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 3ah3_1_A DATA FIRST_RESID 2 DATA SEQUENCE AYRICLIEGD GIGYEVIPAA RRVLEATGLP LEFVEAEAGW ETFERRGTSV DATA SEQUENCE PEETVVKILS CHATLFGAAT IPTRKVPGFF GAIMALRRRL DLYANVRPAK DATA SEQUENCE SRPVPGSRPG VDLVIVRENT EGLYVEQERR YLDVAIADAV ISKKASERIG DATA SEQUENCE RAALRIAEGR PRKTLHIAHK ANVLPLTQGL FLDTVKEVAK DFPLVNVQDI DATA SEQUENCE IVDNCATQLV MRPERYDVIV TTNLLGDILS DLAAGLMGGL GLAPSGNIGD DATA SEQUENCE TTAVFEPVHG SAPDIAGKGI ANPTAAILSA AMMLDYLGEK EAAKRVEKAV DATA SEQUENCE DLVLERGPMT PDLGGDATTE AFTEAVVEAL KSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.386 177.584 -0.330 0.000 1.274 2 A CA 0.000 51.884 52.037 -0.255 0.000 0.836 2 A CB 0.000 18.937 19.000 -0.106 0.000 0.831 3 Y N 1.408 121.638 120.300 -0.116 0.000 2.326 3 Y HA 0.544 5.094 4.550 -0.000 0.000 0.337 3 Y C 1.100 177.019 175.900 0.032 0.000 1.023 3 Y CA -0.093 57.937 58.100 -0.116 0.000 1.143 3 Y CB 1.279 39.625 38.460 -0.191 0.000 1.183 3 Y HN 0.626 nan 8.280 nan 0.000 0.485 4 R N 3.884 124.651 120.500 0.445 0.000 2.234 4 R HA 0.385 4.725 4.340 -0.000 0.000 0.324 4 R C -1.085 175.342 176.300 0.211 0.000 1.054 4 R CA -0.348 55.882 56.100 0.217 0.000 0.912 4 R CB 0.494 30.871 30.300 0.127 0.000 1.030 4 R HN 0.487 nan 8.270 nan 0.000 0.455 5 I N 3.070 123.698 120.570 0.097 0.000 2.389 5 I HA 0.118 4.288 4.170 -0.000 0.000 0.288 5 I C 0.136 176.385 176.117 0.220 0.000 0.999 5 I CA -1.117 60.282 61.300 0.165 0.000 1.129 5 I CB 1.399 39.493 38.000 0.157 0.000 1.288 5 I HN 0.679 nan 8.210 nan 0.000 0.444 6 C N 7.958 127.378 119.300 0.199 0.000 2.394 6 C HA 0.472 4.931 4.460 -0.000 0.000 0.362 6 C C 0.264 175.378 174.990 0.206 0.000 1.268 6 C CA -0.417 58.708 59.018 0.177 0.000 1.828 6 C CB -0.811 27.004 27.740 0.125 0.000 2.442 6 C HN 0.616 nan 8.230 nan 0.000 0.549 7 L N 7.963 129.306 121.223 0.200 0.000 2.262 7 L HA 0.521 4.861 4.340 -0.000 0.000 0.288 7 L C -0.292 176.664 176.870 0.142 0.000 1.035 7 L CA -0.121 54.819 54.840 0.165 0.000 0.820 7 L CB 0.816 42.944 42.059 0.115 0.000 1.204 7 L HN 0.592 nan 8.230 nan 0.000 0.424 8 I N 2.832 123.511 120.570 0.181 0.000 2.382 8 I HA 0.197 4.367 4.170 -0.000 0.000 0.285 8 I C 0.805 177.014 176.117 0.154 0.000 1.007 8 I CA -0.347 61.088 61.300 0.225 0.000 1.142 8 I CB 1.883 40.101 38.000 0.364 0.000 1.289 8 I HN 0.633 nan 8.210 nan 0.000 0.453 9 E N 4.244 124.490 120.200 0.077 0.000 2.072 9 E HA 0.074 4.424 4.350 -0.000 0.000 0.190 9 E C 1.411 177.946 176.600 -0.109 0.000 0.982 9 E CA 0.770 57.164 56.400 -0.009 0.000 0.803 9 E CB 0.081 29.814 29.700 0.054 0.000 0.755 9 E HN 0.947 nan 8.360 nan 0.000 0.453 10 G N 1.536 110.346 108.800 0.016 0.000 2.512 10 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.254 10 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.254 10 G C -0.694 174.237 174.900 0.052 0.000 1.199 10 G CA 0.026 45.149 45.100 0.039 0.000 0.941 10 G HN 0.201 nan 8.290 nan 0.000 0.569 11 D N 1.033 121.466 120.400 0.055 0.000 2.384 11 D HA 0.554 5.194 4.640 -0.000 0.000 0.250 11 D C 1.298 177.667 176.300 0.114 0.000 1.029 11 D CA 0.985 55.054 54.000 0.115 0.000 0.990 11 D CB 0.836 41.739 40.800 0.171 0.000 1.175 11 D HN 1.718 nan 8.370 nan 0.000 0.532 12 G N 1.030 109.926 108.800 0.160 0.000 2.634 12 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.318 12 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.318 12 G C 1.103 176.090 174.900 0.145 0.000 1.207 12 G CA 0.861 46.052 45.100 0.152 0.000 0.987 12 G HN 0.699 nan 8.290 nan 0.000 0.547 13 I N 0.392 120.976 120.570 0.022 0.000 3.444 13 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 13 I C 2.361 178.424 176.117 -0.091 0.000 1.302 13 I CA 1.338 62.583 61.300 -0.091 0.000 1.368 13 I CB -0.706 37.219 38.000 -0.124 0.000 1.048 13 I HN 0.573 nan 8.210 nan 0.000 0.487 14 G N 2.524 111.315 108.800 -0.014 0.000 2.469 14 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.219 14 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.219 14 G C 1.521 176.421 174.900 -0.000 0.000 1.150 14 G CA 1.299 46.374 45.100 -0.041 0.000 0.763 14 G HN 0.798 nan 8.290 nan 0.000 0.561 15 Y N 0.056 120.330 120.300 -0.043 0.000 2.632 15 Y HA 0.350 4.900 4.550 0.000 0.000 0.301 15 Y C 2.032 177.913 175.900 -0.032 0.000 1.172 15 Y CA 0.994 59.074 58.100 -0.034 0.000 1.328 15 Y CB 0.035 38.483 38.460 -0.021 0.000 1.016 15 Y HN 0.338 nan 8.280 nan 0.000 0.529 16 E N 0.226 120.189 120.200 -0.394 0.000 2.256 16 E HA -0.018 4.331 4.350 -0.000 0.000 0.198 16 E C 2.228 178.731 176.600 -0.161 0.000 0.908 16 E CA 0.911 57.110 56.400 -0.335 0.000 0.915 16 E CB 0.136 29.589 29.700 -0.411 0.000 0.890 16 E HN 0.400 nan 8.360 nan 0.000 0.484 17 V N -0.347 119.494 119.914 -0.123 0.000 2.649 17 V HA -0.077 4.042 4.120 -0.000 0.000 0.248 17 V C 2.012 178.079 176.094 -0.046 0.000 1.054 17 V CA 0.693 62.955 62.300 -0.064 0.000 1.073 17 V CB -0.301 31.512 31.823 -0.017 0.000 0.699 17 V HN 0.099 nan 8.190 nan 0.000 0.463 18 I N 0.896 121.433 120.570 -0.055 0.000 2.202 18 I HA 0.001 4.171 4.170 -0.000 0.000 0.242 18 I C 0.301 176.376 176.117 -0.070 0.000 1.091 18 I CA 1.158 62.427 61.300 -0.052 0.000 1.368 18 I CB -2.657 35.316 38.000 -0.045 0.000 1.058 18 I HN 0.317 nan 8.210 nan 0.000 0.410 19 P HA -0.134 nan 4.420 nan 0.000 0.216 19 P C 1.726 178.979 177.300 -0.078 0.000 1.150 19 P CA 2.033 65.083 63.100 -0.084 0.000 0.843 19 P CB -0.010 31.660 31.700 -0.050 0.000 0.787 20 A N 0.023 122.812 122.820 -0.052 0.000 1.883 20 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 20 A C 2.340 179.913 177.584 -0.019 0.000 1.186 20 A CA 2.335 54.358 52.037 -0.022 0.000 0.624 20 A CB -1.617 17.385 19.000 0.003 0.000 0.822 20 A HN 0.209 nan 8.150 nan 0.000 0.444 21 A N -0.440 122.364 122.820 -0.027 0.000 1.902 21 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 21 A C 2.243 179.796 177.584 -0.052 0.000 1.181 21 A CA 1.741 53.768 52.037 -0.018 0.000 0.623 21 A CB -0.547 18.449 19.000 -0.007 0.000 0.818 21 A HN 0.575 nan 8.150 nan 0.000 0.443 22 R N -0.451 119.962 120.500 -0.144 0.000 2.096 22 R HA -0.179 4.161 4.340 -0.000 0.000 0.240 22 R C 2.404 178.597 176.300 -0.178 0.000 1.139 22 R CA 1.805 57.710 56.100 -0.325 0.000 0.952 22 R CB -0.305 29.685 30.300 -0.516 0.000 0.854 22 R HN 0.493 nan 8.270 nan 0.000 0.436 23 R N -0.144 120.294 120.500 -0.104 0.000 2.081 23 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 23 R C 2.307 178.606 176.300 -0.001 0.000 1.131 23 R CA 1.678 57.753 56.100 -0.041 0.000 0.960 23 R CB -0.342 29.940 30.300 -0.030 0.000 0.856 23 R HN 0.167 nan 8.270 nan 0.000 0.436 24 V N 1.695 121.610 119.914 0.002 0.000 2.295 24 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 24 V C 2.416 178.534 176.094 0.039 0.000 1.049 24 V CA 1.652 63.962 62.300 0.016 0.000 1.024 24 V CB -0.488 31.346 31.823 0.017 0.000 0.648 24 V HN 0.274 nan 8.190 nan 0.000 0.447 25 L N -0.287 120.976 121.223 0.067 0.000 2.012 25 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 25 L C 2.594 179.561 176.870 0.162 0.000 1.073 25 L CA 1.903 56.824 54.840 0.135 0.000 0.748 25 L CB -0.657 41.563 42.059 0.269 0.000 0.891 25 L HN 0.367 nan 8.230 nan 0.000 0.431 26 E N -0.070 120.236 120.200 0.176 0.000 2.153 26 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 26 E C 2.227 178.881 176.600 0.091 0.000 0.988 26 E CA 0.977 57.478 56.400 0.168 0.000 0.811 26 E CB -0.168 29.623 29.700 0.151 0.000 0.746 26 E HN 0.498 nan 8.360 nan 0.000 0.466 27 A N 1.073 123.928 122.820 0.059 0.000 2.125 27 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 27 A C 2.337 179.939 177.584 0.030 0.000 1.156 27 A CA 1.766 53.824 52.037 0.034 0.000 0.671 27 A CB -0.874 18.136 19.000 0.017 0.000 0.794 27 A HN 0.398 nan 8.150 nan 0.000 0.459 28 T N -4.371 110.206 114.554 0.038 0.000 2.951 28 T HA 0.292 4.642 4.350 -0.000 0.000 0.268 28 T C 1.671 176.389 174.700 0.030 0.000 1.073 28 T CA 1.355 63.471 62.100 0.027 0.000 1.134 28 T CB -0.307 68.575 68.868 0.023 0.000 0.884 28 T HN 1.654 nan 8.240 nan 0.000 0.479 29 G N 1.136 109.961 108.800 0.042 0.000 2.199 29 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.254 29 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.254 29 G C 0.074 174.997 174.900 0.040 0.000 0.982 29 G CA 0.120 45.243 45.100 0.038 0.000 0.632 29 G HN 0.661 nan 8.290 nan 0.000 0.529 30 L N 2.086 123.336 121.223 0.045 0.000 2.516 30 L HA 0.258 4.598 4.340 -0.000 0.000 0.288 30 L C -1.219 175.681 176.870 0.050 0.000 1.246 30 L CA -1.014 53.860 54.840 0.056 0.000 0.844 30 L CB 0.117 42.212 42.059 0.060 0.000 1.106 30 L HN 0.045 nan 8.230 nan 0.000 0.509 31 P HA 0.253 nan 4.420 nan 0.000 0.273 31 P C -1.110 176.193 177.300 0.006 0.000 1.428 31 P CA 0.120 63.224 63.100 0.007 0.000 0.995 31 P CB 0.155 31.834 31.700 -0.035 0.000 1.286 32 L N 2.265 123.437 121.223 -0.086 0.000 2.376 32 L HA 0.433 4.773 4.340 -0.000 0.000 0.275 32 L C 0.512 177.129 176.870 -0.422 0.000 0.987 32 L CA -0.612 54.062 54.840 -0.277 0.000 0.828 32 L CB 2.641 44.412 42.059 -0.481 0.000 1.249 32 L HN 0.243 nan 8.230 nan 0.000 0.409 33 E N 3.427 123.435 120.200 -0.320 0.000 2.081 33 E HA 0.363 4.713 4.350 -0.000 0.000 0.276 33 E C -1.351 175.106 176.600 -0.238 0.000 0.950 33 E CA -0.632 55.643 56.400 -0.207 0.000 0.776 33 E CB 0.764 30.431 29.700 -0.054 0.000 1.094 33 E HN 0.343 nan 8.360 nan 0.000 0.402 34 F N 3.455 123.450 119.950 0.075 0.000 2.424 34 F HA 0.241 4.768 4.527 -0.000 0.000 0.356 34 F C 0.041 175.879 175.800 0.062 0.000 1.110 34 F CA -0.751 57.292 58.000 0.072 0.000 1.161 34 F CB 1.242 40.279 39.000 0.061 0.000 1.115 34 F HN 0.145 nan 8.300 nan 0.000 0.507 35 V N 3.943 123.999 119.914 0.237 0.000 2.313 35 V HA 0.187 4.307 4.120 -0.000 0.000 0.278 35 V C -0.122 176.058 176.094 0.144 0.000 1.017 35 V CA -0.954 61.436 62.300 0.151 0.000 0.823 35 V CB 1.012 32.897 31.823 0.103 0.000 1.010 35 V HN 0.695 nan 8.190 nan 0.000 0.443 36 E N 3.240 123.511 120.200 0.118 0.000 2.338 36 E HA 0.624 4.974 4.350 -0.000 0.000 0.272 36 E C 0.016 176.660 176.600 0.074 0.000 1.029 36 E CA -0.017 56.439 56.400 0.093 0.000 0.872 36 E CB 1.435 31.177 29.700 0.070 0.000 1.015 36 E HN 0.823 nan 8.360 nan 0.000 0.417 37 A N 3.126 125.991 122.820 0.076 0.000 2.566 37 A HA 0.472 4.792 4.320 -0.000 0.000 0.292 37 A C -1.190 176.433 177.584 0.067 0.000 1.112 37 A CA -0.913 51.161 52.037 0.061 0.000 0.707 37 A CB 1.419 20.455 19.000 0.059 0.000 1.302 37 A HN 0.693 nan 8.150 nan 0.000 0.409 38 E N 0.255 120.483 120.200 0.047 0.000 2.227 38 E HA 0.815 5.165 4.350 -0.000 0.000 0.268 38 E C -0.591 176.037 176.600 0.047 0.000 0.907 38 E CA -0.777 55.653 56.400 0.050 0.000 0.786 38 E CB 2.146 31.856 29.700 0.017 0.000 1.191 38 E HN 1.470 nan 8.360 nan 0.000 0.411 39 A N 1.508 124.378 122.820 0.083 0.000 2.608 39 A HA 0.836 5.156 4.320 -0.000 0.000 0.292 39 A C -0.049 177.596 177.584 0.102 0.000 1.066 39 A CA -0.123 51.948 52.037 0.056 0.000 0.676 39 A CB 1.290 20.300 19.000 0.016 0.000 1.277 39 A HN 1.432 nan 8.150 nan 0.000 0.413 40 G N -0.378 108.421 108.800 -0.002 0.000 2.362 40 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.517 40 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.517 40 G C 0.691 175.511 174.900 -0.134 0.000 1.256 40 G CA 0.229 45.325 45.100 -0.007 0.000 1.027 40 G HN 2.020 nan 8.290 nan 0.000 0.491 41 W N 0.590 121.750 121.300 -0.234 0.000 2.355 41 W HA -0.042 4.618 4.660 -0.000 0.000 0.309 41 W C 1.923 178.445 176.519 0.005 0.000 1.206 41 W CA 2.350 59.580 57.345 -0.191 0.000 1.284 41 W CB -0.054 29.397 29.460 -0.015 0.000 1.145 41 W HN 0.784 nan 8.180 nan 0.000 0.502 42 E N -0.191 119.942 120.200 -0.112 0.000 2.204 42 E HA -0.172 4.177 4.350 -0.000 0.000 0.195 42 E C 2.092 178.563 176.600 -0.215 0.000 0.990 42 E CA 2.052 58.329 56.400 -0.205 0.000 0.821 42 E CB -0.259 29.428 29.700 -0.022 0.000 0.750 42 E HN 0.137 nan 8.360 nan 0.000 0.477 43 T N 0.429 114.896 114.554 -0.145 0.000 2.812 43 T HA -0.110 4.240 4.350 -0.000 0.000 0.264 43 T C 1.412 176.020 174.700 -0.153 0.000 1.042 43 T CA 0.679 62.706 62.100 -0.121 0.000 1.140 43 T CB -0.282 68.549 68.868 -0.062 0.000 0.870 43 T HN 0.191 nan 8.240 nan 0.000 0.445 44 F N 2.274 122.016 119.950 -0.347 0.000 2.126 44 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 44 F C 2.181 177.768 175.800 -0.355 0.000 1.096 44 F CA 1.375 59.178 58.000 -0.328 0.000 1.255 44 F CB -0.256 38.527 39.000 -0.362 0.000 0.997 44 F HN 0.180 nan 8.300 nan 0.000 0.479 45 E N -0.159 119.717 120.200 -0.539 0.000 2.110 45 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 45 E C 2.274 178.647 176.600 -0.377 0.000 0.988 45 E CA 1.226 57.306 56.400 -0.533 0.000 0.804 45 E CB -0.155 29.240 29.700 -0.508 0.000 0.745 45 E HN 0.478 nan 8.360 nan 0.000 0.458 46 R N -0.057 120.265 120.500 -0.296 0.000 2.127 46 R HA 0.057 4.397 4.340 -0.000 0.000 0.217 46 R C 1.798 177.976 176.300 -0.204 0.000 1.074 46 R CA 0.760 56.736 56.100 -0.208 0.000 0.991 46 R CB 0.175 30.384 30.300 -0.152 0.000 0.895 46 R HN -0.091 nan 8.270 nan 0.000 0.450 47 R N -1.795 118.561 120.500 -0.241 0.000 2.453 47 R HA 0.184 4.524 4.340 -0.000 0.000 0.233 47 R C 0.816 176.974 176.300 -0.236 0.000 0.895 47 R CA 0.727 56.714 56.100 -0.190 0.000 1.028 47 R CB 1.343 31.570 30.300 -0.123 0.000 1.255 47 R HN 0.330 nan 8.270 nan 0.000 0.571 48 G N 0.084 108.619 108.800 -0.441 0.000 2.176 48 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.253 48 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.253 48 G C 0.181 174.965 174.900 -0.194 0.000 0.979 48 G CA 0.684 45.473 45.100 -0.518 0.000 0.641 48 G HN 0.435 nan 8.290 nan 0.000 0.530 49 T N -1.079 113.464 114.554 -0.018 0.000 2.933 49 T HA 0.620 4.970 4.350 -0.000 0.000 0.305 49 T C 1.442 176.245 174.700 0.172 0.000 1.092 49 T CA 0.913 63.140 62.100 0.212 0.000 1.008 49 T CB 1.390 70.305 68.868 0.078 0.000 1.102 49 T HN 0.959 nan 8.240 nan 0.000 0.469 50 S N 2.432 118.222 115.700 0.151 0.000 2.461 50 S HA 0.125 4.595 4.470 -0.000 0.000 0.228 50 S C 0.556 175.116 174.600 -0.066 0.000 1.005 50 S CA 0.346 58.502 58.200 -0.073 0.000 0.942 50 S CB -0.036 62.960 63.200 -0.341 0.000 0.776 50 S HN 0.594 nan 8.310 nan 0.000 0.514 51 V N 3.222 123.116 119.914 -0.034 0.000 2.380 51 V HA 0.423 4.543 4.120 -0.000 0.000 0.268 51 V C -2.791 173.288 176.094 -0.025 0.000 1.008 51 V CA -1.965 60.309 62.300 -0.044 0.000 0.823 51 V CB 0.708 32.492 31.823 -0.065 0.000 1.053 51 V HN 0.134 nan 8.190 nan 0.000 0.446 52 P HA 0.099 nan 4.420 nan 0.000 0.268 52 P C 0.932 178.222 177.300 -0.016 0.000 1.208 52 P CA 0.031 63.121 63.100 -0.018 0.000 0.777 52 P CB 1.169 32.857 31.700 -0.020 0.000 0.875 53 E N 1.599 121.791 120.200 -0.013 0.000 2.110 53 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 53 E C 1.358 177.953 176.600 -0.009 0.000 0.988 53 E CA 1.697 58.091 56.400 -0.011 0.000 0.804 53 E CB -0.457 29.238 29.700 -0.008 0.000 0.745 53 E HN 0.498 nan 8.360 nan 0.000 0.458 54 E N -0.880 119.316 120.200 -0.008 0.000 2.130 54 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 54 E C 1.979 178.579 176.600 0.000 0.000 0.998 54 E CA 1.693 58.092 56.400 -0.003 0.000 0.806 54 E CB -0.311 29.388 29.700 -0.002 0.000 0.738 54 E HN 0.183 nan 8.360 nan 0.000 0.459 55 T N 0.615 115.167 114.554 -0.003 0.000 2.857 55 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 55 T C 2.106 176.802 174.700 -0.008 0.000 1.048 55 T CA 0.891 62.990 62.100 -0.001 0.000 1.139 55 T CB -0.098 68.767 68.868 -0.006 0.000 0.874 55 T HN -0.012 nan 8.240 nan 0.000 0.455 56 V N 1.336 121.241 119.914 -0.016 0.000 2.343 56 V HA -0.139 3.980 4.120 -0.000 0.000 0.247 56 V C 2.653 178.740 176.094 -0.012 0.000 1.051 56 V CA 1.283 63.571 62.300 -0.020 0.000 1.036 56 V CB -0.744 31.066 31.823 -0.022 0.000 0.654 56 V HN 0.296 nan 8.190 nan 0.000 0.451 57 V N -0.249 119.661 119.914 -0.007 0.000 2.343 57 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 57 V C 2.457 178.551 176.094 -0.000 0.000 1.051 57 V CA 2.138 64.436 62.300 -0.004 0.000 1.036 57 V CB -0.688 31.134 31.823 -0.002 0.000 0.654 57 V HN 0.536 nan 8.190 nan 0.000 0.451 58 K N -0.304 120.100 120.400 0.007 0.000 2.057 58 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 58 K C 2.045 178.657 176.600 0.020 0.000 1.049 58 K CA 1.602 57.900 56.287 0.018 0.000 0.931 58 K CB -0.316 32.201 32.500 0.030 0.000 0.714 58 K HN 0.382 nan 8.250 nan 0.000 0.440 59 I N 1.161 121.740 120.570 0.014 0.000 2.208 59 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 59 I C 2.081 178.202 176.117 0.006 0.000 1.097 59 I CA 1.319 62.626 61.300 0.012 0.000 1.363 59 I CB -0.231 37.762 38.000 -0.011 0.000 1.051 59 I HN 0.131 nan 8.210 nan 0.000 0.413 60 L N 0.192 121.413 121.223 -0.004 0.000 2.291 60 L HA -0.124 4.216 4.340 -0.000 0.000 0.214 60 L C 2.483 179.341 176.870 -0.020 0.000 1.120 60 L CA 1.206 56.041 54.840 -0.009 0.000 0.799 60 L CB -0.450 41.603 42.059 -0.010 0.000 0.925 60 L HN 0.340 nan 8.230 nan 0.000 0.446 61 S N -2.331 113.357 115.700 -0.020 0.000 2.593 61 S HA 0.059 4.529 4.470 -0.000 0.000 0.217 61 S C 0.652 175.211 174.600 -0.069 0.000 0.966 61 S CA -0.637 57.540 58.200 -0.039 0.000 0.914 61 S CB -0.482 62.706 63.200 -0.020 0.000 0.776 61 S HN 0.267 nan 8.310 nan 0.000 0.523 62 C N 1.323 120.599 119.300 -0.040 0.000 2.470 62 C HA 0.596 5.056 4.460 -0.000 0.000 0.341 62 C C 1.454 176.433 174.990 -0.019 0.000 1.190 62 C CA -0.621 58.384 59.018 -0.021 0.000 1.904 62 C CB 1.053 28.837 27.740 0.073 0.000 2.354 62 C HN 0.587 nan 8.230 nan 0.000 0.509 63 H N 0.569 119.721 119.070 0.136 0.000 2.357 63 H HA 0.244 4.800 4.556 -0.000 0.000 0.301 63 H C 0.869 176.345 175.328 0.247 0.000 1.082 63 H CA 1.784 57.945 56.048 0.187 0.000 1.342 63 H CB 0.134 30.034 29.762 0.229 0.000 1.389 63 H HN 0.766 nan 8.280 nan 0.000 0.511 64 A N -0.590 122.437 122.820 0.346 0.000 2.594 64 A HA 0.617 4.936 4.320 -0.000 0.000 0.291 64 A C -0.876 176.850 177.584 0.237 0.000 1.105 64 A CA -0.698 51.526 52.037 0.312 0.000 0.694 64 A CB 1.427 20.694 19.000 0.445 0.000 1.291 64 A HN 0.084 nan 8.150 nan 0.000 0.410 65 T N 1.135 115.815 114.554 0.210 0.000 2.824 65 T HA 0.536 4.886 4.350 -0.000 0.000 0.282 65 T C -1.169 173.679 174.700 0.246 0.000 0.993 65 T CA -0.198 62.012 62.100 0.184 0.000 0.967 65 T CB 1.084 70.009 68.868 0.094 0.000 0.960 65 T HN 0.658 nan 8.240 nan 0.000 0.441 66 L N 4.627 125.999 121.223 0.248 0.000 2.287 66 L HA 0.745 5.085 4.340 -0.000 0.000 0.287 66 L C -1.335 175.685 176.870 0.248 0.000 1.022 66 L CA -0.681 54.307 54.840 0.246 0.000 0.814 66 L CB 0.411 42.587 42.059 0.194 0.000 1.217 66 L HN 0.607 nan 8.230 nan 0.000 0.420 67 F N 3.892 123.880 119.950 0.063 0.000 2.522 67 F HA 0.746 5.273 4.527 -0.000 0.000 0.324 67 F C 0.781 176.590 175.800 0.015 0.000 1.077 67 F CA -0.099 57.919 58.000 0.030 0.000 0.944 67 F CB 2.030 41.033 39.000 0.006 0.000 1.175 67 F HN 0.540 nan 8.300 nan 0.000 0.468 68 G N 2.520 110.767 108.800 -0.921 0.000 2.535 68 G HA2 0.495 4.455 3.960 -0.000 0.000 0.210 68 G HA3 0.495 4.455 3.960 -0.000 0.000 0.210 68 G C -0.793 173.520 174.900 -0.979 0.000 1.593 68 G CA 0.407 45.065 45.100 -0.738 0.000 0.948 68 G HN 1.161 nan 8.290 nan 0.000 0.476 69 A N -1.999 120.214 122.820 -1.011 0.000 2.594 69 A HA 0.735 5.055 4.320 -0.000 0.000 0.296 69 A C -0.862 176.674 177.584 -0.079 0.000 1.061 69 A CA 0.227 52.020 52.037 -0.406 0.000 0.689 69 A CB 0.906 19.842 19.000 -0.107 0.000 1.280 69 A HN 1.647 nan 8.150 nan 0.000 0.406 70 A N 0.906 123.863 122.820 0.229 0.000 2.304 70 A HA 0.742 5.062 4.320 -0.000 0.000 0.323 70 A C 0.205 177.891 177.584 0.169 0.000 1.195 70 A CA -0.321 51.869 52.037 0.254 0.000 0.826 70 A CB 0.310 19.492 19.000 0.304 0.000 1.184 70 A HN 0.988 nan 8.150 nan 0.000 0.496 71 T N 3.802 118.456 114.554 0.166 0.000 2.834 71 T HA 0.267 4.617 4.350 -0.000 0.000 0.298 71 T C 0.323 175.075 174.700 0.088 0.000 0.966 71 T CA 0.276 62.434 62.100 0.097 0.000 1.141 71 T CB -0.163 68.750 68.868 0.076 0.000 0.905 71 T HN 0.363 nan 8.240 nan 0.000 0.535 72 I N 5.705 126.295 120.570 0.033 0.000 2.342 72 I HA 0.279 4.448 4.170 -0.000 0.000 0.291 72 I C -1.814 174.223 176.117 -0.134 0.000 1.010 72 I CA -3.244 58.074 61.300 0.030 0.000 1.308 72 I CB 0.379 38.395 38.000 0.028 0.000 1.400 72 I HN 0.387 nan 8.210 nan 0.000 0.488 73 P HA 0.079 nan 4.420 nan 0.000 0.265 73 P C 1.196 178.361 177.300 -0.226 0.000 1.193 73 P CA -0.025 62.845 63.100 -0.384 0.000 0.765 73 P CB 0.437 31.902 31.700 -0.392 0.000 0.823 74 T N 0.875 115.303 114.554 -0.209 0.000 2.699 74 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 74 T C 1.192 175.832 174.700 -0.100 0.000 1.036 74 T CA 1.060 63.083 62.100 -0.128 0.000 1.147 74 T CB -0.036 68.770 68.868 -0.103 0.000 0.862 74 T HN 0.217 nan 8.240 nan 0.000 0.446 75 R N 1.211 121.649 120.500 -0.104 0.000 2.328 75 R HA 0.378 4.718 4.340 -0.000 0.000 0.114 75 R C 0.498 176.742 176.300 -0.093 0.000 1.543 75 R CA -0.513 55.539 56.100 -0.080 0.000 1.352 75 R CB -0.646 29.619 30.300 -0.058 0.000 1.142 75 R HN 0.424 nan 8.270 nan 0.000 0.443 76 K N 2.353 122.705 120.400 -0.080 0.000 2.455 76 K HA 0.032 4.352 4.320 -0.000 0.000 0.269 76 K C -0.196 176.331 176.600 -0.122 0.000 0.972 76 K CA 0.154 56.386 56.287 -0.091 0.000 0.938 76 K CB 0.064 32.524 32.500 -0.068 0.000 0.931 76 K HN 0.183 nan 8.250 nan 0.000 0.507 77 V N 3.001 122.825 119.914 -0.150 0.000 2.326 77 V HA 0.039 4.159 4.120 -0.000 0.000 0.249 77 V C -1.471 174.556 176.094 -0.111 0.000 1.114 77 V CA -1.431 60.751 62.300 -0.197 0.000 1.028 77 V CB -0.197 31.548 31.823 -0.130 0.000 1.170 77 V HN 0.671 nan 8.190 nan 0.000 0.494 78 P HA -0.266 nan 4.420 nan 0.000 0.225 78 P C 1.007 178.360 177.300 0.088 0.000 0.810 78 P CA 2.604 65.763 63.100 0.098 0.000 1.060 78 P CB 0.052 31.923 31.700 0.285 0.000 0.728 79 G N -2.994 105.901 108.800 0.159 0.000 2.601 79 G HA2 0.418 4.378 3.960 -0.000 0.000 0.080 79 G HA3 0.418 4.378 3.960 -0.000 0.000 0.080 79 G C -1.216 173.958 174.900 0.456 0.000 1.046 79 G CA -0.068 45.206 45.100 0.291 0.000 1.143 79 G HN 0.456 nan 8.290 nan 0.000 0.507 80 F N -1.394 118.584 119.950 0.048 0.000 2.950 80 F HA 0.781 5.308 4.527 -0.000 0.000 0.327 80 F C -1.407 174.275 175.800 -0.196 0.000 1.197 80 F CA -1.795 56.042 58.000 -0.273 0.000 0.954 80 F CB 1.124 39.946 39.000 -0.297 0.000 1.442 80 F HN 0.406 nan 8.300 nan 0.000 0.509 81 F N 1.003 120.622 119.950 -0.551 0.000 2.303 81 F HA 0.667 5.193 4.527 -0.000 0.000 0.368 81 F C 0.553 175.852 175.800 -0.835 0.000 1.105 81 F CA -1.671 55.965 58.000 -0.607 0.000 1.153 81 F CB 0.578 39.391 39.000 -0.312 0.000 1.362 81 F HN 0.734 nan 8.300 nan 0.000 0.511 82 G N 0.749 108.888 108.800 -1.102 0.000 3.324 82 G HA2 0.323 4.283 3.960 -0.000 0.000 0.251 82 G HA3 0.323 4.283 3.960 -0.000 0.000 0.251 82 G C 1.216 175.953 174.900 -0.271 0.000 1.072 82 G CA 0.379 45.092 45.100 -0.645 0.000 0.787 82 G HN 0.735 nan 8.290 nan 0.000 0.537 83 A N 0.640 123.339 122.820 -0.202 0.000 2.014 83 A HA 0.187 4.507 4.320 -0.000 0.000 0.218 83 A C 2.153 179.696 177.584 -0.067 0.000 1.163 83 A CA 0.640 52.626 52.037 -0.085 0.000 0.652 83 A CB -0.188 18.793 19.000 -0.033 0.000 0.808 83 A HN 0.369 nan 8.150 nan 0.000 0.449 84 I N -1.101 119.434 120.570 -0.057 0.000 2.353 84 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 84 I C 2.595 178.680 176.117 -0.054 0.000 1.119 84 I CA 0.858 62.126 61.300 -0.054 0.000 1.417 84 I CB -0.204 37.792 38.000 -0.008 0.000 1.078 84 I HN 0.246 nan 8.210 nan 0.000 0.421 85 M N 0.327 119.897 119.600 -0.050 0.000 2.229 85 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 85 M C 2.493 