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 1lot_1_B DATA FIRST_RESID 3 DATA SEQUENCE DETTALVCDN GSGLVKAGFA GDDAPRAVFP SIVGRPRXXX XXXXXXXXDS DATA SEQUENCE YVGDEAQSKR GILTLKYPIE XGIITNWDDM EKIWHHTFYN ELRVAPEEHP DATA SEQUENCE TLLTEAPLNP KANREKMTQI MFETFNVPAM YVAIQAVLSL YASGRTTGIV DATA SEQUENCE LDSGDGVTHN VPIYEGYALP HAIMRLDLAG RDLTDYLMKI LTERGYSFVT DATA SEQUENCE TAEREIVRDI KEKLCYVALD FENEMATAAS SSSLEKSYEL PDGQVITIGN DATA SEQUENCE ERFRCPETLF QPSFIGMESA GIHETTYNSI MKCDIDIRKD LYANNVMSGG DATA SEQUENCE TTMYPGIADR MQKEITALAP STMKIKIIAP PERKYSVWIG GSILASLSTF DATA SEQUENCE QQMWITKQEY DEAGPSIVHR K 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.306 176.300 0.010 0.000 2.045 3 D CA 0.000 54.005 54.000 0.009 0.000 0.868 3 D CB 0.000 40.806 40.800 0.009 0.000 0.688 4 E N 0.532 120.738 120.200 0.011 0.000 2.409 4 E HA 0.647 4.997 4.350 -0.000 0.000 0.280 4 E C -0.807 175.801 176.600 0.014 0.000 1.079 4 E CA -0.705 55.704 56.400 0.014 0.000 0.840 4 E CB 1.418 31.122 29.700 0.006 0.000 1.309 4 E HN 0.131 nan 8.360 nan 0.000 0.447 5 T N -0.658 113.915 114.554 0.033 0.000 3.941 5 T HA 0.007 4.357 4.350 -0.000 0.000 0.260 5 T C -0.932 173.854 174.700 0.143 0.000 0.664 5 T CA 0.652 62.769 62.100 0.027 0.000 1.205 5 T CB -0.998 67.867 68.868 -0.005 0.000 0.739 5 T HN 0.922 nan 8.240 nan 0.000 0.375 6 T N 1.947 116.593 114.554 0.153 0.000 1.377 6 T HA 0.144 4.494 4.350 -0.000 0.000 0.677 6 T C -0.228 174.621 174.700 0.249 0.000 0.963 6 T CA 0.348 62.581 62.100 0.221 0.000 3.590 6 T CB -0.967 68.059 68.868 0.264 0.000 2.055 6 T HN 1.208 nan 8.240 nan 0.000 0.401 7 A N 3.451 126.370 122.820 0.166 0.000 2.386 7 A HA 0.675 4.995 4.320 -0.000 0.000 0.248 7 A C 0.213 177.859 177.584 0.103 0.000 1.082 7 A CA -0.416 51.690 52.037 0.114 0.000 0.789 7 A CB 0.382 19.533 19.000 0.253 0.000 1.025 7 A HN 0.706 nan 8.150 nan 0.000 0.490 8 L N 1.668 122.911 121.223 0.035 0.000 2.322 8 L HA 0.542 4.882 4.340 -0.000 0.000 0.279 8 L C -0.295 176.581 176.870 0.010 0.000 1.036 8 L CA -0.063 54.737 54.840 -0.067 0.000 0.807 8 L CB 1.874 43.874 42.059 -0.098 0.000 1.226 8 L HN 0.394 nan 8.230 nan 0.000 0.433 9 V N 2.226 122.114 119.914 -0.043 0.000 2.407 9 V HA 0.353 4.473 4.120 -0.000 0.000 0.291 9 V C -0.671 175.449 176.094 0.043 0.000 1.018 9 V CA -0.645 61.585 62.300 -0.118 0.000 0.842 9 V CB 1.621 33.105 31.823 -0.565 0.000 0.996 9 V HN 0.843 nan 8.190 nan 0.000 0.426 10 C N 4.462 123.782 119.300 0.034 0.000 2.293 10 C HA 0.573 5.033 4.460 -0.000 0.000 0.323 10 C C -0.317 174.750 174.990 0.128 0.000 1.240 10 C CA -0.508 58.569 59.018 0.100 0.000 1.497 10 C CB 0.315 28.065 27.740 0.017 0.000 2.171 10 C HN 0.935 nan 8.230 nan 0.000 0.465 11 D N 4.782 125.301 120.400 0.198 0.000 2.456 11 D HA 0.198 4.838 4.640 -0.000 0.000 0.219 11 D C -0.161 176.189 176.300 0.084 0.000 1.126 11 D CA 0.046 54.139 54.000 0.155 0.000 0.890 11 D CB 0.327 41.276 40.800 0.248 0.000 1.025 11 D HN 0.622 nan 8.370 nan 0.000 0.511 12 N N 2.824 121.573 118.700 0.081 0.000 2.399 12 N HA 0.279 5.019 4.740 -0.000 0.000 0.259 12 N C 0.368 175.866 175.510 -0.019 0.000 1.160 12 N CA -0.093 52.965 53.050 0.014 0.000 0.946 12 N CB 1.451 39.972 38.487 0.057 0.000 1.156 12 N HN 0.381 nan 8.380 nan 0.000 0.489 13 G N 0.056 108.820 108.800 -0.059 0.000 2.461 13 G HA2 0.218 4.178 3.960 -0.000 0.000 0.329 13 G HA3 0.218 4.178 3.960 -0.000 0.000 0.329 13 G C 0.913 175.779 174.900 -0.057 0.000 1.170 13 G CA -0.618 44.456 45.100 -0.042 0.000 0.935 13 G HN 0.421 nan 8.290 nan 0.000 0.492 14 S N -0.573 115.105 115.700 -0.036 0.000 2.447 14 S HA 0.058 4.528 4.470 -0.000 0.000 0.233 14 S C 1.805 176.396 174.600 -0.015 0.000 1.006 14 S CA 1.432 59.612 58.200 -0.033 0.000 0.957 14 S CB 0.070 63.250 63.200 -0.033 0.000 0.773 14 S HN 0.933 nan 8.310 nan 0.000 0.507 15 G N 0.228 109.014 108.800 -0.022 0.000 2.759 15 G HA2 0.491 4.451 3.960 -0.000 0.000 0.197 15 G HA3 0.491 4.451 3.960 -0.000 0.000 0.197 15 G C 0.075 174.957 174.900 -0.030 0.000 1.067 15 G CA -0.313 44.786 45.100 -0.001 0.000 0.742 15 G HN 0.414 nan 8.290 nan 0.000 0.651 16 L N 1.212 122.396 121.223 -0.066 0.000 2.408 16 L HA 0.631 4.971 4.340 -0.000 0.000 0.268 16 L C -0.873 175.876 176.870 -0.200 0.000 0.986 16 L CA -1.143 53.622 54.840 -0.125 0.000 0.820 16 L CB 2.735 44.761 42.059 -0.055 0.000 1.303 16 L HN -0.058 nan 8.230 nan 0.000 0.411 17 V N 2.478 122.131 119.914 -0.434 0.000 2.472 17 V HA 0.527 4.647 4.120 -0.000 0.000 0.290 17 V C -0.641 175.212 176.094 -0.402 0.000 1.037 17 V CA -0.296 61.729 62.300 -0.458 0.000 0.908 17 V CB 1.591 32.967 31.823 -0.746 0.000 0.985 17 V HN 0.692 nan 8.190 nan 0.000 0.454 18 K N 5.303 125.606 120.400 -0.160 0.000 2.307 18 K HA 0.868 5.188 4.320 -0.000 0.000 0.263 18 K C -0.553 176.032 176.600 -0.025 0.000 0.973 18 K CA 0.272 56.464 56.287 -0.159 0.000 0.846 18 K CB 1.820 34.274 32.500 -0.076 0.000 1.100 18 K HN 1.087 nan 8.250 nan 0.000 0.438 19 A N 1.623 124.362 122.820 -0.135 0.000 2.486 19 A HA 0.917 5.237 4.320 -0.000 0.000 0.300 19 A C -0.426 177.133 177.584 -0.042 0.000 1.048 19 A CA -0.129 51.957 52.037 0.082 0.000 0.696 19 A CB 1.699 20.718 19.000 0.031 0.000 1.278 19 A HN 0.705 nan 8.150 nan 0.000 0.405 20 G N -0.206 108.723 108.800 0.214 0.000 2.510 20 G HA2 0.594 4.554 3.960 -0.000 0.000 0.277 20 G HA3 0.594 4.554 3.960 -0.000 0.000 0.277 20 G C -1.702 173.220 174.900 0.037 0.000 1.223 20 G CA -0.499 44.664 45.100 0.105 0.000 0.887 20 G HN 0.636 nan 8.290 nan 0.000 0.485 21 F N 1.168 121.333 119.950 0.359 0.000 2.508 21 F HA 0.740 5.267 4.527 -0.000 0.000 0.325 21 F C 0.842 176.737 175.800 0.160 0.000 1.090 21 F CA -0.615 57.494 58.000 0.182 0.000 0.945 21 F CB 2.025 41.069 39.000 0.074 0.000 1.156 21 F HN 0.620 nan 8.300 nan 0.000 0.463 22 A N 1.341 124.282 122.820 0.201 0.000 2.520 22 A HA 0.457 4.777 4.320 -0.000 0.000 0.245 22 A C 1.159 178.813 177.584 0.116 0.000 1.072 22 A CA 0.864 52.932 52.037 0.051 0.000 0.761 22 A CB -0.773 18.263 19.000 0.060 0.000 1.004 22 A HN 1.615 nan 8.150 nan 0.000 0.499 23 G N 2.202 111.045 108.800 0.072 0.000 2.278 23 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.210 23 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.210 23 G C -0.046 174.934 174.900 0.134 0.000 1.000 23 G CA 0.186 45.338 45.100 0.087 0.000 0.635 23 G HN 0.769 nan 8.290 nan 0.000 0.495 24 D N 1.199 121.743 120.400 0.239 0.000 2.341 24 D HA 0.446 5.086 4.640 -0.000 0.000 0.245 24 D C 0.867 177.357 176.300 0.315 0.000 1.106 24 D CA -0.395 53.770 54.000 0.276 0.000 0.905 24 D CB 0.783 41.807 40.800 0.374 0.000 1.202 24 D HN 0.108 nan 8.370 nan 0.000 0.426 25 D N -0.034 120.488 120.400 0.203 0.000 2.347 25 D HA 0.154 4.794 4.640 -0.000 0.000 0.213 25 D C 0.192 176.616 176.300 0.207 0.000 0.985 25 D CA 0.485 54.598 54.000 0.189 0.000 0.879 25 D CB 0.398 41.261 40.800 0.106 0.000 0.919 25 D HN 0.341 nan 8.370 nan 0.000 0.526 26 A N 0.728 123.608 122.820 0.099 0.000 2.606 26 A HA 0.527 4.847 4.320 -0.000 0.000 0.293 26 A C -2.763 174.292 177.584 -0.882 0.000 1.082 26 A CA -1.256 50.631 52.037 -0.250 0.000 0.685 26 A CB 1.498 20.379 19.000 -0.199 0.000 1.284 26 A HN -0.243 nan 8.150 nan 0.000 0.408 27 P HA 0.147 nan 4.420 nan 0.000 0.268 27 P C 0.264 177.109 177.300 -0.759 0.000 1.204 27 P CA -0.018 62.042 63.100 -1.734 0.000 0.768 27 P CB 1.097 31.737 31.700 -1.766 0.000 0.842 28 R N 3.670 123.913 120.500 -0.429 0.000 2.075 28 R HA 0.045 4.385 4.340 -0.000 0.000 0.232 28 R C 0.473 176.682 176.300 -0.152 0.000 1.126 28 R CA 1.611 57.619 56.100 -0.152 0.000 0.963 28 R CB -0.688 29.655 30.300 0.071 0.000 0.858 28 R HN 0.622 nan 8.270 nan 0.000 0.435 29 A N -0.744 121.978 122.820 -0.164 0.000 2.401 29 A HA 0.687 5.007 4.320 -0.000 0.000 0.310 29 A C -1.509 176.048 177.584 -0.045 0.000 1.075 29 A CA -0.677 51.337 52.037 -0.039 0.000 0.746 29 A CB 2.256 21.299 19.000 0.070 0.000 1.277 29 A HN 0.000 nan 8.150 nan 0.000 0.425 30 V N 2.911 122.862 119.914 0.061 0.000 2.509 30 V HA 0.546 4.666 4.120 -0.000 0.000 0.289 30 V C -1.270 174.926 176.094 0.170 0.000 1.026 30 V CA -0.269 62.036 62.300 0.008 0.000 0.872 30 V CB 0.406 32.201 31.823 -0.047 0.000 1.017 30 V HN 0.897 nan 8.190 nan 0.000 0.436 31 F N 4.235 124.187 119.950 0.004 0.000 2.620 31 F HA 0.947 5.474 4.527 -0.000 0.000 0.320 31 F C -2.893 172.925 175.800 0.030 0.000 1.069 31 F CA -3.367 54.652 58.000 0.031 0.000 0.953 31 F CB 1.419 40.462 39.000 0.071 0.000 1.322 31 F HN 0.207 nan 8.300 nan 0.000 0.479 32 P HA 0.079 nan 4.420 nan 0.000 0.271 32 P C -0.535 176.781 177.300 0.027 0.000 1.216 32 P CA -0.144 62.986 63.100 0.049 0.000 0.771 32 P CB 1.206 32.960 31.700 0.090 0.000 0.864 33 S N 3.547 119.221 115.700 -0.044 0.000 4.085 33 S HA 0.208 4.678 4.470 -0.000 0.000 0.189 33 S C 0.785 175.359 174.600 -0.044 0.000 1.392 33 S CA -0.353 57.810 58.200 -0.061 0.000 0.972 33 S CB -1.444 61.705 63.200 -0.085 0.000 1.482 33 S HN 0.372 nan 8.310 nan 0.000 0.446 34 I N -2.228 118.311 120.570 -0.051 0.000 2.785 34 I HA 0.784 4.954 4.170 -0.000 0.000 0.302 34 I C -0.968 175.067 176.117 -0.136 0.000 1.069 34 I CA -1.364 59.827 61.300 -0.182 0.000 1.045 34 I CB 2.094 39.949 38.000 -0.242 0.000 1.236 34 I HN -0.168 nan 8.210 nan 0.000 0.429 35 V N 2.909 122.713 119.914 -0.184 0.000 2.487 35 V HA 0.693 4.813 4.120 -0.000 0.000 0.298 35 V C 0.454 176.483 176.094 -0.109 0.000 1.028 35 V CA -0.428 61.802 62.300 -0.117 0.000 0.860 35 V CB 1.622 33.385 31.823 -0.099 0.000 0.991 35 V HN 0.987 nan 8.190 nan 0.000 0.427 36 G N 4.160 112.935 108.800 -0.040 0.000 2.335 36 G HA2 0.623 4.583 3.960 -0.000 0.000 0.314 36 G HA3 0.623 4.583 3.960 -0.000 0.000 0.314 36 G C -0.429 174.474 174.900 0.006 0.000 1.129 36 G CA -0.559 44.545 45.100 0.007 0.000 0.912 36 G HN 0.409 nan 8.290 nan 0.000 0.443 37 R N 2.262 122.756 120.500 -0.010 0.000 2.668 37 R HA 0.361 4.701 4.340 -0.000 0.000 0.279 37 R C -2.676 173.629 176.300 0.009 0.000 0.976 37 R CA -2.609 53.480 56.100 -0.019 0.000 0.978 37 R CB 1.457 31.741 30.300 -0.027 0.000 1.133 37 R HN 0.257 nan 8.270 nan 0.000 0.484 38 P HA -0.038 nan 4.420 nan 0.000 0.252 38 P C 0.124 177.435 177.300 0.019 0.000 1.183 38 P CA 0.145 63.257 63.100 0.019 0.000 0.973 38 P CB 0.140 31.840 31.700 0.000 0.000 0.990 52 S N -0.460 114.927 115.700 -0.521 0.000 2.536 52 S HA 0.812 5.282 4.470 -0.000 0.000 0.298 52 S C -1.093 173.083 174.600 -0.708 0.000 1.083 52 S CA -0.653 57.271 58.200 -0.459 0.000 0.995 52 S CB 1.811 64.879 63.200 -0.221 0.000 1.058 52 S HN 0.042 nan 8.310 nan 0.000 0.488 53 Y N -0.374 119.888 120.300 -0.063 0.000 2.576 53 Y HA 0.750 5.300 4.550 -0.000 0.000 0.346 53 Y C -0.478 175.333 175.900 -0.149 0.000 1.018 53 Y CA -1.136 56.908 58.100 -0.093 0.000 1.050 53 Y CB 2.088 40.502 38.460 -0.077 0.000 1.280 53 Y HN 0.617 nan 8.280 nan 0.000 0.474 54 V N 1.200 121.049 119.914 -0.108 0.000 2.760 54 V HA 0.780 4.900 4.120 -0.000 0.000 0.309 54 V C 0.308 176.166 176.094 -0.394 0.000 1.077 54 V CA -0.136 61.994 62.300 -0.283 0.000 0.910 54 V CB 1.138 32.713 31.823 -0.415 0.000 1.008 54 V HN 1.136 nan 8.190 nan 0.000 0.424 55 G N 4.051 112.794 108.800 -0.095 0.000 2.498 55 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.251 55 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.251 55 G C 0.496 175.431 174.900 0.059 0.000 1.170 55 G CA 0.503 45.661 45.100 0.096 0.000 0.944 55 G HN 0.591 nan 8.290 nan 0.000 0.567 56 D N 0.537 120.986 120.400 0.080 0.000 2.123 56 D HA -0.079 4.561 4.640 -0.000 0.000 0.196 56 D C 2.102 178.399 176.300 -0.005 0.000 0.992 56 D CA 1.683 55.714 54.000 0.052 0.000 0.833 56 D CB -0.207 40.629 40.800 0.060 0.000 0.954 56 D HN 0.625 nan 8.370 nan 0.000 0.455 57 E N 0.648 120.829 120.200 -0.032 0.000 2.077 57 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 57 E C 2.046 178.569 176.600 -0.128 0.000 0.989 57 E CA 1.059 57.403 56.400 -0.093 0.000 0.800 57 E CB 0.015 29.666 29.700 -0.081 0.000 0.746 57 E HN 0.163 nan 8.360 nan 0.000 0.452 58 A N 0.901 123.691 122.820 -0.051 0.000 1.908 58 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 58 A C 2.198 179.755 177.584 -0.046 0.000 1.181 58 A CA 1.500 53.524 52.037 -0.022 0.000 0.627 58 A CB -0.587 18.406 19.000 -0.011 0.000 0.818 58 A HN 0.275 nan 8.150 nan 0.000 0.445 59 Q N 0.138 119.920 119.800 -0.030 0.000 2.045 59 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 59 Q C 2.536 178.519 176.000 -0.029 0.000 0.991 59 Q CA 2.036 57.832 55.803 -0.013 0.000 0.851 59 Q CB -0.575 28.170 28.738 0.012 0.000 0.911 59 Q HN 0.674 nan 8.270 nan 0.000 0.418 60 S N 0.899 116.568 115.700 -0.053 0.000 2.353 60 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 60 S C 1.258 175.806 174.600 -0.086 0.000 1.035 60 S CA 1.191 59.352 58.200 -0.066 0.000 1.025 60 S CB -0.123 63.025 63.200 -0.086 0.000 0.902 60 S HN 0.323 nan 8.310 nan 0.000 0.440 61 K N 1.881 122.194 120.400 -0.146 0.000 2.968 61 K HA 0.140 4.460 4.320 -0.000 0.000 0.249 61 K C 1.623 178.182 176.600 -0.068 0.000 1.062 61 K CA -0.236 55.964 56.287 -0.146 0.000 1.215 61 K CB 0.027 32.343 32.500 -0.306 0.000 1.097 61 K HN 0.228 nan 8.250 nan 0.000 0.462 62 R N 1.045 121.520 120.500 -0.041 0.000 2.115 62 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 62 R C 1.936 178.235 176.300 -0.002 0.000 1.133 62 R CA 2.272 58.365 56.100 -0.013 0.000 0.935 62 R CB -0.766 29.534 30.300 -0.001 0.000 0.853 62 R HN 0.414 nan 8.270 nan 0.000 0.433 63 G N 2.174 110.972 108.800 -0.003 0.000 2.529 63 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 63 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 63 G C 1.487 176.393 174.900 0.009 0.000 1.177 63 G CA 1.336 46.438 45.100 0.004 0.000 0.773 63 G HN 0.631 nan 8.290 nan 0.000 0.573 64 I N -1.475 119.101 120.570 0.009 0.000 3.764 64 I HA 0.551 4.721 4.170 -0.000 0.000 0.312 64 I C -0.403 175.742 176.117 0.046 0.000 1.340 64 I CA -0.204 61.111 61.300 0.025 0.000 1.195 64 I CB -0.204 37.814 38.000 0.030 0.000 1.068 64 I HN -0.055 nan 8.210 nan 0.000 0.421 65 L N -0.233 121.011 121.223 0.036 0.000 2.415 65 L HA 0.533 4.873 4.340 -0.000 0.000 0.256 65 L C -0.553 176.328 176.870 0.019 0.000 1.010 65 L CA -0.628 54.239 54.840 0.045 0.000 0.826 65 L CB 2.513 44.614 42.059 0.070 0.000 1.405 65 L HN -0.086 nan 8.230 nan 0.000 0.410 66 T N 2.639 117.198 114.554 0.008 0.000 2.788 66 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 66 T C -0.453 174.222 174.700 -0.042 0.000 1.009 66 T CA -0.480 61.617 62.100 -0.005 0.000 0.949 66 T CB 0.703 69.570 68.868 -0.001 0.000 0.946 66 T HN 0.052 nan 8.240 nan 0.000 0.453 67 L N 4.312 125.495 121.223 -0.067 0.000 2.319 67 L HA 0.396 4.736 4.340 -0.000 0.000 0.280 67 L C 0.534 177.221 176.870 -0.304 0.000 1.099 67 L CA 0.222 54.939 54.840 -0.206 0.000 0.828 67 L CB 0.093 42.012 42.059 -0.233 0.000 1.150 67 L HN 0.481 nan 8.230 nan 0.000 0.442 68 K N 3.997 124.155 120.400 -0.404 0.000 2.316 68 K HA 0.503 4.823 4.320 -0.000 0.000 0.251 68 K C -1.493 174.804 176.600 -0.505 0.000 0.934 68 K CA -0.624 55.480 56.287 -0.306 0.000 0.802 68 K CB 1.876 34.296 32.500 -0.133 0.000 1.171 68 K HN 0.229 nan 8.250 nan 0.000 0.426 69 Y N 1.431 121.697 120.300 -0.057 0.000 2.712 69 Y HA 0.238 4.788 4.550 -0.000 0.000 0.328 69 Y C -1.959 173.876 175.900 -0.108 0.000 0.995 69 Y CA -2.636 55.419 58.100 -0.075 0.000 1.283 69 Y CB 0.804 39.226 38.460 -0.062 0.000 1.092 69 Y HN 0.531 nan 8.280 nan 0.000 0.519 70 P HA -0.110 nan 4.420 nan 0.000 0.223 70 P C 0.151 177.343 177.300 -0.179 0.000 1.144 70 P CA 1.533 64.540 63.100 -0.154 0.000 0.783 70 P CB 0.293 31.858 31.700 -0.225 0.000 0.771 71 I N -1.515 118.991 120.570 -0.106 0.000 2.976 71 I HA 0.178 4.348 4.170 -0.000 0.000 0.328 71 I C 0.759 176.844 176.117 -0.053 0.000 1.396 71 I CA -0.810 60.425 61.300 -0.109 0.000 0.869 71 I CB 0.071 38.002 38.000 -0.116 0.000 2.156 71 I HN -0.162 nan 8.210 nan 0.000 0.595 75 I N 2.395 122.951 120.570 -0.023 0.000 2.404 75 I HA 0.429 4.599 4.170 -0.000 0.000 0.293 75 I C -0.009 176.034 176.117 -0.124 0.000 0.992 75 I CA -1.001 60.274 61.300 -0.042 0.000 1.149 75 I CB 2.138 40.129 38.000 -0.014 0.000 1.315 75 I HN -0.091 nan 8.210 nan 0.000 0.446 76 I N 5.356 125.806 120.570 -0.199 0.000 2.598 76 I HA -0.017 4.153 4.170 -0.000 0.000 0.284 76 I C 1.293 177.093 176.117 -0.528 0.000 1.140 76 I CA 0.479 61.511 61.300 -0.448 0.000 1.420 76 I CB 0.731 38.295 38.000 -0.726 0.000 1.387 76 I HN 0.730 nan 8.210 nan 0.000 0.553 77 T N 0.714 114.989 114.554 -0.465 0.000 3.004 77 T HA 0.122 4.472 4.350 -0.000 0.000 0.266 77 T C 0.413 174.885 174.700 -0.381 0.000 0.986 77 T CA -0.343 61.546 62.100 -0.353 0.000 0.902 77 T CB -0.150 68.618 68.868 -0.167 0.000 1.118 77 T HN 0.618 nan 8.240 nan 0.000 0.522 78 N N -0.403 118.012 118.700 -0.475 0.000 2.576 78 N HA 0.295 5.035 4.740 -0.000 0.000 0.269 78 N C -0.406 174.913 175.510 -0.317 0.000 1.058 78 N CA -0.757 52.117 53.050 -0.293 0.000 0.860 78 N CB 0.919 39.313 38.487 -0.155 0.000 1.249 78 N HN 0.242 nan 8.380 nan 0.000 0.525 79 W N 1.773 123.081 121.300 0.013 0.000 2.465 79 W HA -0.004 4.656 4.660 -0.000 0.000 0.268 79 W C 1.466 178.013 176.519 0.046 0.000 1.242 79 W CA -0.078 57.289 57.345 0.036 0.000 1.248 79 W CB 0.283 29.791 29.460 0.081 0.000 1.118 79 W HN 0.555 nan 8.180 nan 0.000 0.587 80 D N 0.234 120.759 120.400 0.208 0.000 2.123 80 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 80 D C 1.347 177.700 176.300 0.089 0.000 0.976 80 D CA 1.442 55.528 54.000 0.144 0.000 0.831 80 D CB -0.402 40.454 40.800 0.092 0.000 0.974 80 D HN 0.083 nan 8.370 nan 0.000 0.469 81 D N -0.369 120.041 120.400 0.017 0.000 2.144 81 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 81 D C 1.811 178.072 176.300 -0.065 0.000 0.978 81 D CA 0.517 54.497 54.000 -0.033 0.000 0.833 81 D CB -0.089 40.662 40.800 -0.082 0.000 0.961 81 D HN 0.034 nan 8.370 nan 0.000 0.470 82 M N 0.679 120.200 119.600 -0.132 0.000 2.159 82 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 82 M C 1.584 177.789 176.300 -0.159 0.000 1.063 82 M CA 1.567 56.661 55.300 -0.343 0.000 1.110 82 M CB -0.169 32.123 32.600 -0.513 0.000 1.374 82 M HN -0.045 nan 8.290 nan 0.000 0.411 83 E N -0.744 119.592 120.200 0.227 0.000 2.110 83 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 83 E C 1.929 178.833 176.600 0.505 0.000 0.988 83 E CA 0.826 57.570 56.400 0.573 0.000 0.804 83 E CB 0.002 29.977 29.700 0.457 0.000 0.745 83 E HN 0.363 nan 8.360 nan 0.000 0.458 84 K N 0.625 121.181 120.400 0.260 0.000 2.032 84 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 84 K C 2.138 178.900 176.600 0.271 0.000 1.048 84 K CA 0.994 57.410 56.287 0.214 0.000 0.927 84 K CB -0.411 32.134 32.500 0.076 0.000 0.712 84 K HN 0.225 nan 8.250 nan 0.000 0.441 85 I N -0.534 120.127 120.570 0.152 0.000 2.142 85 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 85 I C 2.410 178.682 176.117 0.259 0.000 1.078 85 I CA 1.114 62.513 61.300 0.165 0.000 1.343 85 I CB -0.346 37.618 38.000 -0.060 0.000 1.046 85 I HN 0.204 nan 8.210 nan 0.000 0.405 86 W N 0.746 122.112 121.300 0.111 0.000 2.358 86 W HA -0.213 4.447 4.660 -0.000 0.000 0.303 86 W C 2.741 179.109 176.519 -0.252 0.000 1.208 86 W CA 1.492 58.697 57.345 -0.232 0.000 1.274 86 W CB -1.417 27.899 29.460 -0.240 0.000 1.138 86 W HN 0.359 nan 8.180 nan 0.000 0.515 87 H N -0.599 118.718 119.070 0.411 0.000 2.319 87 H HA -0.231 4.325 4.556 -0.000 0.000 0.299 87 H C 2.176 177.765 175.328 0.435 0.000 1.092 87 H CA 2.476 58.880 56.048 0.593 0.000 1.302 87 H CB -0.570 29.617 29.762 0.708 0.000 1.373 87 H HN 0.174 nan 8.280 nan 0.000 0.497 88 H N 0.112 119.407 119.070 0.375 0.000 2.319 88 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 88 H C 2.566 177.882 175.328 -0.020 0.000 1.092 88 H CA 3.103 59.259 56.048 0.180 0.000 1.302 88 H CB -0.558 29.259 29.762 0.091 0.000 1.373 88 H HN 0.428 nan 8.280 nan 0.000 0.497 89 T N -1.510 112.987 114.554 -0.095 0.000 2.867 89 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 89 T C 1.762 176.310 174.700 -0.253 0.000 1.057 89 T CA 1.312 63.297 62.100 -0.191 0.000 1.136 89 T CB -0.542 68.395 68.868 0.114 0.000 0.874 89 T HN 0.216 nan 8.240 nan 0.000 0.466 90 F N 0.328 120.105 119.950 -0.289 0.000 2.098 90 F HA 0.194 4.721 4.527 -0.000 0.000 0.294 90 F C 2.082 177.557 175.800 -0.543 0.000 1.107 90 F CA 0.587 58.281 58.000 -0.511 0.000 1.234 90 F CB -0.886 37.620 39.000 -0.823 0.000 1.002 90 F HN 0.212 nan 8.300 nan 0.000 0.472 91 Y N -0.682 119.591 120.300 -0.046 0.000 2.389 91 Y HA 0.036 4.586 4.550 -0.000 0.000 0.292 91 Y C 2.002 177.845 175.900 -0.095 0.000 1.117 91 Y CA 0.886 58.931 58.100 -0.091 0.000 1.195 91 Y CB -0.901 37.449 38.460 -0.184 0.000 1.076 91 Y HN 0.061 nan 8.280 nan 0.000 0.548 92 N N -0.585 118.081 118.700 -0.057 0.000 2.322 92 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 92 N C 1.527 176.896 175.510 -0.235 0.000 1.037 92 N CA 0.672 53.630 53.050 -0.152 0.000 0.869 92 N CB 0.084 38.404 38.487 -0.278 0.000 1.036 92 N HN 0.122 nan 8.380 nan 0.000 0.439 93 E N 1.632 121.577 120.200 -0.425 0.000 2.001 93 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 93 E C 2.171 178.693 176.600 -0.130 0.000 0.994 93 E CA 0.909 57.126 56.400 -0.305 0.000 0.815 93 E CB -0.475 28.991 29.700 -0.391 0.000 0.770 93 E HN 0.328 nan 8.360 nan 0.000 0.453 94 L N -0.008 121.143 121.223 -0.119 0.000 2.313 94 L HA 0.058 4.398 4.340 -0.000 0.000 0.214 94 L C 0.510 177.399 176.870 0.031 0.000 1.119 94 L CA 0.194 55.003 54.840 -0.052 0.000 0.809 94 L CB -0.302 41.653 42.059 -0.174 0.000 0.933 94 L HN 0.118 nan 8.230 nan 0.000 0.449 95 R N 0.157 120.654 120.500 -0.005 0.000 3.264 95 R HA -0.146 4.194 4.340 -0.000 0.000 0.251 95 R C -0.490 175.854 176.300 0.074 0.000 0.971 95 R CA 0.555 56.683 56.100 0.047 0.000 0.658 95 R CB -1.985 28.351 30.300 0.059 0.000 1.095 95 R HN 0.384 nan 8.270 nan 0.000 0.443 96 V N -4.011 115.914 119.914 0.017 0.000 3.181 96 V HA 0.958 5.078 4.120 -0.000 0.000 0.314 96 V C -0.110 175.951 176.094 -0.055 0.000 1.173 96 V CA -0.553 61.785 62.300 0.063 0.000 1.052 96 V CB 2.363 34.229 31.823 0.073 0.000 1.123 96 V HN 0.187 nan 8.190 nan 0.000 0.454 97 A N 1.712 124.547 122.820 0.026 0.000 2.273 97 A HA 0.744 5.064 4.320 -0.000 0.000 0.320 97 A C -1.282 176.199 177.584 -0.171 0.000 1.358 97 A CA -1.575 50.419 52.037 -0.072 0.000 0.910 97 A CB 0.650 19.646 19.000 -0.007 0.000 1.159 97 A HN 0.789 nan 8.150 nan 0.000 0.526 98 P HA -0.208 nan 4.420 nan 0.000 0.218 98 P C 0.568 177.662 177.300 -0.344 0.000 1.148 98 P CA 1.347 64.041 63.100 -0.676 0.000 0.822 98 P CB 0.308 31.187 31.700 -1.368 0.000 0.784 99 E N 0.673 120.746 120.200 -0.212 0.000 2.331 99 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 99 E C 1.493 177.995 176.600 -0.165 0.000 1.008 99 E CA 1.151 57.472 56.400 -0.132 0.000 0.843 99 E CB -0.631 29.032 29.700 -0.063 0.000 0.761 99 E HN 0.638 nan 8.360 nan 0.000 0.507 100 E N -0.120 119.922 120.200 -0.263 0.000 2.624 100 E HA 0.072 4.422 4.350 -0.000 0.000 0.210 100 E C -0.342 175.954 176.600 -0.506 0.000 0.997 100 E CA -0.256 55.934 56.400 -0.350 0.000 0.999 100 E CB 0.275 29.756 29.700 -0.365 0.000 1.040 100 E HN 0.195 nan 8.360 nan 0.000 0.469 101 H N 1.584 120.554 119.070 -0.167 0.000 2.658 101 H HA 0.369 4.925 4.556 -0.000 0.000 0.337 101 H C -2.662 172.522 175.328 -0.240 0.000 1.009 101 H CA -2.262 53.684 56.048 -0.169 0.000 1.231 101 H CB 1.873 31.556 29.762 -0.132 0.000 1.508 101 H HN 0.031 nan 8.280 nan 0.000 0.517 102 P HA 0.076 nan 4.420 nan 0.000 0.271 102 P C -0.333 176.789 177.300 -0.296 0.000 1.216 102 P CA 0.084 62.869 63.100 -0.526 0.000 0.776 102 P CB 0.760 31.732 31.700 -1.214 0.000 0.881 103 T N 3.764 118.268 114.554 -0.083 0.000 2.809 103 T HA 0.418 4.768 4.350 -0.000 0.000 0.284 103 T C -0.426 174.513 174.700 0.399 0.000 0.992 103 T CA -0.502 61.680 62.100 0.136 0.000 0.957 103 T CB 0.469 69.362 68.868 0.043 0.000 0.942 103 T HN 0.243 nan 8.240 nan 0.000 0.439 104 L N 5.216 126.679 121.223 0.400 0.000 2.264 104 L HA 0.609 4.949 4.340 -0.000 0.000 0.289 104 L C -1.078 175.867 176.870 0.125 0.000 1.044 104 L CA -0.655 54.367 54.840 0.303 0.000 0.807 104 L CB 0.344 42.483 42.059 0.135 0.000 1.192 104 L HN 0.551 nan 8.230 nan 0.000 0.425 105 L N 3.678 124.976 121.223 0.125 0.000 2.334 105 L HA 0.639 4.979 4.340 -0.000 0.000 0.270 105 L C 0.210 177.134 176.870 0.090 0.000 1.018 105 L CA -0.636 54.258 54.840 0.089 0.000 0.811 105 L CB 2.167 44.271 42.059 0.074 0.000 1.271 105 L HN 0.605 nan 8.230 nan 0.000 0.443 106 T N -1.568 113.043 114.554 0.095 0.000 2.912 106 T HA 0.701 5.051 4.350 -0.000 0.000 0.288 106 T C -0.790 173.957 174.700 0.078 0.000 1.030 106 T CA -0.754 61.383 62.100 0.062 0.000 1.020 106 T CB 2.142 71.034 68.868 0.039 0.000 1.056 106 T HN 0.751 nan 8.240 nan 0.000 0.480 107 E N 0.901 121.124 120.200 0.039 0.000 2.408 107 E HA 0.685 5.035 4.350 -0.000 0.000 0.275 107 E C -0.695 175.894 176.600 -0.018 0.000 0.935 107 E CA -1.635 54.788 56.400 0.037 0.000 0.775 107 E CB 1.647 31.378 29.700 0.053 0.000 1.277 107 E HN 0.860 nan 8.360 nan 0.000 0.455 108 A N 1.689 124.493 122.820 -0.028 0.000 2.346 108 A HA 0.478 4.798 4.320 -0.000 0.000 