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 3m24_1_D DATA FIRST_RESID 2 DATA SEQUENCE EELIKENMHM KLYMEGTVDN HHFKCTSEGE GKPYEGTQTM RIKVVEGGPL DATA SEQUENCE PFAFDILATS FXXXSKTFIN HTQGIPDFFK QSFPEGFTWE RVTTYEDGGV DATA SEQUENCE LTATQDTSLQ DGCLIYNVKI RGVNFTSNGP VMQKKTLGWE AFTETLYPAD DATA SEQUENCE GGLEGRNDMA LKLVGGSHLI ANIKTTYRSK KPAKNLKMPG VYYVDYRLER DATA SEQUENCE IKEANNETYV EQHEVAVARY CDLPSKL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.647 176.600 0.078 0.000 1.382 2 E CA 0.000 56.441 56.400 0.069 0.000 0.976 2 E CB 0.000 29.741 29.700 0.069 0.000 0.812 3 E N 1.332 121.562 120.200 0.050 0.000 2.528 3 E HA 0.124 4.474 4.350 -0.001 0.000 0.237 3 E C 1.150 177.769 176.600 0.032 0.000 1.408 3 E CA 0.148 56.572 56.400 0.041 0.000 1.571 3 E CB -0.486 29.223 29.700 0.015 0.000 1.395 3 E HN 0.296 nan 8.360 nan 0.000 0.438 4 L N -0.199 121.042 121.223 0.030 0.000 2.470 4 L HA 0.198 4.537 4.340 -0.001 0.000 0.219 4 L C 0.283 177.112 176.870 -0.069 0.000 1.071 4 L CA -0.029 54.808 54.840 -0.006 0.000 0.850 4 L CB 0.366 42.434 42.059 0.015 0.000 1.040 4 L HN 0.172 nan 8.230 nan 0.000 0.475 5 I N 1.542 122.075 120.570 -0.062 0.000 2.301 5 I HA 0.138 4.307 4.170 -0.001 0.000 0.292 5 I C 0.220 176.379 176.117 0.070 0.000 1.046 5 I CA -0.067 61.163 61.300 -0.118 0.000 1.282 5 I CB 0.523 38.383 38.000 -0.233 0.000 1.409 5 I HN 0.072 nan 8.210 nan 0.000 0.484 6 K N 4.352 124.773 120.400 0.036 0.000 2.102 6 K HA 0.185 4.505 4.320 -0.001 0.000 0.244 6 K C 1.034 177.738 176.600 0.173 0.000 1.021 6 K CA -0.462 55.885 56.287 0.100 0.000 0.913 6 K CB 0.802 33.334 32.500 0.054 0.000 1.062 6 K HN 0.375 nan 8.250 nan 0.000 0.485 7 E N 0.276 120.572 120.200 0.160 0.000 2.209 7 E HA -0.183 4.167 4.350 -0.001 0.000 0.196 7 E C -0.439 176.242 176.600 0.135 0.000 0.993 7 E CA 1.273 57.778 56.400 0.174 0.000 0.819 7 E CB -0.290 29.463 29.700 0.089 0.000 0.745 7 E HN 0.336 nan 8.360 nan 0.000 0.477 8 N N -0.016 118.739 118.700 0.093 0.000 2.448 8 N HA 0.288 5.027 4.740 -0.001 0.000 0.279 8 N C -1.164 174.378 175.510 0.052 0.000 1.025 8 N CA -0.352 52.737 53.050 0.066 0.000 0.898 8 N CB 1.143 39.651 38.487 0.035 0.000 1.303 8 N HN -0.093 nan 8.380 nan 0.000 0.495 9 M N 1.424 121.073 119.600 0.082 0.000 2.528 9 M HA 0.389 4.869 4.480 -0.001 0.000 0.321 9 M C -0.233 176.100 176.300 0.056 0.000 1.153 9 M CA -0.497 54.863 55.300 0.100 0.000 0.951 9 M CB 1.411 34.061 32.600 0.084 0.000 1.705 9 M HN 0.475 nan 8.290 nan 0.000 0.451 10 H N 2.822 121.965 119.070 0.121 0.000 2.544 10 H HA 0.780 5.336 4.556 -0.001 0.000 0.342 10 H C -0.508 174.873 175.328 0.089 0.000 1.185 10 H CA -0.321 55.783 56.048 0.093 0.000 1.264 10 H CB 2.082 31.872 29.762 0.046 0.000 1.607 10 H HN 0.612 nan 8.280 nan 0.000 0.550 11 M N 0.354 120.067 119.600 0.189 0.000 2.413 11 M HA 0.509 4.989 4.480 -0.001 0.000 0.287 11 M C -1.822 174.503 176.300 0.042 0.000 1.186 11 M CA -0.942 54.399 55.300 0.067 0.000 0.927 11 M CB 3.113 35.798 32.600 0.142 0.000 1.715 11 M HN 0.220 nan 8.290 nan 0.000 0.478 12 K N 2.599 122.969 120.400 -0.049 0.000 2.324 12 K HA 0.801 5.120 4.320 -0.001 0.000 0.253 12 K C -1.821 174.725 176.600 -0.088 0.000 0.932 12 K CA -0.762 55.477 56.287 -0.080 0.000 0.799 12 K CB 3.417 35.860 32.500 -0.095 0.000 1.154 12 K HN 0.839 nan 8.250 nan 0.000 0.425 13 L N 2.698 123.845 121.223 -0.127 0.000 2.386 13 L HA 0.528 4.867 4.340 -0.001 0.000 0.271 13 L C -1.812 174.899 176.870 -0.265 0.000 0.993 13 L CA -0.727 54.125 54.840 0.019 0.000 0.819 13 L CB 1.202 43.448 42.059 0.312 0.000 1.294 13 L HN 0.548 nan 8.230 nan 0.000 0.414 14 Y N 5.335 125.731 120.300 0.160 0.000 2.350 14 Y HA 0.601 5.151 4.550 -0.000 0.000 0.338 14 Y C -0.076 175.866 175.900 0.070 0.000 0.961 14 Y CA -0.541 57.625 58.100 0.109 0.000 1.100 14 Y CB 1.992 40.491 38.460 0.065 0.000 1.179 14 Y HN 0.495 nan 8.280 nan 0.000 0.454 15 M N 4.802 124.521 119.600 0.199 0.000 2.327 15 M HA 0.500 4.980 4.480 -0.001 0.000 0.298 15 M C -1.608 174.680 176.300 -0.020 0.000 1.065 15 M CA -0.360 54.983 55.300 0.071 0.000 0.916 15 M CB 2.179 34.825 32.600 0.076 0.000 1.630 15 M HN 0.882 nan 8.290 nan 0.000 0.442 16 E N 3.605 123.703 120.200 -0.170 0.000 2.383 16 E HA 0.928 5.278 4.350 -0.001 0.000 0.275 16 E C -0.835 175.440 176.600 -0.541 0.000 0.918 16 E CA -0.957 55.223 56.400 -0.367 0.000 0.764 16 E CB 2.564 32.187 29.700 -0.128 0.000 1.252 16 E HN 0.901 nan 8.360 nan 0.000 0.449 17 G N 0.527 108.809 108.800 -0.863 0.000 2.344 17 G HA2 0.375 4.334 3.960 -0.001 0.000 0.282 17 G HA3 0.375 4.334 3.960 -0.001 0.000 0.282 17 G C -1.345 173.306 174.900 -0.414 0.000 1.281 17 G CA -0.361 44.429 45.100 -0.517 0.000 0.877 17 G HN 0.579 nan 8.290 nan 0.000 0.494 18 T N -0.117 114.438 114.554 0.003 0.000 2.921 18 T HA 0.605 4.954 4.350 -0.001 0.000 0.297 18 T C -0.915 173.911 174.700 0.209 0.000 1.013 18 T CA -0.371 61.851 62.100 0.203 0.000 0.990 18 T CB 1.954 70.911 68.868 0.147 0.000 1.023 18 T HN 0.806 nan 8.240 nan 0.000 0.447 19 V N 3.935 123.952 119.914 0.172 0.000 2.409 19 V HA 0.373 4.493 4.120 -0.001 0.000 0.291 19 V C 0.292 176.395 176.094 0.015 0.000 1.020 19 V CA -0.342 61.875 62.300 -0.138 0.000 0.848 19 V CB 1.168 32.426 31.823 -0.942 0.000 0.990 19 V HN 1.040 nan 8.190 nan 0.000 0.430 20 D N 4.009 124.453 120.400 0.073 0.000 4.438 20 D HA -0.260 4.380 4.640 -0.001 0.000 0.158 20 D C 0.970 177.343 176.300 0.122 0.000 0.686 20 D CA 2.403 56.471 54.000 0.114 0.000 1.183 20 D CB -0.629 40.242 40.800 0.118 0.000 0.623 20 D HN 0.866 nan 8.370 nan 0.000 0.521 21 N N 0.422 119.214 118.700 0.153 0.000 2.194 21 N HA 0.085 4.824 4.740 -0.001 0.000 0.231 21 N C -0.591 175.042 175.510 0.204 0.000 1.247 21 N CA -0.037 53.102 53.050 0.148 0.000 0.884 21 N CB -0.240 38.316 38.487 0.114 0.000 1.146 21 N HN 0.492 nan 8.380 nan 0.000 0.516 22 H N 0.439 119.618 119.070 0.181 0.000 2.597 22 H HA 0.286 4.842 4.556 -0.000 0.000 0.303 22 H C -0.861 174.672 175.328 0.341 0.000 1.057 22 H CA -0.465 55.733 56.048 0.250 0.000 1.261 22 H CB 0.327 30.262 29.762 0.288 0.000 1.397 22 H HN 0.256 nan 8.280 nan 0.000 0.461 23 H N 5.333 124.368 119.070 -0.059 0.000 2.582 23 H HA 0.337 4.892 4.556 -0.000 0.000 0.345 23 H C -1.085 174.327 175.328 0.140 0.000 1.104 23 H CA -0.302 55.760 56.048 0.023 0.000 1.390 23 H CB 0.168 29.891 29.762 -0.064 0.000 1.461 23 H HN 0.513 nan 8.280 nan 0.000 0.551 24 F N 1.173 120.742 119.950 -0.635 0.000 2.631 24 F HA 0.612 5.139 4.527 -0.000 0.000 0.308 24 F C -1.692 173.861 175.800 -0.411 0.000 1.097 24 F CA -1.190 56.607 58.000 -0.337 0.000 0.952 24 F CB 1.530 40.577 39.000 0.078 0.000 1.307 24 F HN 0.363 nan 8.300 nan 0.000 0.450 25 K N 2.312 122.674 120.400 -0.065 0.000 2.371 25 K HA 0.758 5.078 4.320 -0.001 0.000 0.251 25 K C -1.785 174.961 176.600 0.244 0.000 0.934 25 K CA -0.722 55.569 56.287 0.007 0.000 0.798 25 K CB 2.251 34.776 32.500 0.041 0.000 1.204 25 K HN 0.845 nan 8.250 nan 0.000 0.427 26 C N 1.253 120.720 119.300 0.278 0.000 2.712 26 C HA 0.648 5.108 4.460 -0.001 0.000 0.308 26 C C -0.271 174.890 174.990 0.285 0.000 1.201 26 C CA -0.625 58.604 59.018 0.352 0.000 1.554 26 C CB 1.711 29.787 27.740 0.559 0.000 2.117 26 C HN 0.924 nan 8.230 nan 0.000 0.480 27 T N -0.126 114.564 114.554 0.227 0.000 2.893 27 T HA 0.880 5.230 4.350 -0.001 0.000 0.291 27 T C -0.680 174.083 174.700 0.104 0.000 1.028 27 T CA -0.430 61.741 62.100 0.118 0.000 0.995 27 T CB 1.687 70.594 68.868 0.065 0.000 1.051 27 T HN 0.986 nan 8.240 nan 0.000 0.470 28 S N 0.708 116.437 115.700 0.048 0.000 2.540 28 S HA 0.757 5.226 4.470 -0.001 0.000 0.275 28 S C -1.359 173.254 174.600 0.021 0.000 1.123 28 S CA -1.077 57.153 58.200 0.049 0.000 0.907 28 S CB 1.747 65.001 63.200 0.091 0.000 1.081 28 S HN 1.002 nan 8.310 nan 0.000 0.476 