178.776 176.300 -0.028 0.000 1.063 85 M CA 1.638 56.919 55.300 -0.030 0.000 1.114 85 M CB -0.913 31.681 32.600 -0.011 0.000 1.387 85 M HN 0.275 nan 8.290 nan 0.000 0.420 86 A N -0.105 122.693 122.820 -0.037 0.000 1.929 86 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 86 A C 2.205 179.770 177.584 -0.032 0.000 1.176 86 A CA 0.874 52.895 52.037 -0.026 0.000 0.628 86 A CB -0.757 18.228 19.000 -0.025 0.000 0.816 86 A HN 0.446 nan 8.150 nan 0.000 0.444 87 L N -0.690 120.505 121.223 -0.047 0.000 1.989 87 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 87 L C 2.809 179.645 176.870 -0.057 0.000 1.071 87 L CA 1.933 56.739 54.840 -0.057 0.000 0.749 87 L CB -0.511 41.499 42.059 -0.081 0.000 0.890 87 L HN 0.415 nan 8.230 nan 0.000 0.431 88 R N -0.692 119.773 120.500 -0.059 0.000 2.113 88 R HA -0.226 4.114 4.340 -0.000 0.000 0.244 88 R C 2.362 178.640 176.300 -0.038 0.000 1.142 88 R CA 1.931 57.998 56.100 -0.054 0.000 0.953 88 R CB -0.284 29.988 30.300 -0.046 0.000 0.860 88 R HN 0.396 nan 8.270 nan 0.000 0.438 89 R N -0.265 120.218 120.500 -0.028 0.000 2.070 89 R HA -0.098 4.242 4.340 -0.000 0.000 0.233 89 R C 2.461 178.750 176.300 -0.018 0.000 1.137 89 R CA 1.141 57.229 56.100 -0.020 0.000 0.945 89 R CB -0.320 29.974 30.300 -0.010 0.000 0.845 89 R HN 0.149 nan 8.270 nan 0.000 0.430 90 R N 1.121 121.610 120.500 -0.019 0.000 2.092 90 R HA -0.058 4.281 4.340 -0.000 0.000 0.231 90 R C 2.127 178.419 176.300 -0.014 0.000 1.119 90 R CA 1.212 57.303 56.100 -0.014 0.000 0.970 90 R CB -0.169 30.121 30.300 -0.017 0.000 0.864 90 R HN 0.260 nan 8.270 nan 0.000 0.440 91 L N 0.044 121.253 121.223 -0.024 0.000 2.209 91 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 91 L C 0.336 177.201 176.870 -0.007 0.000 1.094 91 L CA 0.632 55.457 54.840 -0.026 0.000 0.790 91 L CB -0.298 41.728 42.059 -0.055 0.000 0.932 91 L HN 0.213 nan 8.230 nan 0.000 0.447 92 D N 0.991 121.392 120.400 0.000 0.000 2.737 92 D HA -0.208 4.432 4.640 -0.000 0.000 0.238 92 D C -0.264 176.084 176.300 0.079 0.000 1.157 92 D CA 0.443 54.473 54.000 0.050 0.000 0.694 92 D CB -1.038 39.803 40.800 0.068 0.000 1.021 92 D HN 0.162 nan 8.370 nan 0.000 0.420 93 L N 2.098 123.305 121.223 -0.026 0.000 2.422 93 L HA 0.163 4.503 4.340 -0.000 0.000 0.256 93 L C 1.425 178.209 176.870 -0.144 0.000 1.202 93 L CA -0.750 54.001 54.840 -0.148 0.000 1.119 93 L CB -0.473 41.474 42.059 -0.186 0.000 1.383 93 L HN 0.285 nan 8.230 nan 0.000 0.411 94 Y N 0.018 120.274 120.300 -0.073 0.000 2.561 94 Y HA 0.344 4.894 4.550 -0.000 0.000 0.291 94 Y C 1.026 176.897 175.900 -0.048 0.000 1.141 94 Y CA -0.377 57.685 58.100 -0.063 0.000 1.303 94 Y CB -0.122 38.305 38.460 -0.055 0.000 1.015 94 Y HN 0.345 nan 8.280 nan 0.000 0.547 95 A N 1.760 124.356 122.820 -0.374 0.000 2.444 95 A HA 0.305 4.625 4.320 -0.000 0.000 0.332 95 A C -0.789 176.696 177.584 -0.166 0.000 1.430 95 A CA -0.686 51.221 52.037 -0.218 0.000 0.975 95 A CB -0.620 18.182 19.000 -0.330 0.000 1.147 95 A HN 0.486 nan 8.150 nan 0.000 0.524 96 N N 1.863 120.515 118.700 -0.080 0.000 2.442 96 N HA 0.379 5.119 4.740 -0.000 0.000 0.265 96 N C -0.891 174.591 175.510 -0.047 0.000 1.138 96 N CA 0.212 53.218 53.050 -0.073 0.000 0.956 96 N CB 0.754 39.217 38.487 -0.041 0.000 1.067 96 N HN 0.239 nan 8.380 nan 0.000 0.474 97 V N 4.914 124.797 119.914 -0.052 0.000 2.407 97 V HA 0.454 4.574 4.120 -0.000 0.000 0.291 97 V C -0.144 175.956 176.094 0.011 0.000 1.018 97 V CA -0.718 61.576 62.300 -0.010 0.000 0.842 97 V CB 1.272 33.098 31.823 0.005 0.000 0.996 97 V HN 0.660 nan 8.190 nan 0.000 0.426 98 R N 4.740 125.251 120.500 0.018 0.000 2.487 98 R HA 0.382 4.722 4.340 -0.000 0.000 0.288 98 R C -2.911 173.405 176.300 0.027 0.000 1.394 98 R CA -1.657 54.455 56.100 0.020 0.000 1.155 98 R CB 2.191 32.496 30.300 0.008 0.000 1.156 98 R HN 0.441 nan 8.270 nan 0.000 0.553 99 P HA 0.107 nan 4.420 nan 0.000 0.271 99 P C -0.996 176.322 177.300 0.030 0.000 1.218 99 P CA -0.215 62.907 63.100 0.037 0.000 0.780 99 P CB 1.116 32.841 31.700 0.043 0.000 0.901 100 A N 2.484 125.322 122.820 0.030 0.000 2.522 100 A HA 0.530 4.850 4.320 -0.000 0.000 0.285 100 A C -0.599 177.004 177.584 0.030 0.000 1.198 100 A CA -0.486 51.567 52.037 0.026 0.000 0.742 100 A CB 0.452 19.463 19.000 0.019 0.000 1.176 100 A HN 0.440 nan 8.150 nan 0.000 0.444 101 K N 1.877 122.295 120.400 0.030 0.000 2.443 101 K HA 0.525 4.845 4.320 -0.000 0.000 0.252 101 K C -0.438 176.178 176.600 0.028 0.000 0.933 101 K CA -0.433 55.872 56.287 0.030 0.000 0.792 101 K CB 1.532 34.050 32.500 0.031 0.000 1.185 101 K HN 0.586 nan 8.250 nan 0.000 0.425 102 S N 3.307 119.022 115.700 0.026 0.000 2.593 102 S HA 0.025 4.495 4.470 -0.000 0.000 0.300 102 S C -0.134 174.481 174.600 0.025 0.000 1.267 102 S CA -0.001 58.214 58.200 0.024 0.000 1.065 102 S CB 0.149 63.362 63.200 0.022 0.000 0.807 102 S HN 0.403 nan 8.310 nan 0.000 0.499 103 R N 2.874 123.389 120.500 0.026 0.000 2.778 103 R HA 0.407 4.747 4.340 -0.000 0.000 0.277 103 R C -2.640 173.677 176.300 0.028 0.000 0.977 103 R CA -2.594 53.524 56.100 0.030 0.000 0.950 103 R CB 0.383 30.705 30.300 0.036 0.000 1.165 103 R HN 0.319 nan 8.270 nan 0.000 0.474 104 P HA 0.055 nan 4.420 nan 0.000 0.225 104 P C -0.181 177.137 177.300 0.030 0.000 1.768 104 P CA 0.004 63.120 63.100 0.026 0.000 0.943 104 P CB -0.055 31.660 31.700 0.024 0.000 1.936 105 V N -1.787 118.143 119.914 0.027 0.000 3.126 105 V HA 0.795 4.915 4.120 -0.000 0.000 0.314 105 V C -2.740 173.363 176.094 0.016 0.000 1.138 105 V CA -2.940 59.375 62.300 0.024 0.000 1.034 105 V CB 1.592 33.430 31.823 0.025 0.000 1.075 105 V HN -0.080 nan 8.190 nan 0.000 0.442 106 P HA 0.406 nan 4.420 nan 0.000 0.275 106 P C 0.745 178.048 177.300 0.005 0.000 1.227 106 P CA 1.223 64.328 63.100 0.007 0.000 0.781 106 P CB 1.034 32.737 31.700 0.004 0.000 0.906 107 G N 1.178 109.981 108.800 0.005 0.000 2.159 107 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.256 107 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.256 107 G C 0.290 175.193 174.900 0.006 0.000 0.977 107 G CA 0.297 45.399 45.100 0.003 0.000 0.652 107 G HN 0.822 nan 8.290 nan 0.000 0.531 108 S N -0.075 115.630 115.700 0.009 0.000 2.410 108 S HA 0.579 5.049 4.470 -0.000 0.000 0.304 108 S C 0.649 175.257 174.600 0.012 0.000 1.095 108 S CA -0.405 57.802 58.200 0.011 0.000 1.089 108 S CB 0.596 63.805 63.200 0.015 0.000 0.968 108 S HN 0.602 nan 8.310 nan 0.000 0.480 109 R N 5.534 126.041 120.500 0.012 0.000 2.484 109 R HA 0.221 4.560 4.340 -0.000 0.000 0.293 109 R C -2.141 174.168 176.300 0.016 0.000 1.023 109 R CA -1.161 54.947 56.100 0.013 0.000 1.037 109 R CB 0.353 30.661 30.300 0.013 0.000 0.951 109 R HN 0.427 nan 8.270 nan 0.000 0.418 110 P HA 0.088 nan 4.420 nan 0.000 0.274 110 P C -0.002 177.309 177.300 0.017 0.000 1.246 110 P CA 0.352 63.462 63.100 0.015 0.000 0.795 110 P CB 0.791 32.499 31.700 0.013 0.000 1.006 111 G N -0.612 108.199 108.800 0.018 0.000 2.143 111 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.248 111 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.248 111 G C -0.189 174.727 174.900 0.026 0.000 0.991 111 G CA -0.014 45.097 45.100 0.019 0.000 0.689 111 G HN 0.524 nan 8.290 nan 0.000 0.522 112 V N 0.485 120.417 119.914 0.029 0.000 2.435 112 V HA 0.717 4.837 4.120 -0.000 0.000 0.290 112 V C -0.293 175.824 176.094 0.039 0.000 1.030 112 V CA -0.323 62.000 62.300 0.038 0.000 0.881 112 V CB 1.962 33.806 31.823 0.035 0.000 0.983 112 V HN 0.298 nan 8.190 nan 0.000 0.445 113 D N 4.298 124.727 120.400 0.048 0.000 2.351 113 D HA 0.461 5.101 4.640 -0.000 0.000 0.235 113 D C -1.235 175.102 176.300 0.061 0.000 1.331 113 D CA -0.237 53.791 54.000 0.047 0.000 0.959 113 D CB 1.166 41.990 40.800 0.040 0.000 1.432 113 D HN 0.457 nan 8.370 nan 0.000 0.544 114 L N -0.072 121.187 121.223 0.060 0.000 2.409 114 L HA 0.908 5.248 4.340 -0.000 0.000 0.255 114 L C -1.491 175.413 176.870 0.055 0.000 1.027 114 L CA -0.995 53.887 54.840 0.071 0.000 0.834 114 L CB 1.991 44.102 42.059 0.086 0.000 1.426 114 L HN -0.095 nan 8.230 nan 0.000 0.411 115 V N 2.002 121.952 119.914 0.059 0.000 2.577 115 V HA 0.554 4.674 4.120 -0.000 0.000 0.303 115 V C -0.492 175.628 176.094 0.043 0.000 1.042 115 V CA -0.374 61.955 62.300 0.048 0.000 0.872 115 V CB 1.774 33.629 31.823 0.052 0.000 0.998 115 V HN 0.608 nan 8.190 nan 0.000 0.423 116 I N 4.923 125.510 120.570 0.028 0.000 2.336 116 I HA 0.526 4.695 4.170 -0.000 0.000 0.292 116 I C -0.329 175.804 176.117 0.027 0.000 0.991 116 I CA -0.503 60.810 61.300 0.021 0.000 1.227 116 I CB 1.670 39.670 38.000 0.000 0.000 1.366 116 I HN 0.289 nan 8.210 nan 0.000 0.466 117 V N 7.514 127.453 119.914 0.041 0.000 2.540 117 V HA 0.665 4.785 4.120 -0.000 0.000 0.302 117 V C -0.238 175.895 176.094 0.065 0.000 1.035 117 V CA -0.692 61.636 62.300 0.047 0.000 0.873 117 V CB 2.030 33.886 31.823 0.055 0.000 0.992 117 V HN 0.956 nan 8.190 nan 0.000 0.428 118 R N 2.153 122.683 120.500 0.050 0.000 2.734 118 R HA 0.636 4.976 4.340 -0.000 0.000 0.271 118 R C -0.812 175.522 176.300 0.057 0.000 1.021 118 R CA -0.985 55.149 56.100 0.056 0.000 0.893 118 R CB 1.138 31.442 30.300 0.007 0.000 1.244 118 R HN 0.752 nan 8.270 nan 0.000 0.464 119 E N 1.234 121.478 120.200 0.073 0.000 2.313 119 E HA 0.279 4.629 4.350 -0.000 0.000 0.272 119 E C -0.808 175.820 176.600 0.047 0.000 1.038 119 E CA -0.890 55.567 56.400 0.095 0.000 0.863 119 E CB 0.808 30.581 29.700 0.122 0.000 1.060 119 E HN 0.491 nan 8.360 nan 0.000 0.402 120 N N 2.312 121.040 118.700 0.046 0.000 2.419 120 N HA 0.034 4.773 4.740 -0.000 0.000 0.264 120 N C 0.488 176.001 175.510 0.006 0.000 1.031 120 N CA 0.052 53.111 53.050 0.014 0.000 0.951 120 N CB 1.665 40.147 38.487 -0.009 0.000 1.101 120 N HN 0.715 nan 8.380 nan 0.000 0.488 121 T N -1.478 113.066 114.554 -0.018 0.000 3.043 121 T HA -0.082 4.268 4.350 -0.000 0.000 0.263 121 T C 1.318 175.930 174.700 -0.146 0.000 1.094 121 T CA 0.395 62.437 62.100 -0.097 0.000 1.127 121 T CB 0.050 68.921 68.868 0.004 0.000 0.905 121 T HN 0.461 nan 8.240 nan 0.000 0.490 122 E N 2.276 122.440 120.200 -0.059 0.000 2.187 122 E HA -0.136 4.214 4.350 -0.000 0.000 0.199 122 E C 2.292 178.851 176.600 -0.069 0.000 1.004 122 E CA 1.568 57.941 56.400 -0.043 0.000 0.813 122 E CB -1.341 28.348 29.700 -0.019 0.000 0.736 122 E HN 0.657 nan 8.360 nan 0.000 0.468 123 G N 0.468 109.220 108.800 -0.080 0.000 2.679 123 G HA2 0.030 3.990 3.960 -0.000 0.000 0.212 123 G HA3 0.030 3.990 3.960 -0.000 0.000 0.212 123 G C 1.501 176.320 174.900 -0.135 0.000 1.137 123 G CA 0.295 45.352 45.100 -0.073 0.000 0.787 123 G HN 0.198 nan 8.290 nan 0.000 0.534 124 L N -1.929 119.131 121.223 -0.273 0.000 2.586 124 L HA 0.341 4.681 4.340 -0.000 0.000 0.204 124 L C -0.126 176.559 176.870 -0.308 0.000 1.053 124 L CA -0.007 54.579 54.840 -0.424 0.000 0.856 124 L CB 0.629 42.185 42.059 -0.839 0.000 1.192 124 L HN 0.320 nan 8.230 nan 0.000 0.484 125 Y N -3.204 117.100 120.300 0.006 0.000 2.583 125 Y HA 0.447 4.997 4.550 -0.000 0.000 0.330 125 Y C -0.930 174.974 175.900 0.006 0.000 1.185 125 Y CA -1.726 56.378 58.100 0.006 0.000 1.107 125 Y CB 0.029 38.491 38.460 0.004 0.000 1.344 125 Y HN -0.338 nan 8.280 nan 0.000 0.463 126 V N 2.363 122.401 119.914 0.208 0.000 2.455 126 V HA 0.164 4.284 4.120 -0.000 0.000 0.273 126 V C 0.103 176.279 176.094 0.137 0.000 1.045 126 V CA -0.499 61.885 62.300 0.139 0.000 0.976 126 V CB 0.707 32.577 31.823 0.079 0.000 0.993 126 V HN 0.759 nan 8.190 nan 0.000 0.475 127 E N 3.765 124.041 120.200 0.127 0.000 2.217 127 E HA 0.198 4.548 4.350 -0.000 0.000 0.279 127 E C -0.339 176.272 176.600 0.018 0.000 1.068 127 E CA -0.276 56.159 56.400 0.058 0.000 0.882 127 E CB 0.787 30.524 29.700 0.062 0.000 1.039 127 E HN 0.545 nan 8.360 nan 0.000 0.418 128 Q N 2.268 122.064 119.800 -0.008 0.000 