0.252 108 A C -2.252 175.225 177.584 -0.179 0.000 1.089 108 A CA -1.150 50.829 52.037 -0.096 0.000 0.797 108 A CB -0.411 18.563 19.000 -0.043 0.000 1.047 108 A HN 0.499 nan 8.150 nan 0.000 0.494 109 P HA 0.312 nan 4.420 nan 0.000 0.271 109 P C -0.102 177.050 177.300 -0.247 0.000 1.218 109 P CA 0.090 62.978 63.100 -0.354 0.000 0.780 109 P CB 0.254 31.617 31.700 -0.561 0.000 0.901 110 L N -1.175 119.956 121.223 -0.153 0.000 3.865 110 L HA -0.254 4.086 4.340 -0.000 0.000 0.408 110 L C 0.466 177.311 176.870 -0.042 0.000 1.209 110 L CA 0.135 54.926 54.840 -0.082 0.000 0.940 110 L CB -1.920 40.103 42.059 -0.059 0.000 1.971 110 L HN 0.596 nan 8.230 nan 0.000 0.899 111 N N 1.756 120.433 118.700 -0.038 0.000 2.475 111 N HA 0.252 4.992 4.740 -0.000 0.000 0.267 111 N C -2.059 173.470 175.510 0.032 0.000 1.169 111 N CA -1.298 51.758 53.050 0.011 0.000 0.947 111 N CB 0.975 39.479 38.487 0.029 0.000 1.061 111 N HN -0.066 nan 8.380 nan 0.000 0.466 112 P HA -0.009 nan 4.420 nan 0.000 0.264 112 P C 0.487 177.844 177.300 0.094 0.000 1.183 112 P CA 0.008 63.150 63.100 0.069 0.000 0.763 112 P CB 0.677 32.431 31.700 0.091 0.000 0.807 113 K N 2.521 122.961 120.400 0.066 0.000 2.059 113 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 113 K C 1.909 178.635 176.600 0.210 0.000 1.050 113 K CA 2.109 58.463 56.287 0.112 0.000 0.927 113 K CB -0.588 31.946 32.500 0.058 0.000 0.714 113 K HN 0.516 nan 8.250 nan 0.000 0.447 114 A N 1.360 124.275 122.820 0.159 0.000 1.940 114 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 114 A C 1.868 179.541 177.584 0.149 0.000 1.176 114 A CA 2.102 54.221 52.037 0.137 0.000 0.631 114 A CB -0.823 18.245 19.000 0.115 0.000 0.814 114 A HN 0.496 nan 8.150 nan 0.000 0.446 115 N N -0.984 117.850 118.700 0.223 0.000 2.084 115 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 115 N C 2.033 177.733 175.510 0.317 0.000 1.030 115 N CA 1.491 54.765 53.050 0.373 0.000 0.849 115 N CB -0.166 38.537 38.487 0.361 0.000 1.012 115 N HN 0.519 nan 8.380 nan 0.000 0.423 116 R N 0.813 121.457 120.500 0.240 0.000 2.073 116 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 116 R C 1.818 178.208 176.300 0.150 0.000 1.134 116 R CA 1.732 57.957 56.100 0.208 0.000 0.952 116 R CB -0.102 30.315 30.300 0.196 0.000 0.850 116 R HN 0.379 nan 8.270 nan 0.000 0.433 117 E N 0.075 120.354 120.200 0.131 0.000 2.118 117 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 117 E C 1.879 178.474 176.600 -0.008 0.000 0.992 117 E CA 1.324 57.752 56.400 0.046 0.000 0.804 117 E CB -0.036 29.675 29.700 0.018 0.000 0.741 117 E HN 0.125 nan 8.360 nan 0.000 0.458 118 K N 0.979 121.318 120.400 -0.102 0.000 2.148 118 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 118 K C 1.879 178.298 176.600 -0.302 0.000 1.050 118 K CA 1.123 57.191 56.287 -0.365 0.000 0.942 118 K CB -0.023 31.953 32.500 -0.874 0.000 0.724 118 K HN 0.058 nan 8.250 nan 0.000 0.446 119 M N -0.396 119.179 119.600 -0.042 0.000 2.175 119 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 119 M C 1.755 178.044 176.300 -0.018 0.000 1.063 119 M CA 1.792 57.202 55.300 0.183 0.000 1.119 119 M CB -0.269 32.545 32.600 0.356 0.000 1.377 119 M HN 0.089 nan 8.290 nan 0.000 0.415 120 T N -0.139 114.405 114.554 -0.018 0.000 2.737 120 T HA -0.194 4.156 4.350 -0.000 0.000 0.265 120 T C 1.724 176.373 174.700 -0.085 0.000 1.038 120 T CA 1.300 63.368 62.100 -0.053 0.000 1.144 120 T CB -0.300 68.618 68.868 0.084 0.000 0.866 120 T HN 0.455 nan 8.240 nan 0.000 0.434 121 Q N 0.642 120.439 119.800 -0.006 0.000 2.014 121 Q HA -0.145 4.195 4.340 -0.000 0.000 0.207 121 Q C 2.362 178.345 176.000 -0.027 0.000 0.993 121 Q CA 1.726 57.548 55.803 0.032 0.000 0.850 121 Q CB -0.389 28.371 28.738 0.035 0.000 0.916 121 Q HN 0.522 nan 8.270 nan 0.000 0.417 122 I N 0.354 120.909 120.570 -0.025 0.000 2.194 122 I HA -0.335 3.835 4.170 -0.000 0.000 0.246 122 I C 2.553 178.679 176.117 0.016 0.000 1.093 122 I CA 0.919 62.243 61.300 0.040 0.000 1.355 122 I CB -0.315 37.834 38.000 0.249 0.000 1.046 122 I HN 0.394 nan 8.210 nan 0.000 0.413 123 M N -0.169 119.360 119.600 -0.118 0.000 2.080 123 M HA -0.197 4.283 4.480 -0.000 0.000 0.260 123 M C 2.355 178.504 176.300 -0.251 0.000 1.068 123 M CA 2.087 57.262 55.300 -0.208 0.000 1.109 123 M CB -1.067 31.231 32.600 -0.504 0.000 1.342 123 M HN 0.133 nan 8.290 nan 0.000 0.405 124 F N 0.365 120.169 119.950 -0.243 0.000 2.187 124 F HA -0.073 4.454 4.527 -0.000 0.000 0.295 124 F C 2.382 178.098 175.800 -0.139 0.000 1.091 124 F CA 1.031 58.860 58.000 -0.285 0.000 1.308 124 F CB -0.624 37.925 39.000 -0.750 0.000 1.030 124 F HN 0.276 nan 8.300 nan 0.000 0.487 125 E N -1.159 119.080 120.200 0.066 0.000 2.230 125 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 125 E C 2.011 178.594 176.600 -0.028 0.000 0.987 125 E CA 1.488 57.925 56.400 0.061 0.000 0.841 125 E CB -0.153 29.601 29.700 0.090 0.000 0.783 125 E HN 0.344 nan 8.360 nan 0.000 0.481 126 T N -1.814 112.656 114.554 -0.140 0.000 2.990 126 T HA 0.069 4.419 4.350 -0.000 0.000 0.249 126 T C 0.825 175.247 174.700 -0.463 0.000 1.039 126 T CA -0.035 61.863 62.100 -0.336 0.000 1.036 126 T CB 0.121 68.681 68.868 -0.514 0.000 0.994 126 T HN -0.003 nan 8.240 nan 0.000 0.489 127 F N 1.401 121.378 119.950 0.046 0.000 2.706 127 F HA 0.442 4.969 4.527 -0.000 0.000 0.313 127 F C 0.300 176.038 175.800 -0.102 0.000 1.096 127 F CA -1.238 56.746 58.000 -0.027 0.000 1.219 127 F CB -0.635 38.314 39.000 -0.085 0.000 1.051 127 F HN 0.066 nan 8.300 nan 0.000 0.568 128 N N 0.732 119.477 118.700 0.076 0.000 2.678 128 N HA -0.164 4.576 4.740 -0.000 0.000 0.268 128 N C -0.455 175.064 175.510 0.015 0.000 1.010 128 N CA 0.659 53.749 53.050 0.066 0.000 0.784 128 N CB -1.419 37.101 38.487 0.055 0.000 0.905 128 N HN 0.205 nan 8.380 nan 0.000 0.552 129 V N -1.779 118.105 119.914 -0.049 0.000 2.649 129 V HA 0.370 4.490 4.120 -0.000 0.000 0.292 129 V C -0.677 175.418 176.094 0.000 0.000 1.055 129 V CA -1.248 60.974 62.300 -0.130 0.000 1.023 129 V CB 1.373 33.032 31.823 -0.272 0.000 0.992 129 V HN 0.099 nan 8.190 nan 0.000 0.480 130 P HA 0.060 nan 4.420 nan 0.000 0.218 130 P C 0.429 177.800 177.300 0.119 0.000 1.149 130 P CA 2.037 65.150 63.100 0.022 0.000 0.817 130 P CB 0.356 32.008 31.700 -0.080 0.000 0.785 131 A N -1.452 121.380 122.820 0.019 0.000 2.564 131 A HA 0.803 5.123 4.320 -0.000 0.000 0.291 131 A C -1.052 176.536 177.584 0.006 0.000 1.102 131 A CA -0.509 51.600 52.037 0.119 0.000 0.660 131 A CB 1.044 20.025 19.000 -0.032 0.000 1.283 131 A HN 0.128 nan 8.150 nan 0.000 0.430 132 M N -1.638 118.156 119.600 0.323 0.000 3.196 132 M HA 0.796 5.276 4.480 -0.000 0.000 0.279 132 M C -1.395 175.293 176.300 0.647 0.000 1.173 132 M CA -0.457 55.101 55.300 0.430 0.000 0.820 132 M CB 1.003 33.547 32.600 -0.093 0.000 1.621 132 M HN 1.510 nan 8.290 nan 0.000 0.521 133 Y N -0.547 119.940 120.300 0.312 0.000 2.565 133 Y HA 0.754 5.304 4.550 -0.000 0.000 0.330 133 Y C -2.210 173.751 175.900 0.102 0.000 1.150 133 Y CA -0.909 57.289 58.100 0.164 0.000 1.055 133 Y CB 1.939 40.436 38.460 0.062 0.000 1.337 133 Y HN 0.767 nan 8.280 nan 0.000 0.457 134 V N 4.719 124.455 119.914 -0.296 0.000 2.409 134 V HA 0.885 5.005 4.120 -0.000 0.000 0.291 134 V C -0.396 175.597 176.094 -0.168 0.000 1.020 134 V CA -0.254 61.976 62.300 -0.118 0.000 0.848 134 V CB 1.042 32.821 31.823 -0.075 0.000 0.990 134 V HN 0.870 nan 8.190 nan 0.000 0.430 135 A N 5.333 128.194 122.820 0.069 0.000 2.355 135 A HA 0.852 5.172 4.320 -0.000 0.000 0.324 135 A C -0.465 177.122 177.584 0.005 0.000 1.117 135 A CA -0.776 51.327 52.037 0.111 0.000 0.785 135 A CB 0.924 20.039 19.000 0.192 0.000 1.254 135 A HN 0.787 nan 8.150 nan 0.000 0.453 136 I N 2.489 123.036 120.570 -0.038 0.000 2.505 136 I HA -0.049 4.121 4.170 -0.000 0.000 0.287 136 I C 1.423 177.473 176.117 -0.111 0.000 1.104 136 I CA 0.117 61.365 61.300 -0.088 0.000 1.387 136 I CB 0.639 38.564 38.000 -0.125 0.000 1.404 136 I HN 0.899 nan 8.210 nan 0.000 0.528 137 Q N 4.954 124.702 119.800 -0.087 0.000 2.062 137 Q HA -0.291 4.049 4.340 -0.000 0.000 0.209 137 Q C 2.324 178.263 176.000 -0.101 0.000 0.996 137 Q CA 2.445 58.203 55.803 -0.074 0.000 0.859 137 Q CB -0.199 28.515 28.738 -0.041 0.000 0.920 137 Q HN 0.920 nan 8.270 nan 0.000 0.415 138 A N 0.115 122.864 122.820 -0.119 0.000 1.933 138 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 138 A C 2.330 179.812 177.584 -0.170 0.000 1.175 138 A CA 1.512 53.477 52.037 -0.119 0.000 0.628 138 A CB -0.640 18.287 19.000 -0.121 0.000 0.814 138 A HN 0.239 nan 8.150 nan 0.000 0.444 139 V N 0.123 119.891 119.914 -0.244 0.000 2.358 139 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 139 V C 2.513 178.257 176.094 -0.583 0.000 1.047 139 V CA 1.814 63.867 62.300 -0.411 0.000 1.035 139 V CB -0.825 30.720 31.823 -0.464 0.000 0.658 139 V HN 0.573 nan 8.190 nan 0.000 0.452 140 L N -0.180 120.796 121.223 -0.412 0.000 2.079 140 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 140 L C 2.654 179.451 176.870 -0.122 0.000 1.081 140 L CA 1.556 56.225 54.840 -0.286 0.000 0.752 140 L CB -0.691 41.267 42.059 -0.170 0.000 0.896 140 L HN 0.292 nan 8.230 nan 0.000 0.433 141 S N 0.047 115.689 115.700 -0.096 0.000 2.370 141 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 141 S C 1.834 176.435 174.600 0.001 0.000 1.033 141 S CA 1.419 59.604 58.200 -0.024 0.000 1.011 141 S CB -0.296 62.891 63.200 -0.023 0.000 0.852 141 S HN 0.257 nan 8.310 nan 0.000 0.457 142 L N 0.842 122.049 121.223 -0.027 0.000 2.027 142 L HA -0.017 4.323 4.340 -0.000 0.000 0.206 142 L C 1.864 178.833 176.870 0.165 0.000 1.074 142 L CA 1.706 56.573 54.840 0.044 0.000 0.745 142 L CB -0.942 41.130 42.059 0.022 0.000 0.898 142 L HN 0.423 nan 8.230 nan 0.000 0.433 143 Y N -0.457 119.818 120.300 -0.041 0.000 2.151 143 Y HA -0.313 4.237 4.550 -0.000 0.000 0.284 143 Y C 2.479 178.352 175.900 -0.045 0.000 1.166 143 Y CA 0.392 58.460 58.100 -0.054 0.000 1.163 143 Y CB -0.463 37.947 38.460 -0.085 0.000 0.974 143 Y HN 0.387 nan 8.280 nan 0.000 0.511 144 A N -0.942 121.959 122.820 0.136 0.000 2.139 144 A HA -0.181 4.139 4.320 -0.000 0.000 0.221 144 A C 2.124 179.745 177.584 0.062 0.000 1.159 144 A CA 1.872 53.955 52.037 0.076 0.000 0.662 144 A CB -0.564 18.477 19.000 0.070 0.000 0.796 144 A HN 0.315 nan 8.150 nan 0.000 0.463 145 S N -1.914 113.825 115.700 0.066 0.000 2.556 145 S HA 0.383 4.853 4.470 -0.000 0.000 0.216 145 S C 1.176 175.794 174.600 0.031 0.000 0.970 145 S CA 0.671 58.899 58.200 0.047 0.000 0.912 145 S CB 0.047 63.275 63.200 0.047 0.000 0.790 145 S HN 1.611 nan 8.310 nan 0.000 0.504 146 G N 1.793 110.606 108.800 0.021 0.000 2.225 146 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.264 146 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.264 146 G C -0.111 174.780 174.900 -0.015 0.000 1.060 146 G CA -0.017 45.074 45.100 -0.014 0.000 0.833 146 G HN 0.398 nan 8.290 nan 0.000 0.498 147 R N -1.513 118.995 120.500 0.013 0.000 2.740 147 R HA 0.764 5.104 4.340 -0.000 0.000 0.273 147 R C 1.117 177.457 176.300 0.067 0.000 0.998 147 R CA 0.044 56.156 56.100 0.019 0.000 0.900 147 R CB 1.306 31.626 30.300 0.035 0.000 1.223 147 R HN 0.351 nan 8.270 nan 0.000 0.466 148 T N -3.490 111.083 114.554 0.032 0.000 3.043 148 T HA 0.284 4.634 4.350 -0.000 0.000 0.272 148 T C 0.038 174.761 174.700 0.038 0.000 0.990 148 T CA -0.090 62.066 62.100 0.094 0.000 0.897 148 T CB 0.500 69.363 68.868 -0.008 0.000 1.111 148 T HN 0.361 nan 8.240 nan 0.000 0.529 149 T N 1.068 115.617 114.554 -0.008 0.000 2.886 149 T HA 0.747 5.097 4.350 -0.000 0.000 0.292 149 T C -0.194 174.518 174.700 0.019 0.000 1.012 149 T CA -0.100 61.982 62.100 -0.030 0.000 0.982 149 T CB 1.616 70.408 68.868 -0.128 0.000 1.018 149 T HN 0.767 nan 8.240 nan 0.000 0.451 150 G N 1.529 110.350 108.800 0.034 0.000 2.337 150 G HA2 0.392 4.352 3.960 -0.000 0.000 0.298 150 G HA3 0.392 4.352 3.960 -0.000 0.000 0.298 150 G C -2.123 172.780 174.900 0.004 0.000 1.335 150 G CA -0.881 44.235 45.100 0.028 0.000 0.875 150 G HN 0.850 nan 8.290 nan 0.000 0.579 151 I N 0.370 120.934 120.570 -0.009 0.000 2.433 151 I HA 0.707 4.877 4.170 -0.000 0.000 0.292 151 I C -0.590 175.515 176.117 -0.021 0.000 1.001 151 I CA -1.092 60.187 61.300 -0.034 0.000 1.119 151 I CB 1.674 39.637 38.000 -0.062 0.000 1.289 151 I HN 0.373 nan 8.210 nan 0.000 0.438 152 V N 7.921 127.816 119.914 -0.032 0.000 2.483 152 V HA 0.365 4.485 4.120 -0.000 0.000 0.295 152 V C -0.360 175.726 176.094 -0.014 0.000 1.035 152 V CA -0.745 61.542 62.300 -0.021 0.000 0.896 152 V CB 1.811 33.612 31.823 -0.035 0.000 