29 E N 0.949 121.170 120.200 0.036 0.000 2.256 29 E HA 0.918 5.268 4.350 -0.001 0.000 0.267 29 E C 0.162 176.801 176.600 0.064 0.000 0.892 29 E CA -0.928 55.503 56.400 0.052 0.000 0.775 29 E CB 1.537 31.269 29.700 0.053 0.000 1.207 29 E HN 1.046 nan 8.360 nan 0.000 0.420 30 G N 0.343 109.190 108.800 0.079 0.000 2.490 30 G HA2 0.565 4.525 3.960 -0.001 0.000 0.308 30 G HA3 0.565 4.525 3.960 -0.001 0.000 0.308 30 G C -1.606 173.305 174.900 0.018 0.000 1.286 30 G CA -0.613 44.511 45.100 0.040 0.000 0.825 30 G HN 0.765 nan 8.290 nan 0.000 0.479 31 E N -1.173 118.968 120.200 -0.097 0.000 2.437 31 E HA 0.726 5.076 4.350 -0.001 0.000 0.280 31 E C -0.372 176.084 176.600 -0.239 0.000 1.044 31 E CA -0.296 55.989 56.400 -0.191 0.000 0.826 31 E CB 1.391 30.884 29.700 -0.345 0.000 1.358 31 E HN 1.946 nan 8.360 nan 0.000 0.459 32 G N 0.119 108.828 108.800 -0.150 0.000 2.488 32 G HA2 0.496 4.456 3.960 -0.001 0.000 0.301 32 G HA3 0.496 4.456 3.960 -0.001 0.000 0.301 32 G C -1.715 173.320 174.900 0.225 0.000 1.339 32 G CA -0.930 44.127 45.100 -0.071 0.000 0.803 32 G HN 0.272 nan 8.290 nan 0.000 0.482 33 K N 1.415 121.955 120.400 0.233 0.000 2.404 33 K HA 0.453 4.772 4.320 -0.001 0.000 0.257 33 K C -1.958 174.795 176.600 0.254 0.000 1.026 33 K CA -1.887 54.536 56.287 0.227 0.000 0.951 33 K CB 2.501 35.091 32.500 0.149 0.000 1.203 33 K HN 0.058 nan 8.250 nan 0.000 0.446 34 P HA -0.186 nan 4.420 nan 0.000 0.216 34 P C 0.331 177.495 177.300 -0.227 0.000 1.153 34 P CA 1.347 64.305 63.100 -0.237 0.000 0.858 34 P CB 0.087 31.392 31.700 -0.659 0.000 0.789 35 Y N -0.810 119.510 120.300 0.034 0.000 2.544 35 Y HA 0.047 4.597 4.550 -0.000 0.000 0.286 35 Y C 2.108 178.036 175.900 0.045 0.000 1.141 35 Y CA 0.600 58.722 58.100 0.036 0.000 1.299 35 Y CB -0.463 38.007 38.460 0.016 0.000 1.030 35 Y HN 0.045 nan 8.280 nan 0.000 0.543 36 E N -0.704 119.603 120.200 0.178 0.000 2.447 36 E HA 0.114 4.464 4.350 -0.001 0.000 0.195 36 E C 1.403 178.053 176.600 0.083 0.000 1.028 36 E CA 0.497 56.968 56.400 0.119 0.000 0.876 36 E CB 0.193 29.960 29.700 0.112 0.000 0.885 36 E HN 0.476 nan 8.360 nan 0.000 0.500 37 G N 2.675 111.532 108.800 0.095 0.000 2.160 37 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.244 37 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.244 37 G C 0.321 175.250 174.900 0.049 0.000 1.022 37 G CA 0.731 45.870 45.100 0.065 0.000 0.741 37 G HN 0.328 nan 8.290 nan 0.000 0.508 38 T N -2.491 112.104 114.554 0.069 0.000 2.885 38 T HA 0.792 5.141 4.350 -0.001 0.000 0.285 38 T C -0.590 174.021 174.700 -0.149 0.000 1.019 38 T CA 0.169 62.245 62.100 -0.041 0.000 1.010 38 T CB 2.372 71.267 68.868 0.045 0.000 1.022 38 T HN 1.376 nan 8.240 nan 0.000 0.466 39 Q N 0.273 119.838 119.800 -0.392 0.000 2.468 39 Q HA 0.531 4.871 4.340 -0.001 0.000 0.263 39 Q C -1.708 174.033 176.000 -0.432 0.000 0.979 39 Q CA -0.974 54.550 55.803 -0.465 0.000 0.932 39 Q CB 1.371 29.677 28.738 -0.721 0.000 1.462 39 Q HN 0.585 nan 8.270 nan 0.000 0.403 40 T N 2.691 117.104 114.554 -0.236 0.000 2.855 40 T HA 0.724 5.074 4.350 -0.001 0.000 0.281 40 T C -0.923 173.723 174.700 -0.091 0.000 1.007 40 T CA -0.572 61.475 62.100 -0.087 0.000 1.009 40 T CB 1.225 70.116 68.868 0.038 0.000 0.983 40 T HN 0.660 nan 8.240 nan 0.000 0.455 41 M N 3.400 122.963 119.600 -0.062 0.000 2.326 41 M HA 0.480 4.960 4.480 -0.001 0.000 0.292 41 M C -1.328 174.914 176.300 -0.096 0.000 1.081 41 M CA -0.638 54.629 55.300 -0.054 0.000 0.919 41 M CB 1.665 34.246 32.600 -0.032 0.000 1.634 41 M HN 0.534 nan 8.290 nan 0.000 0.451 42 R N 5.287 125.742 120.500 -0.075 0.000 2.393 42 R HA 0.709 5.049 4.340 -0.001 0.000 0.315 42 R C -1.507 174.701 176.300 -0.154 0.000 0.952 42 R CA -0.612 55.398 56.100 -0.149 0.000 0.842 42 R CB 0.793 31.134 30.300 0.068 0.000 1.163 42 R HN 0.678 nan 8.270 nan 0.000 0.450 43 I N 2.416 122.766 120.570 -0.367 0.000 2.474 43 I HA 0.362 4.531 4.170 -0.001 0.000 0.294 43 I C -0.383 175.653 176.117 -0.134 0.000 1.005 43 I CA -1.035 60.115 61.300 -0.250 0.000 1.113 43 I CB 2.102 39.843 38.000 -0.432 0.000 1.289 43 I HN 0.427 nan 8.210 nan 0.000 0.436 44 K N 4.679 125.108 120.400 0.048 0.000 2.323 44 K HA 0.500 4.820 4.320 -0.001 0.000 0.259 44 K C -1.075 175.618 176.600 0.156 0.000 0.947 44 K CA -0.663 55.697 56.287 0.122 0.000 0.819 44 K CB 2.327 34.913 32.500 0.144 0.000 1.109 44 K HN 0.268 nan 8.250 nan 0.000 0.429 45 V N 4.597 124.599 119.914 0.147 0.000 2.370 45 V HA -0.019 4.101 4.120 -0.001 0.000 0.257 45 V C 1.125 177.313 176.094 0.156 0.000 1.064 45 V CA -0.125 62.286 62.300 0.185 0.000 0.975 45 V CB 0.394 32.305 31.823 0.147 0.000 1.067 45 V HN 0.745 nan 8.190 nan 0.000 0.485 46 V N 1.206 121.222 119.914 0.171 0.000 3.590 46 V HA 0.391 4.511 4.120 -0.001 0.000 0.265 46 V C 0.581 176.754 176.094 0.131 0.000 1.239 46 V CA 0.573 62.957 62.300 0.139 0.000 1.117 46 V CB -0.051 31.857 31.823 0.141 0.000 0.818 46 V HN 0.787 nan 8.190 nan 0.000 0.451 47 E N -0.427 119.862 120.200 0.148 0.000 2.343 47 E HA 0.510 4.860 4.350 -0.001 0.000 0.278 47 E C 0.414 177.113 176.600 0.166 0.000 0.910 47 E CA -0.100 56.383 56.400 0.138 0.000 0.757 47 E CB 1.857 31.637 29.700 0.133 0.000 1.218 47 E HN 0.470 nan 8.360 nan 0.000 0.435 48 G N 2.130 111.028 108.800 0.163 0.000 2.147 48 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.244 48 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.244 48 G C 0.277 175.369 174.900 0.320 0.000 1.005 48 G CA 0.072 45.312 45.100 0.232 0.000 0.713 48 G HN 0.658 nan 8.290 nan 0.000 0.515 49 G N 0.234 109.140 108.800 0.176 0.000 2.420 49 G HA2 0.713 4.673 3.960 -0.001 0.000 0.284 49 G HA3 0.713 4.673 3.960 -0.001 0.000 0.284 49 G C -1.060 173.883 174.900 0.072 0.000 1.177 49 G CA -0.465 44.694 45.100 0.097 0.000 0.841 49 G HN 0.345 nan 8.290 nan 0.000 0.527 50 P HA 0.288 nan 4.420 nan 0.000 0.277 50 P C -0.252 176.958 177.300 -0.149 0.000 1.240 50 P CA -0.484 62.582 63.100 -0.055 0.000 0.798 50 P CB 1.331 32.990 31.700 -0.068 0.000 0.979 51 L N 3.793 124.845 121.223 -0.285 0.000 2.380 51 L HA 0.169 4.509 4.340 -0.001 0.000 0.273 51 L C -1.005 175.491 176.870 -0.623 0.000 1.138 51 L CA -1.527 52.942 54.840 -0.619 0.000 0.832 51 L CB 0.659 42.138 42.059 -0.967 0.000 1.124 51 L HN 0.316 nan 8.230 nan 0.000 0.454 52 P HA -0.023 nan 4.420 nan 0.000 0.241 52 P C -0.409 176.776 177.300 -0.193 0.000 1.191 52 P CA 0.620 63.525 63.100 -0.325 0.000 0.771 52 P CB -0.035 31.526 31.700 -0.232 0.000 0.929 53 F N -1.701 118.107 119.950 -0.236 0.000 2.579 53 F HA 0.817 5.344 4.527 -0.000 0.000 0.324 53 F C -0.087 175.596 175.800 -0.195 0.000 1.058 53 F CA -2.511 55.349 58.000 -0.233 0.000 0.944 53 F CB 0.340 39.140 39.000 -0.334 0.000 1.245 53 F HN -0.220 nan 8.300 nan 0.000 0.477 54 A N 2.118 124.953 122.820 0.026 0.000 2.566 54 A HA 0.054 4.374 4.320 -0.001 0.000 0.245 54 A C 0.693 178.331 177.584 0.090 0.000 1.056 54 A CA -0.143 51.898 52.037 0.007 0.000 0.757 54 A CB -0.763 18.224 19.000 -0.021 0.000 0.979 54 A HN 0.976 nan 8.150 nan 0.000 0.508 55 F N 1.937 121.834 119.950 -0.089 0.000 2.250 55 F HA -0.202 4.325 4.527 -0.000 0.000 0.301 55 F C 1.588 177.457 175.800 0.114 0.000 1.077 55 F CA 2.261 60.247 58.000 -0.023 0.000 1.348 55 F CB 0.058 39.012 39.000 -0.076 0.000 1.040 55 F HN 0.730 nan 8.300 nan 0.000 0.509 56 D N 0.855 121.395 120.400 0.233 0.000 2.191 56 D HA -0.261 4.379 4.640 -0.001 0.000 0.195 56 D C 2.237 178.764 176.300 0.379 0.000 1.003 56 D CA 2.031 56.177 54.000 0.243 0.000 0.867 56 D CB -0.559 40.221 40.800 -0.035 0.000 0.926 56 D HN 0.603 nan 8.370 nan 0.000 0.450 57 I N -2.402 118.290 120.570 0.203 0.000 2.830 57 I HA -0.093 4.077 4.170 -0.001 0.000 0.263 57 I C 1.774 177.952 176.117 0.102 0.000 1.230 57 I CA 0.816 62.253 61.300 0.227 0.000 