2.259 128 Q HA 0.179 4.519 4.340 -0.000 0.000 0.246 128 Q C -0.773 175.206 176.000 -0.036 0.000 0.920 128 Q CA 0.059 55.852 55.803 -0.017 0.000 0.895 128 Q CB 1.053 29.780 28.738 -0.018 0.000 1.220 128 Q HN 0.392 nan 8.270 nan 0.000 0.439 129 E N 1.812 121.983 120.200 -0.049 0.000 2.195 129 E HA 0.563 4.913 4.350 -0.000 0.000 0.271 129 E C -0.916 175.609 176.600 -0.124 0.000 0.923 129 E CA -0.773 55.581 56.400 -0.076 0.000 0.790 129 E CB 1.601 31.259 29.700 -0.069 0.000 1.155 129 E HN 0.332 nan 8.360 nan 0.000 0.402 130 R N 1.086 121.471 120.500 -0.191 0.000 2.744 130 R HA 0.488 4.828 4.340 -0.000 0.000 0.279 130 R C -0.765 175.291 176.300 -0.407 0.000 0.977 130 R CA -0.773 55.106 56.100 -0.368 0.000 0.906 130 R CB 2.023 31.973 30.300 -0.584 0.000 1.197 130 R HN 0.294 nan 8.270 nan 0.000 0.463 131 R N 1.830 122.055 120.500 -0.458 0.000 2.513 131 R HA 0.384 4.724 4.340 -0.000 0.000 0.301 131 R C -1.408 174.662 176.300 -0.383 0.000 0.968 131 R CA -0.503 55.395 56.100 -0.337 0.000 0.872 131 R CB 0.969 31.175 30.300 -0.157 0.000 1.177 131 R HN 0.707 nan 8.270 nan 0.000 0.444 132 Y N 7.108 127.401 120.300 -0.011 0.000 2.447 132 Y HA 0.257 4.807 4.550 -0.000 0.000 0.325 132 Y C 0.810 176.704 175.900 -0.010 0.000 0.976 132 Y CA -0.842 57.252 58.100 -0.010 0.000 1.280 132 Y CB 0.926 39.380 38.460 -0.010 0.000 1.104 132 Y HN 0.629 nan 8.280 nan 0.000 0.486 133 L N -0.072 121.226 121.223 0.125 0.000 5.712 133 L HA -0.455 3.885 4.340 -0.000 0.000 0.053 133 L C 1.273 178.166 176.870 0.038 0.000 2.787 133 L CA 1.626 56.505 54.840 0.065 0.000 1.527 133 L CB -0.625 41.470 42.059 0.060 0.000 2.908 133 L HN 0.641 nan 8.230 nan 0.000 0.994 134 D N 0.457 120.877 120.400 0.034 0.000 2.328 134 D HA 0.198 4.838 4.640 -0.000 0.000 0.226 134 D C 0.164 176.474 176.300 0.018 0.000 1.066 134 D CA 0.378 54.388 54.000 0.018 0.000 0.861 134 D CB -0.008 40.800 40.800 0.014 0.000 0.912 134 D HN 0.136 nan 8.370 nan 0.000 0.521 135 V N 0.772 120.707 119.914 0.034 0.000 2.378 135 V HA 0.679 4.799 4.120 -0.000 0.000 0.288 135 V C -0.022 176.074 176.094 0.003 0.000 1.016 135 V CA -1.141 61.179 62.300 0.033 0.000 0.840 135 V CB 1.243 33.108 31.823 0.069 0.000 0.994 135 V HN 0.319 nan 8.190 nan 0.000 0.431 136 A N 6.397 129.202 122.820 -0.025 0.000 2.330 136 A HA 0.952 5.271 4.320 -0.000 0.000 0.327 136 A C -0.817 176.736 177.584 -0.053 0.000 1.155 136 A CA -0.490 51.507 52.037 -0.067 0.000 0.803 136 A CB 0.771 19.733 19.000 -0.063 0.000 1.208 136 A HN 0.775 nan 8.150 nan 0.000 0.477 137 I N 1.604 122.125 120.570 -0.081 0.000 2.478 137 I HA 0.553 4.723 4.170 -0.000 0.000 0.287 137 I C 0.268 176.348 176.117 -0.061 0.000 1.042 137 I CA -0.329 60.942 61.300 -0.050 0.000 1.067 137 I CB 2.182 40.172 38.000 -0.017 0.000 1.233 137 I HN 0.672 nan 8.210 nan 0.000 0.431 138 A N 4.131 126.925 122.820 -0.043 0.000 2.288 138 A HA 0.609 4.929 4.320 -0.000 0.000 0.320 138 A C -0.844 176.721 177.584 -0.031 0.000 1.217 138 A CA -0.614 51.399 52.037 -0.040 0.000 0.840 138 A CB 0.450 19.429 19.000 -0.035 0.000 1.179 138 A HN 0.624 nan 8.150 nan 0.000 0.504 139 D N 1.889 122.270 120.400 -0.033 0.000 2.383 139 D HA 0.438 5.078 4.640 -0.000 0.000 0.252 139 D C 0.176 176.456 176.300 -0.033 0.000 1.166 139 D CA 0.838 54.816 54.000 -0.036 0.000 0.879 139 D CB 1.334 42.104 40.800 -0.049 0.000 1.164 139 D HN 0.622 nan 8.370 nan 0.000 0.462 140 A N 2.878 125.679 122.820 -0.032 0.000 2.256 140 A HA 0.488 4.807 4.320 -0.000 0.000 0.317 140 A C -0.404 177.158 177.584 -0.037 0.000 1.318 140 A CA -0.663 51.358 52.037 -0.028 0.000 0.894 140 A CB 0.529 19.514 19.000 -0.026 0.000 1.165 140 A HN 0.351 nan 8.150 nan 0.000 0.525 141 V N 4.646 124.536 119.914 -0.040 0.000 2.394 141 V HA 0.405 4.525 4.120 -0.000 0.000 0.282 141 V C -0.285 175.812 176.094 0.005 0.000 1.031 141 V CA -0.473 61.778 62.300 -0.082 0.000 0.881 141 V CB 1.211 32.871 31.823 -0.272 0.000 0.982 141 V HN 0.694 nan 8.190 nan 0.000 0.451 142 I N 4.355 124.933 120.570 0.013 0.000 2.465 142 I HA 0.567 4.737 4.170 -0.000 0.000 0.291 142 I C 0.182 176.352 176.117 0.088 0.000 1.014 142 I CA -0.003 61.349 61.300 0.086 0.000 1.093 142 I CB 2.127 40.183 38.000 0.094 0.000 1.267 142 I HN 0.791 nan 8.210 nan 0.000 0.431 143 S N 5.176 120.967 115.700 0.152 0.000 2.599 143 S HA 0.491 4.961 4.470 -0.000 0.000 0.294 143 S C 0.671 175.339 174.600 0.113 0.000 1.094 143 S CA -0.760 57.516 58.200 0.126 0.000 0.931 143 S CB 2.931 66.242 63.200 0.185 0.000 1.093 143 S HN 0.642 nan 8.310 nan 0.000 0.488 144 K N 1.068 121.512 120.400 0.073 0.000 2.057 144 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 144 K C 2.084 178.705 176.600 0.035 0.000 1.049 144 K CA 1.476 57.792 56.287 0.048 0.000 0.931 144 K CB -0.303 32.214 32.500 0.028 0.000 0.714 144 K HN 0.745 nan 8.250 nan 0.000 0.440 145 K N 0.317 120.737 120.400 0.034 0.000 2.009 145 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 145 K C 1.983 178.566 176.600 -0.028 0.000 1.049 145 K CA 1.516 57.802 56.287 -0.001 0.000 0.929 145 K CB -0.257 32.242 32.500 -0.002 0.000 0.714 145 K HN 0.169 nan 8.250 nan 0.000 0.440 146 A N 0.704 123.529 122.820 0.009 0.000 1.908 146 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 146 A C 2.185 179.801 177.584 0.053 0.000 1.181 146 A CA 2.190 54.224 52.037 -0.006 0.000 0.627 146 A CB -0.671 18.370 19.000 0.069 0.000 0.818 146 A HN 0.444 nan 8.150 nan 0.000 0.445 147 S N -0.569 115.195 115.700 0.108 0.000 2.383 147 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 147 S C 1.955 176.556 174.600 0.002 0.000 1.026 147 S CA 1.040 59.313 58.200 0.122 0.000 0.981 147 S CB -0.281 62.987 63.200 0.114 0.000 0.818 147 S HN 0.638 nan 8.310 nan 0.000 0.472 148 E N 2.195 122.389 120.200 -0.010 0.000 2.038 148 E HA -0.232 4.117 4.350 -0.000 0.000 0.195 148 E C 2.106 178.705 176.600 -0.002 0.000 1.000 148 E CA 1.463 57.853 56.400 -0.016 0.000 0.803 148 E CB -0.093 29.600 29.700 -0.011 0.000 0.750 148 E HN 0.619 nan 8.360 nan 0.000 0.448 149 R N 0.013 120.493 120.500 -0.034 0.000 2.090 149 R HA -0.037 4.303 4.340 -0.000 0.000 0.228 149 R C 2.497 178.884 176.300 0.144 0.000 1.110 149 R CA 1.261 57.348 56.100 -0.021 0.000 0.973 149 R CB -0.724 29.367 30.300 -0.347 0.000 0.869 149 R HN 0.137 nan 8.270 nan 0.000 0.440 150 I N 1.682 122.333 120.570 0.135 0.000 2.315 150 I HA 0.008 4.178 4.170 -0.000 0.000 0.248 150 I C 2.098 178.287 176.117 0.120 0.000 1.117 150 I CA 1.368 62.797 61.300 0.215 0.000 1.404 150 I CB -0.693 37.455 38.000 0.246 0.000 1.071 150 I HN 0.292 nan 8.210 nan 0.000 0.419 151 G N -0.095 108.726 108.800 0.035 0.000 2.433 151 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.216 151 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.216 151 G C 1.905 176.753 174.900 -0.087 0.000 1.186 151 G CA 0.848 45.910 45.100 -0.063 0.000 0.779 151 G HN 0.358 nan 8.290 nan 0.000 0.543 152 R N 0.520 121.008 120.500 -0.021 0.000 2.091 152 R HA -0.029 4.311 4.340 -0.000 0.000 0.238 152 R C 2.847 179.135 176.300 -0.020 0.000 1.136 152 R CA 1.640 57.739 56.100 -0.002 0.000 0.959 152 R CB -0.385 30.004 30.300 0.148 0.000 0.856 152 R HN 0.305 nan 8.270 nan 0.000 0.437 153 A N 0.452 123.316 122.820 0.072 0.000 1.898 153 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 153 A C 2.348 179.932 177.584 0.000 0.000 1.181 153 A CA 1.598 53.679 52.037 0.074 0.000 0.620 153 A CB -0.816 18.257 19.000 0.122 0.000 0.819 153 A HN 0.533 nan 8.150 nan 0.000 0.442 154 A N -0.385 122.423 122.820 -0.020 0.000 1.902 154 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 154 A C 2.154 179.660 177.584 -0.131 0.000 1.181 154 A CA 1.514 53.527 52.037 -0.040 0.000 0.623 154 A CB -0.590 18.404 19.000 -0.010 0.000 0.818 154 A HN 0.461 nan 8.150 nan 0.000 0.443 155 L N -0.802 120.238 121.223 -0.305 0.000 2.141 155 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 155 L C 2.829 179.421 176.870 -0.462 0.000 1.094 155 L CA 1.070 55.549 54.840 -0.602 0.000 0.763 155 L CB -0.348 40.886 42.059 -1.374 0.000 0.908 155 L HN 0.346 nan 8.230 nan 0.000 0.437 156 R N -0.297 120.059 120.500 -0.239 0.000 2.092 156 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 156 R C 2.165 178.491 176.300 0.043 0.000 1.119 156 R CA 1.052 57.175 56.100 0.038 0.000 0.970 156 R CB -0.375 30.002 30.300 0.129 0.000 0.864 156 R HN 0.273 nan 8.270 nan 0.000 0.440 157 I N 1.379 121.960 120.570 0.017 0.000 2.099 157 I HA -0.224 3.946 4.170 -0.000 0.000 0.239 157 I C 2.659 178.793 176.117 0.028 0.000 1.066 157 I CA 1.480 62.803 61.300 0.037 0.000 1.324 157 I CB -1.669 36.352 38.000 0.036 0.000 1.037 157 I HN 0.091 nan 8.210 nan 0.000 0.401 158 A N 0.222 123.041 122.820 -0.003 0.000 1.917 158 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 158 A C 2.388 179.990 177.584 0.030 0.000 1.182 158 A CA 2.090 54.131 52.037 0.007 0.000 0.633 158 A CB -0.824 18.161 19.000 -0.025 0.000 0.819 158 A HN 0.548 nan 8.150 nan 0.000 0.448 159 E N -0.834 119.392 120.200 0.044 0.000 2.106 159 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 159 E C 1.740 178.389 176.600 0.081 0.000 0.984 159 E CA 0.770 57.229 56.400 0.099 0.000 0.806 159 E CB -0.315 29.505 29.700 0.201 0.000 0.750 159 E HN 0.542 nan 8.360 nan 0.000 0.458 160 G N 0.507 109.350 108.800 0.071 0.000 3.155 160 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.213 160 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.213 160 G C 0.158 175.086 174.900 0.047 0.000 1.196 160 G CA -0.201 44.934 45.100 0.059 0.000 0.846 160 G HN 0.001 nan 8.290 nan 0.000 0.516 161 R N -0.921 119.606 120.500 0.046 0.000 2.750 161 R HA 0.344 4.684 4.340 -0.000 0.000 0.281 161 R C -1.842 174.481 176.300 0.037 0.000 0.972 161 R CA -1.853 54.271 56.100 0.040 0.000 0.912 161 R CB 2.086 32.412 30.300 0.043 0.000 1.187 161 R HN -0.174 nan 8.270 nan 0.000 0.464 162 P HA -0.203 nan 4.420 nan 0.000 0.216 162 P C 0.493 177.810 177.300 0.028 0.000 1.153 162 P CA 1.419 64.536 63.100 0.028 0.000 0.858 162 P CB 0.240 31.954 31.700 0.024 0.000 0.789 163 R N -0.655 119.864 120.500 0.032 0.000 2.235 163 R HA 0.031 4.371 4.340 -0.000 0.000 0.213 163 R C 0.405 176.724 176.300 0.032 0.000 1.059 163 R CA 0.448 56.566 56.100 0.031 0.000 0.997 163 R CB -0.503 29.820 30.300 0.038 0.000 0.884 163 R HN 0.134 nan 8.270 nan 0.000 0.462 164 K N 1.414 121.836 120.400 0.036 0.000 3.278 164 K HA -0.124 4.195 4.320 -0.000 0.000 0.270 164 K C -0.817 175.798 176.600 0.025 0.000 0.955 164 K CA 0.963 57.271 56.287 0.035 0.000 0.723 164 K CB -1.812 30.710 32.500 0.037 0.000 1.382 164 K HN 0.223 nan 8.250 nan 0.000 0.461 165 T N 0.905 115.479 114.554 0.033 0.000 2.879 165 T HA 0.555 4.905 4.350 -0.000 0.000 0.290 165 T C -0.717 174.010 174.700 0.045 0.000 0.993 165 T CA -0.741 61.374 62.100 0.025 0.000 0.975 165 T CB 1.599 70.502 68.868 0.060 0.000 0.981 165 T HN 0.285 nan 8.240 nan 0.000 0.439 166 L N 3.804 125.017 121.223 -0.018 0.000 2.385 166 L HA 0.653 4.993 4.340 -0.000 0.000 0.273 166 L C -1.342 175.493 176.870 -0.059 0.000 0.990 166 L CA -0.399 54.450 54.840 0.015 0.000 0.821 166 L CB 1.364 43.405 42.059 -0.030 0.000 1.279 166 L HN 0.668 nan 8.230 nan 0.000 0.412 167 H N 4.644 123.782 119.070 0.114 0.000 2.469 167 H HA 0.586 5.142 4.556 -0.000 0.000 0.342 167 H C -0.719 174.683 175.328 0.123 0.000 1.115 167 H CA -0.244 55.890 56.048 0.143 0.000 1.204 167 H CB 1.666 31.572 29.762 0.241 0.000 1.492 167 H HN 0.534 nan 8.280 nan 0.000 0.499 168 I N 2.534 123.241 120.570 0.228 0.000 2.306 168 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 168 I C -0.001 176.326 176.117 0.350 0.000 1.036 168 I CA -0.627 60.818 61.300 0.242 0.000 1.221 168 I CB 0.891 38.969 38.000 0.130 0.000 1.385 168 I HN 0.587 nan 8.210 nan 0.000 0.472 169 A N 7.699 130.698 122.820 0.298 0.000 2.260 169 A HA 0.621 4.941 