0.986 152 V HN 0.497 nan 8.190 nan 0.000 0.447 153 L N 4.642 125.863 121.223 -0.003 0.000 2.295 153 L HA 0.582 4.922 4.340 -0.000 0.000 0.281 153 L C -1.033 175.837 176.870 -0.000 0.000 1.018 153 L CA 0.032 54.869 54.840 -0.005 0.000 0.841 153 L CB 1.104 43.160 42.059 -0.005 0.000 1.218 153 L HN 0.695 nan 8.230 nan 0.000 0.424 154 D N 2.872 123.279 120.400 0.012 0.000 2.256 154 D HA 0.371 5.011 4.640 -0.000 0.000 0.240 154 D C -1.095 175.210 176.300 0.009 0.000 1.062 154 D CA 0.176 54.186 54.000 0.017 0.000 0.832 154 D CB 1.680 42.499 40.800 0.032 0.000 1.135 154 D HN 0.437 nan 8.370 nan 0.000 0.484 155 S N 2.453 118.149 115.700 -0.007 0.000 2.779 155 S HA 0.693 5.163 4.470 -0.000 0.000 0.293 155 S C 0.095 174.683 174.600 -0.020 0.000 1.150 155 S CA -0.455 57.730 58.200 -0.026 0.000 1.057 155 S CB 0.579 63.756 63.200 -0.038 0.000 1.021 155 S HN 0.516 nan 8.310 nan 0.000 0.485 156 G N 2.518 111.305 108.800 -0.022 0.000 3.134 156 G HA2 0.257 4.217 3.960 -0.000 0.000 0.158 156 G HA3 0.257 4.217 3.960 -0.000 0.000 0.158 156 G C 0.378 175.260 174.900 -0.030 0.000 1.334 156 G CA 0.014 45.100 45.100 -0.022 0.000 1.001 156 G HN 0.603 nan 8.290 nan 0.000 0.600 157 D N -1.058 119.323 120.400 -0.031 0.000 2.162 157 D HA 0.079 4.718 4.640 -0.000 0.000 0.205 157 D C 2.226 178.495 176.300 -0.051 0.000 0.964 157 D CA 1.614 55.592 54.000 -0.036 0.000 0.847 157 D CB -0.247 40.534 40.800 -0.031 0.000 0.988 157 D HN 0.364 nan 8.370 nan 0.000 0.480 158 G N -0.659 108.107 108.800 -0.056 0.000 3.062 158 G HA2 0.351 4.311 3.960 -0.000 0.000 0.228 158 G HA3 0.351 4.311 3.960 -0.000 0.000 0.228 158 G C -0.196 174.655 174.900 -0.082 0.000 1.094 158 G CA 0.235 45.291 45.100 -0.074 0.000 0.782 158 G HN 0.222 nan 8.290 nan 0.000 0.541 159 V N -0.257 119.608 119.914 -0.082 0.000 3.147 159 V HA 0.707 4.827 4.120 -0.000 0.000 0.299 159 V C -1.548 174.450 176.094 -0.161 0.000 1.302 159 V CA -0.416 61.802 62.300 -0.137 0.000 1.015 159 V CB 2.322 34.069 31.823 -0.126 0.000 1.086 159 V HN 0.013 nan 8.190 nan 0.000 0.437 160 T N 4.707 119.094 114.554 -0.277 0.000 2.861 160 T HA 0.725 5.075 4.350 -0.000 0.000 0.287 160 T C -1.268 173.190 174.700 -0.404 0.000 1.003 160 T CA -0.359 61.599 62.100 -0.238 0.000 0.977 160 T CB 0.870 69.629 68.868 -0.182 0.000 0.996 160 T HN 0.740 nan 8.240 nan 0.000 0.448 161 H N 1.891 120.920 119.070 -0.069 0.000 2.865 161 H HA 0.471 5.027 4.556 -0.000 0.000 0.372 161 H C -0.744 174.539 175.328 -0.074 0.000 1.173 161 H CA -0.814 55.191 56.048 -0.072 0.000 1.147 161 H CB 2.093 31.814 29.762 -0.070 0.000 1.805 161 H HN 0.515 nan 8.280 nan 0.000 0.553 162 N N 0.463 119.203 118.700 0.067 0.000 2.399 162 N HA 0.391 5.131 4.740 -0.000 0.000 0.280 162 N C -1.441 174.052 175.510 -0.028 0.000 1.008 162 N CA -0.399 52.648 53.050 -0.004 0.000 0.894 162 N CB 2.298 40.764 38.487 -0.035 0.000 1.273 162 N HN 0.113 nan 8.380 nan 0.000 0.486 163 V N 3.503 123.384 119.914 -0.056 0.000 2.409 163 V HA 0.492 4.612 4.120 -0.000 0.000 0.290 163 V C -2.421 173.610 176.094 -0.106 0.000 1.017 163 V CA -1.718 60.520 62.300 -0.102 0.000 0.841 163 V CB 1.669 33.416 31.823 -0.126 0.000 1.003 163 V HN 0.557 nan 8.190 nan 0.000 0.426 164 P HA 0.573 nan 4.420 nan 0.000 0.286 164 P C -0.858 176.385 177.300 -0.094 0.000 1.269 164 P CA -0.165 62.874 63.100 -0.102 0.000 0.787 164 P CB 0.911 32.535 31.700 -0.127 0.000 0.920 165 I N 3.314 123.867 120.570 -0.028 0.000 2.533 165 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 165 I C -1.035 175.158 176.117 0.126 0.000 1.056 165 I CA -0.894 60.407 61.300 0.001 0.000 1.057 165 I CB 2.058 40.034 38.000 -0.039 0.000 1.240 165 I HN 0.265 nan 8.210 nan 0.000 0.423 166 Y N 5.253 125.585 120.300 0.055 0.000 2.326 166 Y HA 0.295 4.845 4.550 -0.000 0.000 0.331 166 Y C 0.317 176.300 175.900 0.137 0.000 0.962 166 Y CA -0.611 57.548 58.100 0.099 0.000 1.167 166 Y CB 0.941 39.474 38.460 0.122 0.000 1.148 166 Y HN 0.607 nan 8.280 nan 0.000 0.463 167 E N 4.159 124.170 120.200 -0.314 0.000 2.328 167 E HA -0.285 4.065 4.350 -0.000 0.000 0.233 167 E C 1.132 177.772 176.600 0.067 0.000 1.219 167 E CA 1.403 57.712 56.400 -0.153 0.000 0.717 167 E CB -1.404 28.191 29.700 -0.175 0.000 1.210 167 E HN 1.218 nan 8.360 nan 0.000 0.381 168 G N -0.564 108.319 108.800 0.138 0.000 2.217 168 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.246 168 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.246 168 G C -0.145 174.870 174.900 0.193 0.000 0.990 168 G CA 0.280 45.515 45.100 0.225 0.000 0.627 168 G HN 0.368 nan 8.290 nan 0.000 0.522 169 Y N 2.241 122.591 120.300 0.085 0.000 2.383 169 Y HA 0.638 5.188 4.550 -0.000 0.000 0.344 169 Y C 0.398 176.328 175.900 0.051 0.000 0.986 169 Y CA -0.850 57.295 58.100 0.076 0.000 1.175 169 Y CB 0.823 39.348 38.460 0.108 0.000 1.152 169 Y HN 0.597 nan 8.280 nan 0.000 0.511 170 A N 7.572 130.030 122.820 -0.604 0.000 2.302 170 A HA 0.435 4.755 4.320 -0.000 0.000 0.295 170 A C -0.818 176.257 177.584 -0.847 0.000 1.235 170 A CA -0.670 51.050 52.037 -0.529 0.000 0.876 170 A CB -0.395 18.395 19.000 -0.351 0.000 1.133 170 A HN 0.848 nan 8.150 nan 0.000 0.533 171 L N 6.197 127.076 121.223 -0.574 0.000 2.515 171 L HA 0.161 4.501 4.340 -0.000 0.000 0.281 171 L C -0.925 175.665 176.870 -0.468 0.000 1.131 171 L CA -0.973 53.575 54.840 -0.486 0.000 0.905 171 L CB 0.361 42.203 42.059 -0.362 0.000 1.246 171 L HN 0.603 nan 8.230 nan 0.000 0.463 172 P HA -0.270 nan 4.420 nan 0.000 0.216 172 P C 1.184 178.395 177.300 -0.148 0.000 1.157 172 P CA 1.794 64.793 63.100 -0.168 0.000 0.880 172 P CB -0.242 31.440 31.700 -0.029 0.000 0.791 173 H N -0.950 118.098 119.070 -0.036 0.000 2.561 173 H HA 0.272 4.828 4.556 -0.000 0.000 0.278 173 H C 1.270 176.574 175.328 -0.041 0.000 1.014 173 H CA 1.072 57.103 56.048 -0.028 0.000 1.211 173 H CB -0.596 29.158 29.762 -0.014 0.000 1.365 173 H HN 0.145 nan 8.280 nan 0.000 0.594 174 A N 1.135 123.680 122.820 -0.459 0.000 2.390 174 A HA 0.285 4.605 4.320 -0.000 0.000 0.232 174 A C 0.999 178.473 177.584 -0.185 0.000 1.233 174 A CA -0.515 51.347 52.037 -0.291 0.000 0.907 174 A CB 0.097 18.879 19.000 -0.362 0.000 0.967 174 A HN 0.206 nan 8.150 nan 0.000 0.512 175 I N 0.882 121.352 120.570 -0.166 0.000 2.648 175 I HA 0.109 4.279 4.170 -0.000 0.000 0.284 175 I C -0.082 176.011 176.117 -0.040 0.000 1.153 175 I CA 0.248 61.489 61.300 -0.099 0.000 1.426 175 I CB 0.901 38.841 38.000 -0.099 0.000 1.381 175 I HN 0.170 nan 8.210 nan 0.000 0.571 176 M N 7.260 126.854 119.600 -0.010 0.000 2.181 176 M HA 0.371 4.851 4.480 -0.000 0.000 0.323 176 M C -0.514 175.801 176.300 0.025 0.000 1.004 176 M CA -0.381 54.913 55.300 -0.012 0.000 0.941 176 M CB 1.340 33.913 32.600 -0.046 0.000 1.579 176 M HN 0.386 nan 8.290 nan 0.000 0.427 177 R N 3.720 124.212 120.500 -0.013 0.000 2.343 177 R HA 0.705 5.045 4.340 -0.000 0.000 0.320 177 R C -1.917 174.269 176.300 -0.191 0.000 0.956 177 R CA -0.735 55.279 56.100 -0.143 0.000 0.836 177 R CB 1.059 31.332 30.300 -0.044 0.000 1.151 177 R HN 0.672 nan 8.270 nan 0.000 0.450 178 L N 4.204 125.266 121.223 -0.269 0.000 2.319 178 L HA 0.368 4.708 4.340 -0.000 0.000 0.281 178 L C -0.949 175.796 176.870 -0.208 0.000 1.005 178 L CA -0.226 54.494 54.840 -0.201 0.000 0.828 178 L CB 1.694 43.644 42.059 -0.182 0.000 1.227 178 L HN 0.600 nan 8.230 nan 0.000 0.415 179 D N 5.626 125.932 120.400 -0.157 0.000 2.671 179 D HA 0.281 4.921 4.640 -0.000 0.000 0.228 179 D C -0.954 175.272 176.300 -0.123 0.000 1.102 179 D CA 0.740 54.659 54.000 -0.135 0.000 1.044 179 D CB -0.337 40.402 40.800 -0.102 0.000 1.113 179 D HN 0.507 nan 8.370 nan 0.000 0.480 180 L N 0.526 121.667 121.223 -0.137 0.000 2.676 180 L HA 0.633 4.973 4.340 -0.000 0.000 0.262 180 L C -1.557 175.240 176.870 -0.122 0.000 0.932 180 L CA -0.258 54.507 54.840 -0.125 0.000 0.932 180 L CB 1.129 43.104 42.059 -0.140 0.000 1.355 180 L HN 0.169 nan 8.230 nan 0.000 0.421 181 A N 2.783 125.546 122.820 -0.095 0.000 2.594 181 A HA 0.689 5.009 4.320 -0.000 0.000 0.307 181 A C 0.836 178.397 177.584 -0.038 0.000 1.203 181 A CA 0.048 52.042 52.037 -0.071 0.000 0.644 181 A CB 0.285 19.242 19.000 -0.073 0.000 1.349 181 A HN 0.895 nan 8.150 nan 0.000 0.510 182 G N -0.126 108.667 108.800 -0.012 0.000 2.606 182 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.221 182 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.221 182 G C 1.463 176.363 174.900 0.000 0.000 1.152 182 G CA 1.775 46.884 45.100 0.015 0.000 0.765 182 G HN 0.826 nan 8.290 nan 0.000 0.595 183 R N 0.339 120.823 120.500 -0.028 0.000 2.103 183 R HA -0.109 4.231 4.340 -0.000 0.000 0.242 183 R C 2.241 178.525 176.300 -0.027 0.000 1.142 183 R CA 1.950 58.026 56.100 -0.040 0.000 0.960 183 R CB -0.259 29.996 30.300 -0.075 0.000 0.858 183 R HN 0.453 nan 8.270 nan 0.000 0.439 184 D N 0.081 120.464 120.400 -0.029 0.000 2.149 184 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 184 D C 1.967 178.284 176.300 0.028 0.000 0.972 184 D CA 1.014 55.005 54.000 -0.015 0.000 0.835 184 D CB 0.031 40.803 40.800 -0.047 0.000 0.966 184 D HN 0.315 nan 8.370 nan 0.000 0.476 185 L N 0.893 122.133 121.223 0.028 0.000 2.056 185 L HA -0.118 4.221 4.340 -0.000 0.000 0.207 185 L C 2.668 179.590 176.870 0.087 0.000 1.078 185 L CA 0.996 55.881 54.840 0.075 0.000 0.749 185 L CB -0.847 41.253 42.059 0.069 0.000 0.901 185 L HN -0.022 nan 8.230 nan 0.000 0.433 186 T N -0.640 113.938 114.554 0.039 0.000 2.684 186 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 186 T C 1.479 176.170 174.700 -0.015 0.000 1.036 186 T CA 1.722 63.818 62.100 -0.007 0.000 1.148 186 T CB -0.255 68.600 68.868 -0.021 0.000 0.863 186 T HN 0.285 nan 8.240 nan 0.000 0.436 187 D N -0.289 120.120 120.400 0.014 0.000 2.178 187 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 187 D C 1.619 177.952 176.300 0.056 0.000 0.980 187 D CA 0.772 54.785 54.000 0.022 0.000 0.842 187 D CB -0.271 40.544 40.800 0.025 0.000 0.948 187 D HN 0.459 nan 8.370 nan 0.000 0.472 188 Y N 0.875 121.153 120.300 -0.038 0.000 2.243 188 Y HA -0.058 4.492 4.550 -0.000 0.000 0.293 188 Y C 1.941 177.814 175.900 -0.046 0.000 1.124 188 Y CA 0.679 58.762 58.100 -0.028 0.000 1.159 188 Y CB -0.418 38.035 38.460 -0.011 0.000 1.008 188 Y HN -0.070 nan 8.280 nan 0.000 0.527 189 L N 0.008 121.140 121.223 -0.150 0.000 2.353 189 L HA -0.155 4.185 4.340 -0.000 0.000 0.220 189 L C 1.977 178.674 176.870 -0.288 0.000 1.133 189 L CA 1.595 56.273 54.840 -0.271 0.000 0.798 189 L CB -0.601 41.356 42.059 -0.171 0.000 0.922 189 L HN 0.350 nan 8.230 nan 0.000 0.445 190 M N -1.096 118.380 119.600 -0.206 0.000 2.193 190 M HA -0.151 4.329 4.480 -0.000 0.000 0.265 190 M C 2.283 178.535 176.300 -0.079 0.000 1.071 190 M CA 1.501 56.716 55.300 -0.142 0.000 1.140 190 M CB -0.186 32.380 32.600 -0.057 0.000 1.369 190 M HN 0.196 nan 8.290 nan 0.000 0.423 191 K N 1.404 121.730 120.400 -0.124 0.000 2.026 191 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 191 K C 1.733 178.237 176.600 -0.160 0.000 1.048 191 K CA 1.685 57.907 56.287 -0.107 0.000 0.929 191 K CB -0.326 32.121 32.500 -0.090 0.000 0.713 191 K HN 0.500 nan 8.250 nan 0.000 0.439 192 I N -1.365 119.004 120.570 -0.335 0.000 2.830 192 I HA -0.111 4.059 4.170 -0.000 0.000 0.263 192 I C 1.679 177.712 176.117 -0.139 0.000 1.230 192 I CA 0.576 61.699 61.300 -0.295 0.000 1.480 192 I CB -0.057 37.647 38.000 -0.494 0.000 1.095 192 I HN 0.051 nan 8.210 nan 0.000 0.455 193 L N 1.248 122.415 121.223 -0.093 0.000 2.162 193 L HA 0.010 4.350 4.340 -0.000 0.000 0.205 193 L C 2.536 179.552 176.870 0.244 0.000 1.086 193 L CA 1.881 56.764 54.840 0.071 0.000 0.778 193 L CB -0.944 41.089 42.059 -0.043 0.000 0.928 193 L HN 0.211 nan 8.230 nan 0.000 0.446 194 T N -0.814 113.849 114.554 0.181 0.000 2.821 194 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 194 T C 1.658 176.401 174.700 0.072 0.000 1.046 194 T CA 1.292 63.494 62.100 0.171 0.000 1.139 194 T CB -0.065 68.873 68.868 0.116 0.000 0.871 194 T HN 0.381 nan 8.240 nan 0.000 0.454 195 E N 0.711 120.923 120.200 0.019 0.000 2.153 195 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 195 E C 2.154 178.737 176.600 -0.028 0.000 0.988 195 E CA 0.506 56.895 56.400 -0.018 0.000 0.811 195 E CB -0.082 29.591 29.700 -0.046 0.000 0.746 195 E HN 0.259 nan 8.360 nan 0.000 0.466 196 R N 0.234 120.732 120.500 -0.004 0.000 2.346 196 R HA -0.027 4.313 4.340 -0.000 0.000 0.199 196 R C 0.127 176.333 176.300 -0.158 0.000 1.015 196 R CA 0.619 56.697 56.100 -0.038 0.000 1.058 196 R CB -0.126 30.197 30.300 0.039 0.000 0.921 196 R HN 0.232 nan 8.270 nan 0.000 0.475 197 