1.480 57 I CB -0.217 37.718 38.000 -0.108 0.000 1.095 57 I HN -0.084 nan 8.210 nan 0.000 0.455 58 L N 0.927 122.127 121.223 -0.038 0.000 2.477 58 L HA 0.267 4.607 4.340 -0.001 0.000 0.220 58 L C 2.951 179.824 176.870 0.005 0.000 1.106 58 L CA 0.573 55.332 54.840 -0.135 0.000 0.851 58 L CB -0.496 41.358 42.059 -0.342 0.000 0.994 58 L HN 0.263 nan 8.230 nan 0.000 0.462 59 A N 1.028 123.937 122.820 0.148 0.000 1.903 59 A HA -0.277 4.042 4.320 -0.001 0.000 0.219 59 A C 2.350 180.063 177.584 0.215 0.000 1.191 59 A CA 2.609 54.849 52.037 0.338 0.000 0.638 59 A CB -1.088 18.178 19.000 0.444 0.000 0.823 59 A HN 0.492 nan 8.150 nan 0.000 0.451 60 T N -3.845 110.700 114.554 -0.015 0.000 3.163 60 T HA 0.087 4.437 4.350 -0.001 0.000 0.260 60 T C 1.498 176.125 174.700 -0.121 0.000 1.156 60 T CA 1.392 63.384 62.100 -0.179 0.000 1.072 60 T CB -0.070 68.525 68.868 -0.454 0.000 0.937 60 T HN 0.203 nan 8.240 nan 0.000 0.528 61 S N -0.077 115.588 115.700 -0.059 0.000 2.503 61 S HA 0.383 4.853 4.470 -0.001 0.000 0.215 61 S C 0.238 174.748 174.600 -0.150 0.000 1.003 61 S CA -0.580 57.588 58.200 -0.054 0.000 0.910 61 S CB -0.200 62.892 63.200 -0.181 0.000 0.790 61 S HN 0.540 nan 8.310 nan 0.000 0.514 67 K N 1.230 121.720 120.400 0.150 0.000 2.362 67 K HA -0.045 4.274 4.320 -0.001 0.000 0.200 67 K C 2.158 178.660 176.600 -0.163 0.000 1.046 67 K CA 1.675 57.727 56.287 -0.392 0.000 0.952 67 K CB -0.915 30.633 32.500 -1.587 0.000 0.753 67 K HN 0.826 nan 8.250 nan 0.000 0.466 68 T N -1.759 112.907 114.554 0.187 0.000 2.951 68 T HA -0.051 4.299 4.350 -0.001 0.000 0.268 68 T C 1.111 175.690 174.700 -0.201 0.000 1.073 68 T CA 0.374 62.512 62.100 0.064 0.000 1.134 68 T CB -0.385 68.516 68.868 0.054 0.000 0.884 68 T HN 0.021 nan 8.240 nan 0.000 0.479 69 F N 1.978 121.974 119.950 0.076 0.000 2.833 69 F HA 0.507 5.034 4.527 -0.001 0.000 0.327 69 F C 0.027 175.820 175.800 -0.012 0.000 1.184 69 F CA -0.961 57.047 58.000 0.014 0.000 1.328 69 F CB -0.541 38.478 39.000 0.031 0.000 1.440 69 F HN 0.105 nan 8.300 nan 0.000 0.569 70 I N 0.769 121.396 120.570 0.096 0.000 2.410 70 I HA 0.164 4.333 4.170 -0.001 0.000 0.286 70 I C -0.057 176.109 176.117 0.081 0.000 1.009 70 I CA -1.006 60.312 61.300 0.032 0.000 1.111 70 I CB 1.264 39.269 38.000 0.008 0.000 1.262 70 I HN -0.003 nan 8.210 nan 0.000 0.443 71 N N 5.496 124.198 118.700 0.002 0.000 2.400 71 N HA -0.021 4.719 4.740 -0.001 0.000 0.278 71 N C -0.485 175.015 175.510 -0.017 0.000 1.247 71 N CA 0.178 53.252 53.050 0.040 0.000 0.970 71 N CB -0.013 38.485 38.487 0.018 0.000 1.312 71 N HN 0.371 nan 8.380 nan 0.000 0.488 72 H N 1.261 120.318 119.070 -0.022 0.000 3.067 72 H HA 0.128 4.684 4.556 -0.001 0.000 0.265 72 H C 0.620 175.902 175.328 -0.076 0.000 1.234 72 H CA -0.146 55.855 56.048 -0.079 0.000 1.452 72 H CB 0.086 29.786 29.762 -0.104 0.000 1.527 72 H HN 0.492 nan 8.280 nan 0.000 0.486 73 T N 0.091 114.616 114.554 -0.048 0.000 2.788 73 T HA 0.108 4.457 4.350 -0.001 0.000 0.280 73 T C 0.617 175.275 174.700 -0.071 0.000 0.984 73 T CA -0.919 61.158 62.100 -0.037 0.000 0.972 73 T CB 0.802 69.644 68.868 -0.043 0.000 1.039 73 T HN 0.794 nan 8.240 nan 0.000 0.530 74 Q N -0.455 119.334 119.800 -0.018 0.000 2.480 74 Q HA -0.202 4.138 4.340 -0.001 0.000 0.265 74 Q C 0.980 177.004 176.000 0.040 0.000 1.072 74 Q CA 0.705 56.523 55.803 0.025 0.000 1.018 74 Q CB -2.272 26.500 28.738 0.057 0.000 1.433 74 Q HN 1.722 nan 8.270 nan 0.000 0.513 75 G N 0.219 109.027 108.800 0.012 0.000 2.225 75 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.267 75 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.267 75 G C 0.187 175.080 174.900 -0.011 0.000 1.024 75 G CA 0.439 45.549 45.100 0.017 0.000 0.784 75 G HN 0.514 nan 8.290 nan 0.000 0.507 76 I N 1.413 121.922 120.570 -0.102 0.000 2.517 76 I HA 0.154 4.323 4.170 -0.001 0.000 0.285 76 I C -1.520 174.499 176.117 -0.164 0.000 1.106 76 I CA -1.779 59.392 61.300 -0.215 0.000 1.402 76 I CB 0.723 38.406 38.000 -0.529 0.000 1.399 76 I HN -0.079 nan 8.210 nan 0.000 0.535 77 P HA -0.066 nan 4.420 nan 0.000 0.264 77 P C -0.649 176.491 177.300 -0.266 0.000 1.193 77 P CA 0.065 63.078 63.100 -0.145 0.000 0.763 77 P CB 0.355 32.009 31.700 -0.076 0.000 0.810 78 D N 3.159 123.354 120.400 -0.342 0.000 2.479 78 D HA 0.052 4.692 4.640 -0.001 0.000 0.218 78 D C 0.808 176.919 176.300 -0.315 0.000 1.131 78 D CA -0.507 53.148 54.000 -0.574 0.000 0.916 78 D CB -0.308 40.124 40.800 -0.612 0.000 1.022 78 D HN 0.220 nan 8.370 nan 0.000 0.515 79 F N 3.061 122.702 119.950 -0.515 0.000 2.184 79 F HA -0.256 4.270 4.527 -0.001 0.000 0.301 79 F C 0.987 176.401 175.800 -0.644 0.000 1.076 79 F CA 1.694 59.331 58.000 -0.605 0.000 1.295 79 F CB -0.080 38.429 39.000 -0.820 0.000 1.026 79 F HN 0.294 nan 8.300 nan 0.000 0.494 80 F N 0.162 120.007 119.950 -0.175 0.000 2.179 80 F HA 0.010 4.537 4.527 -0.001 0.000 0.292 80 F C 2.315 178.103 175.800 -0.020 0.000 1.089 80 F CA 0.970 58.773 58.000 -0.328 0.000 1.295 80 F CB -0.688 38.113 39.000 -0.332 0.000 1.041 80 F HN -0.294 nan 8.300 nan 0.000 0.487 81 K N 0.279 120.776 120.400 0.162 0.000 2.155 81 K HA -0.141 4.179 4.320 -0.001 0.000 0.203 81 K C 1.974 178.678 176.600 0.174 0.000 1.052 81 K CA 1.007 57.417 56.287 0.205 0.000 0.948 81 K CB -0.289 32.213 32.500 0.004 0.000 0.728 81 K HN 0.358 nan 8.250 nan 0.000 0.448 82 Q N 0.216 120.008 119.800 -0.013 0.000 2.181 82 Q HA -0.092 4.248 4.340 -0.001 0.000 0.205 82 Q C 1.739 177.688 176.000 -0.085 0.000 0.980 82 Q CA 1.174 56.938 55.803 -0.064 0.000 0.862 82 Q CB 0.051 28.694 28.738 -0.159 0.000 0.905 82 Q HN 0.149 nan 8.270 nan 0.000 0.429 83 S N -0.080 115.517 115.700 -0.172 0.000 2.555 83 S HA 0.027 4.497 4.470 -0.001 0.000 0.230 83 S C 0.068 174.495 174.600 -0.289 0.000 0.978 83 S CA 0.225 58.251 58.200 -0.290 0.000 0.934 83 S CB 0.000 62.968 63.200 -0.387 0.000 0.766 83 S HN 0.146 nan 8.310 nan 0.000 0.533 84 F N 1.883 121.846 119.950 0.021 0.000 2.371 84 F HA 0.307 4.834 4.527 -0.000 0.000 0.329 84 F C -1.100 174.703 175.800 0.005 0.000 1.107 84 F CA -2.170 55.847 58.000 0.028 0.000 1.137 84 F CB 0.455 39.477 39.000 0.036 0.000 1.214 84 F HN -0.104 nan 8.300 nan 0.000 0.536 85 P HA -0.102 nan 4.420 nan 0.000 0.227 85 P C 0.872 178.268 177.300 0.159 0.000 1.161 85 P CA 1.047 64.308 63.100 0.269 0.000 0.788 85 P CB 0.048 31.836 31.700 0.145 0.000 0.822 86 E N 0.748 120.953 120.200 0.008 0.000 2.058 86 E HA -0.036 4.314 4.350 -0.001 0.000 0.194 86 E C 1.367 177.881 176.600 -0.144 0.000 0.997 86 E CA 1.554 57.923 56.400 -0.052 0.000 0.801 86 E CB -1.183 28.482 29.700 -0.059 0.000 0.746 86 E HN 0.287 nan 8.360 nan 0.000 0.450 87 G N 0.933 109.514 108.800 -0.365 0.000 2.409 87 G HA2 0.140 4.099 3.960 -0.001 0.000 0.421 87 G HA3 0.140 4.099 3.960 -0.001 0.000 0.421 87 G C -0.802 173.956 174.900 -0.238 0.000 1.259 87 G CA -0.416 44.349 45.100 -0.559 0.000 1.011 87 G HN 0.500 nan 8.290 nan 0.000 0.497 88 F N -1.740 118.097 119.950 -0.188 0.000 2.686 88 F HA 0.882 5.408 4.527 -0.001 0.000 0.311 88 F C -0.025 175.842 175.800 0.112 0.000 1.128 88 F CA -0.300 57.702 58.000 0.003 0.000 0.946 88 F CB 1.468 40.539 39.000 0.118 0.000 1.336 88 F HN 1.200 nan 8.300 nan 0.000 0.457 89 T N -0.837 113.945 114.554 0.382 0.000 2.942 89 T HA 0.756 5.106 4.350 -0.001 0.000 0.289 89 T C -1.267 173.739 174.700 0.510 0.000 1.044 89 T CA -0.585 61.652 62.100 0.228 0.000 1.023 89 T CB 2.087 71.009 68.868 0.090 0.000 1.123 89 T HN 1.198 nan 8.240 nan 0.000 0.512 90 W N 0.781 122.229 121.300 0.248 0.000 3.083 90 W HA 0.704 5.363 4.660 -0.000 0.000 0.333 90 W C -1.333 175.166 176.519 -0.034 0.000 1.217 90 W CA -1.023 56.372 57.345 0.082 0.000 1.170 90 W CB 1.252 30.724 29.460 0.020 0.000 1.437 90 W HN 0.940 nan 8.180 nan 0.000 0.557 91 E N 2.310 