4.320 -0.000 0.000 0.308 169 A C -0.326 177.389 177.584 0.219 0.000 1.254 169 A CA -0.246 51.901 52.037 0.184 0.000 0.874 169 A CB 0.070 19.099 19.000 0.048 0.000 1.153 169 A HN 0.857 nan 8.150 nan 0.000 0.527 170 H N 0.369 119.505 119.070 0.110 0.000 2.960 170 H HA 0.536 5.092 4.556 -0.000 0.000 0.338 170 H C -1.307 174.052 175.328 0.051 0.000 1.261 170 H CA -1.010 55.101 56.048 0.105 0.000 1.136 170 H CB 1.361 31.247 29.762 0.207 0.000 1.875 170 H HN 0.453 nan 8.280 nan 0.000 0.550 171 K N 0.285 120.757 120.400 0.120 0.000 2.896 171 K HA 0.353 4.673 4.320 -0.000 0.000 0.210 171 K C 0.791 177.496 176.600 0.176 0.000 1.116 171 K CA 0.047 56.367 56.287 0.055 0.000 1.050 171 K CB 0.784 33.291 32.500 0.012 0.000 0.812 171 K HN 0.599 nan 8.250 nan 0.000 0.462 172 A N 1.580 124.662 122.820 0.437 0.000 2.125 172 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 172 A C 1.785 179.471 177.584 0.168 0.000 1.156 172 A CA 1.475 53.675 52.037 0.272 0.000 0.671 172 A CB -0.394 18.726 19.000 0.201 0.000 0.794 172 A HN 0.506 nan 8.150 nan 0.000 0.459 173 N N 0.467 119.261 118.700 0.158 0.000 2.309 173 N HA -0.128 4.612 4.740 -0.000 0.000 0.182 173 N C 1.219 176.763 175.510 0.056 0.000 1.018 173 N CA 2.191 55.295 53.050 0.089 0.000 0.876 173 N CB -0.593 37.932 38.487 0.063 0.000 0.972 173 N HN 0.745 nan 8.380 nan 0.000 0.434 174 V N -3.969 115.976 119.914 0.051 0.000 3.539 174 V HA 0.412 4.532 4.120 -0.000 0.000 0.262 174 V C 0.769 176.883 176.094 0.033 0.000 1.381 174 V CA -0.166 62.153 62.300 0.033 0.000 1.060 174 V CB -0.094 31.740 31.823 0.018 0.000 0.842 174 V HN 0.022 nan 8.190 nan 0.000 0.445 175 L N 2.697 123.948 121.223 0.047 0.000 2.679 175 L HA 0.466 4.806 4.340 -0.000 0.000 0.238 175 L C -1.637 175.267 176.870 0.057 0.000 1.330 175 L CA -1.200 53.665 54.840 0.042 0.000 0.935 175 L CB 1.636 43.716 42.059 0.034 0.000 1.243 175 L HN 0.074 nan 8.230 nan 0.000 0.484 176 P HA -0.116 nan 4.420 nan 0.000 0.223 176 P C 1.377 178.703 177.300 0.043 0.000 1.151 176 P CA 1.029 64.159 63.100 0.051 0.000 0.787 176 P CB 0.609 32.333 31.700 0.039 0.000 0.788 177 L N -0.337 120.907 121.223 0.036 0.000 2.084 177 L HA -0.051 4.288 4.340 -0.000 0.000 0.202 177 L C 2.850 179.745 176.870 0.041 0.000 1.074 177 L CA 2.151 57.010 54.840 0.031 0.000 0.757 177 L CB -1.653 40.418 42.059 0.020 0.000 0.918 177 L HN 0.078 nan 8.230 nan 0.000 0.444 178 T N -3.337 111.242 114.554 0.042 0.000 2.706 178 T HA -0.134 4.216 4.350 -0.000 0.000 0.255 178 T C 1.861 176.616 174.700 0.092 0.000 1.048 178 T CA 0.494 62.625 62.100 0.051 0.000 1.153 178 T CB -0.353 68.531 68.868 0.026 0.000 0.865 178 T HN 0.110 nan 8.240 nan 0.000 0.414 179 Q N 1.162 121.018 119.800 0.093 0.000 2.226 179 Q HA 0.048 4.388 4.340 -0.000 0.000 0.204 179 Q C 2.633 178.739 176.000 0.177 0.000 0.975 179 Q CA 1.624 57.520 55.803 0.154 0.000 0.866 179 Q CB -0.946 27.884 28.738 0.152 0.000 0.915 179 Q HN 0.740 nan 8.270 nan 0.000 0.440 180 G N 0.929 109.791 108.800 0.104 0.000 2.408 180 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 180 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 180 G C 1.472 176.400 174.900 0.047 0.000 1.150 180 G CA 0.079 45.209 45.100 0.051 0.000 0.776 180 G HN 0.258 nan 8.290 nan 0.000 0.542 181 L N -0.533 120.735 121.223 0.075 0.000 2.046 181 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 181 L C 2.553 179.480 176.870 0.096 0.000 1.077 181 L CA 1.519 56.401 54.840 0.070 0.000 0.747 181 L CB -0.323 41.782 42.059 0.076 0.000 0.896 181 L HN 0.312 nan 8.230 nan 0.000 0.432 182 F N 0.058 120.009 119.950 0.003 0.000 2.060 182 F HA -0.270 4.257 4.527 -0.000 0.000 0.295 182 F C 2.356 178.147 175.800 -0.015 0.000 1.120 182 F CA 1.503 59.508 58.000 0.009 0.000 1.205 182 F CB -0.430 38.588 39.000 0.030 0.000 0.986 182 F HN -0.066 nan 8.300 nan 0.000 0.470 183 L N 0.487 121.702 121.223 -0.013 0.000 1.978 183 L HA -0.298 4.042 4.340 -0.000 0.000 0.218 183 L C 2.026 178.775 176.870 -0.202 0.000 1.075 183 L CA 2.562 57.288 54.840 -0.191 0.000 0.767 183 L CB -1.018 40.892 42.059 -0.248 0.000 0.890 183 L HN 0.204 nan 8.230 nan 0.000 0.434 184 D N -0.842 119.486 120.400 -0.120 0.000 2.117 184 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 184 D C 2.056 178.296 176.300 -0.100 0.000 0.987 184 D CA 1.783 55.729 54.000 -0.091 0.000 0.829 184 D CB -0.210 40.562 40.800 -0.048 0.000 0.961 184 D HN 0.396 nan 8.370 nan 0.000 0.460 185 T N 0.532 115.016 114.554 -0.117 0.000 2.737 185 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 185 T C 2.316 176.924 174.700 -0.153 0.000 1.038 185 T CA 0.813 62.847 62.100 -0.109 0.000 1.144 185 T CB -0.393 68.425 68.868 -0.083 0.000 0.866 185 T HN -0.026 nan 8.240 nan 0.000 0.434 186 V N 1.717 121.461 119.914 -0.284 0.000 2.332 186 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 186 V C 2.423 178.422 176.094 -0.158 0.000 1.055 186 V CA 1.632 63.765 62.300 -0.279 0.000 1.038 186 V CB -0.590 30.953 31.823 -0.467 0.000 0.651 186 V HN 0.470 nan 8.190 nan 0.000 0.450 187 K N -0.517 119.797 120.400 -0.143 0.000 2.097 187 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 187 K C 2.281 178.856 176.600 -0.041 0.000 1.049 187 K CA 1.219 57.457 56.287 -0.081 0.000 0.933 187 K CB -0.168 32.285 32.500 -0.079 0.000 0.717 187 K HN 0.386 nan 8.250 nan 0.000 0.442 188 E N 0.384 120.558 120.200 -0.042 0.000 2.031 188 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 188 E C 2.197 178.809 176.600 0.019 0.000 0.994 188 E CA 1.611 58.004 56.400 -0.013 0.000 0.800 188 E CB -0.312 29.378 29.700 -0.017 0.000 0.752 188 E HN 0.246 nan 8.360 nan 0.000 0.447 189 V N -0.507 119.421 119.914 0.024 0.000 2.490 189 V HA -0.092 4.028 4.120 -0.000 0.000 0.250 189 V C 2.335 178.547 176.094 0.196 0.000 1.061 189 V CA 1.785 64.145 62.300 0.100 0.000 1.064 189 V CB -1.200 30.678 31.823 0.092 0.000 0.670 189 V HN 0.156 nan 8.190 nan 0.000 0.461 190 A N 0.375 123.256 122.820 0.102 0.000 2.139 190 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 190 A C 2.248 179.932 177.584 0.166 0.000 1.159 190 A CA 2.047 54.160 52.037 0.127 0.000 0.662 190 A CB -0.649 18.360 19.000 0.016 0.000 0.796 190 A HN 0.666 nan 8.150 nan 0.000 0.463 191 K N -0.743 119.721 120.400 0.107 0.000 2.288 191 K HA -0.097 4.223 4.320 -0.000 0.000 0.201 191 K C 0.839 177.468 176.600 0.048 0.000 1.048 191 K CA 1.192 57.517 56.287 0.063 0.000 0.956 191 K CB -0.110 32.407 32.500 0.028 0.000 0.746 191 K HN 0.363 nan 8.250 nan 0.000 0.461 192 D N -0.521 119.922 120.400 0.071 0.000 2.363 192 D HA -0.022 4.617 4.640 -0.000 0.000 0.220 192 D C -0.524 175.563 176.300 -0.354 0.000 0.994 192 D CA 0.690 54.611 54.000 -0.132 0.000 0.890 192 D CB 0.235 40.923 40.800 -0.186 0.000 0.906 192 D HN 0.047 nan 8.370 nan 0.000 0.530 193 F N -0.013 119.935 119.950 -0.004 0.000 2.531 193 F HA 0.278 4.805 4.527 -0.000 0.000 0.333 193 F C -1.578 174.219 175.800 -0.005 0.000 1.292 193 F CA -1.586 56.413 58.000 -0.001 0.000 1.184 193 F CB 1.585 40.586 39.000 0.002 0.000 1.426 193 F HN -0.123 nan 8.300 nan 0.000 0.559 194 P HA -0.089 nan 4.420 nan 0.000 0.233 194 P C 1.406 178.740 177.300 0.056 0.000 1.167 194 P CA 0.750 63.883 63.100 0.055 0.000 0.770 194 P CB 0.583 32.292 31.700 0.015 0.000 0.837 195 L N -0.745 120.522 121.223 0.074 0.000 2.341 195 L HA 0.048 4.388 4.340 -0.000 0.000 0.214 195 L C 1.063 177.975 176.870 0.070 0.000 1.115 195 L CA 0.569 55.447 54.840 0.064 0.000 0.820 195 L CB -0.871 41.227 42.059 0.065 0.000 0.944 195 L HN -0.230 nan 8.230 nan 0.000 0.452 196 V N 0.741 120.714 119.914 0.099 0.000 2.432 196 V HA 0.193 4.313 4.120 -0.000 0.000 0.275 196 V C 0.310 176.420 176.094 0.027 0.000 1.043 196 V CA -0.865 61.473 62.300 0.064 0.000 0.925 196 V CB 1.184 33.045 31.823 0.063 0.000 0.985 196 V HN 0.239 nan 8.190 nan 0.000 0.466 197 N N 4.483 123.183 118.700 -0.000 0.000 2.411 197 N HA 0.219 4.959 4.740 -0.000 0.000 0.259 197 N C -0.865 174.600 175.510 -0.074 0.000 1.103 197 N CA 0.041 53.073 53.050 -0.030 0.000 0.954 197 N CB 1.079 39.545 38.487 -0.035 0.000 1.085 197 N HN 0.409 nan 8.380 nan 0.000 0.485 198 V N 4.337 124.207 119.914 -0.074 0.000 2.357 198 V HA 0.366 4.485 4.120 -0.000 0.000 0.284 198 V C -0.159 175.860 176.094 -0.125 0.000 1.018 198 V CA -0.716 61.523 62.300 -0.102 0.000 0.841 198 V CB 1.190 32.978 31.823 -0.058 0.000 0.991 198 V HN 0.590 nan 8.190 nan 0.000 0.437 199 Q N 2.827 122.494 119.800 -0.222 0.000 2.348 199 Q HA 0.507 4.847 4.340 -0.000 0.000 0.271 199 Q C -0.997 175.000 176.000 -0.005 0.000 1.067 199 Q CA -0.706 55.009 55.803 -0.148 0.000 0.839 199 Q CB 3.030 31.620 28.738 -0.248 0.000 1.354 199 Q HN 1.017 nan 8.270 nan 0.000 0.447 200 D N -0.251 120.207 120.400 0.097 0.000 2.269 200 D HA 0.735 5.375 4.640 -0.000 0.000 0.244 200 D C -0.641 175.836 176.300 0.295 0.000 0.992 200 D CA -0.630 53.496 54.000 0.210 0.000 0.894 200 D CB 1.728 42.616 40.800 0.147 0.000 1.248 200 D HN 0.426 nan 8.370 nan 0.000 0.468 201 I N 0.927 121.700 120.570 0.337 0.000 2.722 201 I HA 0.219 4.388 4.170 -0.000 0.000 0.292 201 I C -1.198 174.847 176.117 -0.120 0.000 1.267 201 I CA -1.187 60.216 61.300 0.171 0.000 1.036 201 I CB 1.465 39.585 38.000 0.200 0.000 1.281 201 I HN 0.401 nan 8.210 nan 0.000 0.423 202 I N 7.645 128.072 120.570 -0.239 0.000 2.742 202 I HA -0.051 4.119 4.170 -0.000 0.000 0.287 202 I C 1.530 177.522 176.117 -0.209 0.000 1.186 202 I CA 0.652 61.729 61.300 -0.373 0.000 1.417 202 I CB 0.690 38.581 38.000 -0.181 0.000 1.377 202 I HN 0.553 nan 8.210 nan 0.000 0.556 203 V N 6.865 126.652 119.914 -0.213 0.000 2.380 203 V HA -0.283 3.837 4.120 -0.000 0.000 0.251 203 V C 1.933 177.966 176.094 -0.101 0.000 1.063 203 V CA 2.226 64.451 62.300 -0.125 0.000 1.055 203 V CB -0.258 31.506 31.823 -0.098 0.000 0.657 203 V HN 0.776 nan 8.190 nan 0.000 0.455 204 D N -0.088 120.258 120.400 -0.090 0.000 2.084 204 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 204 D C 1.947 178.215 176.300 -0.053 0.000 0.990 204 D CA 1.885 55.846 54.000 -0.063 0.000 0.826 204 D CB -0.380 40.389 40.800 -0.051 0.000 0.971 204 D HN 0.538 nan 8.370 nan 0.000 0.453 205 N N 0.627 119.299 118.700 -0.047 0.000 2.309 205 N HA -0.126 4.614 4.740 -0.000 0.000 0.182 205 N C 1.852 177.346 175.510 -0.027 0.000 1.018 205 N CA 0.568 53.605 53.050 -0.021 0.000 0.876 205 N CB -0.367 38.120 38.487 0.000 0.000 0.972 205 N HN 0.128 nan 8.380 nan 0.000 0.434 206 C N -0.153 119.105 119.300 -0.070 0.000 2.432 206 C HA 0.113 4.573 4.460 -0.000 0.000 0.277 206 C C 2.708 177.591 174.990 -0.178 0.000 1.249 206 C CA 1.257 60.180 59.018 -0.159 0.000 1.725 206 C CB -1.529 26.088 27.740 -0.205 0.000 2.028 206 C HN 0.547 nan 8.230 nan 0.000 0.477 207 A N -0.085 122.662 122.820 -0.121 0.000 1.883 207 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 207 A C 2.283 179.832 177.584 -0.059 0.000 1.186 207 A CA 2.738 54.719 52.037 -0.094 0.000 0.624 207 A CB -1.375 17.583 19.000 -0.070 0.000 0.822 207 A HN 0.651 nan 8.150 nan 0.000 0.444 208 T N -0.084 114.449 114.554 -0.036 0.000 2.684 208 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 208 T C 2.074 176.779 174.700 0.008 0.000 1.036 208 T CA 1.572 63.665 62.100 -0.011 0.000 1.148 208 T CB -0.265 68.601 68.868 -0.003 0.000 0.863 208 T HN 0.438 nan 8.240 nan 0.000 0.436 209 Q N 0.842 120.658 119.800 0.027 0.000 2.079 209 Q HA 0.102 4.442 4.340 -0.000 0.000 0.200 209 Q C 2.505 178.574 176.000 0.115 0.000 0.974 209 Q CA 0.986 56.852 55.803 0.106 0.000 0.840 209 Q CB -0.792 28.086 28.738 0.234 0.000 0.898 209 Q HN 0.500 nan 8.270 nan 0.000 0.430 210 L N -0.109 121.111 121.223 -0.005 0.000 2.127 210 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 210 L C 2.298 179.176 176.870 0.012 0.000 1.089 210 L CA 0.740 55.565 54.840 -0.025 0.000 0.757 210 L CB -0.424 41.557 