G N 0.183 108.899 108.800 -0.139 0.000 2.467 197 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 197 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 197 G C -0.996 173.667 174.900 -0.396 0.000 1.127 197 G CA -0.331 44.621 45.100 -0.247 0.000 0.924 197 G HN 0.259 nan 8.290 nan 0.000 0.499 198 Y N -0.998 119.299 120.300 -0.005 0.000 2.644 198 Y HA 0.779 5.329 4.550 -0.000 0.000 0.338 198 Y C 0.218 176.063 175.900 -0.092 0.000 1.119 198 Y CA -0.931 57.144 58.100 -0.043 0.000 1.060 198 Y CB 1.960 40.460 38.460 0.067 0.000 1.294 198 Y HN 0.397 nan 8.280 nan 0.000 0.472 199 S N 1.500 117.148 115.700 -0.086 0.000 2.669 199 S HA 0.685 5.155 4.470 -0.000 0.000 0.315 199 S C -1.810 172.554 174.600 -0.393 0.000 1.106 199 S CA -0.305 57.801 58.200 -0.156 0.000 1.107 199 S CB -0.505 62.618 63.200 -0.128 0.000 0.990 199 S HN 0.447 nan 8.310 nan 0.000 0.471 200 F N 4.431 124.393 119.950 0.021 0.000 2.646 200 F HA 0.366 4.893 4.527 -0.000 0.000 0.364 200 F C 0.772 176.568 175.800 -0.006 0.000 1.137 200 F CA -0.632 57.366 58.000 -0.004 0.000 1.085 200 F CB 1.852 40.834 39.000 -0.030 0.000 1.331 200 F HN 0.470 nan 8.300 nan 0.000 0.472 201 V N -1.853 118.142 119.914 0.135 0.000 3.180 201 V HA 0.147 4.267 4.120 -0.000 0.000 0.246 201 V C 0.762 176.897 176.094 0.067 0.000 1.545 201 V CA 0.478 62.828 62.300 0.085 0.000 1.138 201 V CB 0.216 32.068 31.823 0.048 0.000 0.978 201 V HN 0.501 nan 8.190 nan 0.000 0.437 202 T N 0.283 114.873 114.554 0.061 0.000 2.766 202 T HA 0.234 4.584 4.350 -0.000 0.000 0.295 202 T C 1.490 176.227 174.700 0.062 0.000 1.024 202 T CA 0.913 63.043 62.100 0.050 0.000 1.018 202 T CB 0.929 69.819 68.868 0.036 0.000 1.002 202 T HN 0.736 nan 8.240 nan 0.000 0.532 203 T N -1.320 113.265 114.554 0.051 0.000 2.867 203 T HA -0.017 4.333 4.350 -0.000 0.000 0.268 203 T C 2.285 177.021 174.700 0.059 0.000 1.057 203 T CA 0.843 62.976 62.100 0.054 0.000 1.136 203 T CB -0.906 67.992 68.868 0.049 0.000 0.874 203 T HN 0.822 nan 8.240 nan 0.000 0.466 204 A N 1.807 124.662 122.820 0.059 0.000 1.930 204 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 204 A C 2.279 179.923 177.584 0.099 0.000 1.175 204 A CA 1.393 53.469 52.037 0.065 0.000 0.627 204 A CB -0.631 18.401 19.000 0.052 0.000 0.815 204 A HN 0.624 nan 8.150 nan 0.000 0.443 205 E N -0.769 119.507 120.200 0.127 0.000 2.150 205 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 205 E C 2.184 178.902 176.600 0.196 0.000 0.985 205 E CA 1.122 57.671 56.400 0.247 0.000 0.814 205 E CB -0.080 29.779 29.700 0.265 0.000 0.752 205 E HN 0.545 nan 8.360 nan 0.000 0.466 206 R N 1.537 122.100 120.500 0.105 0.000 2.080 206 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 206 R C 1.807 178.113 176.300 0.009 0.000 1.137 206 R CA 1.615 57.740 56.100 0.041 0.000 0.943 206 R CB -0.226 30.098 30.300 0.040 0.000 0.846 206 R HN 0.001 nan 8.270 nan 0.000 0.431 207 E N 0.302 120.522 120.200 0.033 0.000 2.204 207 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 207 E C 2.086 178.696 176.600 0.017 0.000 0.989 207 E CA 1.056 57.471 56.400 0.025 0.000 0.824 207 E CB -0.158 29.568 29.700 0.042 0.000 0.756 207 E HN 0.483 nan 8.360 nan 0.000 0.477 208 I N 0.303 120.898 120.570 0.042 0.000 2.163 208 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 208 I C 2.282 178.305 176.117 -0.156 0.000 1.081 208 I CA 0.731 62.061 61.300 0.051 0.000 1.353 208 I CB -0.216 37.904 38.000 0.199 0.000 1.054 208 I HN -0.065 nan 8.210 nan 0.000 0.407 209 V N 0.891 120.641 119.914 -0.273 0.000 2.392 209 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 209 V C 2.588 178.518 176.094 -0.273 0.000 1.059 209 V CA 1.884 63.913 62.300 -0.451 0.000 1.051 209 V CB -0.905 30.638 31.823 -0.467 0.000 0.658 209 V HN 0.426 nan 8.190 nan 0.000 0.455 210 R N 0.184 120.594 120.500 -0.151 0.000 2.091 210 R HA -0.246 4.094 4.340 -0.000 0.000 0.238 210 R C 2.105 178.349 176.300 -0.093 0.000 1.136 210 R CA 2.331 58.376 56.100 -0.091 0.000 0.959 210 R CB -0.371 29.904 30.300 -0.042 0.000 0.856 210 R HN 0.641 nan 8.270 nan 0.000 0.437 211 D N -0.195 120.153 120.400 -0.087 0.000 2.117 211 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 211 D C 1.905 178.125 176.300 -0.133 0.000 0.982 211 D CA 1.204 55.181 54.000 -0.039 0.000 0.828 211 D CB 0.061 40.916 40.800 0.091 0.000 0.967 211 D HN 0.284 nan 8.370 nan 0.000 0.464 212 I N 0.381 120.709 120.570 -0.402 0.000 2.208 212 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 212 I C 2.500 178.482 176.117 -0.226 0.000 1.097 212 I CA 1.031 61.996 61.300 -0.558 0.000 1.363 212 I CB -0.363 37.169 38.000 -0.781 0.000 1.051 212 I HN 0.063 nan 8.210 nan 0.000 0.413 213 K N 1.332 121.631 120.400 -0.167 0.000 2.063 213 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 213 K C 1.833 178.433 176.600 -0.001 0.000 1.048 213 K CA 1.745 58.014 56.287 -0.030 0.000 0.928 213 K CB -0.021 32.478 32.500 -0.002 0.000 0.713 213 K HN 0.413 nan 8.250 nan 0.000 0.442 214 E N -0.125 120.038 120.200 -0.061 0.000 2.285 214 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 214 E C 1.736 178.307 176.600 -0.047 0.000 0.997 214 E CA 0.762 57.103 56.400 -0.099 0.000 0.845 214 E CB 0.229 29.874 29.700 -0.092 0.000 0.782 214 E HN 0.306 nan 8.360 nan 0.000 0.491 215 K N -0.114 120.288 120.400 0.003 0.000 2.244 215 K HA 0.099 4.419 4.320 -0.000 0.000 0.200 215 K C 1.106 177.756 176.600 0.082 0.000 1.052 215 K CA 0.292 56.609 56.287 0.051 0.000 0.980 215 K CB 0.605 33.169 32.500 0.107 0.000 0.838 215 K HN -0.028 nan 8.250 nan 0.000 0.481 216 L N 0.278 121.550 121.223 0.083 0.000 2.906 216 L HA 0.216 4.556 4.340 -0.000 0.000 0.255 216 L C 0.167 177.158 176.870 0.201 0.000 1.166 216 L CA 0.046 54.967 54.840 0.134 0.000 0.977 216 L CB -0.376 41.745 42.059 0.104 0.000 1.313 216 L HN 0.078 nan 8.230 nan 0.000 0.549 217 C N 0.741 120.168 119.300 0.212 0.000 2.382 217 C HA 0.638 5.098 4.460 -0.000 0.000 0.363 217 C C 0.171 175.446 174.990 0.474 0.000 1.213 217 C CA -0.335 58.852 59.018 0.281 0.000 2.363 217 C CB 0.683 28.632 27.740 0.347 0.000 2.397 217 C HN 0.516 nan 8.230 nan 0.000 0.573 218 Y N -1.073 119.412 120.300 0.307 0.000 2.656 218 Y HA 0.694 5.244 4.550 -0.000 0.000 0.334 218 Y C -1.341 174.690 175.900 0.219 0.000 1.179 218 Y CA -1.315 56.958 58.100 0.288 0.000 1.050 218 Y CB 0.274 38.862 38.460 0.213 0.000 1.308 218 Y HN 0.296 nan 8.280 nan 0.000 0.456 219 V N 2.382 122.516 119.914 0.367 0.000 2.427 219 V HA 0.782 4.902 4.120 -0.000 0.000 0.286 219 V C 0.277 176.522 176.094 0.251 0.000 1.034 219 V CA -0.351 62.063 62.300 0.190 0.000 0.893 219 V CB 0.930 32.855 31.823 0.170 0.000 0.982 219 V HN 1.044 nan 8.190 nan 0.000 0.452 220 A N 3.934 126.822 122.820 0.114 0.000 2.328 220 A HA 0.514 4.834 4.320 -0.000 0.000 0.284 220 A C 0.818 178.370 177.584 -0.053 0.000 1.160 220 A CA -0.373 51.691 52.037 0.045 0.000 0.818 220 A CB 0.544 19.449 19.000 -0.157 0.000 1.087 220 A HN 0.833 nan 8.150 nan 0.000 0.504 221 L N 1.198 122.389 121.223 -0.053 0.000 2.042 221 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 221 L C 0.350 177.149 176.870 -0.119 0.000 1.076 221 L CA 2.238 57.020 54.840 -0.096 0.000 0.749 221 L CB -0.263 41.756 42.059 -0.067 0.000 0.893 221 L HN 0.748 nan 8.230 nan 0.000 0.432 222 D N -1.684 118.659 120.400 -0.095 0.000 2.440 222 D HA 0.055 4.695 4.640 -0.000 0.000 0.252 222 D C 0.782 177.050 176.300 -0.053 0.000 1.180 222 D CA -0.515 53.440 54.000 -0.075 0.000 0.894 222 D CB 0.487 41.240 40.800 -0.078 0.000 1.111 222 D HN 0.022 nan 8.370 nan 0.000 0.544 223 F N 3.530 123.387 119.950 -0.156 0.000 2.015 223 F HA -0.207 4.319 4.527 -0.000 0.000 0.297 223 F C 1.782 177.546 175.800 -0.060 0.000 1.141 223 F CA 1.973 59.912 58.000 -0.103 0.000 1.192 223 F CB -0.100 38.888 39.000 -0.020 0.000 0.957 223 F HN 0.471 nan 8.300 nan 0.000 0.491 224 E N -0.122 119.971 120.200 -0.177 0.000 2.048 224 E HA -0.315 4.035 4.350 -0.000 0.000 0.202 224 E C 1.955 178.427 176.600 -0.213 0.000 1.021 224 E CA 1.783 58.041 56.400 -0.236 0.000 0.825 224 E CB -0.533 29.127 29.700 -0.067 0.000 0.756 224 E HN 0.422 nan 8.360 nan 0.000 0.454 225 N N 0.624 119.236 118.700 -0.148 0.000 2.061 225 N HA -0.220 4.520 4.740 -0.000 0.000 0.193 225 N C 1.749 177.156 175.510 -0.173 0.000 1.030 225 N CA 1.502 54.474 53.050 -0.129 0.000 0.856 225 N CB -0.225 38.202 38.487 -0.100 0.000 1.023 225 N HN 0.105 nan 8.380 nan 0.000 0.424 226 E N -0.127 119.910 120.200 -0.271 0.000 2.110 226 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 226 E C 1.785 178.179 176.600 -0.343 0.000 0.988 226 E CA 0.839 56.990 56.400 -0.415 0.000 0.804 226 E CB -0.171 29.078 29.700 -0.751 0.000 0.745 226 E HN 0.244 nan 8.360 nan 0.000 0.458 227 M N -0.315 119.094 119.600 -0.318 0.000 2.175 227 M HA 0.003 4.483 4.480 -0.000 0.000 0.264 227 M C 1.890 178.171 176.300 -0.032 0.000 1.063 227 M CA 1.776 57.018 55.300 -0.096 0.000 1.119 227 M CB -0.300 32.053 32.600 -0.411 0.000 1.377 227 M HN 0.175 nan 8.290 nan 0.000 0.415 228 A N -1.487 121.286 122.820 -0.079 0.000 1.898 228 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 228 A C 2.134 179.712 177.584 -0.010 0.000 1.183 228 A CA 1.941 53.953 52.037 -0.041 0.000 0.622 228 A CB -1.268 17.701 19.000 -0.052 0.000 0.824 228 A HN 0.508 nan 8.150 nan 0.000 0.444 229 T N 0.661 115.204 114.554 -0.019 0.000 2.737 229 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 229 T C 2.136 176.869 174.700 0.055 0.000 1.040 229 T CA 1.762 63.866 62.100 0.006 0.000 1.142 229 T CB -0.418 68.442 68.868 -0.014 0.000 0.861 229 T HN 0.588 nan 8.240 nan 0.000 0.456 230 A N 1.371 124.259 122.820 0.113 0.000 1.872 230 A HA 0.311 4.631 4.320 -0.000 0.000 0.214 230 A C 2.640 180.274 177.584 0.083 0.000 1.187 230 A CA 1.525 53.656 52.037 0.156 0.000 0.614 230 A CB -1.088 18.088 19.000 0.293 0.000 0.826 230 A HN 0.499 nan 8.150 nan 0.000 0.442 231 A N -0.779 122.076 122.820 0.058 0.000 2.125 231 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 231 A C 2.298 179.893 177.584 0.018 0.000 1.156 231 A CA 1.949 54.001 52.037 0.025 0.000 0.671 231 A CB -0.480 18.525 19.000 0.007 0.000 0.794 231 A HN 0.433 nan 8.150 nan 0.000 0.459 232 S N -1.142 114.570 115.700 0.021 0.000 2.387 232 S HA 0.104 4.574 4.470 -0.000 0.000 0.221 232 S C 1.357 175.968 174.600 0.019 0.000 1.041 232 S CA 0.840 59.049 58.200 0.014 0.000 0.959 232 S CB -0.062 63.142 63.200 0.007 0.000 0.843 232 S HN 0.877 nan 8.310 nan 0.000 0.488 233 S N -0.499 115.219 115.700 0.029 0.000 3.629 233 S HA 0.636 5.106 4.470 -0.000 0.000 0.319 233 S C 0.132 174.761 174.600 0.047 0.000 1.149 233 S CA -0.611 57.608 58.200 0.032 0.000 1.099 233 S CB 1.031 64.246 63.200 0.025 0.000 1.433 233 S HN 0.135 nan 8.310 nan 0.000 0.736 234 S N -0.021 115.707 115.700 0.047 0.000 3.339 234 S HA 0.716 5.186 4.470 -0.000 0.000 0.221 234 S C 0.513 175.155 174.600 0.069 0.000 1.059 234 S CA 0.101 58.338 58.200 0.061 0.000 1.365 234 S CB -0.081 63.150 63.200 0.051 0.000 1.065 234 S HN 1.193 nan 8.310 nan 0.000 0.618 235 S N -0.191 115.547 115.700 0.063 0.000 2.156 235 S HA -0.150 4.320 4.470 -0.000 0.000 0.234 235 S C 0.602 175.255 174.600 0.089 0.000 1.141 235 S CA 1.318 59.553 58.200 0.057 0.000 1.592 235 S CB -1.270 61.953 63.200 0.038 0.000 2.054 235 S HN 0.538 nan 8.310 nan 0.000 0.586 236 L N 1.224 122.528 121.223 0.135 0.000 2.791 236 L HA 0.305 4.645 4.340 -0.000 0.000 0.239 236 L C 0.220 177.220 176.870 0.217 0.000 1.203 236 L CA 0.285 55.267 54.840 0.237 0.000 1.002 236 L CB 0.057 42.321 42.059 0.341 0.000 1.295 236 L HN 0.295 nan 8.230 nan 0.000 0.504 237 E N 0.951 121.237 120.200 0.144 0.000 2.199 237 E HA 0.484 4.834 4.350 -0.000 0.000 0.269 237 E C -0.655 176.010 176.600 0.107 0.000 0.899 237 E CA -0.703 55.767 56.400 0.117 0.000 0.772 237 E CB 2.648 32.403 29.700 0.091 0.000 1.155 237 E HN -0.050 nan 8.360 nan 0.000 0.408 238 K N 0.845 121.310 120.400 0.108 0.000 2.395 238 K HA 0.487 4.807 4.320 -0.000 0.000 0.245 238 K C -0.579 176.082 176.600 0.103 0.000 1.017 238 K CA -0.761 55.589 56.287 0.104 0.000 0.852 238 K CB 2.140 34.712 32.500 0.121 0.000 1.311 238 K HN 0.628 nan 8.250 nan 0.000 0.452 239 S N 0.127 115.888 115.700 0.103 0.000 2.482 239 S HA 0.541 5.011 4.470 -0.000 0.000 0.303 239 S C -1.136 173.551 174.600 0.144 0.000 1.091 239 S CA -0.731 57.533 58.200 0.106 0.000 1.057 239 S CB 1.000 64.241 63.200 0.068 0.000 1.031 239 S HN 0.581 nan 8.310 nan 0.000 0.485 240 Y N 1.308 121.611 120.300 0.005 0.000 2.361 240 Y HA 0.468 5.018 4.550 -0.000 0.000 0.337 240 Y C -0.414 175.486 175.900 -0.000 0.000 0.965 240 Y CA -0.632 57.467 58.100 -0.003 0.000 1.091 240 Y CB 1.581 40.028 38.460 -0.022 0.000 1.182 240 Y HN 0.904 nan 8.280 nan 0.000 0.450 241 E N 6.870 126.775 120.200 -0.490 0.000 2.130 241 E HA 0.325 4.675 4.350 -0.000 0.000 0.284 241 E C -0.909 175.477 176.600 -0.355 0.000 1.018 241 E CA -0.380 55.834 56.400 -0.310 0.000 0.817 241 E CB 0.665 30.226 29.700 -0.232 0.000 1.078 241 E HN 0.758 nan 8.360 nan 0.000 0.396 242 L N 5.297 126.479 121.223 -0.069 0.000 2.479 242 L HA 0.177 4.517 4.340 -0.000 0.000 0.248 242 L C -1.488 175.378 176.870 -0.006 0.000 1.205 242 L CA -1.647 53.221 54.840 0.047 0.000 0.817 242 L CB 0.010 42.128 42.059 0.099 0.000 1.162 242 L HN 0.517 nan 8.230 nan 0.000 0.486 243 P HA -0.111 nan 4.420 nan 0.000 0.220 243 P C 0.639 177.940 177.300 0.001 0.000 1.148 243 P CA 0.883 63.989 63.100 0.010 0.000 0.803 243 P CB 0.156 31.874 31.700 0.031 0.000 0.782 244 D N -1.207 119.197 120.400 0.007 0.000 2.149 244 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 244 D C 1.820 178.117 176.300 -0.005 0.000 0.990 244 D CA 2.014 56.014 54.000 0.001 0.000 0.839 244 D CB -0.591 40.211 40.800 0.003 0.000 0.948 244 D HN 0.219 nan 8.370 nan 0.000 0.460 245 G N -0.484 108.309 108.800 -0.012 0.000 2.195 245 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.224 245 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.224 245 G C 0.282 175.175 174.900 -0.012 0.000 0.990 245 G CA 0.012 45.100 45.100 -0.020 0.000 0.639 245 G HN 0.350 nan 8.290 nan 0.000 0.514 246 Q N 1.216 121.017 119.800 0.001 0.000 2.296 246 Q HA 0.464 4.804 4.340 -0.000 0.000 0.262 246 Q C 0.442 176.456 176.000 0.023 0.000 0.981 246 Q CA 0.244 56.058 55.803 0.017 0.000 0.905 246 Q CB 1.397 30.150 28.738 0.026 0.000 1.186 246 Q HN 1.030 nan 8.270 nan 0.000 0.399 247 V N 3.863 123.795 119.914 0.030 0.000 2.472 247 V HA 0.657 4.777 4.120 -0.000 0.000 0.290 247 V C 0.092 176.231 176.094 0.076 0.000 1.037 247 V CA -0.731 61.591 62.300 0.038 0.000 0.908 247 V CB 1.035 32.869 31.823 0.019 0.000 0.985 247 V HN 0.681 nan 8.190 nan 0.000 0.454 248 I N 1.617 122.238 120.570 0.086 0.000 3.023 248 I HA 0.842 5.012 4.170 -0.000 0.000 0.312 248 I C -0.145 176.037 176.117 0.108 0.000 1.056 248 I CA -0.553 60.801 61.300 0.090 0.000 1.033 248 I CB 2.440 40.357 38.000 -0.139 0.000 1.233 248 I HN 0.549 nan 8.210 nan 0.000 0.462 249 T N 3.649 118.292 114.554 0.148 0.000 2.812 249 T HA 0.611 4.961 4.350 -0.000 0.000 0.282 249 T C -0.332 174.437 174.700 0.115 0.000 0.990 249 T CA -0.251 61.925 62.100 0.127 0.000 0.960 249 T CB 1.234 70.177 68.868 0.126 0.000 0.948 249 T HN 0.372 nan 8.240 nan 0.000 0.438 250 I N 2.619 123.231 120.570 0.071 0.000 2.321 250 I HA 0.519 4.689 4.170 -0.000 0.000 0.291 250 I C 1.152 177.290 176.117 0.035 0.000 0.998 250 I CA -0.368 60.948 61.300 0.027 0.000 1.227 250 I CB 1.368 39.357 38.000 -0.018 0.000 1.368 250 I HN 0.766 nan 8.210 nan 0.000 0.466 251 G N 4.143 112.945 108.800 0.004 0.000 3.380 251 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.188 251 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.188 251 G C 0.736 175.560 174.900 -0.127 0.000 1.892 251 G CA -0.020 45.076 45.100 -0.007 0.000 0.912 251 G HN 0.770 nan 8.290 nan 0.000 0.609 252 N N 0.881 119.439 118.700 -0.237 0.000 2.571 252 N HA -0.056 4.684 4.740 -0.000 0.000 0.189 252 N C 1.426 176.397 175.510 -0.899 0.000 1.154 252 N CA 0.956 53.576 53.050 -0.717 0.000 0.907 252 N CB -0.015 38.234 38.487 -0.397 0.000 0.977 252 N HN 0.474 nan 8.380 nan 0.000 0.449 253 E N 1.646 121.580 120.200 -0.443 0.000 2.418 253 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 253 E C 1.417 177.819 176.600 -0.329 0.000 1.026 253 E CA 0.311 56.511 56.400 -0.332 0.000 0.862 253 E CB -0.219 29.351 29.700 -0.218 0.000 0.799 253 E HN 0.537 nan 8.360 nan 0.000 0.518 254 R N 0.403 120.678 120.500 -0.374 0.000 2.096 254 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 254 R C 1.899 177.980 176.300 -0.365 0.000 1.127 254 R CA 1.943 57.897 56.100 -0.244 0.000 0.968 254 R CB -0.350 29.922 30.300 -0.046 0.000 0.861 254 R HN 0.361 nan 8.270 nan 0.000 0.440 255 F N -1.965 117.767 119.950 -0.363 0.000 2.724 255 F HA 0.384 4.911 4.527 -0.000 0.000 0.306 255 F C 1.747 177.556 175.800 0.015 0.000 1.100 255 F CA -0.628 57.161 58.000 -0.351 0.000 1.255 255 F CB -0.105 38.594 39.000 -0.501 0.000 1.072 255 F HN -0.316 nan 8.300 nan 0.000 0.589 256 R N 0.331 120.798 120.500 -0.055 0.000 2.115 256 R HA -0.105 4.235 4.340 -0.000 0.000 0.230 256 R C 2.272 178.776 176.300 0.340 0.000 1.111 256 R CA 1.334 57.614 56.100 0.300 0.000 0.976 256 R CB -1.001 29.388 30.300 0.148 0.000 0.870 256 R HN 0.548 nan 8.270 nan 0.000 0.445 257 C N 1.477 120.870 119.300 0.156 0.000 2.442 257 C HA -0.014 4.445 4.460 -0.000 0.000 0.279 257 C C -0.636 174.347 174.990 -0.012 0.000 1.237 257 C CA 0.670 59.807 59.018 0.199 0.000 1.722 257 C CB -1.007 26.763 27.740 0.051 0.000 2.056 257 C HN 0.224 nan 8.230 nan 0.000 0.469 258 P HA -0.049 nan 4.420 nan 0.000 0.223 258 P C 1.242 178.398 177.300 -0.239 0.000 1.151 258 P CA 1.354 64.162 63.100 -0.486 0.000 0.787 258 P CB -0.241 30.964 31.700 -0.826 0.000 0.788 259 E N -0.017 120.089 120.200 -0.156 0.000 2.209 259 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 259 E C 1.841 178.144 176.600 -0.495 0.000 0.993 259 E CA 1.740 57.973 56.400 -0.277 0.000 0.819 259 E CB -1.269 28.151 29.700 -0.466 0.000 0.745 259 E HN 0.202 nan 8.360 nan 0.000 0.477 260 T N -1.436 112.833 114.554 -0.475 0.000 3.007 260 T HA -0.069 4.281 4.350 -0.000 0.000 0.270 260 T C 1.813 176.269 174.700 -0.406 0.000 1.107 260 T CA 0.876 62.633 62.100 -0.573 0.000 1.118 260 T CB -0.305 68.278 68.868 -0.476 0.000 0.889 260 T HN 0.232 nan 8.240 nan 0.000 0.506 261 L N -0.925 120.085 121.223 -0.355 0.000 2.083 261 L HA 0.063 4.403 4.340 -0.000 0.000 0.209 261 L C 2.216 178.784 176.870 -0.503 0.000 1.083 261 L CA 1.414 55.993 54.840 -0.434 0.000 0.752 261 L CB -0.493 41.234 42.059 -0.554 0.000 0.899 261 L HN 0.285 nan 8.230 nan 0.000 0.433 262 F N -0.784 119.009 119.950 -0.263 0.000 2.569 262 F HA 0.025 4.552 4.527 -0.000 0.000 0.295 262 F C 1.098 176.768 175.800 -0.217 0.000 1.115 262 F CA 0.345 58.230 58.000 -0.191 0.000 1.450 262 F CB 0.146 38.923 39.000 -0.372 0.000 1.107 262 F HN 0.044 nan 8.300 nan 0.000 0.563 263 Q N 0.426 120.033 119.800 -0.322 0.000 2.907 263 Q HA 0.201 4.541 4.340 -0.000 0.000 0.262 263 Q C -2.168 173.584 176.000 -0.412 0.000 0.997 263 Q CA -1.605 53.941 55.803 -0.429 0.000 0.797 263 Q CB 1.053 29.289 28.738 -0.837 0.000 1.228 263 Q HN 0.027 nan 8.270 nan 0.000 0.466 264 P HA -0.216 nan 4.420 nan 0.000 0.227 264 P C 1.228 178.454 177.300 -0.123 0.000 1.145 264 P CA 1.360 64.347 63.100 -0.188 0.000 0.769 264 P CB 0.197 31.813 31.700 -0.140 0.000 0.769 265 S N -2.447 113.205 115.700 -0.081 0.000 2.489 265 S HA -0.022 4.448 4.470 -0.000 0.000 0.228 265 S C 1.745 176.423 174.600 0.130 0.000 0.995 265 S CA 0.177 58.391 58.200 0.023 0.000 0.934 265 S CB -1.590 61.643 63.200 0.056 0.000 0.771 265 S HN 0.164 nan 8.310 nan 0.000 0.522 266 F N 2.049 121.882 119.950 -0.196 0.000 2.373 266 F HA 0.081 4.608 4.527 -0.000 0.000 0.300 266 F C 1.604 177.240 175.800 -0.273 0.000 1.080 266 F CA 0.536 58.377 58.000 -0.264 0.000 1.417 266 F CB -0.089 38.600 39.000 -0.519 0.000 1.070 266 F HN 0.372 nan 8.300 nan 0.000 0.546 267 I N -3.610 116.934 120.570 -0.043 0.000 3.817 267 I HA 0.496 4.666 4.170 -0.000 0.000 0.325 267 I C 1.020 177.133 176.117 -0.006 0.000 1.550 267 I CA 0.121 61.400 61.300 -0.035 0.000 1.100 267 I CB 0.246 38.194 38.000 -0.086 0.000 1.216 267 I HN 0.013 nan 8.210 nan 0.000 0.481 268 G N 2.182 110.989 108.800 0.010 0.000 2.179 268 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.257 268 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.257 268 G C 0.036 174.930 174.900 -0.010 0.000 1.010 268 G CA 0.621 45.726 45.100 0.008 0.000 0.736 268 G HN 0.584 nan 8.290 nan 0.000 0.513 269 M N 0.845 120.428 119.600 -0.028 0.000 2.157 269 M HA 0.400 4.880 4.480 -0.000 0.000 0.354 269 M C -0.337 175.940 176.300 -0.039 0.000 1.170 269 M CA -0.547 54.728 55.300 -0.042 0.000 1.060 269 M CB 0.593 33.154 32.600 -0.066 0.000 1.615 269 M HN -0.022 nan 8.290 nan 0.000 0.460 270 E N 4.010 124.191 120.200 -0.032 0.000 2.026 270 E HA 0.259 4.609 4.350 -0.000 0.000 0.253 270 E C -0.960 175.617 176.600 -0.038 0.000 1.056 270 E CA -0.121 56.262 56.400 -0.028 0.000 0.927 270 E CB 0.238 29.928 29.700 -0.017 0.000 1.172 270 E HN 0.685 nan 8.360 nan 0.000 0.445 271 S N -0.612 115.057 115.700 -0.052 0.000 2.596 271 S HA 0.752 5.222 4.470 -0.000 0.000 0.270 271 S C -0.238 174.316 174.600 -0.077 0.000 1.155 271 S CA -0.866 57.296 58.200 -0.063 0.000 0.827 271 S CB 1.642 64.798 63.200 -0.073 0.000 1.130 271 S HN 0.267 nan 8.310 nan 0.000 0.467 272 A N 0.759 123.528 122.820 -0.086 0.000 2.466 272 A HA 0.634 4.954 4.320 -0.000 0.000 0.238 272 A C 0.893 178.391 177.584 -0.145 0.000 1.074 272 A CA 0.174 52.140 52.037 -0.118 0.000 0.774 272 A CB -0.773 18.153 19.000 -0.124 0.000 1.015 272 A HN 1.559 nan 8.150 nan 0.000 0.498 273 G N -0.417 108.279 108.800 -0.174 0.000 2.528 273 G HA2 0.419 4.379 3.960 -0.000 0.000 0.289 273 G HA3 0.419 4.379 3.960 -0.000 0.000 0.289 273 G C 1.028 175.818 174.900 -0.183 0.000 1.192 273 G CA -0.122 44.904 45.100 -0.122 0.000 0.921 273 G HN 1.189 nan 8.290 nan 0.000 0.512 274 I N -1.312 119.135 120.570 -0.204 0.000 2.399 274 I HA -0.249 3.921 4.170 -0.000 0.000 0.254 274 I C 2.224 178.308 176.117 -0.056 0.000 1.146 274 I CA 1.885 63.062 61.300 -0.204 0.000 1.412 274 I CB -0.588 37.196 38.000 -0.361 0.000 1.076 274 I HN 0.625 nan 8.210 nan 0.000 0.432 275 H N 1.371 120.402 119.070 -0.064 0.000 2.428 275 H HA 0.019 4.575 4.556 -0.000 0.000 0.296 275 H C 1.519 176.906 175.328 0.099 0.000 1.062 275 H CA 1.495 57.601 56.048 0.096 0.000 1.350 275 H CB -0.808 29.091 29.762 0.229 0.000 1.403 275 H HN 0.545 nan 8.280 nan 0.000 0.533 276 E N 0.707 120.599 120.200 -0.513 0.000 2.158 276 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 276 E C 2.280 178.840 176.600 -0.067 0.000 0.982 276 E CA 1.471 57.711 56.400 -0.267 0.000 0.823 276 E CB 0.126 29.595 29.700 -0.385 0.000 0.766 276 E HN 0.706 nan 8.360 nan 0.000 0.468 277 T N -1.403 113.088 114.554 -0.105 0.000 2.904 277 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 277 T C 2.057 176.734 174.700 -0.038 0.000 1.059 277 T CA 1.346 63.403 62.100 -0.071 0.000 1.137 277 T CB -0.414 68.397 68.868 -0.094 0.000 0.879 277 T HN -0.067 nan 8.240 nan 0.000 0.467 278 T N 0.791 115.342 114.554 -0.005 0.000 2.821 278 T HA -0.009 4.341 4.350 -0.000 0.000 0.267 278 T C 1.452 176.180 174.700 0.047 0.000 1.046 278 T CA 1.169 63.280 62.100 0.018 0.000 1.139 278 T CB -0.522 68.385 68.868 0.065 0.000 0.871 278 T HN 0.496 nan 8.240 nan 0.000 0.454 279 Y N 2.881 123.164 120.300 -0.029 0.000 2.133 279 Y HA -0.105 4.445 4.550 -0.000 0.000 0.287 279 Y C 2.198 178.076 175.900 -0.037 0.000 1.134 279 Y CA 1.095 59.195 58.100 -0.001 0.000 1.133 279 Y CB -0.583 37.893 38.460 0.027 0.000 0.987 279 Y HN 0.097 nan 8.280 nan 0.000 0.502 280 N N -0.456 118.170 118.700 -0.124 0.000 2.166 280 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 280 N C 2.180 177.575 175.510 -0.192 0.000 1.019 280 N CA 1.376 54.300 53.050 -0.209 0.000 0.856 280 N CB -0.713 37.718 38.487 -0.093 0.000 0.993 280 N HN 0.365 nan 8.380 nan 0.000 0.426 281 S N 0.896 116.509 115.700 -0.144 0.000 2.359 281 S HA -0.008 4.462 4.470 -0.000 0.000 0.224 281 S C 2.011 176.502 174.600 -0.181 0.000 1.035 281 S CA 0.707 58.822 58.200 -0.141 0.000 1.018 281 S CB -0.202 62.930 63.200 -0.113 0.000 0.876 281 S HN 0.223 nan 8.310 nan 0.000 0.448 282 I N 1.322 121.753 120.570 -0.231 0.000 2.226 282 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 282 I C 2.288 178.251 176.117 -0.257 0.000 1.100 282 I CA 1.027 62.150 61.300 -0.295 0.000 1.374 282 I CB -0.364 37.335 38.000 -0.500 0.000 1.057 282 I HN 0.341 nan 8.210 nan 0.000 0.413 283 M N 0.250 119.666 119.600 -0.306 0.000 2.446 283 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 283 M C 1.721 177.937 176.300 -0.140 0.000 1.066 283 M CA 1.332 56.481 55.300 -0.252 0.000 1.087 283 M CB -0.929 31.443 32.600 -0.380 0.000 1.406 283 M HN 0.111 nan 8.290 nan 0.000 0.459 284 K N -0.459 119.871 120.400 -0.118 0.000 2.487 284 K HA 0.100 4.420 4.320 -0.000 0.000 0.192 284 K C 0.242 176.850 176.600 0.013 0.000 1.027 284 K CA 0.127 56.395 56.287 -0.032 0.000 1.054 284 K CB -0.122 32.363 32.500 -0.024 0.000 0.824 284 K HN 0.319 