122.694 120.200 0.307 0.000 2.275 91 E HA 0.654 5.004 4.350 -0.001 0.000 0.270 91 E C -1.588 175.120 176.600 0.180 0.000 0.882 91 E CA -1.054 55.471 56.400 0.209 0.000 0.758 91 E CB 3.432 33.168 29.700 0.061 0.000 1.195 91 E HN 0.576 nan 8.360 nan 0.000 0.419 92 R N 1.733 122.361 120.500 0.214 0.000 2.725 92 R HA 0.561 4.901 4.340 -0.001 0.000 0.277 92 R C -1.961 174.361 176.300 0.037 0.000 0.987 92 R CA -0.844 55.293 56.100 0.061 0.000 0.901 92 R CB 2.534 32.838 30.300 0.006 0.000 1.207 92 R HN 0.426 nan 8.270 nan 0.000 0.463 93 V N 3.303 123.204 119.914 -0.023 0.000 2.487 93 V HA 0.507 4.627 4.120 -0.001 0.000 0.298 93 V C -1.153 174.909 176.094 -0.053 0.000 1.028 93 V CA -0.180 62.113 62.300 -0.013 0.000 0.860 93 V CB 2.118 33.936 31.823 -0.008 0.000 0.991 93 V HN 0.888 nan 8.190 nan 0.000 0.427 94 T N 5.026 119.562 114.554 -0.029 0.000 2.758 94 T HA 0.463 4.812 4.350 -0.001 0.000 0.285 94 T C -0.216 174.459 174.700 -0.041 0.000 0.981 94 T CA -0.200 61.846 62.100 -0.090 0.000 0.965 94 T CB 1.052 69.871 68.868 -0.081 0.000 0.927 94 T HN 0.763 nan 8.240 nan 0.000 0.448 95 T N 3.963 118.442 114.554 -0.125 0.000 2.809 95 T HA 0.383 4.733 4.350 -0.001 0.000 0.296 95 T C -0.614 174.013 174.700 -0.123 0.000 1.015 95 T CA -0.507 61.554 62.100 -0.064 0.000 0.954 95 T CB 0.101 68.937 68.868 -0.054 0.000 0.950 95 T HN 0.379 nan 8.240 nan 0.000 0.450 96 Y N 1.657 121.936 120.300 -0.036 0.000 2.319 96 Y HA 0.156 4.705 4.550 -0.001 0.000 0.328 96 Y C 1.824 177.704 175.900 -0.033 0.000 1.133 96 Y CA -0.537 57.562 58.100 -0.001 0.000 1.265 96 Y CB 0.625 39.090 38.460 0.009 0.000 1.218 96 Y HN 0.694 nan 8.280 nan 0.000 0.508 97 E N 0.886 121.154 120.200 0.114 0.000 2.265 97 E HA -0.193 4.157 4.350 -0.001 0.000 0.196 97 E C 0.659 177.290 176.600 0.051 0.000 0.996 97 E CA 1.247 57.682 56.400 0.060 0.000 0.832 97 E CB 0.075 29.806 29.700 0.051 0.000 0.756 97 E HN 0.708 nan 8.360 nan 0.000 0.491 98 D N -1.467 118.977 120.400 0.073 0.000 2.342 98 D HA 0.059 4.699 4.640 -0.001 0.000 0.221 98 D C 1.179 177.461 176.300 -0.030 0.000 1.101 98 D CA 0.641 54.655 54.000 0.024 0.000 0.837 98 D CB 0.652 41.471 40.800 0.032 0.000 0.938 98 D HN 0.183 nan 8.370 nan 0.000 0.508 99 G N -0.591 108.178 108.800 -0.050 0.000 2.541 99 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.201 99 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.201 99 G C 0.757 175.492 174.900 -0.275 0.000 1.026 99 G CA -0.162 44.864 45.100 -0.125 0.000 0.687 99 G HN 0.713 nan 8.290 nan 0.000 0.492 100 G N 0.114 108.602 108.800 -0.520 0.000 2.321 100 G HA2 0.510 4.469 3.960 -0.001 0.000 0.237 100 G HA3 0.510 4.469 3.960 -0.001 0.000 0.237 100 G C -0.239 174.287 174.900 -0.622 0.000 1.282 100 G CA 0.867 45.154 45.100 -1.355 0.000 0.886 100 G HN 1.187 nan 8.290 nan 0.000 0.528 101 V N 3.581 123.193 119.914 -0.503 0.000 2.525 101 V HA 0.448 4.568 4.120 -0.001 0.000 0.299 101 V C -0.218 175.977 176.094 0.168 0.000 1.034 101 V CA -0.656 61.618 62.300 -0.043 0.000 0.863 101 V CB 1.642 33.440 31.823 -0.042 0.000 0.999 101 V HN 0.718 nan 8.190 nan 0.000 0.423 102 L N 5.562 126.951 121.223 0.276 0.000 2.372 102 L HA 0.746 5.085 4.340 -0.001 0.000 0.273 102 L C 0.340 177.297 176.870 0.146 0.000 0.989 102 L CA 0.054 55.056 54.840 0.270 0.000 0.841 102 L CB 1.973 44.245 42.059 0.356 0.000 1.225 102 L HN 0.856 nan 8.230 nan 0.000 0.414 103 T N 2.073 116.691 114.554 0.107 0.000 2.907 103 T HA 0.888 5.237 4.350 -0.001 0.000 0.284 103 T C -0.211 174.540 174.700 0.085 0.000 1.004 103 T CA -0.349 61.798 62.100 0.079 0.000 1.063 103 T CB 1.826 70.725 68.868 0.052 0.000 0.992 103 T HN 0.792 nan 8.240 nan 0.000 0.483 104 A N 1.972 124.861 122.820 0.116 0.000 2.486 104 A HA 0.738 5.057 4.320 -0.001 0.000 0.300 104 A C -0.275 177.347 177.584 0.063 0.000 1.048 104 A CA -0.884 51.226 52.037 0.122 0.000 0.696 104 A CB 1.787 20.948 19.000 0.269 0.000 1.278 104 A HN 0.875 nan 8.150 nan 0.000 0.405 105 T N 2.045 116.508 114.554 -0.151 0.000 2.861 105 T HA 0.636 4.986 4.350 -0.001 0.000 0.287 105 T C -0.877 173.493 174.700 -0.551 0.000 1.003 105 T CA -0.446 61.483 62.100 -0.285 0.000 0.977 105 T CB 1.535 70.314 68.868 -0.148 0.000 0.996 105 T HN 0.675 nan 8.240 nan 0.000 0.448 106 Q N 1.829 121.133 119.800 -0.827 0.000 2.389 106 Q HA 0.358 4.698 4.340 -0.001 0.000 0.277 106 Q C -2.051 173.632 176.000 -0.529 0.000 1.082 106 Q CA -0.605 54.664 55.803 -0.890 0.000 0.810 106 Q CB 2.771 30.433 28.738 -1.794 0.000 1.374 106 Q HN 0.678 nan 8.270 nan 0.000 0.422 107 D N 1.487 121.697 120.400 -0.316 0.000 2.629 107 D HA 0.418 5.057 4.640 -0.001 0.000 0.250 107 D C -1.342 174.868 176.300 -0.150 0.000 1.126 107 D CA -0.110 53.772 54.000 -0.198 0.000 0.852 107 D CB 1.801 42.529 40.800 -0.119 0.000 1.335 107 D HN 0.401 nan 8.370 nan 0.000 0.518 108 T N 2.115 116.502 114.554 -0.278 0.000 2.786 108 T HA 0.542 4.892 4.350 -0.001 0.000 0.283 108 T C -0.137 174.441 174.700 -0.204 0.000 0.992 108 T CA -0.541 61.390 62.100 -0.283 0.000 0.954 108 T CB 1.210 69.534 68.868 -0.907 0.000 0.934 108 T HN 0.446 nan 8.240 nan 0.000 0.440 109 S N 2.461 118.146 115.700 -0.025 0.000 2.720 109 S HA 0.825 5.294 4.470 -0.001 0.000 0.287 109 S C -1.509 173.199 174.600 0.180 0.000 1.168 109 S CA -0.991 57.253 58.200 0.074 0.000 0.832 109 S CB 1.529 64.739 63.200 0.017 0.000 1.166 109 S HN 0.435 nan 8.310 nan 0.000 0.493 110 L N 1.250 122.585 121.223 0.187 0.000 2.490 110 L HA 0.486 4.826 4.340 -0.001 0.000 0.256 110 L C -1.113 175.791 176.870 0.058 0.000 1.089 110 L CA -0.062 54.843 54.840 0.109 0.000 0.916 110 L CB 0.942 43.077 42.059 0.126 0.000 1.188 110 L HN 0.803 nan 8.230 nan 0.000 0.476 111 Q N 2.513 122.332 119.800 0.031 0.000 2.322 111 Q HA 0.350 4.690 4.340 -0.001 0.000 0.256 111 Q C -0.393 175.616 176.000 0.016 0.000 0.960 111 Q CA -0.492 55.326 55.803 0.025 0.000 0.934 111 Q CB 0.791 29.545 28.738 0.027 0.000 1.200 111 Q HN 0.694 nan 8.270 nan 0.000 0.435 112 D N 2.226 122.636 120.400 0.015 0.000 3.306 112 D HA -0.256 4.384 4.640 -0.001 0.000 0.194 112 D C 0.907 177.210 176.300 0.005 0.000 1.231 112 D CA 1.176 55.182 54.000 0.010 0.000 0.840 112 D CB -1.197 39.608 40.800 0.009 0.000 0.851 112 D HN 0.883 nan 8.370 nan 0.000 0.406 113 G N 0.746 109.548 108.800 0.002 0.000 2.498 113 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.229 113 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.229 113 G C 0.658 175.565 174.900 0.011 0.000 1.156 113 G CA 0.235 45.339 45.100 0.006 0.000 0.680 113 G HN 1.219 nan 8.290 nan 0.000 0.512 114 C N 2.097 121.403 119.300 0.010 0.000 2.365 114 C HA 0.757 5.216 4.460 -0.001 0.000 0.351 114 C C 1.061 176.033 174.990 -0.030 0.000 1.240 114 C CA -0.977 58.054 59.018 0.022 0.000 2.062 114 C CB -0.125 27.628 27.740 0.022 0.000 2.387 114 C HN 0.510 nan 8.230 nan 0.000 0.537 115 L N 5.885 127.071 121.223 -0.062 0.000 2.360 115 L HA 0.376 4.715 4.340 -0.001 0.000 0.276 115 L C -0.254 176.417 176.870 -0.332 0.000 1.121 115 L CA 0.035 54.762 54.840 -0.189 0.000 0.845 115 L CB 0.668 42.608 42.059 -0.199 0.000 1.143 115 L HN 0.556 nan 8.230 nan 0.000 0.452 116 I N 4.096 124.496 120.570 -0.284 0.000 2.378 116 I HA 0.301 4.470 4.170 -0.001 0.000 0.291 116 I C -0.781 175.213 176.117 -0.205 0.000 0.992 116 I CA -0.079 61.101 61.300 -0.200 0.000 1.154 116 I CB 1.124 39.125 38.000 0.002 0.000 1.315 116 I HN 0.206 nan 8.210 nan 0.000 0.448 117 Y N 5.024 125.383 120.300 0.098 0.000 2.352 117 Y HA 0.466 5.016 4.550 -0.001 0.000 0.339 117 Y C 0.324 176.270 175.900 0.077 0.000 0.992 117 Y CA -1.071 57.063 58.100 0.057 0.000 1.100 117 Y CB 1.313 39.821 38.460 0.079 0.000 1.192 117 Y HN 0.432 nan 8.280 nan 0.000 0.458 118 N N 2.574 121.371 118.700 0.162 0.000 2.483 118 N HA 0.495 5.235 4.740 -0.001 0.000 