42.059 -0.130 0.000 0.899 210 L HN 0.044 nan 8.230 nan 0.000 0.434 211 V N -0.747 119.170 119.914 0.004 0.000 2.346 211 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 211 V C 2.316 178.422 176.094 0.020 0.000 1.037 211 V CA 1.631 63.936 62.300 0.007 0.000 1.029 211 V CB -0.253 31.569 31.823 -0.002 0.000 0.663 211 V HN 0.347 nan 8.190 nan 0.000 0.454 212 M N -0.328 119.289 119.600 0.029 0.000 2.134 212 M HA 0.040 4.520 4.480 -0.000 0.000 0.262 212 M C 0.946 177.268 176.300 0.036 0.000 1.076 212 M CA 1.571 56.888 55.300 0.028 0.000 1.143 212 M CB -0.061 32.554 32.600 0.026 0.000 1.346 212 M HN 0.129 nan 8.290 nan 0.000 0.421 213 R N 0.276 120.812 120.500 0.060 0.000 2.738 213 R HA 0.218 4.558 4.340 -0.000 0.000 0.280 213 R C -2.057 174.305 176.300 0.103 0.000 1.456 213 R CA -1.146 54.986 56.100 0.053 0.000 1.612 213 R CB 0.446 30.758 30.300 0.020 0.000 1.286 213 R HN 0.099 nan 8.270 nan 0.000 0.660 214 P HA -0.207 nan 4.420 nan 0.000 0.225 214 P C 0.812 178.201 177.300 0.147 0.000 1.148 214 P CA 1.149 64.353 63.100 0.174 0.000 0.779 214 P CB 0.376 32.130 31.700 0.090 0.000 0.780 215 E N 1.822 122.055 120.200 0.056 0.000 2.338 215 E HA -0.192 4.157 4.350 -0.000 0.000 0.197 215 E C 1.744 178.321 176.600 -0.038 0.000 1.007 215 E CA 0.785 57.196 56.400 0.018 0.000 0.849 215 E CB -0.805 28.898 29.700 0.006 0.000 0.774 215 E HN 0.435 nan 8.360 nan 0.000 0.506 216 R N -0.428 119.981 120.500 -0.151 0.000 2.299 216 R HA 0.075 4.414 4.340 -0.000 0.000 0.197 216 R C -0.053 175.983 176.300 -0.440 0.000 0.971 216 R CA 0.106 56.013 56.100 -0.323 0.000 1.030 216 R CB -0.334 29.697 30.300 -0.448 0.000 0.932 216 R HN 0.018 nan 8.270 nan 0.000 0.477 217 Y N 0.092 120.372 120.300 -0.034 0.000 2.361 217 Y HA 0.281 4.831 4.550 -0.000 0.000 0.332 217 Y C 0.368 176.290 175.900 0.037 0.000 1.101 217 Y CA -1.121 56.961 58.100 -0.031 0.000 1.137 217 Y CB 1.648 40.046 38.460 -0.104 0.000 1.207 217 Y HN -0.094 nan 8.280 nan 0.000 0.463 218 D N 0.181 120.728 120.400 0.246 0.000 3.012 218 D HA 0.178 4.817 4.640 -0.000 0.000 0.230 218 D C -0.808 175.586 176.300 0.155 0.000 1.477 218 D CA 0.406 54.502 54.000 0.160 0.000 1.329 218 D CB 0.295 41.169 40.800 0.123 0.000 0.951 218 D HN 0.169 nan 8.370 nan 0.000 0.224 219 V N 2.090 122.095 119.914 0.152 0.000 2.465 219 V HA 0.402 4.521 4.120 -0.000 0.000 0.279 219 V C 0.091 176.283 176.094 0.164 0.000 1.045 219 V CA -0.376 61.996 62.300 0.121 0.000 0.938 219 V CB 1.375 33.242 31.823 0.073 0.000 0.986 219 V HN 0.191 nan 8.190 nan 0.000 0.467 220 I N 4.827 125.468 120.570 0.119 0.000 2.418 220 I HA 0.448 4.618 4.170 -0.000 0.000 0.287 220 I C -0.520 175.659 176.117 0.103 0.000 1.008 220 I CA -0.673 60.697 61.300 0.117 0.000 1.104 220 I CB 1.996 40.011 38.000 0.026 0.000 1.264 220 I HN 0.369 nan 8.210 nan 0.000 0.438 221 V N 6.091 126.089 119.914 0.139 0.000 2.483 221 V HA 0.708 4.828 4.120 -0.000 0.000 0.295 221 V C -0.233 176.030 176.094 0.281 0.000 1.035 221 V CA 0.289 62.698 62.300 0.182 0.000 0.896 221 V CB 1.970 33.889 31.823 0.159 0.000 0.986 221 V HN 0.896 nan 8.190 nan 0.000 0.447 222 T N 3.194 117.899 114.554 0.252 0.000 2.731 222 T HA 0.547 4.897 4.350 -0.000 0.000 0.300 222 T C -0.332 174.256 174.700 -0.186 0.000 1.283 222 T CA 0.229 62.387 62.100 0.097 0.000 1.005 222 T CB 1.760 70.638 68.868 0.017 0.000 1.420 222 T HN 1.005 nan 8.240 nan 0.000 0.503 223 T N 0.484 114.749 114.554 -0.483 0.000 2.881 223 T HA 0.489 4.839 4.350 -0.000 0.000 0.278 223 T C 0.276 174.857 174.700 -0.197 0.000 0.982 223 T CA -0.726 61.089 62.100 -0.474 0.000 0.989 223 T CB 0.231 68.753 68.868 -0.578 0.000 1.058 223 T HN 0.830 nan 8.240 nan 0.000 0.529 224 N N 0.562 119.186 118.700 -0.127 0.000 2.513 224 N HA 0.346 5.086 4.740 -0.000 0.000 0.268 224 N C 0.260 175.733 175.510 -0.061 0.000 1.180 224 N CA -0.669 52.342 53.050 -0.064 0.000 0.948 224 N CB 0.596 39.067 38.487 -0.027 0.000 1.083 224 N HN 0.729 nan 8.380 nan 0.000 0.455 225 L N 0.255 121.450 121.223 -0.047 0.000 2.260 225 L HA -0.256 4.084 4.340 -0.000 0.000 0.472 225 L C 1.083 177.923 176.870 -0.050 0.000 0.712 225 L CA 0.882 55.697 54.840 -0.043 0.000 3.149 225 L CB -1.411 40.623 42.059 -0.041 0.000 0.710 225 L HN 0.594 nan 8.230 nan 0.000 0.750 226 L N -0.106 121.077 121.223 -0.067 0.000 2.068 226 L HA 0.166 4.506 4.340 -0.000 0.000 0.204 226 L C 2.457 179.292 176.870 -0.058 0.000 1.076 226 L CA 2.554 57.353 54.840 -0.068 0.000 0.753 226 L CB -1.609 40.397 42.059 -0.088 0.000 0.910 226 L HN 0.427 nan 8.230 nan 0.000 0.439 227 G N -0.711 108.056 108.800 -0.055 0.000 2.476 227 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 227 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 227 G C 1.353 176.232 174.900 -0.034 0.000 1.164 227 G CA 0.995 46.073 45.100 -0.038 0.000 0.768 227 G HN 0.339 nan 8.290 nan 0.000 0.560 228 D N 0.290 120.671 120.400 -0.032 0.000 2.104 228 D HA -0.107 4.533 4.640 -0.000 0.000 0.194 228 D C 2.350 178.633 176.300 -0.028 0.000 0.994 228 D CA 0.412 54.397 54.000 -0.026 0.000 0.830 228 D CB -0.216 40.570 40.800 -0.023 0.000 0.959 228 D HN 0.186 nan 8.370 nan 0.000 0.452 229 I N 1.170 121.720 120.570 -0.033 0.000 2.286 229 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 229 I C 2.171 178.264 176.117 -0.040 0.000 1.115 229 I CA 0.835 62.114 61.300 -0.035 0.000 1.392 229 I CB -0.413 37.565 38.000 -0.037 0.000 1.065 229 I HN 0.019 nan 8.210 nan 0.000 0.418 230 L N -0.246 120.948 121.223 -0.048 0.000 2.093 230 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 230 L C 2.526 179.367 176.870 -0.048 0.000 1.085 230 L CA 1.021 55.825 54.840 -0.060 0.000 0.755 230 L CB -0.576 41.437 42.059 -0.077 0.000 0.904 230 L HN 0.140 nan 8.230 nan 0.000 0.435 231 S N -0.413 115.267 115.700 -0.033 0.000 2.383 231 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 231 S C 1.480 176.069 174.600 -0.017 0.000 1.026 231 S CA 1.075 59.262 58.200 -0.021 0.000 0.981 231 S CB -0.186 63.005 63.200 -0.014 0.000 0.818 231 S HN 0.442 nan 8.310 nan 0.000 0.472 232 D N 1.608 121.996 120.400 -0.020 0.000 2.097 232 D HA -0.074 4.566 4.640 -0.000 0.000 0.195 232 D C 1.984 178.274 176.300 -0.017 0.000 0.989 232 D CA 0.634 54.624 54.000 -0.016 0.000 0.827 232 D CB -0.559 40.230 40.800 -0.017 0.000 0.966 232 D HN 0.271 nan 8.370 nan 0.000 0.456 233 L N 0.901 122.109 121.223 -0.025 0.000 1.971 233 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 233 L C 2.353 179.211 176.870 -0.020 0.000 1.072 233 L CA 2.007 56.831 54.840 -0.026 0.000 0.758 233 L CB -0.307 41.729 42.059 -0.039 0.000 0.889 233 L HN -0.020 nan 8.230 nan 0.000 0.433 234 A N -0.312 122.493 122.820 -0.024 0.000 1.940 234 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 234 A C 2.400 179.982 177.584 -0.004 0.000 1.176 234 A CA 1.904 53.933 52.037 -0.014 0.000 0.631 234 A CB -1.003 17.987 19.000 -0.016 0.000 0.814 234 A HN 0.653 nan 8.150 nan 0.000 0.446 235 A N -0.591 122.226 122.820 -0.004 0.000 1.969 235 A HA 0.157 4.477 4.320 -0.000 0.000 0.218 235 A C 2.376 179.960 177.584 0.000 0.000 1.169 235 A CA 1.772 53.810 52.037 0.001 0.000 0.635 235 A CB -1.290 17.711 19.000 0.002 0.000 0.810 235 A HN 0.740 nan 8.150 nan 0.000 0.445 236 G N 0.082 108.880 108.800 -0.004 0.000 2.442 236 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 236 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 236 G C 1.490 176.389 174.900 -0.001 0.000 1.141 236 G CA 1.104 46.202 45.100 -0.004 0.000 0.763 236 G HN 0.464 nan 8.290 nan 0.000 0.554 237 L N 0.078 121.302 121.223 0.001 0.000 2.141 237 L HA 0.037 4.377 4.340 -0.000 0.000 0.209 237 L C 2.684 179.558 176.870 0.008 0.000 1.094 237 L CA 0.534 55.377 54.840 0.005 0.000 0.763 237 L CB -0.251 41.813 42.059 0.008 0.000 0.908 237 L HN 0.142 nan 8.230 nan 0.000 0.437 238 M N -0.582 119.022 119.600 0.008 0.000 2.595 238 M HA 0.174 4.654 4.480 -0.000 0.000 0.248 238 M C 1.520 177.825 176.300 0.007 0.000 1.119 238 M CA 0.896 56.202 55.300 0.010 0.000 1.079 238 M CB -0.685 31.923 32.600 0.013 0.000 1.472 238 M HN 0.416 nan 8.290 nan 0.000 0.501 239 G N 0.923 109.726 108.800 0.004 0.000 2.136 239 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.242 239 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.242 239 G C 0.496 175.395 174.900 -0.001 0.000 0.989 239 G CA 0.311 45.412 45.100 0.001 0.000 0.682 239 G HN 0.954 nan 8.290 nan 0.000 0.522 240 G N -1.957 106.844 108.800 0.002 0.000 2.331 240 G HA2 0.249 4.208 3.960 -0.000 0.000 0.402 240 G HA3 0.249 4.208 3.960 -0.000 0.000 0.402 240 G C 0.308 175.214 174.900 0.010 0.000 1.275 240 G CA -0.185 44.916 45.100 0.002 0.000 1.003 240 G HN 0.939 nan 8.290 nan 0.000 0.500 241 L N 1.340 122.573 121.223 0.016 0.000 2.592 241 L HA 0.251 4.591 4.340 -0.000 0.000 0.227 241 L C 2.770 179.675 176.870 0.058 0.000 1.127 241 L CA 0.913 55.773 54.840 0.033 0.000 0.884 241 L CB -0.172 41.910 42.059 0.037 0.000 1.065 241 L HN 0.809 nan 8.230 nan 0.000 0.457 242 G N 0.785 109.606 108.800 0.035 0.000 2.450 242 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.220 242 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.220 242 G C 1.375 176.314 174.900 0.065 0.000 1.130 242 G CA 0.676 45.794 45.100 0.029 0.000 0.760 242 G HN 0.372 nan 8.290 nan 0.000 0.557 243 L N 0.052 121.303 121.223 0.047 0.000 2.766 243 L HA 0.440 4.780 4.340 -0.000 0.000 0.242 243 L C 1.189 178.088 176.870 0.048 0.000 1.136 243 L CA -0.407 54.459 54.840 0.043 0.000 0.933 243 L CB 0.437 42.511 42.059 0.024 0.000 1.241 243 L HN 0.151 nan 8.230 nan 0.000 0.522 244 A N 2.269 125.117 122.820 0.047 0.000 2.362 244 A HA 0.550 4.870 4.320 -0.000 0.000 0.276 244 A C -2.314 175.279 177.584 0.014 0.000 1.153 244 A CA -1.018 51.036 52.037 0.029 0.000 0.813 244 A CB -0.165 18.849 19.000 0.023 0.000 1.081 244 A HN -0.088 nan 8.150 nan 0.000 0.507 245 P HA 0.513 nan 4.420 nan 0.000 0.283 245 P C -0.540 176.784 177.300 0.040 0.000 1.271 245 P CA -0.353 62.763 63.100 0.026 0.000 0.841 245 P CB 1.761 33.485 31.700 0.040 0.000 1.122 246 S N -0.980 114.760 115.700 0.066 0.000 2.570 246 S HA 0.829 5.299 4.470 -0.000 0.000 0.270 246 S C -0.820 173.843 174.600 0.105 0.000 1.149 246 S CA -0.708 57.529 58.200 0.062 0.000 0.837 246 S CB 1.294 64.501 63.200 0.012 0.000 1.124 246 S HN 0.676 nan 8.310 nan 0.000 0.465 247 G N 0.372 109.178 108.800 0.010 0.000 2.620 247 G HA2 0.628 4.588 3.960 -0.000 0.000 0.301 247 G HA3 0.628 4.588 3.960 -0.000 0.000 0.301 247 G C -1.870 172.836 174.900 -0.324 0.000 1.347 247 G CA -0.937 44.011 45.100 -0.253 0.000 0.971 247 G HN 0.743 nan 8.290 nan 0.000 0.488 248 N N 0.313 118.729 118.700 -0.474 0.000 2.483 248 N HA 0.527 5.267 4.740 -0.000 0.000 0.267 248 N C -0.835 174.380 175.510 -0.492 0.000 0.998 248 N CA -0.432 52.393 53.050 -0.375 0.000 0.918 248 N CB 2.210 40.540 38.487 -0.261 0.000 1.215 248 N HN 0.346 nan 8.380 nan 0.000 0.500 249 I N 1.169 121.464 120.570 -0.459 0.000 2.433 249 I HA 0.565 4.735 4.170 -0.000 0.000 0.292 249 I C 0.901 176.714 176.117 -0.506 0.000 1.001 249 I CA -0.674 60.335 61.300 -0.485 0.000 1.119 249 I CB 1.817 39.569 38.000 -0.413 0.000 1.289 249 I HN 0.482 nan 8.210 nan 0.000 0.438 250 G N 2.935 111.522 108.800 -0.355 0.000 2.971 250 G HA2 0.224 4.183 3.960 -0.000 0.000 0.235 250 G HA3 0.224 4.183 3.960 -0.000 0.000 0.235 250 G C 0.088 174.941 174.900 -0.078 0.000 1.351 250 G CA -0.186 44.740 45.100 -0.290 0.000 1.039 250 G HN 0.541 nan 8.290 nan 0.000 0.563 251 D N -0.694 119.771 120.400 0.108 0.000 2.289 251 D HA -0.007 4.633 4.640 -0.000 0.000 0.207 251 D C 2.363 178.740 176.300 0.129 0.000 0.966 251 D CA 1.834 55.930 54.000 0.159 0.000 0.868 251 D CB 0.308 41.224 40.800 0.192 0.000 0.943 251 D HN 0.439 nan 8.370 nan 0.000 0.514 252 T N -4.131 110.487 114.554 0.107 0.000 2.955 252 T HA 0.154 4.504 