nan 8.250 nan 0.000 0.510 285 C N 1.281 120.555 119.300 -0.043 0.000 2.358 285 C HA 0.298 4.758 4.460 -0.000 0.000 0.354 285 C C 0.253 175.229 174.990 -0.024 0.000 1.183 285 C CA -1.216 57.789 59.018 -0.023 0.000 2.150 285 C CB 1.066 28.764 27.740 -0.071 0.000 2.361 285 C HN 0.348 nan 8.230 nan 0.000 0.535 286 D N 0.930 121.315 120.400 -0.024 0.000 2.525 286 D HA 0.061 4.701 4.640 -0.000 0.000 0.235 286 D C 1.255 177.538 176.300 -0.028 0.000 1.137 286 D CA 0.289 54.268 54.000 -0.034 0.000 0.868 286 D CB 0.445 41.207 40.800 -0.063 0.000 1.180 286 D HN 0.374 nan 8.370 nan 0.000 0.465 287 I N 1.697 122.261 120.570 -0.010 0.000 2.185 287 I HA -0.335 3.835 4.170 -0.000 0.000 0.246 287 I C 1.911 178.040 176.117 0.021 0.000 1.088 287 I CA 1.426 62.734 61.300 0.014 0.000 1.347 287 I CB -0.326 37.685 38.000 0.018 0.000 1.041 287 I HN 0.484 nan 8.210 nan 0.000 0.415 288 D N 1.434 121.835 120.400 0.002 0.000 2.378 288 D HA -0.158 4.482 4.640 -0.000 0.000 0.222 288 D C 1.719 178.031 176.300 0.020 0.000 0.980 288 D CA 1.105 55.113 54.000 0.012 0.000 0.907 288 D CB -0.327 40.474 40.800 0.001 0.000 0.899 288 D HN 0.674 nan 8.370 nan 0.000 0.527 289 I N -3.559 117.007 120.570 -0.006 0.000 4.181 289 I HA 0.231 4.401 4.170 -0.000 0.000 0.331 289 I C 2.083 178.234 176.117 0.057 0.000 1.312 289 I CA -0.637 60.679 61.300 0.028 0.000 1.146 289 I CB 0.135 38.079 38.000 -0.093 0.000 1.074 289 I HN -0.299 nan 8.210 nan 0.000 0.402 290 R N 3.116 123.636 120.500 0.033 0.000 2.119 290 R HA -0.195 4.145 4.340 -0.000 0.000 0.246 290 R C 2.192 178.579 176.300 0.144 0.000 1.146 290 R CA 2.436 58.542 56.100 0.010 0.000 0.962 290 R CB -0.611 29.731 30.300 0.070 0.000 0.863 290 R HN 0.595 nan 8.270 nan 0.000 0.442 291 K N 0.479 121.013 120.400 0.223 0.000 2.103 291 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 291 K C 1.108 177.829 176.600 0.201 0.000 1.048 291 K CA 1.890 58.333 56.287 0.260 0.000 0.930 291 K CB -0.134 32.462 32.500 0.160 0.000 0.716 291 K HN 0.116 nan 8.250 nan 0.000 0.444 292 D N 0.506 120.995 120.400 0.149 0.000 2.317 292 D HA -0.040 4.600 4.640 -0.000 0.000 0.211 292 D C 1.753 178.111 176.300 0.098 0.000 0.966 292 D CA 0.616 54.694 54.000 0.129 0.000 0.876 292 D CB 0.154 41.050 40.800 0.161 0.000 0.927 292 D HN 0.129 nan 8.370 nan 0.000 0.519 293 L N -0.255 121.000 121.223 0.053 0.000 2.102 293 L HA -0.055 4.285 4.340 -0.000 0.000 0.202 293 L C 2.049 178.916 176.870 -0.006 0.000 1.076 293 L CA 1.167 55.988 54.840 -0.031 0.000 0.761 293 L CB -1.200 40.762 42.059 -0.163 0.000 0.921 293 L HN 0.004 nan 8.230 nan 0.000 0.444 294 Y N -0.121 120.215 120.300 0.060 0.000 2.207 294 Y HA -0.158 4.392 4.550 -0.000 0.000 0.287 294 Y C 2.360 178.294 175.900 0.056 0.000 1.156 294 Y CA 1.193 59.331 58.100 0.064 0.000 1.182 294 Y CB -0.741 37.760 38.460 0.068 0.000 0.979 294 Y HN 0.172 nan 8.280 nan 0.000 0.521 295 A N -0.940 122.009 122.820 0.213 0.000 2.251 295 A HA 0.096 4.416 4.320 -0.000 0.000 0.209 295 A C 0.630 178.271 177.584 0.095 0.000 1.187 295 A CA 0.301 52.418 52.037 0.134 0.000 0.823 295 A CB -0.173 18.894 19.000 0.112 0.000 0.846 295 A HN 0.326 nan 8.150 nan 0.000 0.486 296 N N 0.549 119.301 118.700 0.088 0.000 2.664 296 N HA 0.060 4.800 4.740 -0.000 0.000 0.287 296 N C -1.237 174.305 175.510 0.052 0.000 1.869 296 N CA -0.117 52.970 53.050 0.062 0.000 0.832 296 N CB 0.199 38.717 38.487 0.051 0.000 1.293 296 N HN 0.525 nan 8.380 nan 0.000 0.498 297 N N 1.428 120.166 118.700 0.064 0.000 2.521 297 N HA 0.155 4.895 4.740 -0.000 0.000 0.236 297 N C -0.163 175.377 175.510 0.049 0.000 1.067 297 N CA -0.386 52.697 53.050 0.055 0.000 0.939 297 N CB 0.878 39.414 38.487 0.082 0.000 1.201 297 N HN 0.021 nan 8.380 nan 0.000 0.511 298 V N 2.492 122.426 119.914 0.034 0.000 2.539 298 V HA 0.537 4.657 4.120 -0.000 0.000 0.292 298 V C -0.139 175.971 176.094 0.027 0.000 1.045 298 V CA -0.639 61.681 62.300 0.033 0.000 0.945 298 V CB 1.389 33.229 31.823 0.028 0.000 0.993 298 V HN 0.528 nan 8.190 nan 0.000 0.464 299 M N 5.673 125.291 119.600 0.031 0.000 2.294 299 M HA 0.660 5.140 4.480 -0.000 0.000 0.335 299 M C -0.249 176.062 176.300 0.018 0.000 1.079 299 M CA -0.254 55.062 55.300 0.026 0.000 0.982 299 M CB 2.099 34.723 32.600 0.040 0.000 1.651 299 M HN 1.031 nan 8.290 nan 0.000 0.437 300 S N 1.721 117.426 115.700 0.009 0.000 2.618 300 S HA 1.016 5.486 4.470 -0.000 0.000 0.277 300 S C -0.396 174.200 174.600 -0.007 0.000 1.138 300 S CA -0.182 58.020 58.200 0.004 0.000 0.844 300 S CB 2.257 65.464 63.200 0.012 0.000 1.127 300 S HN 1.331 nan 8.310 nan 0.000 0.474 301 G N -0.177 108.610 108.800 -0.022 0.000 2.617 301 G HA2 0.348 4.308 3.960 -0.000 0.000 0.686 301 G HA3 0.348 4.308 3.960 -0.000 0.000 0.686 301 G C 0.597 175.452 174.900 -0.074 0.000 1.214 301 G CA -0.104 44.975 45.100 -0.035 0.000 0.796 301 G HN 1.709 nan 8.290 nan 0.000 0.654 302 G N -0.831 107.910 108.800 -0.098 0.000 2.432 302 G HA2 0.084 4.044 3.960 -0.000 0.000 0.219 302 G HA3 0.084 4.044 3.960 -0.000 0.000 0.219 302 G C 1.622 176.441 174.900 -0.135 0.000 1.135 302 G CA 2.154 47.167 45.100 -0.144 0.000 0.767 302 G HN 1.310 nan 8.290 nan 0.000 0.550 303 T N 0.122 114.647 114.554 -0.050 0.000 3.160 303 T HA 0.070 4.420 4.350 -0.000 0.000 0.257 303 T C 1.979 176.762 174.700 0.138 0.000 1.147 303 T CA 1.068 63.206 62.100 0.063 0.000 1.064 303 T CB 0.009 68.926 68.868 0.081 0.000 0.949 303 T HN 0.211 nan 8.240 nan 0.000 0.526 304 T N 1.614 116.186 114.554 0.031 0.000 3.069 304 T HA 0.217 4.567 4.350 -0.000 0.000 0.252 304 T C 1.608 176.330 174.700 0.036 0.000 1.053 304 T CA -0.024 62.112 62.100 0.061 0.000 0.964 304 T CB -0.085 68.793 68.868 0.017 0.000 1.005 304 T HN 0.159 nan 8.240 nan 0.000 0.532 305 M N 0.757 120.301 119.600 -0.093 0.000 2.619 305 M HA 0.178 4.658 4.480 -0.000 0.000 0.251 305 M C -0.324 175.889 176.300 -0.146 0.000 1.106 305 M CA 0.248 55.452 55.300 -0.160 0.000 1.086 305 M CB -0.884 31.559 32.600 -0.260 0.000 1.465 305 M HN 0.254 nan 8.290 nan 0.000 0.506 306 Y N 1.446 121.773 120.300 0.045 0.000 2.620 306 Y HA 0.095 4.644 4.550 -0.000 0.000 0.330 306 Y C -1.761 174.203 175.900 0.108 0.000 1.186 306 Y CA -1.922 56.231 58.100 0.089 0.000 1.467 306 Y CB -0.661 37.865 38.460 0.110 0.000 1.262 306 Y HN 0.092 nan 8.280 nan 0.000 0.550 307 P HA 0.119 nan 4.420 nan 0.000 0.271 307 P C 0.742 178.174 177.300 0.219 0.000 1.216 307 P CA 1.098 64.306 63.100 0.181 0.000 0.776 307 P CB 0.835 32.617 31.700 0.137 0.000 0.881 308 G N 2.580 111.466 108.800 0.142 0.000 2.199 308 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.254 308 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.254 308 G C 0.922 175.902 174.900 0.134 0.000 0.982 308 G CA 0.223 45.398 45.100 0.125 0.000 0.632 308 G HN 0.561 nan 8.290 nan 0.000 0.529 309 I N 0.782 121.463 120.570 0.185 0.000 2.493 309 I HA 0.092 4.262 4.170 -0.000 0.000 0.254 309 I C 2.835 179.060 176.117 0.179 0.000 1.160 309 I CA 1.900 63.333 61.300 0.222 0.000 1.445 309 I CB -0.198 37.963 38.000 0.268 0.000 1.086 309 I HN 0.374 nan 8.210 nan 0.000 0.433 310 A N 0.354 123.250 122.820 0.126 0.000 1.855 310 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 310 A C 1.896 179.526 177.584 0.077 0.000 1.191 310 A CA 1.979 54.075 52.037 0.099 0.000 0.613 310 A CB -0.685 18.360 19.000 0.075 0.000 0.829 310 A HN 0.390 nan 8.150 nan 0.000 0.442 311 D N -0.847 119.584 120.400 0.053 0.000 2.178 311 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 311 D C 2.081 178.377 176.300 -0.006 0.000 0.980 311 D CA 1.368 55.381 54.000 0.021 0.000 0.842 311 D CB -0.219 40.586 40.800 0.008 0.000 0.948 311 D HN 0.360 nan 8.370 nan 0.000 0.472 312 R N 0.332 120.821 120.500 -0.018 0.000 2.066 312 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 312 R C 2.032 178.283 176.300 -0.082 0.000 1.131 312 R CA 1.120 57.135 56.100 -0.142 0.000 0.955 312 R CB -0.742 29.379 30.300 -0.298 0.000 0.851 312 R HN 0.087 nan 8.270 nan 0.000 0.432 313 M N 0.625 120.289 119.600 0.107 0.000 2.080 313 M HA -0.160 4.320 4.480 -0.000 0.000 0.260 313 M C 2.189 178.560 176.300 0.119 0.000 1.068 313 M CA 2.175 57.600 55.300 0.209 0.000 1.109 313 M CB -0.533 32.209 32.600 0.237 0.000 1.342 313 M HN 0.336 nan 8.290 nan 0.000 0.405 314 Q N 0.274 120.123 119.800 0.081 0.000 2.077 314 Q HA -0.284 4.056 4.340 -0.000 0.000 0.206 314 Q C 2.064 178.081 176.000 0.029 0.000 0.989 314 Q CA 2.797 58.636 55.803 0.059 0.000 0.853 314 Q CB -0.398 28.364 28.738 0.040 0.000 0.907 314 Q HN 0.648 nan 8.270 nan 0.000 0.418 315 K N -0.458 119.937 120.400 -0.007 0.000 1.985 315 K HA -0.209 4.110 4.320 -0.000 0.000 0.210 315 K C 1.933 178.511 176.600 -0.037 0.000 1.047 315 K CA 1.615 57.879 56.287 -0.039 0.000 0.932 315 K CB -0.126 32.325 32.500 -0.082 0.000 0.716 315 K HN 0.220 nan 8.250 nan 0.000 0.439 316 E N 0.889 121.064 120.200 -0.042 0.000 2.058 316 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 316 E C 2.105 178.739 176.600 0.057 0.000 0.997 316 E CA 1.016 57.412 56.400 -0.007 0.000 0.801 316 E CB -0.194 29.503 29.700 -0.004 0.000 0.746 316 E HN 0.408 nan 8.360 nan 0.000 0.450 317 I N 1.244 121.874 120.570 0.101 0.000 2.394 317 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 317 I C 2.142 178.280 176.117 0.035 0.000 1.136 317 I CA 1.072 62.444 61.300 0.120 0.000 1.425 317 I CB -1.424 36.706 38.000 0.217 0.000 1.079 317 I HN 0.040 nan 8.210 nan 0.000 0.425 318 T N 1.276 115.834 114.554 0.007 0.000 2.881 318 T HA -0.057 4.293 4.350 -0.000 0.000 0.270 318 T C 1.836 176.502 174.700 -0.056 0.000 1.068 318 T CA 1.338 63.417 62.100 -0.036 0.000 1.131 318 T CB -0.099 68.752 68.868 -0.028 0.000 0.871 318 T HN 0.451 nan 8.240 nan 0.000 0.479 319 A N -0.010 122.777 122.820 -0.055 0.000 2.208 319 A HA 0.278 4.597 4.320 -0.000 0.000 0.209 319 A C 1.850 179.366 177.584 -0.114 0.000 1.161 319 A CA 0.548 52.544 52.037 -0.069 0.000 0.782 319 A CB -0.159 18.808 19.000 -0.056 0.000 0.816 319 A HN 0.325 nan 8.150 nan 0.000 0.477 320 L N -1.551 119.569 121.223 -0.171 0.000 2.425 320 L HA 0.408 4.748 4.340 -0.000 0.000 0.215 320 L C 1.419 178.149 176.870 -0.234 0.000 1.065 320 L CA 0.839 55.446 54.840 -0.388 0.000 0.842 320 L CB -0.649 40.936 42.059 -0.790 0.000 1.033 320 L HN 0.289 nan 8.230 nan 0.000 0.474 321 A N -0.186 122.581 122.820 -0.088 0.000 2.271 321 A HA 0.586 4.906 4.320 -0.000 0.000 0.288 321 A C -2.169 175.362 177.584 -0.088 0.000 1.094 321 A CA -1.042 50.963 52.037 -0.053 0.000 0.828 321 A CB -0.635 18.149 19.000 -0.360 0.000 1.091 321 A HN 0.042 nan 8.150 nan 0.000 0.493 322 P HA 0.048 nan 4.420 nan 0.000 0.264 322 P C 0.883 178.131 177.300 -0.086 0.000 1.193 322 P CA 0.560 63.626 63.100 -0.057 0.000 0.763 322 P CB 0.732 32.409 31.700 -0.038 0.000 0.810 323 S N 0.916 116.583 115.700 -0.055 0.000 2.488 323 S HA -0.173 4.297 4.470 -0.000 0.000 0.246 323 S C 1.249 175.817 174.600 -0.052 0.000 0.992 323 S CA 1.637 59.806 58.200 -0.052 0.000 0.963 323 S CB -1.267 61.913 63.200 -0.033 0.000 0.754 323 S HN 0.597 nan 8.310 nan 0.000 0.519 324 T N -1.783 112.739 114.554 -0.054 0.000 3.105 324 T HA 0.419 4.769 4.350 -0.000 0.000 0.253 324 T C 0.440 175.105 174.700 -0.059 0.000 1.047 324 T CA -0.495 61.580 62.100 -0.043 0.000 0.944 324 T CB -0.189 68.665 68.868 -0.023 0.000 1.016 324 T HN 0.168 nan 8.240 nan 0.000 0.544 325 M N 2.448 121.980 119.600 -0.113 0.000 2.180 325 M HA 0.354 4.834 4.480 -0.000 0.000 0.358 325 M C -0.058 176.178 176.300 -0.106 0.000 1.233 325 M CA -0.189 55.018 55.300 -0.154 0.000 1.114 325 M CB 1.117 33.474 32.600 -0.406 0.000 1.594 325 M HN 0.108 nan 8.290 nan 0.000 0.467 326 K N 4.188 124.567 120.400 -0.035 0.000 2.378 326 K HA 0.401 4.721 4.320 -0.000 0.000 0.288 326 K C -0.541 176.077 176.600 0.030 0.000 1.057 326 K CA 0.171 56.460 56.287 0.003 0.000 0.971 326 K CB 0.428 32.946 32.500 0.031 0.000 0.975 326 K HN 0.573 nan 8.250 nan 0.000 0.475 327 I N 4.040 124.625 120.570 0.025 0.000 2.354 327 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 327 I C -0.262 175.901 176.117 0.076 0.000 0.989 327 I CA -0.671 60.674 61.300 0.074 0.000 1.188 327 I CB 1.229 39.260 38.000 0.050 0.000 1.342 327 I HN 0.400 nan 8.210 nan 0.000 0.457 328 K N 7.065 127.525 120.400 0.099 0.000 2.513 328 K HA 0.576 4.896 4.320 -0.000 0.000 0.251 328 K C -1.371 175.278 176.600 0.082 0.000 0.939 328 K CA -0.801 55.532 56.287 0.077 0.000 0.793 328 K CB 2.865 35.405 32.500 0.067 0.000 1.241 328 K HN 0.342 nan 8.250 nan 0.000 0.431 329 I N 4.024 124.637 120.570 0.071 0.000 2.354 329 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 329 I C -0.213 175.938 176.117 0.057 0.000 0.989 329 I CA -0.907 60.435 61.300 0.070 0.000 1.188 329 I CB 1.227 39.272 38.000 0.075 0.000 1.342 329 I HN 0.505 nan 8.210 nan 0.000 0.457 330 I N 5.676 126.278 120.570 0.053 0.000 2.306 330 I HA 0.408 4.578 4.170 -0.000 0.000 0.288 330 I C 0.523 176.666 176.117 0.043 0.000 1.036 330 I CA -0.674 60.652 61.300 0.045 0.000 1.221 330 I CB 0.787 38.812 38.000 0.042 0.000 1.385 330 I HN 0.609 nan 8.210 nan 0.000 0.472 331 A N 8.562 131.407 122.820 0.041 0.000 3.030 331 A HA 0.714 5.034 4.320 -0.000 0.000 0.335 331 A C -2.499 175.104 177.584 0.032 0.000 1.089 331 A CA -1.113 50.947 52.037 0.039 0.000 0.807 331 A CB 0.067 19.095 19.000 0.048 0.000 1.099 331 A HN 0.411 nan 8.150 nan 0.000 0.474 332 P HA 0.227 nan 4.420 nan 0.000 0.269 332 P C -2.066 175.245 177.300 0.018 0.000 1.215 332 P CA -1.050 62.067 63.100 0.028 0.000 0.780 332 P CB 0.591 32.312 31.700 0.037 0.000 0.898 333 P HA -0.115 nan 4.420 nan 0.000 0.223 333 P C 0.263 177.561 177.300 -0.003 0.000 1.151 333 P CA 1.252 64.356 63.100 0.007 0.000 0.787 333 P CB 0.021 31.730 31.700 0.015 0.000 0.788 334 E N -0.726 119.486 120.200 0.020 0.000 2.444 334 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 334 E C 1.421 178.030 176.600 0.014 0.000 1.041 334 E CA -0.123 56.299 56.400 0.036 0.000 0.883 334 E CB -0.811 28.950 29.700 0.103 0.000 1.024 334 E HN 0.341 nan 8.360 nan 0.000 0.470 335 R N 1.388 121.880 120.500 -0.014 0.000 2.303 335 R HA -0.077 4.263 4.340 -0.000 0.000 0.225 335 R C 1.794 178.050 176.300 -0.074 0.000 1.114 335 R CA 1.083 57.173 56.100 -0.015 0.000 1.007 335 R CB -0.308 29.986 30.300 -0.009 0.000 0.861 335 R HN 0.058 nan 8.270 nan 0.000 0.471 336 K N 0.381 120.655 120.400 -0.210 0.000 2.362 336 K HA -0.138 4.182 4.320 -0.000 0.000 0.200 336 K C 0.051 176.423 176.600 -0.381 0.000 1.046 336 K CA 1.035 57.093 56.287 -0.382 0.000 0.952 336 K CB 0.168 32.274 32.500 -0.656 0.000 0.753 336 K HN 0.340 nan 8.250 nan 0.000 0.466 337 Y N -0.802 119.519 120.300 0.035 0.000 2.707 337 Y HA 0.267 4.817 4.550 -0.000 0.000 0.249 337 Y C 1.579 177.565 175.900 0.143 0.000 1.166 337 Y CA -0.595 57.555 58.100 0.083 0.000 1.184 337 Y CB 0.436 38.930 38.460 0.057 0.000 1.240 337 Y HN -0.071 nan 8.280 nan 0.000 0.547 338 S N -0.046 115.770 115.700 0.193 0.000 2.380 338 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 338 S C 2.191 176.871 174.600 0.133 0.000 1.043 338 S CA 1.860 60.147 58.200 0.144 0.000 1.038 338 S CB -0.383 62.861 63.200 0.075 0.000 0.872 338 S HN 0.299 nan 8.310 nan 0.000 0.456 339 V N 0.038 120.028 119.914 0.127 0.000 2.233 339 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 339 V C 1.840 177.987 176.094 0.088 0.000 1.050 339 V CA 2.078 64.424 62.300 0.076 0.000 1.010 339 V CB -0.804 31.063 31.823 0.074 0.000 0.637 339 V HN 0.712 nan 8.190 nan 0.000 0.444 340 W N 0.408 121.728 121.300 0.034 0.000 2.318 340 W HA -0.242 4.418 4.660 -0.000 0.000 0.313 340 W C 2.295 178.818 176.519 0.008 0.000 1.221 340 W CA 2.199 59.551 57.345 0.012 0.000 1.266 340 W CB -0.260 29.203 29.460 0.005 0.000 1.150 340 W HN 0.188 nan 8.180 nan 0.000 0.496 341 I N 0.290 121.072 120.570 0.353 0.000 2.226 341 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 341 I C 2.616 178.705 176.117 -0.045 0.000 1.100 341 I CA 1.643 63.073 61.300 0.216 0.000 1.374 341 I CB -1.295 36.873 38.000 0.280 0.000 1.057 341 I HN 0.193 nan 8.210 nan 0.000 0.413 342 G N 0.228 109.013 108.800 -0.026 0.000 2.448 342 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 342 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 342 G C 1.667 176.469 174.900 -0.163 0.000 1.127 342 G CA 0.782 45.855 45.100 -0.045 0.000 0.766 342 G HN 0.514 nan 8.290 nan 0.000 0.552 343 G N 0.308 108.935 108.800 -0.288 0.000 2.403 343 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 343 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 343 G C 2.037 176.633 174.900 -0.506 0.000 1.154 343 G CA 1.412 46.266 45.100 -0.409 0.000 0.784 343 G HN 0.469 nan 8.290 nan 0.000 0.538 344 S N 0.209 115.523 115.700 -0.643 0.000 2.356 344 S HA -0.062 4.408 4.470 -0.000 0.000 0.223 344 S C 2.413 176.848 174.600 -0.274 0.000 1.032 344 S CA 1.110 58.982 58.200 -0.548 0.000 1.005 344 S CB -0.285 62.530 63.200 -0.642 0.000 0.867 344 S HN 0.353 nan 8.310 nan 0.000 0.449 345 I N 1.434 121.880 120.570 -0.208 0.000 2.179 345 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 345 I C 2.472 178.471 176.117 -0.197 0.000 1.088 345 I CA 0.970 62.187 61.300 -0.138 0.000 1.357 345 I CB -0.334 37.614 38.000 -0.087 0.000 1.051 345 I HN 0.361 nan 8.210 nan 0.000 0.409 346 L N 1.042 122.093 121.223 -0.287 0.000 2.017 346 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 346 L C 2.653 179.089 176.870 -0.724 0.000 1.073 346 L CA 2.198 56.766 54.840 -0.455 0.000 0.745 346 L CB -0.656 41.120 42.059 -0.472 0.000 0.894 346 L HN 0.239 nan 8.230 nan 0.000 0.432 347 A N -0.537 121.863 122.820 -0.700 0.000 2.067 347 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 347 A C 2.261 179.842 177.584 -0.006 0.000 1.158 347 A CA 1.451 53.190 52.037 -0.498 0.000 0.661 347 A CB -0.532 18.360 19.000 -0.180 0.000 0.801 347 A HN 0.669 nan 8.150 nan 0.000 0.452 348 S N -0.830 114.833 115.700 -0.061 0.000 2.593 348 S HA 0.309 4.779 4.470 -0.000 0.000 0.217 348 S C 0.420 175.047 174.600 0.046 0.000 0.966 348 S CA -0.397 57.824 58.200 0.035 0.000 0.914 348 S CB -0.545 62.657 63.200 0.003 0.000 0.776 348 S HN 0.354 nan 8.310 nan 0.000 0.523 349 L N 2.595 123.834 121.223 0.027 0.000 2.371 349 L HA 0.303 4.643 4.340 -0.000 0.000 0.272 349 L C 1.785 178.726 176.870 0.118 0.000 1.124 349 L CA -0.261 54.606 54.840 0.046 0.000 0.816 349 L CB 1.190 43.249 42.059 -0.001 0.000 1.129 349 L HN 0.364 nan 8.230 nan 0.000 0.448 350 S N -0.429 115.318 115.700 0.078 0.000 2.402 350 S HA -0.189 4.281 4.470 -0.000 0.000 0.229 350 S C 1.764 176.406 174.600 0.070 0.000 1.021 350 S CA 1.351 59.599 58.200 0.081 0.000 0.974 350 S CB -0.276 62.953 63.200 0.050 0.000 0.800 350 S HN 0.822 nan 8.310 nan 0.000 0.484 351 T N 0.020 114.604 114.554 0.051 0.000 2.995 351 T HA 0.033 4.383 4.350 -0.000 0.000 0.269 351 T C 1.157 175.871 174.700 0.024 0.000 1.091 351 T CA 0.831 62.947 62.100 0.026 0.000 1.128 351 T CB -0.654 68.218 68.868 0.006 0.000 0.891 351 T HN 0.468 nan 8.240 nan 0.000 0.492 352 F N 1.363 121.249 119.950 -0.107 0.000 2.416 352 F HA 0.180 4.707 4.527 -0.000 0.000 0.296 352 F C 2.235 177.913 175.800 -0.204 0.000 1.099 352 F CA 0.460 58.328 58.000 -0.220 0.000 1.427 352 F CB -0.204 38.612 39.000 -0.307 0.000 1.079 352 F HN 0.056 nan 8.300 nan 0.000 0.536 353 Q N 0.993 120.775 119.800 -0.030 0.000 2.268 353 Q HA -0.275 4.065 4.340 -0.000 0.000 0.210 353 Q C 1.944 177.962 176.000 0.031 0.000 0.988 353 Q CA 2.040 57.927 55.803 0.140 0.000 0.883 353 Q CB -0.955 27.911 28.738 0.213 0.000 0.911 353 Q HN 0.727 nan 8.270 nan 0.000 0.430 354 Q N -1.499 118.236 119.800 -0.109 0.000 2.472 354 Q HA 0.059 4.399 4.340 -0.000 0.000 0.208 354 Q C 1.393 177.290 176.000 -0.173 0.000 0.958 354 Q CA 0.360 56.115 55.803 -0.080 0.000 0.932 354 Q CB 0.046 28.751 28.738 -0.055 0.000 1.007 354 Q HN 0.218 nan 8.270 nan 0.000 0.508 355 M N -0.468 118.836 119.600 -0.493 0.000 2.476 355 M HA 0.103 4.583 4.480 -0.000 0.000 0.262 355 M C -0.051 176.019 176.300 -0.384 0.000 1.111 355 M CA 0.163 55.115 55.300 -0.580 0.000 1.127 355 M CB -0.504 31.381 32.600 -1.192 0.000 1.376 355 M HN 0.193 nan 8.290 nan 0.000 0.465 356 W N 1.479 122.566 121.300 -0.354 0.000 2.187 356 W HA 0.043 4.703 4.660 -0.000 0.000 0.348 356 W C 0.409 176.979 176.519 0.085 0.000 1.282 356 W CA -0.395 56.915 57.345 -0.059 0.000 1.271 356 W CB 0.333 29.770 29.460 -0.038 0.000 1.170 356 W HN -0.074 nan 8.180 nan 0.000 0.583 357 I N 2.850 123.721 120.570 0.501 0.000 2.312 357 I HA 0.117 4.287 4.170 -0.000 0.000 0.290 357 I C 0.745 177.138 176.117 0.460 0.000 1.008 357 I CA -0.583 60.961 61.300 0.407 0.000 1.226 357 I CB 0.109 38.385 38.000 0.459 0.000 1.371 357 I HN 0.393 nan 8.210 nan 0.000 0.468 358 T N 2.995 117.709 114.554 0.267 0.000 2.847 358 T HA 0.273 4.623 4.350 -0.000 0.000 0.279 358 T C 1.090 175.802 174.700 0.021 0.000 0.984 358 T CA -0.624 61.592 62.100 0.193 0.000 0.988 358 T CB 1.942 70.865 68.868 0.092 0.000 1.040 358 T HN 0.420 nan 8.240 nan 0.000 0.528 359 K N 0.291 120.709 120.400 0.030 0.000 2.148 359 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 359 K C 2.206 178.712 176.600 -0.157 0.000 1.050 359 K CA 1.333 57.510 56.287 -0.184 0.000 0.942 359 K CB -0.310 32.222 32.500 0.053 0.000 0.724 359 K HN 0.735 nan 8.250 nan 0.000 0.446 360 Q N 0.199 119.956 119.800 -0.071 0.000 1.990 360 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 360 Q C 1.988 177.935 176.000 -0.088 0.000 0.980 360 Q CA 1.455 57.220 55.803 -0.063 0.000 0.832 360 Q CB -0.149 28.570 28.738 -0.031 0.000 0.897 360 Q HN 0.375 nan 8.270 nan 0.000 0.427 361 E N -0.114 120.048 120.200 -0.062 0.000 2.219 361 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 361 E C 1.675 178.210 176.600 -0.107 0.000 0.998 361 E CA 1.115 57.482 56.400 -0.055 0.000 0.818 361 E CB -0.120 29.582 29.700 0.003 0.000 0.741 361 E HN 0.331 nan 8.360 nan 0.000 0.477 362 Y N 1.760 121.858 120.300 -0.336 0.000 2.206 362 Y HA -0.153 4.397 4.550 -0.000 0.000 0.292 362 Y C 1.683 177.403 175.900 -0.299 0.000 1.123 362 Y CA 1.546 59.375 58.100 -0.452 0.000 1.142 362 Y CB -0.036 37.751 38.460 -1.122 0.000 1.006 362 Y HN -0.091 nan 8.280 nan 0.000 0.518 363 D N 0.365 120.560 120.400 -0.341 0.000 2.149 363 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 363 D C 1.537 177.672 176.300 -0.275 0.000 0.990 363 D CA 1.769 55.587 54.000 -0.304 0.000 0.839 363 D CB -0.245 40.472 40.800 -0.137 0.000 0.948 363 D HN 0.574 nan 8.370 nan 0.000 0.460 364 E N -0.750 119.326 120.200 -0.207 0.000 2.502 364 E HA 0.209 4.559 4.350 -0.000 0.000 0.194 364 E C 0.870 177.370 176.600 -0.167 0.000 1.062 364 E CA 0.165 56.472 56.400 -0.155 0.000 0.867 364 E CB 0.490 30.130 29.700 -0.101 0.000 0.888 364 E HN 0.177 nan 8.360 nan 0.000 0.510 365 A N 0.148 122.822 122.820 -0.244 0.000 2.710 365 A HA 0.449 4.769 4.320 -0.000 0.000 0.212 365 A C 0.904 178.316 177.584 -0.287 0.000 1.358 365 A CA 0.263 52.175 52.037 -0.207 0.000 1.048 365 A CB 0.313 19.233 19.000 -0.134 0.000 1.345 365 A HN 0.249 nan 8.150 nan 0.000 0.583 366 G N 0.293 108.770 108.800 -0.538 0.000 2.692 366 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.248 366 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.248 366 G C -2.272 172.402 174.900 -0.378 0.000 1.340 366 G CA -0.141 44.571 45.100 -0.648 0.000 0.896 366 G HN 0.357 nan 8.290 nan 0.000 0.570 367 P HA 0.192 nan 4.420 nan 0.000 0.302 367 P C 1.369 178.653 177.300 -0.026 0.000 1.301 367 P CA 2.310 65.516 63.100 0.176 0.000 0.770 367 P CB 0.005 31.781 31.700 0.128 0.000 1.458 368 S N -2.658 112.957 115.700 -0.141 0.000 2.580 368 S HA -0.298 4.172 4.470 -0.000 0.000 0.251 368 S C 1.224 175.612 174.600 -0.353 0.000 1.281 368 S CA 1.230 59.182 58.200 -0.413 0.000 1.558 368 S CB -2.572 60.490 63.200 -0.230 0.000 1.996 368 S HN 0.344 nan 8.310 nan 0.000 0.656 369 I N 2.936 123.438 120.570 -0.113 0.000 2.916 369 I HA 0.086 4.256 4.170 -0.000 0.000 0.267 369 I C 1.956 178.074 176.117 0.002 0.000 1.263 369 I CA 1.326 62.611 61.300 -0.026 0.000 1.471 369 I CB -0.244 37.783 38.000 0.045 0.000 1.089 369 I HN 0.771 nan 8.210 nan 0.000 0.468 370 V N -1.859 118.029 119.914 -0.043 0.000 3.444 370 V HA -0.024 4.096 4.120 -0.000 0.000 0.271 370 V C 0.624 176.800 176.094 0.137 0.000 1.188 370 V CA 0.393 62.708 62.300 0.025 0.000 1.168 370 V CB -2.243 29.605 31.823 0.042 0.000 0.810 370 V HN 0.422 nan 8.190 nan 0.000 0.500 371 H N 2.442 121.523 119.070 0.019 0.000 2.787 371 H HA 0.587 5.143 4.556 -0.000 0.000 0.275 371 H C 0.683 176.024 175.328 0.022 0.000 1.183 371 H CA -0.577 55.480 56.048 0.015 0.000 1.290 371 H CB 0.539 30.316 29.762 0.025 0.000 1.438 371 H HN 0.456 nan 8.280 nan 0.000 0.487 372 R N 1.028 121.607 120.500 0.133 0.000 2.320 372 R HA 0.108 4.448 4.340 -0.000 0.000 0.218 372 R C 0.148 176.509 176.300 0.102 0.000 0.694 372 R CA -0.630 55.532 56.100 0.103 0.000 0.936 372 R CB -0.419 29.939 30.300 0.098 0.000 1.574 372 R HN 0.255 nan 8.270 nan 0.000 0.463 373 K N 0.000 120.442 120.400 0.071 0.000 2.780 373 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 373 K CA 0.000 56.334 56.287 0.077 0.000 0.838 373 K CB 0.000 32.551 32.500 0.085 0.000 1.064 373 K HN 0.000 nan 8.250 nan 0.000 0.543