0.267 118 N C -1.927 173.551 175.510 -0.054 0.000 0.998 118 N CA -0.211 52.889 53.050 0.084 0.000 0.918 118 N CB 1.622 40.131 38.487 0.036 0.000 1.215 118 N HN 0.364 nan 8.380 nan 0.000 0.500 119 V N 2.790 122.674 119.914 -0.050 0.000 2.448 119 V HA 0.402 4.522 4.120 -0.001 0.000 0.295 119 V C -0.252 175.763 176.094 -0.130 0.000 1.025 119 V CA -0.751 61.453 62.300 -0.159 0.000 0.859 119 V CB 1.647 33.370 31.823 -0.166 0.000 0.988 119 V HN 0.440 nan 8.190 nan 0.000 0.431 120 K N 4.730 125.036 120.400 -0.157 0.000 2.307 120 K HA 0.653 4.973 4.320 -0.001 0.000 0.263 120 K C -0.941 175.606 176.600 -0.089 0.000 0.973 120 K CA -0.340 55.875 56.287 -0.119 0.000 0.846 120 K CB 1.210 33.649 32.500 -0.102 0.000 1.100 120 K HN 0.456 nan 8.250 nan 0.000 0.438 121 I N 2.720 123.242 120.570 -0.079 0.000 2.441 121 I HA 0.454 4.623 4.170 -0.001 0.000 0.295 121 I C -0.366 175.761 176.117 0.015 0.000 0.994 121 I CA -0.754 60.550 61.300 0.006 0.000 1.144 121 I CB 1.648 39.734 38.000 0.144 0.000 1.314 121 I HN 0.510 nan 8.210 nan 0.000 0.445 122 R N 3.302 123.831 120.500 0.049 0.000 2.539 122 R HA 0.604 4.944 4.340 -0.001 0.000 0.295 122 R C -0.669 175.685 176.300 0.090 0.000 1.138 122 R CA -0.320 55.816 56.100 0.060 0.000 0.936 122 R CB 1.481 31.804 30.300 0.038 0.000 1.182 122 R HN 0.884 nan 8.270 nan 0.000 0.459 123 G N 2.481 111.340 108.800 0.100 0.000 2.415 123 G HA2 0.562 4.522 3.960 -0.001 0.000 0.327 123 G HA3 0.562 4.522 3.960 -0.001 0.000 0.327 123 G C -0.902 174.125 174.900 0.211 0.000 1.182 123 G CA -0.433 44.779 45.100 0.187 0.000 0.924 123 G HN 0.490 nan 8.290 nan 0.000 0.470 124 V N -0.307 119.751 119.914 0.241 0.000 3.078 124 V HA 0.661 4.781 4.120 -0.001 0.000 0.311 124 V C 0.215 176.317 176.094 0.014 0.000 1.138 124 V CA -1.172 61.208 62.300 0.134 0.000 1.007 124 V CB 1.366 33.223 31.823 0.057 0.000 1.045 124 V HN 0.992 nan 8.190 nan 0.000 0.432 125 N N 0.035 118.742 118.700 0.011 0.000 2.754 125 N HA -0.182 4.558 4.740 -0.001 0.000 0.248 125 N C -1.027 174.356 175.510 -0.212 0.000 1.093 125 N CA 0.737 53.737 53.050 -0.084 0.000 0.699 125 N CB -1.369 37.050 38.487 -0.113 0.000 1.016 125 N HN 0.668 nan 8.380 nan 0.000 0.552 126 F N 1.558 121.471 119.950 -0.061 0.000 2.413 126 F HA 0.162 4.689 4.527 -0.001 0.000 0.359 126 F C 1.550 177.319 175.800 -0.052 0.000 1.122 126 F CA -0.483 57.464 58.000 -0.089 0.000 1.160 126 F CB 0.578 39.488 39.000 -0.149 0.000 1.146 126 F HN -0.067 nan 8.300 nan 0.000 0.514 127 T N -0.608 113.984 114.554 0.064 0.000 2.918 127 T HA 0.068 4.418 4.350 -0.001 0.000 0.302 127 T C 1.229 175.964 174.700 0.058 0.000 1.045 127 T CA -0.758 61.369 62.100 0.044 0.000 1.114 127 T CB 1.277 70.152 68.868 0.012 0.000 0.965 127 T HN 0.546 nan 8.240 nan 0.000 0.540 128 S N 2.035 117.763 115.700 0.046 0.000 2.447 128 S HA -0.067 4.403 4.470 -0.001 0.000 0.233 128 S C 1.544 176.160 174.600 0.026 0.000 1.006 128 S CA 1.009 59.233 58.200 0.040 0.000 0.957 128 S CB -0.421 62.799 63.200 0.034 0.000 0.773 128 S HN 0.839 nan 8.310 nan 0.000 0.507 129 N N 0.607 119.320 118.700 0.020 0.000 2.280 129 N HA 0.188 4.928 4.740 -0.001 0.000 0.192 129 N C 0.672 176.188 175.510 0.010 0.000 1.109 129 N CA -0.189 52.867 53.050 0.012 0.000 0.855 129 N CB 0.426 38.917 38.487 0.008 0.000 0.974 129 N HN 0.268 nan 8.380 nan 0.000 0.482 130 G N 1.333 110.144 108.800 0.018 0.000 2.572 130 G HA2 0.119 4.079 3.960 -0.001 0.000 0.261 130 G HA3 0.119 4.079 3.960 -0.001 0.000 0.261 130 G C -1.390 173.515 174.900 0.009 0.000 1.197 130 G CA -0.971 44.139 45.100 0.016 0.000 0.870 130 G HN -0.070 nan 8.290 nan 0.000 0.548 131 P HA -0.101 nan 4.420 nan 0.000 0.220 131 P C 1.933 179.215 177.300 -0.031 0.000 1.148 131 P CA 0.483 63.570 63.100 -0.022 0.000 0.803 131 P CB 0.159 31.840 31.700 -0.030 0.000 0.782 132 V N -0.099 119.802 119.914 -0.022 0.000 2.307 132 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 132 V C 2.607 178.691 176.094 -0.017 0.000 1.045 132 V CA 1.737 64.008 62.300 -0.048 0.000 1.024 132 V CB -1.027 30.745 31.823 -0.084 0.000 0.651 132 V HN 0.034 nan 8.190 nan 0.000 0.449 133 M N -0.722 118.888 119.600 0.016 0.000 2.349 133 M HA -0.027 4.452 4.480 -0.001 0.000 0.266 133 M C 1.973 178.273 176.300 0.000 0.000 1.076 133 M CA 1.218 56.534 55.300 0.027 0.000 1.126 133 M CB -0.977 31.653 32.600 0.050 0.000 1.392 133 M HN 0.363 nan 8.290 nan 0.000 0.440 134 Q N 0.691 120.487 119.800 -0.008 0.000 2.444 134 Q HA 0.021 4.361 4.340 -0.001 0.000 0.206 134 Q C 0.022 176.001 176.000 -0.034 0.000 0.948 134 Q CA 0.096 55.887 55.803 -0.020 0.000 0.946 134 Q CB 0.198 28.926 28.738 -0.016 0.000 1.027 134 Q HN 0.394 nan 8.270 nan 0.000 0.513 135 K N 0.712 121.088 120.400 -0.040 0.000 3.096 135 K HA -0.165 4.155 4.320 -0.001 0.000 0.266 135 K C -0.314 176.253 176.600 -0.054 0.000 1.043 135 K CA 0.678 56.933 56.287 -0.054 0.000 0.758 135 K CB -1.351 31.110 32.500 -0.066 0.000 1.260 135 K HN 0.336 nan 8.250 nan 0.000 0.481 136 K N 0.932 121.299 120.400 -0.054 0.000 2.811 136 K HA 0.044 4.364 4.320 -0.001 0.000 0.217 136 K C 0.734 177.286 176.600 -0.080 0.000 1.115 136 K CA 0.094 56.345 56.287 -0.059 0.000 1.179 136 K CB 0.555 33.025 32.500 -0.050 0.000 0.994 136 K HN 0.410 nan 8.250 nan 0.000 0.464 137 T N -2.409 112.090 114.554 -0.092 0.000 2.945 137 T HA 0.530 4.879 4.350 -0.001 0.000 0.286 137 T C 0.392 175.020 174.700 -0.121 0.000 1.025 137 T CA -0.833 61.188 62.100 -0.132 0.000 1.039 137 T CB 1.224 69.987 68.868 -0.174 0.000 1.068 137 T HN 0.126 nan 8.240 nan 0.000 0.497 138 L N 1.298 122.433 121.223 -0.147 0.000 3.393 138 L HA 0.532 4.871 4.340 -0.001 0.000 0.319 138 L C 0.919 177.731 176.870 -0.096 0.000 1.309 138 L CA -0.392 54.386 54.840 -0.103 0.000 0.962 138 L CB -0.030 41.977 42.059 -0.087 0.000 1.391 138 L HN 1.317 nan 8.230 nan 0.000 0.607 139 G N -0.599 108.105 108.800 -0.159 0.000 2.707 139 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.686 139 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.686 139 G C -1.223 173.572 174.900 -0.175 0.000 1.315 139 G CA -0.874 44.159 45.100 -0.112 0.000 0.832 139 G HN 0.131 nan 8.290 nan 0.000 0.573 140 W N 0.944 122.317 121.300 0.121 0.000 2.376 140 W HA 0.586 5.246 4.660 -0.001 0.000 0.322 140 W C 0.858 177.483 176.519 0.176 0.000 1.160 140 W CA -0.669 56.755 57.345 0.133 0.000 1.218 140 W CB 0.898 30.418 29.460 0.099 0.000 1.205 140 W HN 0.523 nan 8.180 nan 0.000 0.559 141 E N 1.469 121.927 120.200 0.430 0.000 2.408 141 E HA 0.253 4.602 4.350 -0.001 0.000 0.259 141 E C 0.257 177.110 176.600 0.421 0.000 1.110 141 E CA -0.111 56.492 56.400 0.339 0.000 0.929 141 E CB 0.488 30.341 29.700 0.255 0.000 0.971 141 E HN 0.512 nan 8.360 nan 0.000 0.438 142 A N 1.911 124.909 122.820 0.297 0.000 2.520 142 A HA 0.339 4.659 4.320 -0.001 0.000 0.235 142 A C -0.192 177.578 177.584 0.310 0.000 1.065 142 A CA 0.254 52.435 52.037 0.240 0.000 0.764 142 A CB -0.409 18.651 19.000 0.100 0.000 1.002 142 A HN 0.497 nan 8.150 nan 0.000 0.502 143 F N -1.444 118.570 119.950 0.107 0.000 2.685 143 F HA 0.795 5.322 4.527 -0.001 0.000 0.315 143 F C -0.395 175.474 175.800 0.115 0.000 1.126 143 F CA -0.852 57.194 58.000 0.078 0.000 0.950 143 F CB 1.461 40.475 39.000 0.022 0.000 1.360 143 F HN 0.350 nan 8.300 nan 0.000 0.469 144 T N 0.556 115.246 114.554 0.226 0.000 2.841 144 T HA 0.287 4.636 4.350 -0.001 0.000 0.285 144 T C -1.240 173.619 174.700 0.264 0.000 0.991 144 T CA -0.587 61.609 62.100 0.160 0.000 0.966 144 T CB 1.609 70.538 68.868 0.102 0.000 0.962 144 T HN 0.761 nan 8.240 nan 0.000 0.438 145 E N 2.246 122.609 120.200 0.273 0.000 2.259 145 E HA 0.331 4.681 4.350 -0.001 0.000 0.281 145 E C -0.628 176.036 176.600 0.106 0.000 1.027 145 E CA -0.457 56.065 56.400 0.203 0.000 0.838 145 E CB 0.684 30.517 29.700 