4.350 -0.000 0.000 0.251 252 T C 0.927 175.714 174.700 0.145 0.000 1.002 252 T CA -0.008 62.159 62.100 0.111 0.000 0.970 252 T CB 1.225 70.137 68.868 0.074 0.000 1.091 252 T HN -0.047 nan 8.240 nan 0.000 0.495 253 T N 0.340 114.961 114.554 0.112 0.000 2.647 253 T HA 0.744 5.094 4.350 -0.000 0.000 0.295 253 T C -2.115 172.546 174.700 -0.065 0.000 1.126 253 T CA -0.020 62.151 62.100 0.119 0.000 1.040 253 T CB 1.449 70.361 68.868 0.073 0.000 1.472 253 T HN 0.697 nan 8.240 nan 0.000 0.500 254 A N 0.750 123.459 122.820 -0.185 0.000 2.574 254 A HA 0.716 5.036 4.320 -0.000 0.000 0.297 254 A C -1.728 175.573 177.584 -0.471 0.000 1.062 254 A CA -0.476 51.233 52.037 -0.547 0.000 0.686 254 A CB 1.663 19.979 19.000 -1.139 0.000 1.285 254 A HN 0.724 nan 8.150 nan 0.000 0.403 255 V N 2.036 121.592 119.914 -0.597 0.000 2.409 255 V HA 0.587 4.707 4.120 -0.000 0.000 0.291 255 V C -1.133 174.627 176.094 -0.557 0.000 1.020 255 V CA -0.213 61.862 62.300 -0.374 0.000 0.848 255 V CB 0.910 32.599 31.823 -0.223 0.000 0.990 255 V HN 0.688 nan 8.190 nan 0.000 0.430 256 F N 3.300 123.236 119.950 -0.023 0.000 2.480 256 F HA 0.767 5.294 4.527 -0.000 0.000 0.329 256 F C 0.377 176.204 175.800 0.046 0.000 1.091 256 F CA -0.490 57.503 58.000 -0.013 0.000 0.972 256 F CB 1.847 40.833 39.000 -0.023 0.000 1.150 256 F HN 0.637 nan 8.300 nan 0.000 0.467 257 E N 1.891 122.203 120.200 0.187 0.000 2.388 257 E HA 0.396 4.746 4.350 -0.000 0.000 0.280 257 E C -3.358 173.236 176.600 -0.011 0.000 1.019 257 E CA -2.390 54.071 56.400 0.102 0.000 0.806 257 E CB 2.337 32.168 29.700 0.219 0.000 1.246 257 E HN 0.113 nan 8.360 nan 0.000 0.443 258 P HA -0.020 nan 4.420 nan 0.000 0.272 258 P C 0.952 178.093 177.300 -0.265 0.000 1.223 258 P CA -0.416 62.504 63.100 -0.299 0.000 0.784 258 P CB 1.166 32.411 31.700 -0.758 0.000 0.923 259 V N 1.051 120.866 119.914 -0.165 0.000 2.427 259 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 259 V C 1.689 177.743 176.094 -0.067 0.000 1.051 259 V CA 1.362 63.617 62.300 -0.075 0.000 1.048 259 V CB -1.786 30.028 31.823 -0.016 0.000 0.666 259 V HN 0.702 nan 8.190 nan 0.000 0.456 260 H N 0.297 119.364 119.070 -0.006 0.000 2.822 260 H HA 0.324 4.880 4.556 -0.000 0.000 0.373 260 H C 0.545 175.864 175.328 -0.015 0.000 1.223 260 H CA 0.136 56.174 56.048 -0.017 0.000 1.436 260 H CB 0.739 30.480 29.762 -0.034 0.000 1.439 260 H HN 0.205 nan 8.280 nan 0.000 0.618 261 G N -0.486 108.446 108.800 0.220 0.000 2.525 261 G HA2 0.160 4.119 3.960 -0.000 0.000 0.287 261 G HA3 0.160 4.119 3.960 -0.000 0.000 0.287 261 G C 0.864 175.865 174.900 0.169 0.000 1.350 261 G CA -0.183 45.001 45.100 0.141 0.000 1.039 261 G HN 0.722 nan 8.290 nan 0.000 0.513 262 S N -1.237 114.517 115.700 0.089 0.000 2.561 262 S HA 0.266 4.736 4.470 -0.000 0.000 0.225 262 S C 1.599 176.218 174.600 0.032 0.000 0.977 262 S CA 1.003 59.242 58.200 0.065 0.000 0.926 262 S CB -0.337 62.906 63.200 0.071 0.000 0.769 262 S HN 2.098 nan 8.310 nan 0.000 0.533 263 A N 2.700 125.528 122.820 0.013 0.000 2.208 263 A HA -0.114 4.206 4.320 -0.000 0.000 0.277 263 A C -0.430 177.150 177.584 -0.006 0.000 1.377 263 A CA 0.685 52.710 52.037 -0.021 0.000 0.758 263 A CB -1.507 17.446 19.000 -0.079 0.000 1.122 263 A HN 0.589 nan 8.150 nan 0.000 0.350 264 P HA -0.103 nan 4.420 nan 0.000 0.222 264 P C 0.720 178.039 177.300 0.033 0.000 1.147 264 P CA 1.266 64.392 63.100 0.043 0.000 0.790 264 P CB 0.111 31.843 31.700 0.053 0.000 0.780 265 D N 0.042 120.449 120.400 0.011 0.000 2.348 265 D HA -0.035 4.605 4.640 -0.000 0.000 0.216 265 D C 1.681 177.980 176.300 -0.001 0.000 0.970 265 D CA 0.758 54.762 54.000 0.006 0.000 0.889 265 D CB -0.102 40.696 40.800 -0.003 0.000 0.912 265 D HN 0.416 nan 8.370 nan 0.000 0.524 266 I N -3.557 117.005 120.570 -0.012 0.000 4.154 266 I HA 0.396 4.566 4.170 -0.000 0.000 0.334 266 I C 0.538 176.639 176.117 -0.026 0.000 1.371 266 I CA -0.548 60.736 61.300 -0.027 0.000 1.110 266 I CB 0.393 38.359 38.000 -0.056 0.000 1.085 266 I HN -0.287 nan 8.210 nan 0.000 0.398 267 A N 1.756 124.580 122.820 0.007 0.000 2.520 267 A HA 0.484 4.804 4.320 -0.000 0.000 0.245 267 A C 1.502 179.131 177.584 0.075 0.000 1.072 267 A CA 0.768 52.827 52.037 0.036 0.000 0.761 267 A CB -0.494 18.589 19.000 0.139 0.000 1.004 267 A HN 1.146 nan 8.150 nan 0.000 0.499 268 G N 1.978 110.786 108.800 0.012 0.000 2.195 268 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.246 268 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.246 268 G C 0.851 175.756 174.900 0.008 0.000 0.984 268 G CA 0.690 45.839 45.100 0.080 0.000 0.633 268 G HN 0.756 nan 8.290 nan 0.000 0.525 269 K N 0.438 120.821 120.400 -0.028 0.000 2.426 269 K HA 0.370 4.690 4.320 -0.000 0.000 0.193 269 K C 1.796 178.368 176.600 -0.048 0.000 1.028 269 K CA 0.497 56.767 56.287 -0.028 0.000 1.047 269 K CB 0.091 32.574 32.500 -0.029 0.000 0.821 269 K HN 1.281 nan 8.250 nan 0.000 0.513 270 G N 2.737 111.489 108.800 -0.080 0.000 2.249 270 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.273 270 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.273 270 G C 0.541 175.396 174.900 -0.075 0.000 1.036 270 G CA 0.630 45.681 45.100 -0.083 0.000 0.824 270 G HN 0.434 nan 8.290 nan 0.000 0.504 271 I N -2.833 117.683 120.570 -0.091 0.000 4.327 271 I HA 0.670 4.840 4.170 -0.000 0.000 0.331 271 I C 1.122 177.157 176.117 -0.136 0.000 1.348 271 I CA 0.421 61.665 61.300 -0.094 0.000 1.152 271 I CB -0.466 37.489 38.000 -0.074 0.000 1.151 271 I HN 0.639 nan 8.210 nan 0.000 0.410 272 A N 2.753 125.478 122.820 -0.158 0.000 2.565 272 A HA 0.018 4.338 4.320 -0.000 0.000 0.237 272 A C 0.270 177.713 177.584 -0.236 0.000 1.053 272 A CA 0.192 52.107 52.037 -0.204 0.000 0.755 272 A CB -0.603 18.273 19.000 -0.207 0.000 0.980 272 A HN 0.684 nan 8.150 nan 0.000 0.506 273 N N 3.071 121.596 118.700 -0.291 0.000 2.408 273 N HA 0.305 5.045 4.740 -0.000 0.000 0.257 273 N C -1.740 173.593 175.510 -0.295 0.000 1.064 273 N CA -1.795 51.019 53.050 -0.393 0.000 0.952 273 N CB 1.085 39.336 38.487 -0.393 0.000 1.093 273 N HN 0.388 nan 8.380 nan 0.000 0.490 274 P HA 0.038 nan 4.420 nan 0.000 0.249 274 P C 0.874 178.172 177.300 -0.003 0.000 1.229 274 P CA 0.296 63.351 63.100 -0.076 0.000 0.788 274 P CB 0.324 32.027 31.700 0.006 0.000 1.072 275 T N 1.012 115.522 114.554 -0.073 0.000 2.620 275 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 275 T C 1.969 176.707 174.700 0.063 0.000 1.044 275 T CA 2.413 64.544 62.100 0.053 0.000 1.161 275 T CB -0.792 68.082 68.868 0.009 0.000 0.862 275 T HN 0.163 nan 8.240 nan 0.000 0.438 276 A N 1.031 123.889 122.820 0.064 0.000 1.930 276 A HA 0.267 4.586 4.320 -0.000 0.000 0.217 276 A C 2.632 180.232 177.584 0.027 0.000 1.175 276 A CA 1.746 53.819 52.037 0.059 0.000 0.627 276 A CB -1.004 18.052 19.000 0.094 0.000 0.815 276 A HN 0.531 nan 8.150 nan 0.000 0.443 277 A N 0.255 123.098 122.820 0.039 0.000 1.877 277 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 277 A C 2.096 179.694 177.584 0.023 0.000 1.186 277 A CA 1.508 53.553 52.037 0.013 0.000 0.620 277 A CB -0.633 18.375 19.000 0.013 0.000 0.822 277 A HN 0.496 nan 8.150 nan 0.000 0.443 278 I N -0.222 120.372 120.570 0.040 0.000 2.179 278 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 278 I C 2.234 178.365 176.117 0.023 0.000 1.088 278 I CA 1.176 62.501 61.300 0.041 0.000 1.357 278 I CB -0.406 37.642 38.000 0.080 0.000 1.051 278 I HN 0.261 nan 8.210 nan 0.000 0.409 279 L N -0.040 121.201 121.223 0.031 0.000 2.275 279 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 279 L C 2.509 179.374 176.870 -0.007 0.000 1.119 279 L CA 0.862 55.711 54.840 0.015 0.000 0.790 279 L CB -0.466 41.611 42.059 0.030 0.000 0.919 279 L HN 0.213 nan 8.230 nan 0.000 0.443 280 S N -0.044 115.658 115.700 0.003 0.000 2.395 280 S HA -0.015 4.455 4.470 -0.000 0.000 0.225 280 S C 2.238 176.782 174.600 -0.093 0.000 1.027 280 S CA 0.869 59.075 58.200 0.011 0.000 0.965 280 S CB -0.048 63.199 63.200 0.079 0.000 0.812 280 S HN 0.469 nan 8.310 nan 0.000 0.482 281 A N 1.726 124.512 122.820 -0.057 0.000 1.972 281 A HA 0.107 4.427 4.320 -0.000 0.000 0.219 281 A C 2.292 179.786 177.584 -0.149 0.000 1.169 281 A CA 1.643 53.630 52.037 -0.083 0.000 0.635 281 A CB -0.923 18.072 19.000 -0.008 0.000 0.810 281 A HN 0.499 nan 8.150 nan 0.000 0.446 282 A N -0.578 122.173 122.820 -0.115 0.000 1.873 282 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 282 A C 2.231 179.706 177.584 -0.182 0.000 1.186 282 A CA 1.653 53.622 52.037 -0.113 0.000 0.616 282 A CB -0.560 18.406 19.000 -0.057 0.000 0.823 282 A HN 0.493 nan 8.150 nan 0.000 0.442 283 M N -1.334 118.138 119.600 -0.214 0.000 2.089 283 M HA -0.259 4.221 4.480 -0.000 0.000 0.257 283 M C 2.472 178.376 176.300 -0.661 0.000 1.071 283 M CA 2.396 57.517 55.300 -0.298 0.000 1.096 283 M CB -0.404 32.083 32.600 -0.189 0.000 1.330 283 M HN 0.639 nan 8.290 nan 0.000 0.403 284 M N 0.419 119.373 119.600 -1.077 0.000 2.065 284 M HA -0.241 4.238 4.480 -0.000 0.000 0.259 284 M C 2.013 178.086 176.300 -0.377 0.000 1.069 284 M CA 1.762 56.398 55.300 -1.107 0.000 1.110 284 M CB -0.151 32.023 32.600 -0.710 0.000 1.328 284 M HN 0.253 nan 8.290 nan 0.000 0.405 285 L N 0.022 121.074 121.223 -0.285 0.000 2.013 285 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 285 L C 2.425 179.189 176.870 -0.176 0.000 1.073 285 L CA 1.726 56.434 54.840 -0.220 0.000 0.753 285 L CB -1.159 40.804 42.059 -0.161 0.000 0.890 285 L HN 0.465 nan 8.230 nan 0.000 0.432 286 D N -0.387 119.933 120.400 -0.133 0.000 2.104 286 D HA -0.289 4.351 4.640 -0.000 0.000 0.194 286 D C 2.088 178.379 176.300 -0.016 0.000 0.994 286 D CA 1.493 55.456 54.000 -0.063 0.000 0.830 286 D CB -0.106 40.675 40.800 -0.030 0.000 0.959 286 D HN 0.373 nan 8.370 nan 0.000 0.452 287 Y N 1.202 121.432 120.300 -0.117 0.000 2.224 287 Y HA -0.097 4.453 4.550 -0.000 0.000 0.289 287 Y C 2.084 177.974 175.900 -0.017 0.000 1.146 287 Y CA 1.344 59.444 58.100 -0.000 0.000 1.182 287 Y CB -0.401 38.153 38.460 0.157 0.000 0.983 287 Y HN -0.025 nan 8.280 nan 0.000 0.524 288 L N -0.090 121.012 121.223 -0.201 0.000 2.622 288 L HA 0.099 4.439 4.340 -0.000 0.000 0.233 288 L C 1.641 178.355 176.870 -0.260 0.000 1.156 288 L CA 0.837 55.475 54.840 -0.335 0.000 0.866 288 L CB -0.788 40.956 42.059 -0.525 0.000 0.980 288 L HN 0.561 nan 8.230 nan 0.000 0.448 289 G N 0.036 108.724 108.800 -0.188 0.000 2.132 289 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.228 289 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.228 289 G C 0.170 175.022 174.900 -0.081 0.000 1.000 289 G CA -0.331 44.709 45.100 -0.099 0.000 0.693 289 G HN 0.325 nan 8.290 nan 0.000 0.515 290 E N 0.383 120.504 120.200 -0.133 0.000 3.012 290 E HA 0.193 4.543 4.350 -0.000 0.000 0.228 290 E C 1.579 178.134 176.600 -0.076 0.000 1.184 290 E CA -0.394 55.943 56.400 -0.105 0.000 1.407 290 E CB 0.190 29.785 29.700 -0.176 0.000 1.438 290 E HN 0.622 nan 8.360 nan 0.000 0.435 291 K N 0.388 120.758 120.400 -0.050 0.000 2.063 291 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 291 K C 1.381 177.965 176.600 -0.026 0.000 1.048 291 K CA 0.893 57.160 56.287 -0.034 0.000 0.928 291 K CB 0.311 32.801 32.500 -0.017 0.000 0.713 291 K HN 0.075 nan 8.250 nan 0.000 0.442 292 E N 1.032 121.220 120.200 -0.020 0.000 2.047 292 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 292 E C 2.186 178.775 176.600 -0.018 0.000 0.987 292 E CA 1.247 57.638 56.400 -0.014 0.000 0.799 292 E CB -0.335 29.360 29.700 -0.008 0.000 0.752 292 E HN 0.330 nan 8.360 nan 0.000 0.449 293 A N 1.679 124.485 122.820 -0.024 0.000 1.908 293 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 293 A C 2.447 180.011 177.584 -0.033 0.000 1.181 293 A CA 2.202 54.224 52.037 -0.026 0.000 0.627 293 A CB -0.634 18.348 19.000 -0.030 0.000 0.818 