 8.210 nan 0.000 0.429 211 V N 5.282 125.032 119.914 -0.274 0.000 2.888 211 V HA 0.458 4.578 4.120 -0.000 0.000 0.309 211 V C -0.662 175.351 176.094 -0.136 0.000 1.114 211 V CA -0.684 61.410 62.300 -0.345 0.000 0.940 211 V CB 2.666 33.945 31.823 -0.907 0.000 1.021 211 V HN 0.671 nan 8.190 nan 0.000 0.426 212 E N 2.602 122.770 120.200 -0.053 0.000 2.256 212 E HA 0.743 5.092 4.350 -0.000 0.000 0.267 212 E C -1.386 175.288 176.600 0.125 0.000 0.892 212 E CA -0.812 55.615 56.400 0.045 0.000 0.775 212 E CB 2.638 32.355 29.700 0.029 0.000 1.207 212 E HN 0.752 nan 8.360 nan 0.000 0.420 213 Q N 1.261 121.175 119.800 0.189 0.000 2.462 213 Q HA 0.496 4.835 4.340 -0.000 0.000 0.285 213 Q C -1.601 174.556 176.000 0.263 0.000 1.035 213 Q CA -1.110 54.841 55.803 0.246 0.000 0.799 213 Q CB 2.184 31.106 28.738 0.306 0.000 1.452 213 Q HN 0.590 nan 8.270 nan 0.000 0.404 214 Y N 0.096 120.475 120.300 0.132 0.000 2.425 214 Y HA 0.587 5.137 4.550 -0.000 0.000 0.344 214 Y C -1.458 174.502 175.900 0.100 0.000 0.969 214 Y CA -0.634 57.527 58.100 0.101 0.000 1.052 214 Y CB 2.333 40.844 38.460 0.085 0.000 1.215 214 Y HN 0.849 nan 8.280 nan 0.000 0.451 215 E N 5.250 125.004 120.200 -0.743 0.000 2.314 215 E HA 0.459 4.809 4.350 -0.000 0.000 0.272 215 E C -1.704 174.430 176.600 -0.776 0.000 0.884 215 E CA -1.128 54.899 56.400 -0.622 0.000 0.753 215 E CB 1.691 31.241 29.700 -0.250 0.000 1.213 215 E HN 0.786 nan 8.360 nan 0.000 0.432 216 R N 2.278 122.483 120.500 -0.492 0.000 2.494 216 R HA 0.782 5.122 4.340 -0.000 0.000 0.305 216 R C -1.819 174.413 176.300 -0.113 0.000 0.959 216 R CA -0.421 55.550 56.100 -0.214 0.000 0.864 216 R CB 1.740 32.012 30.300 -0.046 0.000 1.159 216 R HN 0.441 nan 8.270 nan 0.000 0.446 217 A N 3.442 126.220 122.820 -0.069 0.000 2.455 217 A HA 0.465 4.785 4.320 -0.000 0.000 0.300 217 A C -1.509 176.037 177.584 -0.063 0.000 1.040 217 A CA -0.630 51.364 52.037 -0.072 0.000 0.697 217 A CB 1.783 20.729 19.000 -0.089 0.000 1.265 217 A HN 0.798 nan 8.150 nan 0.000 0.407 218 E N 1.780 121.929 120.200 -0.086 0.000 2.291 218 E HA 0.541 4.891 4.350 -0.000 0.000 0.276 218 E C -0.106 176.402 176.600 -0.153 0.000 0.896 218 E CA -0.536 55.796 56.400 -0.112 0.000 0.774 218 E CB 1.748 31.414 29.700 -0.056 0.000 1.227 218 E HN 0.979 nan 8.360 nan 0.000 0.413 219 G N 3.253 111.883 108.800 -0.284 0.000 2.420 219 G HA2 0.599 4.559 3.960 -0.000 0.000 0.284 219 G HA3 0.599 4.559 3.960 -0.000 0.000 0.284 219 G C -0.680 174.125 174.900 -0.157 0.000 1.177 219 G CA -0.496 44.494 45.100 -0.183 0.000 0.841 219 G HN 0.625 nan 8.290 nan 0.000 0.527 220 R N 0.308 120.786 120.500 -0.036 0.000 2.734 220 R HA 0.333 4.673 4.340 -0.000 0.000 0.271 220 R C -1.055 175.211 176.300 -0.056 0.000 1.021 220 R CA -1.040 54.985 56.100 -0.126 0.000 0.893 220 R CB 0.813 31.081 30.300 -0.054 0.000 1.244 220 R HN 0.495 nan 8.270 nan 0.000 0.464 221 H N 0.580 119.689 119.070 0.066 0.000 2.913 221 H HA 0.055 4.611 4.556 -0.000 0.000 0.365 221 H C 0.054 175.420 175.328 0.063 0.000 1.155 221 H CA 0.278 56.372 56.048 0.076 0.000 1.417 221 H CB 0.732 30.518 29.762 0.039 0.000 1.386 221 H HN 0.538 nan 8.280 nan 0.000 0.614 222 S N 2.146 117.961 115.700 0.191 0.000 3.812 222 S HA 0.148 4.618 4.470 -0.000 0.000 0.195 222 S C 0.382 175.020 174.600 0.063 0.000 1.460 222 S CA -0.455 57.802 58.200 0.096 0.000 1.052 222 S CB -0.232 63.013 63.200 0.074 0.000 1.385 222 S HN 0.464 nan 8.310 nan 0.000 0.490 223 T N 0.000 114.591 114.554 0.062 0.000 3.816 223 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 223 T CA 0.000 62.141 62.100 0.068 0.000 1.349 223 T CB 0.000 68.892 68.868 0.040 0.000 0.612 223 T HN 0.000 nan 8.240 nan 0.000 0.658