0.221 0.000 1.066 145 E HN 0.456 nan 8.360 nan 0.000 0.401 146 T N 5.047 119.651 114.554 0.083 0.000 2.806 146 T HA 0.380 4.729 4.350 -0.001 0.000 0.290 146 T C -0.188 174.463 174.700 -0.083 0.000 0.966 146 T CA -0.410 61.670 62.100 -0.032 0.000 1.060 146 T CB 0.341 69.244 68.868 0.059 0.000 0.927 146 T HN 0.354 nan 8.240 nan 0.000 0.485 147 L N 4.291 125.318 121.223 -0.326 0.000 2.346 147 L HA 0.721 5.060 4.340 -0.001 0.000 0.274 147 L C -1.015 175.750 176.870 -0.174 0.000 1.007 147 L CA -1.256 53.372 54.840 -0.353 0.000 0.818 147 L CB 1.403 43.020 42.059 -0.737 0.000 1.284 147 L HN 0.749 nan 8.230 nan 0.000 0.424 148 Y N 1.606 121.777 120.300 -0.216 0.000 2.581 148 Y HA 0.661 5.211 4.550 -0.001 0.000 0.337 148 Y C -3.027 172.810 175.900 -0.105 0.000 1.108 148 Y CA -3.240 54.781 58.100 -0.132 0.000 1.033 148 Y CB 0.709 39.107 38.460 -0.103 0.000 1.318 148 Y HN 0.265 nan 8.280 nan 0.000 0.459 149 P HA 0.486 nan 4.420 nan 0.000 0.271 149 P C -0.791 176.500 177.300 -0.015 0.000 1.220 149 P CA 0.429 63.488 63.100 -0.068 0.000 0.768 149 P CB 1.391 33.095 31.700 0.006 0.000 0.848 150 A N 2.114 124.877 122.820 -0.095 0.000 2.586 150 A HA 0.553 4.873 4.320 -0.001 0.000 0.290 150 A C 0.048 177.610 177.584 -0.037 0.000 1.086 150 A CA -0.314 51.707 52.037 -0.028 0.000 0.665 150 A CB 0.391 19.376 19.000 -0.025 0.000 1.279 150 A HN 0.490 nan 8.150 nan 0.000 0.423 151 D N -0.679 119.721 120.400 -0.001 0.000 4.186 151 D HA -0.277 4.363 4.640 -0.001 0.000 0.245 151 D C 1.437 177.744 176.300 0.012 0.000 0.660 151 D CA 3.374 57.378 54.000 0.006 0.000 0.950 151 D CB -1.168 39.633 40.800 0.000 0.000 0.415 151 D HN 1.231 nan 8.370 nan 0.000 0.358 152 G N -0.560 108.252 108.800 0.019 0.000 2.833 152 G HA2 0.485 4.444 3.960 -0.001 0.000 0.210 152 G HA3 0.485 4.444 3.960 -0.001 0.000 0.210 152 G C 0.625 175.565 174.900 0.066 0.000 1.139 152 G CA 1.139 46.266 45.100 0.044 0.000 0.771 152 G HN 0.702 nan 8.290 nan 0.000 0.535 153 G N -0.408 108.405 108.800 0.022 0.000 3.418 153 G HA2 0.516 4.475 3.960 -0.001 0.000 0.179 153 G HA3 0.516 4.475 3.960 -0.001 0.000 0.179 153 G C -1.068 173.654 174.900 -0.298 0.000 1.212 153 G CA -0.570 44.509 45.100 -0.034 0.000 0.935 153 G HN 0.135 nan 8.290 nan 0.000 0.716 154 L N 1.047 121.965 121.223 -0.508 0.000 2.334 154 L HA 0.567 4.907 4.340 -0.001 0.000 0.273 154 L C -0.694 176.014 176.870 -0.270 0.000 1.013 154 L CA -0.757 53.786 54.840 -0.494 0.000 0.816 154 L CB 2.122 43.731 42.059 -0.750 0.000 1.278 154 L HN 0.355 nan 8.230 nan 0.000 0.431 155 E N 1.359 121.254 120.200 -0.509 0.000 2.195 155 E HA 0.523 4.872 4.350 -0.001 0.000 0.271 155 E C -0.513 175.839 176.600 -0.413 0.000 0.923 155 E CA -0.532 55.551 56.400 -0.528 0.000 0.790 155 E CB 2.671 31.841 29.700 -0.883 0.000 1.155 155 E HN 0.747 nan 8.360 nan 0.000 0.402 156 G N 2.123 110.863 108.800 -0.100 0.000 2.461 156 G HA2 0.588 4.548 3.960 -0.001 0.000 0.323 156 G HA3 0.588 4.548 3.960 -0.001 0.000 0.323 156 G C -0.412 174.505 174.900 0.029 0.000 1.229 156 G CA -0.520 44.602 45.100 0.036 0.000 0.941 156 G HN 0.137 nan 8.290 nan 0.000 0.477 157 R N 1.152 121.703 120.500 0.085 0.000 2.725 157 R HA 0.552 4.892 4.340 -0.001 0.000 0.277 157 R C -0.830 175.499 176.300 0.047 0.000 0.987 157 R CA -0.837 55.302 56.100 0.065 0.000 0.901 157 R CB 2.309 32.681 30.300 0.120 0.000 1.207 157 R HN 0.957 nan 8.270 nan 0.000 0.463 158 N N 0.234 118.934 118.700 0.001 0.000 4.059 158 N HA 0.066 4.806 4.740 -0.001 0.000 0.212 158 N C -1.817 173.657 175.510 -0.060 0.000 1.159 158 N CA -0.608 52.448 53.050 0.011 0.000 0.967 158 N CB 1.085 39.617 38.487 0.075 0.000 1.589 158 N HN 0.246 nan 8.380 nan 0.000 0.549 159 D N 1.059 121.439 120.400 -0.033 0.000 2.312 159 D HA 0.513 5.153 4.640 -0.001 0.000 0.248 159 D C -0.040 176.206 176.300 -0.090 0.000 1.086 159 D CA 0.172 54.133 54.000 -0.065 0.000 0.948 159 D CB 1.380 42.168 40.800 -0.020 0.000 1.162 159 D HN 0.384 nan 8.370 nan 0.000 0.446 160 M N 0.500 120.030 119.600 -0.117 0.000 2.484 160 M HA 0.487 4.967 4.480 -0.001 0.000 0.289 160 M C -1.174 175.233 176.300 0.178 0.000 1.206 160 M CA -0.900 54.336 55.300 -0.107 0.000 0.892 160 M CB 2.568 34.830 32.600 -0.563 0.000 1.712 160 M HN 0.303 nan 8.290 nan 0.000 0.462 161 A N 2.705 125.706 122.820 0.302 0.000 2.287 161 A HA 0.748 5.067 4.320 -0.001 0.000 0.317 161 A C -1.416 176.401 177.584 0.388 0.000 1.220 161 A CA -0.565 51.650 52.037 0.296 0.000 0.835 161 A CB 0.781 19.834 19.000 0.089 0.000 1.180 161 A HN 0.725 nan 8.150 nan 0.000 0.500 162 L N 2.492 123.809 121.223 0.158 0.000 2.275 162 L HA 0.448 4.787 4.340 -0.001 0.000 0.288 162 L C 0.007 176.811 176.870 -0.110 0.000 1.046 162 L CA -0.137 54.511 54.840 -0.319 0.000 0.805 162 L CB 0.877 42.486 42.059 -0.750 0.000 1.193 162 L HN 0.643 nan 8.230 nan 0.000 0.426 163 K N 5.959 126.265 120.400 -0.156 0.000 2.322 163 K HA 0.441 4.761 4.320 -0.001 0.000 0.283 163 K C -1.013 175.446 176.600 -0.236 0.000 1.042 163 K CA -0.020 56.130 56.287 -0.228 0.000 0.958 163 K CB 0.596 33.012 32.500 -0.140 0.000 0.984 163 K HN 0.554 nan 8.250 nan 0.000 0.473 164 L N 2.888 123.954 121.223 -0.262 0.000 2.334 164 L HA 0.364 4.704 4.340 -0.001 0.000 0.276 164 L C 0.092 176.875 176.870 -0.146 0.000 1.014 164 L CA -1.498 53.239 54.840 -0.171 0.000 0.815 164 L CB 1.652 43.631 42.059 -0.133 0.000 1.268 164 L HN 0.416 nan 8.230 nan 0.000 0.428 165 V N 0.362 120.214 119.914 -0.103 0.000 2.694 165 V HA 0.463 4.582 4.120 -0.001 0.000 0.306 165 V C 0.974 177.025 176.094 -0.072 0.000 1.054 165 V CA 0.924 63.176 62.300 -0.079 0.000 1.161 165 V CB 0.406 32.193 31.823 -0.060 0.000 0.916 165 V HN 1.090 nan 8.190 nan 0.000 0.490 166 G N 2.384 111.145 108.800 -0.064 0.000 2.213 166 G HA2 0.134 4.094 3.960 -0.001 0.000 0.226 166 G HA3 0.134 4.094 3.960 -0.001 0.000 0.226 166 G C 1.575 176.439 174.900 -0.060 0.000 0.992 166 G CA 0.591 45.660 45.100 -0.052 0.000 0.632 166 G HN 2.657 nan 8.290 nan 0.000 0.511 167 G N -1.145 107.596 108.800 -0.098 0.000 2.213 167 G HA2 0.115 4.074 3.960 -0.001 0.000 0.226 167 G HA3 0.115 4.074 3.960 -0.001 0.000 0.226 167 G C 0.997 175.783 174.900 -0.191 0.000 0.992 167 G CA 1.421 46.451 45.100 -0.116 0.000 0.632 167 G HN 2.380 nan 8.290 nan 0.000 0.511 168 S N -0.399 115.199 115.700 -0.168 0.000 2.652 168 S HA 0.739 5.209 4.470 -0.001 0.000 0.267 168 S C -0.120 174.272 174.600 -0.347 0.000 1.201 168 S CA 0.069 58.189 58.200 -0.133 0.000 0.996 168 S CB 1.226 64.410 63.200 -0.026 0.000 1.054 168 S HN 0.571 nan 8.310 nan 0.000 0.561 169 H N -1.164 117.909 119.070 0.005 0.000 2.717 169 H HA 0.653 5.208 4.556 -0.001 0.000 0.366 169 H C -1.233 174.107 175.328 0.020 0.000 1.132 169 H CA -0.672 55.381 56.048 0.007 0.000 1.180 169 H CB 1.487 31.265 29.762 0.027 0.000 1.678 169 H HN 0.523 nan 8.280 nan 0.000 0.537 170 L N 3.569 124.873 121.223 0.136 0.000 2.296 170 L HA 0.420 4.759 4.340 -0.001 0.000 0.286 170 L C -1.249 175.730 176.870 0.181 0.000 1.023 170 L CA -0.526 54.399 54.840 0.141 0.000 0.812 170 L CB 0.557 42.697 42.059 0.135 0.000 1.223 170 L HN 0.522 nan 8.230 nan 0.000 0.421 171 I N 4.690 125.350 120.570 0.150 0.000 2.396 171 I HA 0.590 4.760 4.170 -0.001 0.000 0.292 171 I C 0.378 176.527 176.117 0.053 0.000 0.999 171 I CA -0.372 60.995 61.300 0.111 0.000 1.310 171 I CB 1.021 39.057 38.000 0.061 0.000 1.404 171 I HN 0.780 nan 8.210 nan 0.000 0.496 172 A N 6.469 129.269 122.820 -0.034 0.000 2.374 172 A HA 0.534 4.853 4.320 -0.001 0.000 0.317 172 A C -0.458 176.995 177.584 -0.218 0.000 1.094 172 A CA -0.772 51.096 52.037 -0.281 0.000 0.765 172 A CB 1.508 20.097 19.000 -0.685 0.000 1.268 172 A HN 0.813 nan 8.150 nan 0.000 0.438 173 N N 1.233 119.808 118.700 -0.209 0.000 2.372 173 N HA 0.559 5.298 4.740 -0.001 0.000 0.291 173 N C -1.654 173.745 175.510 -0.184 0.000 1.024 173 N CA -0.410 52.544 53.050 -0.159 0.000 0.873 173 N CB 0.792 39.222 38.487 -0.094 0.000 1.206 173 N HN 0.420 nan 8.380 nan 0.000 0.486 174 I N 2.877 123.337 120.570 -0.183 0.000 2.433 174 I HA 0.311 4.481 4.170 -0.001 0.000 0.292 174 I C -0.311 175.728 176.117 -0.130 0.000 1.001 174 I CA -0.406 60.776 61.300 -0.196 0.000 1.119 174 I CB 1.658 39.486 38.000 -0.286 0.000 1.289 174 I HN 0.291 nan 8.210 nan 0.000 0.438 175 K N 5.026 125.354 120.400 -0.119 0.000 2.450 175 K HA 0.681 5.001 4.320 -0.001 0.000 0.257 175 K C -1.018 175.500 176.600 -0.137 0.000 0.953 175 K CA -0.662 55.570 56.287 -0.092 0.000 0.844 175 K CB 1.859 34.327 32.500 -0.054 0.000 1.103 175 K HN 0.529 nan 8.250 nan 0.000 0.429 176 T N 1.039 115.480 114.554 -0.189 0.000 2.887 176 T HA 0.397 4.747 4.350 -0.001 0.000 0.288 176 T C -0.354 174.127 174.700 -0.365 0.000 1.021 176 T CA -0.648 61.249 62.100 -0.339 0.000 1.000 176 T CB 1.806 70.308 68.868 -0.610 0.000 1.034 176 T HN 0.322 nan 8.240 nan 0.000 0.467 177 T N 2.533 116.872 114.554 -0.357 0.000 2.812 177 T HA 0.519 4.869 4.350 -0.001 0.000 0.282 177 T C -1.295 173.253 174.700 -0.255 0.000 0.990 177 T CA -0.504 61.444 62.100 -0.253 0.000 0.960 177 T CB 0.377 69.189 68.868 -0.093 0.000 0.948 177 T HN 0.428 nan 8.240 nan 0.000 0.438 178 Y N 2.221 122.561 120.300 0.067 0.000 2.335 178 Y HA 0.582 5.132 4.550 -0.000 0.000 0.338 178 Y C 0.782 176.818 175.900 0.226 0.000 0.977 178 Y CA -1.057 57.177 58.100 0.223 0.000 1.114 178 Y CB 1.282 39.823 38.460 0.136 0.000 1.182 178 Y HN 0.327 nan 8.280 nan 0.000 0.463 179 R N 1.505 122.331 120.500 0.542 0.000 2.513 179 R HA 0.483 4.823 4.340 -0.001 0.000 0.301 179 R C -0.720 175.853 176.300 0.455 0.000 0.968 179 R CA -0.838 55.528 56.100 0.443 0.000 0.872 179 R CB 2.174 32.621 30.300 0.245 0.000 1.177 179 R HN 0.586 nan 8.270 nan 0.000 0.444 180 S N 1.400 117.296 115.700 0.327 0.000 2.545 180 S HA 0.131 4.601 4.470 -0.001 0.000 0.275 180 S C 0.538 175.144 174.600 0.009 0.000 1.299 180 S CA -0.554 57.630 58.200 -0.028 0.000 1.048 180 S CB 0.606 63.537 63.200 -0.448 0.000 0.938 180 S HN 0.521 nan 8.310 nan 0.000 0.496 181 K N 2.917 123.304 120.400 -0.021 0.000 2.551 181 K HA 0.150 4.469 4.320 -0.001 0.000 0.204 181 K C 0.087 176.652 176.600 -0.059 0.000 1.033 181 K CA 0.106 56.374 56.287 -0.031 0.000 1.187 181 K CB 0.083 32.559 32.500 -0.040 0.000 0.900 181 K HN 0.358 nan 8.250 nan 0.000 0.499 182 K N 1.902 122.250 120.400 -0.086 0.000 2.345 182 K HA 0.289 4.609 4.320 -0.001 0.000 0.255 182 K C -2.822 173.742 176.600 -0.061 0.000 0.934 182 K CA -2.229 54.008 56.287 -0.082 0.000 0.801 182 K CB 1.713 34.140 32.500 -0.121 0.000 1.137 182 K HN -0.235 nan 8.250 nan 0.000 0.424 183 P HA -0.096 nan 4.420 nan 0.000 0.263 183 P C 0.097 177.387 177.300 -0.017 0.000 1.175 183 P CA 0.308 63.397 63.100 -0.018 0.000 0.761 183 P CB 0.707 32.399 31.700 -0.013 0.000 0.794 184 A N 4.732 127.553 122.820 0.002 0.000 1.927 184 A HA -0.229 4.091 4.320 -0.001 0.000 0.220 184 A C 1.571 179.159 177.584 0.006 0.000 1.185 184 A CA 1.560 53.606 52.037 0.015 0.000 0.639 184 A CB -0.748 18.269 19.000 0.029 0.000 0.820 184 A HN 0.446 nan 8.150 nan 0.000 0.451 185 K N 0.196 120.597 120.400 0.001 0.000 3.173 185 K HA 0.194 4.513 4.320 -0.001 0.000 0.255 185 K C -0.462 176.132 176.600 -0.009 0.000 1.235 185 K CA 0.132 56.419 56.287 -0.001 0.000 1.250 185 K CB -0.782 31.719 32.500 0.002 0.000 1.382 185 K HN 0.612 nan 8.250 nan 0.000 0.421 186 N N -0.517 118.171 118.700 -0.019 0.000 2.036 186 N HA 0.163 4.903 4.740 -0.001 0.000 0.228 186 N C -1.094 174.390 175.510 -0.043 0.000 1.368 186 N CA -0.145 52.889 53.050 -0.028 0.000 0.846 186 N CB 0.827 39.295 38.487 -0.032 0.000 1.145 186 N HN 0.020 nan 8.380 nan 0.000 0.502 187 L N 1.571 122.768 121.223 -0.044 0.000 2.362 187 L HA 0.457 4.796 4.340 -0.001 0.000 0.271 187 L C -0.336 176.521 176.870 -0.022 0.000 1.002 187 L CA -1.053 53.752 54.840 -0.059 0.000 0.818 187 L CB 1.858 43.858 42.059 -0.099 0.000 1.298 187 L HN -0.012 nan 8.230 nan 0.000 0.420 188 K N 2.690 123.075 120.400 -0.025 0.000 2.267 188 K HA 0.437 4.757 4.320 -0.001 0.000 0.282 188 K C -0.740 175.867 176.600 0.012 0.000 1.078 188 K CA -0.556 55.728 56.287 -0.006 0.000 0.903 188 K CB 1.033 33.526 32.500 -0.012 0.000 1.111 188 K HN 0.410 nan 8.250 nan 0.000 0.475 189 M N 4.991 124.612 119.600 0.035 0.000 2.200 189 M HA 0.193 4.672 4.480 -0.001 0.000 0.355 189 M C -1.892 174.436 176.300 0.047 0.000 1.283 189 M CA -2.072 53.263 55.300 0.059 0.000 1.124 189 M CB 0.298 32.933 32.600 0.058 0.000 1.625 189 M HN 0.627 nan 8.290 nan 0.000 0.463 190 P HA 0.296 nan 4.420 nan 0.000 0.276 190 P C 0.092 177.469 177.300 0.128 0.000 1.252 190 P CA -0.287 62.854 63.100 0.067 0.000 0.802 190 P CB 0.695 32.421 31.700 0.044 0.000 1.035 191 G N -0.091 108.819 108.800 0.183 0.000 2.531 191 G HA2 0.315 4.275 3.960 -0.001 0.000 0.253 191 G HA3 0.315 4.275 3.960 -0.001 0.000 0.253 191 G C -0.475 174.577 174.900 0.253 0.000 1.439 191 G CA -0.630 44.580 45.100 0.183 0.000 1.056 191 G HN 0.386 nan 8.290 nan 0.000 0.555 192 V N 0.880 120.906 119.914 0.188 0.000 2.529 192 V HA 0.398 4.518 4.120 -0.001 0.000 0.292 192 V C -0.143 176.043 176.094 0.153 0.000 1.028 192 V CA 0.544 62.903 62.300 0.097 0.000 1.074 192 V CB -0.830 31.001 31.823 0.014 0.000 0.958 192 V HN 0.682 nan 8.190 nan 0.000 0.481 193 Y N 3.956 124.099 120.300 -0.261 0.000 2.744 193 Y HA 0.782 5.332 4.550 -0.001 0.000 0.330 193 Y C -1.856 173.691 175.900 -0.588 0.000 1.263 193 Y CA -1.885 56.010 58.100 -0.342 0.000 1.065 193 Y CB 1.499 39.865 38.460 -0.158 0.000 1.306 193 Y HN 0.400 nan 8.280 nan 0.000 0.459 194 Y N 0.280 120.610 120.300 0.049 0.000 2.462 194 Y HA 0.695 5.244 4.550 -0.000 0.000 0.346 194 Y C -1.031 174.831 175.900 -0.063 0.000 0.976 194 Y CA -1.451 56.618 58.100 -0.053 0.000 1.044 194 Y CB 2.478 40.943 38.460 0.009 0.000 1.230 194 Y HN 0.524 nan 8.280 nan 0.000 0.455 195 V N 3.013 122.937 119.914 0.017 0.000 2.409 195 V HA 0.262 4.382 4.120 -0.001 0.000 0.290 195 V C -0.874 175.093 176.094 -0.212 0.000 1.017 195 V CA -1.013 61.197 62.300 -0.150 0.000 0.841 195 V CB 1.294 32.977 31.823 -0.233 0.000 1.003 195 V HN 0.691 nan 8.190 nan 0.000 0.426 196 D N 3.606 123.846 120.400 -0.267 0.000 2.351 196 D HA 0.405 5.044 4.640 -0.001 0.000 0.251 196 D C -0.823 175.174 176.300 -0.506 0.000 1.137 196 D CA 0.459 54.296 54.000 -0.271 0.000 0.879 196 D CB 1.236 41.934 40.800 -0.171 0.000 1.181 196 D HN 0.428 nan 8.370 nan 0.000 0.448 197 Y N 0.697 120.700 120.300 -0.494 0.000 2.462 197 Y HA 0.397 4.946 4.550 -0.001 0.000 0.346 197 Y C 0.395 176.020 175.900 -0.458 0.000 0.976 197 Y CA -0.885 56.851 58.100 -0.607 0.000 1.044 197 Y CB 2.108 39.804 38.460 -1.273 0.000 1.230 197 Y HN 0.098 nan 8.280 nan 0.000 0.455 198 R N 3.826 124.312 120.500 -0.024 0.000 2.500 198 R HA 0.482 4.822 4.340 -0.001 0.000 0.299 198 R C -2.126 174.279 176.300 0.175 0.000 1.038 198 R CA -0.568 55.581 56.100 0.081 0.000 0.903 198 R CB 1.019 31.366 30.300 0.079 0.000 1.177 198 R HN 0.796 nan 8.270 nan 0.000 0.455 199 L N 4.217 125.595 121.223 0.258 0.000 2.280 199 L HA 0.467 4.806 4.340 -0.001 0.000 0.287 199 L C -0.836 176.193 176.870 0.266 0.000 1.023 199 L CA -0.338 54.663 54.840 0.269 0.000 0.819 199 L CB 1.337 43.588 42.059 0.318 0.000 1.212 199 L HN 0.671 nan 8.230 nan 0.000 0.420 200 E N 3.449 123.783 120.200 0.223 0.000 2.222 200 E HA 0.307 4.656 4.350 -0.001 0.000 0.267 200 E C -1.048 175.636 176.600 0.140 0.000 0.884 200 E CA -1.001 55.505 56.400 0.177 0.000 0.764 200 E CB 2.298 32.082 29.700 0.140 0.000 1.169 200 E HN 0.341 nan 8.360 nan 0.000 0.413 201 R N 3.763 124.326 120.500 0.106 0.000 2.288 201 R HA 0.079 4.419 4.340 -0.001 