293 A HN 0.270 nan 8.150 nan 0.000 0.445 294 A N -0.243 122.550 122.820 -0.046 0.000 1.908 294 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 294 A C 2.113 179.679 177.584 -0.030 0.000 1.181 294 A CA 2.063 54.071 52.037 -0.049 0.000 0.627 294 A CB -0.443 18.519 19.000 -0.063 0.000 0.818 294 A HN 0.532 nan 8.150 nan 0.000 0.445 295 K N -0.687 119.700 120.400 -0.021 0.000 2.097 295 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 295 K C 2.301 178.894 176.600 -0.010 0.000 1.050 295 K CA 1.188 57.468 56.287 -0.012 0.000 0.938 295 K CB -0.150 32.346 32.500 -0.007 0.000 0.718 295 K HN 0.372 nan 8.250 nan 0.000 0.442 296 R N 0.295 120.788 120.500 -0.012 0.000 2.105 296 R HA -0.122 4.218 4.340 -0.000 0.000 0.239 296 R C 2.205 178.497 176.300 -0.012 0.000 1.135 296 R CA 1.371 57.464 56.100 -0.011 0.000 0.967 296 R CB -0.492 29.802 30.300 -0.011 0.000 0.861 296 R HN 0.051 nan 8.270 nan 0.000 0.442 297 V N 1.003 120.909 119.914 -0.013 0.000 2.307 297 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 297 V C 2.348 178.439 176.094 -0.004 0.000 1.045 297 V CA 1.734 64.028 62.300 -0.010 0.000 1.024 297 V CB -0.504 31.311 31.823 -0.013 0.000 0.651 297 V HN 0.376 nan 8.190 nan 0.000 0.449 298 E N 0.225 120.423 120.200 -0.004 0.000 2.097 298 E HA -0.298 4.051 4.350 -0.000 0.000 0.196 298 E C 2.304 178.907 176.600 0.005 0.000 1.000 298 E CA 1.694 58.097 56.400 0.005 0.000 0.804 298 E CB -0.047 29.656 29.700 0.004 0.000 0.740 298 E HN 0.556 nan 8.360 nan 0.000 0.454 299 K N -0.176 120.222 120.400 -0.003 0.000 2.057 299 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 299 K C 2.176 178.766 176.600 -0.015 0.000 1.049 299 K CA 1.045 57.328 56.287 -0.006 0.000 0.931 299 K CB -0.173 32.322 32.500 -0.008 0.000 0.714 299 K HN 0.117 nan 8.250 nan 0.000 0.440 300 A N 1.055 123.862 122.820 -0.022 0.000 1.908 300 A HA -0.152 4.167 4.320 -0.000 0.000 0.218 300 A C 2.373 179.924 177.584 -0.056 0.000 1.181 300 A CA 1.634 53.645 52.037 -0.042 0.000 0.627 300 A CB -0.743 18.231 19.000 -0.043 0.000 0.818 300 A HN 0.082 nan 8.150 nan 0.000 0.445 301 V N 0.522 120.424 119.914 -0.020 0.000 2.261 301 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 301 V C 2.261 178.367 176.094 0.021 0.000 1.047 301 V CA 2.318 64.627 62.300 0.015 0.000 1.015 301 V CB -0.862 31.003 31.823 0.072 0.000 0.642 301 V HN 0.493 nan 8.190 nan 0.000 0.446 302 D N -0.183 120.228 120.400 0.018 0.000 2.104 302 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 302 D C 1.997 178.299 176.300 0.003 0.000 0.994 302 D CA 1.254 55.266 54.000 0.021 0.000 0.830 302 D CB -0.324 40.485 40.800 0.015 0.000 0.959 302 D HN 0.301 nan 8.370 nan 0.000 0.452 303 L N 0.588 121.799 121.223 -0.020 0.000 2.012 303 L HA -0.168 4.171 4.340 -0.000 0.000 0.210 303 L C 2.327 179.164 176.870 -0.054 0.000 1.073 303 L CA 1.354 56.173 54.840 -0.034 0.000 0.748 303 L CB -0.443 41.590 42.059 -0.043 0.000 0.891 303 L HN -0.101 nan 8.230 nan 0.000 0.431 304 V N -0.627 119.225 119.914 -0.104 0.000 2.427 304 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 304 V C 2.503 178.564 176.094 -0.055 0.000 1.051 304 V CA 1.689 63.880 62.300 -0.183 0.000 1.048 304 V CB -0.550 30.988 31.823 -0.476 0.000 0.666 304 V HN 0.415 nan 8.190 nan 0.000 0.456 305 L N -0.093 121.155 121.223 0.043 0.000 2.131 305 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 305 L C 2.604 179.515 176.870 0.068 0.000 1.092 305 L CA 1.820 56.736 54.840 0.128 0.000 0.759 305 L CB -0.459 41.676 42.059 0.127 0.000 0.903 305 L HN 0.444 nan 8.230 nan 0.000 0.435 306 E N 0.641 120.859 120.200 0.031 0.000 2.076 306 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 306 E C 1.450 178.057 176.600 0.012 0.000 0.979 306 E CA 0.770 57.182 56.400 0.019 0.000 0.807 306 E CB 0.327 30.031 29.700 0.008 0.000 0.761 306 E HN 0.413 nan 8.360 nan 0.000 0.454 307 R N -0.412 120.087 120.500 -0.000 0.000 2.596 307 R HA 0.262 4.601 4.340 -0.000 0.000 0.369 307 R C 0.074 176.369 176.300 -0.008 0.000 1.042 307 R CA 0.270 56.366 56.100 -0.007 0.000 1.120 307 R CB 1.531 31.820 30.300 -0.018 0.000 1.353 307 R HN 0.205 nan 8.270 nan 0.000 0.564 308 G N 2.102 110.907 108.800 0.008 0.000 2.814 308 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.677 308 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.677 308 G C -2.672 172.212 174.900 -0.026 0.000 1.429 308 G CA -1.248 43.865 45.100 0.023 0.000 0.868 308 G HN -0.014 nan 8.290 nan 0.000 0.553 309 P HA 0.447 nan 4.420 nan 0.000 0.272 309 P C 0.036 177.452 177.300 0.193 0.000 1.223 309 P CA 0.051 63.200 63.100 0.082 0.000 0.784 309 P CB 0.483 32.236 31.700 0.088 0.000 0.923 310 M N 1.639 121.317 119.600 0.130 0.000 2.114 310 M HA 0.238 4.718 4.480 -0.000 0.000 0.332 310 M C 0.319 176.653 176.300 0.057 0.000 1.014 310 M CA -0.386 54.982 55.300 0.113 0.000 0.956 310 M CB 1.300 33.938 32.600 0.063 0.000 1.551 310 M HN 0.323 nan 8.290 nan 0.000 0.427 311 T N 0.477 115.037 114.554 0.010 0.000 2.813 311 T HA 0.231 4.581 4.350 -0.000 0.000 0.297 311 T C -2.057 172.607 174.700 -0.059 0.000 1.036 311 T CA -1.371 60.693 62.100 -0.060 0.000 1.044 311 T CB 0.262 69.023 68.868 -0.179 0.000 0.993 311 T HN 0.355 nan 8.240 nan 0.000 0.535 312 P HA -0.152 nan 4.420 nan 0.000 0.217 312 P C 1.412 178.677 177.300 -0.057 0.000 1.148 312 P CA 1.262 64.332 63.100 -0.051 0.000 0.828 312 P CB -0.084 31.584 31.700 -0.053 0.000 0.783 313 D N -0.500 119.851 120.400 -0.082 0.000 2.264 313 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 313 D C 1.437 177.700 176.300 -0.061 0.000 0.966 313 D CA 0.945 54.897 54.000 -0.080 0.000 0.864 313 D CB -0.727 40.006 40.800 -0.111 0.000 0.933 313 D HN 0.261 nan 8.370 nan 0.000 0.499 314 L N -0.603 120.587 121.223 -0.055 0.000 2.667 314 L HA 0.331 4.671 4.340 -0.000 0.000 0.232 314 L C 1.429 178.291 176.870 -0.012 0.000 1.138 314 L CA 0.305 55.128 54.840 -0.028 0.000 0.921 314 L CB 0.373 42.422 42.059 -0.015 0.000 1.180 314 L HN 0.231 nan 8.230 nan 0.000 0.487 315 G N -0.151 108.638 108.800 -0.018 0.000 2.131 315 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.223 315 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.223 315 G C 0.322 175.219 174.900 -0.005 0.000 0.990 315 G CA -0.158 44.936 45.100 -0.011 0.000 0.671 315 G HN 0.516 nan 8.290 nan 0.000 0.521 316 G N -0.650 108.148 108.800 -0.004 0.000 3.175 316 G HA2 0.649 4.608 3.960 -0.000 0.000 0.255 316 G HA3 0.649 4.608 3.960 -0.000 0.000 0.255 316 G C 0.228 175.126 174.900 -0.004 0.000 1.352 316 G CA 0.626 45.728 45.100 0.003 0.000 1.037 316 G HN 0.591 nan 8.290 nan 0.000 0.556 317 D N -1.451 118.950 120.400 0.003 0.000 2.540 317 D HA 0.364 5.004 4.640 -0.000 0.000 0.229 317 D C 0.902 177.204 176.300 0.003 0.000 1.250 317 D CA 0.120 54.119 54.000 -0.002 0.000 0.817 317 D CB 0.161 40.960 40.800 -0.002 0.000 1.060 317 D HN 0.507 nan 8.370 nan 0.000 0.508 318 A N 0.801 123.630 122.820 0.016 0.000 2.366 318 A HA 0.550 4.870 4.320 -0.000 0.000 0.249 318 A C 0.827 178.422 177.584 0.020 0.000 1.084 318 A CA 0.082 52.137 52.037 0.031 0.000 0.794 318 A CB 0.243 19.284 19.000 0.068 0.000 1.034 318 A HN 0.331 nan 8.150 nan 0.000 0.491 319 T N -1.786 112.785 114.554 0.027 0.000 2.881 319 T HA 0.379 4.729 4.350 -0.000 0.000 0.278 319 T C 1.194 175.910 174.700 0.028 0.000 0.982 319 T CA 0.242 62.347 62.100 0.009 0.000 0.989 319 T CB 0.669 69.540 68.868 0.004 0.000 1.058 319 T HN 0.526 nan 8.240 nan 0.000 0.529 320 T N 0.632 115.178 114.554 -0.014 0.000 2.665 320 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 320 T C 1.765 176.503 174.700 0.062 0.000 1.035 320 T CA 1.976 64.070 62.100 -0.010 0.000 1.151 320 T CB -0.511 68.317 68.868 -0.068 0.000 0.862 320 T HN 0.853 nan 8.240 nan 0.000 0.438 321 E N 1.592 121.811 120.200 0.031 0.000 2.051 321 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 321 E C 2.264 178.894 176.600 0.050 0.000 0.991 321 E CA 1.529 57.948 56.400 0.032 0.000 0.799 321 E CB -0.705 29.001 29.700 0.010 0.000 0.748 321 E HN 0.432 nan 8.360 nan 0.000 0.449 322 A N -0.256 122.598 122.820 0.057 0.000 1.933 322 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 322 A C 2.267 179.891 177.584 0.067 0.000 1.175 322 A CA 1.451 53.517 52.037 0.049 0.000 0.628 322 A CB -1.002 18.026 19.000 0.046 0.000 0.814 322 A HN 0.466 nan 8.150 nan 0.000 0.444 323 F N 1.227 121.162 119.950 -0.025 0.000 2.146 323 F HA -0.147 4.379 4.527 -0.000 0.000 0.298 323 F C 2.524 178.311 175.800 -0.022 0.000 1.096 323 F CA 2.248 60.234 58.000 -0.023 0.000 1.275 323 F CB -0.388 38.595 39.000 -0.027 0.000 1.008 323 F HN 0.215 nan 8.300 nan 0.000 0.480 324 T N -0.125 114.544 114.554 0.190 0.000 2.746 324 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 324 T C 1.722 176.413 174.700 -0.016 0.000 1.039 324 T CA 1.709 63.865 62.100 0.093 0.000 1.142 324 T CB -0.352 68.566 68.868 0.083 0.000 0.866 324 T HN 0.368 nan 8.240 nan 0.000 0.444 325 E N 1.045 121.234 120.200 -0.018 0.000 2.077 325 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 325 E C 2.578 179.134 176.600 -0.074 0.000 0.989 325 E CA 1.013 57.392 56.400 -0.036 0.000 0.800 325 E CB -0.227 29.460 29.700 -0.022 0.000 0.746 325 E HN 0.485 nan 8.360 nan 0.000 0.452 326 A N 0.837 123.584 122.820 -0.123 0.000 1.933 326 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 326 A C 2.480 179.944 177.584 -0.199 0.000 1.175 326 A CA 1.152 53.087 52.037 -0.170 0.000 0.628 326 A CB -0.578 18.283 19.000 -0.232 0.000 0.814 326 A HN 0.115 nan 8.150 nan 0.000 0.444 327 V N -0.470 119.293 119.914 -0.252 0.000 2.307 327 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 327 V C 2.573 178.609 176.094 -0.097 0.000 1.045 327 V CA 1.895 64.079 62.300 -0.194 0.000 1.024 327 V CB -0.785 30.933 31.823 -0.175 0.000 0.651 327 V HN 0.366 nan 8.190 nan 0.000 0.449 328 V N -0.003 119.869 119.914 -0.069 0.000 2.287 328 V HA -0.323 3.796 4.120 -0.000 0.000 0.248 328 V C 2.432 178.502 176.094 -0.039 0.000 1.053 328 V CA 2.373 64.650 62.300 -0.038 0.000 1.027 328 V CB -0.653 31.155 31.823 -0.025 0.000 0.646 328 V HN 0.619 nan 8.190 nan 0.000 0.447 329 E N -0.049 120.121 120.200 -0.050 0.000 2.072 329 E HA -0.154 4.195 4.350 -0.000 0.000 0.191 329 E C 2.315 178.887 176.600 -0.046 0.000 0.985 329 E CA 1.235 57.609 56.400 -0.043 0.000 0.801 329 E CB -0.371 29.301 29.700 -0.046 0.000 0.750 329 E HN 0.600 nan 8.360 nan 0.000 0.452 330 A N 1.184 123.966 122.820 -0.064 0.000 1.902 330 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 330 A C 2.148 179.707 177.584 -0.042 0.000 1.181 330 A CA 1.001 53.002 52.037 -0.059 0.000 0.623 330 A CB -0.567 18.383 19.000 -0.082 0.000 0.818 330 A HN 0.226 nan 8.150 nan 0.000 0.443 331 L N 0.289 121.488 121.223 -0.040 0.000 2.013 331 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 331 L C 2.190 179.050 176.870 -0.018 0.000 1.073 331 L CA 2.341 57.165 54.840 -0.026 0.000 0.753 331 L CB -0.554 41.493 42.059 -0.020 0.000 0.890 331 L HN 0.307 nan 8.230 nan 0.000 0.432 332 K N -0.892 119.498 120.400 -0.017 0.000 2.218 332 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 332 K C 1.823 178.416 176.600 -0.011 0.000 1.046 332 K CA 1.488 57.768 56.287 -0.011 0.000 0.933 332 K CB -0.637 31.857 32.500 -0.011 0.000 0.728 332 K HN 0.370 nan 8.250 nan 0.000 0.454 333 S N 0.330 116.020 115.700 -0.016 0.000 2.556 333 S HA 0.194 4.664 4.470 -0.000 0.000 0.216 333 S C 0.742 175.334 174.600 -0.013 0.000 0.970 333 S CA -0.145 58.046 58.200 -0.014 0.000 0.912 333 S CB 0.102 63.292 63.200 -0.017 0.000 0.790 333 S HN 0.076 nan 8.310 nan 0.000 0.504 334 L N 0.000 121.215 121.223 -0.014 0.000 2.949 334 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 334 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 334 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502