0.000 0.330 201 R C 0.438 176.747 176.300 0.014 0.000 1.069 201 R CA 0.203 56.330 56.100 0.044 0.000 0.941 201 R CB 0.029 30.346 30.300 0.027 0.000 0.998 201 R HN 0.561 nan 8.270 nan 0.000 0.452 202 I N 2.308 122.874 120.570 -0.005 0.000 2.385 202 I HA 0.138 4.308 4.170 -0.001 0.000 0.244 202 I C 0.505 176.609 176.117 -0.021 0.000 1.089 202 I CA 1.081 62.376 61.300 -0.008 0.000 1.410 202 I CB -0.600 37.402 38.000 0.004 0.000 1.117 202 I HN 0.524 nan 8.210 nan 0.000 0.429 203 K N 1.196 121.568 120.400 -0.046 0.000 2.546 203 K HA 0.386 4.706 4.320 -0.001 0.000 0.264 203 K C -1.110 175.439 176.600 -0.084 0.000 0.937 203 K CA -0.370 55.901 56.287 -0.028 0.000 0.833 203 K CB 3.286 35.812 32.500 0.044 0.000 1.378 203 K HN 0.194 nan 8.250 nan 0.000 0.432 204 E N 0.703 120.872 120.200 -0.051 0.000 2.331 204 E HA 0.785 5.135 4.350 -0.001 0.000 0.275 204 E C -1.483 175.115 176.600 -0.003 0.000 0.895 204 E CA -1.227 55.123 56.400 -0.083 0.000 0.753 204 E CB 2.173 31.780 29.700 -0.155 0.000 1.216 204 E HN 0.497 nan 8.360 nan 0.000 0.434 205 A N 2.695 125.535 122.820 0.033 0.000 2.498 205 A HA 0.569 4.889 4.320 -0.001 0.000 0.298 205 A C -0.417 177.165 177.584 -0.002 0.000 1.075 205 A CA -0.879 51.172 52.037 0.024 0.000 0.714 205 A CB 0.917 19.943 19.000 0.044 0.000 1.299 205 A HN 0.764 nan 8.150 nan 0.000 0.407 206 N N 2.193 120.882 118.700 -0.018 0.000 2.696 206 N HA -0.158 4.581 4.740 -0.001 0.000 0.256 206 N C -0.551 174.935 175.510 -0.040 0.000 1.031 206 N CA 1.157 54.193 53.050 -0.024 0.000 0.730 206 N CB -0.954 37.526 38.487 -0.012 0.000 0.894 206 N HN 0.825 nan 8.380 nan 0.000 0.544 207 N N 0.181 118.848 118.700 -0.055 0.000 2.727 207 N HA -0.199 4.540 4.740 -0.001 0.000 0.251 207 N C -0.143 175.304 175.510 -0.104 0.000 1.040 207 N CA 1.548 54.553 53.050 -0.076 0.000 0.712 207 N CB -1.035 37.409 38.487 -0.071 0.000 0.912 207 N HN 0.754 nan 8.380 nan 0.000 0.545 208 E N -3.902 116.220 120.200 -0.130 0.000 3.170 208 E HA -0.264 4.085 4.350 -0.001 0.000 0.284 208 E C 0.604 177.072 176.600 -0.220 0.000 0.967 208 E CA 1.224 57.489 56.400 -0.225 0.000 0.919 208 E CB -1.660 27.925 29.700 -0.192 0.000 1.469 208 E HN 0.532 nan 8.360 nan 0.000 0.444 209 T N -0.733 113.756 114.554 -0.109 0.000 2.904 209 T HA -0.098 4.252 4.350 -0.001 0.000 0.267 209 T C 0.186 174.882 174.700 -0.007 0.000 1.059 209 T CA 1.242 63.320 62.100 -0.037 0.000 1.137 209 T CB -0.036 68.834 68.868 0.003 0.000 0.879 209 T HN 0.325 nan 8.240 nan 0.000 0.467 210 Y N 1.269 121.471 120.300 -0.164 0.000 2.341 210 Y HA 0.560 5.110 4.550 -0.001 0.000 0.338 210 Y C -1.369 174.360 175.900 -0.285 0.000 0.965 210 Y CA -1.323 56.669 58.100 -0.181 0.000 1.108 210 Y CB 1.307 39.698 38.460 -0.116 0.000 1.180 210 Y HN -0.243 nan 8.280 nan 0.000 0.458 211 V N 6.393 125.684 119.914 -1.039 0.000 2.623 211 V HA 0.294 4.414 4.120 -0.001 0.000 0.304 211 V C -0.958 174.568 176.094 -0.945 0.000 1.054 211 V CA -1.000 60.734 62.300 -0.943 0.000 0.882 211 V CB 1.849 32.959 31.823 -1.188 0.000 1.002 211 V HN 0.782 nan 8.190 nan 0.000 0.424 212 E N 4.662 124.481 120.200 -0.635 0.000 2.133 212 E HA 0.544 4.893 4.350 -0.001 0.000 0.274 212 E C -0.820 175.668 176.600 -0.187 0.000 0.930 212 E CA -0.500 55.682 56.400 -0.363 0.000 0.770 212 E CB 1.403 31.006 29.700 -0.161 0.000 1.104 212 E HN 0.811 nan 8.360 nan 0.000 0.403 213 Q N 4.098 123.824 119.800 -0.123 0.000 2.394 213 Q HA 0.374 4.714 4.340 -0.001 0.000 0.273 213 Q C -1.230 174.806 176.000 0.059 0.000 1.089 213 Q CA -0.982 54.819 55.803 -0.004 0.000 0.812 213 Q CB 2.220 30.978 28.738 0.033 0.000 1.353 213 Q HN 0.501 nan 8.270 nan 0.000 0.438 214 H N 1.076 120.151 119.070 0.009 0.000 2.524 214 H HA 0.457 5.013 4.556 -0.000 0.000 0.353 214 H C -1.621 173.734 175.328 0.045 0.000 1.136 214 H CA -0.438 55.617 56.048 0.011 0.000 1.193 214 H CB 2.365 32.132 29.762 0.008 0.000 1.558 214 H HN 0.947 nan 8.280 nan 0.000 0.515 215 E N 4.082 124.049 120.200 -0.388 0.000 2.263 215 E HA 0.377 4.726 4.350 -0.001 0.000 0.268 215 E C -1.838 174.649 176.600 -0.188 0.000 0.884 215 E CA -0.777 55.551 56.400 -0.121 0.000 0.766 215 E CB 2.339 32.032 29.700 -0.011 0.000 1.196 215 E HN 0.288 nan 8.360 nan 0.000 0.416 216 V N 3.253 123.172 119.914 0.008 0.000 2.513 216 V HA 0.922 5.042 4.120 -0.001 0.000 0.299 216 V C -1.229 174.810 176.094 -0.091 0.000 1.035 216 V CA -0.080 62.217 62.300 -0.006 0.000 0.889 216 V CB 1.303 33.171 31.823 0.075 0.000 0.988 216 V HN 0.806 nan 8.190 nan 0.000 0.440 217 A N 5.844 128.560 122.820 -0.174 0.000 2.429 217 A HA 0.789 5.109 4.320 -0.001 0.000 0.289 217 A C -1.516 175.872 177.584 -0.328 0.000 1.043 217 A CA -0.441 51.330 52.037 -0.444 0.000 0.722 217 A CB 1.873 20.520 19.000 -0.589 0.000 1.243 217 A HN 1.006 nan 8.150 nan 0.000 0.415 218 V N 2.001 121.703 119.914 -0.355 0.000 2.443 218 V HA 0.687 4.807 4.120 -0.001 0.000 0.293 218 V C 0.525 176.465 176.094 -0.256 0.000 1.021 218 V CA -0.358 61.800 62.300 -0.236 0.000 0.848 218 V CB 1.444 33.179 31.823 -0.145 0.000 0.998 218 V HN 1.303 nan 8.190 nan 0.000 0.424 219 A N 6.096 128.746 122.820 -0.283 0.000 2.327 219 A HA 0.939 5.259 4.320 -0.001 0.000 0.283 219 A C 0.145 177.630 177.584 -0.165 0.000 1.127 219 A CA -0.406 51.488 52.037 -0.239 0.000 0.810 219 A CB 0.588 19.264 19.000 -0.540 0.000 1.066 219 A HN 1.046 nan 8.150 nan 0.000 0.492 220 R N 0.682 121.151 120.500 -0.050 0.000 2.716 220 R HA 0.592 4.932 4.340 -0.001 0.000 0.271 220 R C -1.675 174.653 176.300 0.046 0.000 1.028 220 R CA -0.847 55.217 56.100 -0.060 0.000 0.883 220 R CB 0.514 30.817 30.300 0.005 0.000 1.250 220 R HN 0.466 nan 8.270 nan 0.000 0.465 221 Y N -0.038 120.374 120.300 0.188 0.000 2.344 221 Y HA 0.400 4.949 4.550 -0.001 0.000 0.330 221 Y C 0.662 176.678 175.900 0.192 0.000 1.330 221 Y CA -1.179 57.079 58.100 0.263 0.000 1.479 221 Y CB 0.716 39.270 38.460 0.156 0.000 1.428 221 Y HN 0.630 nan 8.280 nan 0.000 0.544 222 C N 2.579 122.088 119.300 0.349 0.000 2.415 222 C HA 0.192 4.652 4.460 -0.001 0.000 0.369 222 C C 1.021 176.054 174.990 0.071 0.000 1.279 222 C CA -0.621 58.425 59.018 0.046 0.000 1.886 222 C CB -1.315 26.383 27.740 -0.070 0.000 2.468 222 C HN 0.909 nan 8.230 nan 0.000 0.553 223 D N 4.541 124.957 120.400 0.026 0.000 2.339 223 D HA 0.025 4.665 4.640 -0.001 0.000 0.217 223 D C 0.519 176.824 176.300 0.009 0.000 1.050 223 D CA 0.061 54.080 54.000 0.032 0.000 0.856 223 D CB -0.344 40.470 40.800 0.024 0.000 0.922 223 D HN 0.640 nan 8.370 nan 0.000 0.518 224 L N 0.951 122.170 121.223 -0.007 0.000 2.483 224 L HA 0.210 4.550 4.340 -0.001 0.000 0.276 224 L C -1.668 175.200 176.870 -0.003 0.000 1.213 224 L CA -1.569 53.264 54.840 -0.011 0.000 0.843 224 L CB -0.383 41.662 42.059 -0.023 0.000 1.107 224 L HN -0.174 nan 8.230 nan 0.000 0.487 225 P HA -0.006 nan 4.420 nan 0.000 0.264 225 P C -0.684 176.613 177.300 -0.004 0.000 1.193 225 P CA 0.131 63.229 63.100 -0.003 0.000 0.763 225 P CB 0.701 32.399 31.700 -0.004 0.000 0.810 226 S N 2.029 117.727 115.700 -0.004 0.000 2.442 226 S HA 0.261 4.730 4.470 -0.001 0.000 0.297 226 S C 1.053 175.650 174.600 -0.006 0.000 1.131 226 S CA -0.637 57.560 58.200 -0.005 0.000 1.092 226 S CB 0.840 64.035 63.200 -0.007 0.000 0.998 226 S HN 0.319 nan 8.310 nan 0.000 0.478 227 K N 3.528 123.925 120.400 -0.005 0.000 2.076 227 K HA 0.125 4.445 4.320 -0.001 0.000 0.204 227 K C 0.742 177.339 176.600 -0.006 0.000 1.051 227 K CA 1.119 57.403 56.287 -0.005 0.000 0.949 227 K CB -0.304 32.193 32.500 -0.004 0.000 0.726 227 K HN 0.690 nan 8.250 nan 0.000 0.443 228 L N 0.000 121.219 121.223 -0.006 0.000 2.949 228 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 228 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 228 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502