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 2v9n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAFNL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DAIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMKQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALAL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.102 0.000 0.988 1 M CB 0.000 32.486 32.600 -0.191 0.000 1.302 2 Q N 2.764 122.559 119.800 -0.007 0.000 2.474 2 Q HA 0.245 4.585 4.340 -0.000 0.000 0.256 2 Q C -0.306 175.761 176.000 0.111 0.000 1.048 2 Q CA -0.272 55.558 55.803 0.044 0.000 0.922 2 Q CB 0.409 29.181 28.738 0.056 0.000 1.288 2 Q HN 0.722 nan 8.270 nan 0.000 0.484 3 N N 1.276 120.004 118.700 0.047 0.000 2.441 3 N HA -0.071 4.669 4.740 -0.000 0.000 0.251 3 N C 0.636 176.078 175.510 -0.113 0.000 1.242 3 N CA 0.151 53.208 53.050 0.012 0.000 0.898 3 N CB 0.625 39.105 38.487 -0.012 0.000 1.100 3 N HN 0.855 nan 8.380 nan 0.000 0.443 4 I N 2.292 122.667 120.570 -0.326 0.000 2.530 4 I HA -0.285 3.885 4.170 -0.000 0.000 0.257 4 I C 1.929 177.537 176.117 -0.847 0.000 1.179 4 I CA 1.314 61.999 61.300 -1.024 0.000 1.440 4 I CB -0.110 37.224 38.000 -1.110 0.000 1.087 4 I HN 0.720 nan 8.210 nan 0.000 0.440 5 T N -1.866 112.422 114.554 -0.442 0.000 2.929 5 T HA -0.170 4.180 4.350 -0.000 0.000 0.271 5 T C 1.587 176.109 174.700 -0.298 0.000 1.085 5 T CA 0.807 62.733 62.100 -0.290 0.000 1.125 5 T CB -0.219 68.617 68.868 -0.054 0.000 0.874 5 T HN 0.343 nan 8.240 nan 0.000 0.494 6 Q N 1.897 121.528 119.800 -0.283 0.000 2.360 6 Q HA 0.229 4.569 4.340 -0.000 0.000 0.202 6 Q C 1.213 177.048 176.000 -0.274 0.000 0.915 6 Q CA 0.140 55.820 55.803 -0.204 0.000 0.943 6 Q CB 0.040 28.720 28.738 -0.096 0.000 1.064 6 Q HN 0.811 nan 8.270 nan 0.000 0.511 7 S N 0.444 115.807 115.700 -0.561 0.000 2.584 7 S HA 0.029 4.499 4.470 -0.000 0.000 0.270 7 S C 1.225 175.467 174.600 -0.598 0.000 1.346 7 S CA -0.661 57.106 58.200 -0.721 0.000 1.018 7 S CB 0.387 62.562 63.200 -1.709 0.000 0.899 7 S HN 0.551 nan 8.310 nan 0.000 0.542 8 W N 2.186 123.279 121.300 -0.345 0.000 2.374 8 W HA -0.162 4.498 4.660 -0.000 0.000 0.288 8 W C 1.352 177.790 176.519 -0.135 0.000 1.218 8 W CA 1.042 58.297 57.345 -0.151 0.000 1.245 8 W CB -1.249 28.214 29.460 0.005 0.000 1.126 8 W HN 0.825 nan 8.180 nan 0.000 0.545 9 F N 0.615 119.953 119.950 -1.019 0.000 2.234 9 F HA 0.068 4.595 4.527 -0.000 0.000 0.296 9 F C 2.237 177.756 175.800 -0.468 0.000 1.089 9 F CA 0.844 58.224 58.000 -1.034 0.000 1.343 9 F CB -1.614 36.462 39.000 -1.540 0.000 1.040 9 F HN -0.258 nan 8.300 nan 0.000 0.498 10 V N 0.757 120.215 119.914 -0.760 0.000 2.358 10 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 10 V C 2.629 178.583 176.094 -0.235 0.000 1.047 10 V CA 1.806 63.855 62.300 -0.419 0.000 1.035 10 V CB -0.756 30.730 31.823 -0.562 0.000 0.658 10 V HN 0.349 nan 8.190 nan 0.000 0.452 11 Q N 0.320 119.971 119.800 -0.247 0.000 2.124 11 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 11 Q C 2.409 178.385 176.000 -0.040 0.000 0.977 11 Q CA 1.906 57.642 55.803 -0.111 0.000 0.850 11 Q CB -0.874 27.814 28.738 -0.082 0.000 0.901 11 Q HN 0.686 nan 8.270 nan 0.000 0.429 12 G N 0.581 109.385 108.800 0.006 0.000 2.418 12 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 12 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 12 G C 1.454 176.374 174.900 0.033 0.000 1.158 12 G CA 0.703 45.848 45.100 0.076 0.000 0.771 12 G HN 0.181 nan 8.290 nan 0.000 0.545 13 M N 0.265 119.868 119.600 0.005 0.000 2.159 13 M HA 0.066 4.546 4.480 -0.000 0.000 0.263 13 M C 2.644 178.912 176.300 -0.054 0.000 1.063 13 M CA 0.923 56.215 55.300 -0.013 0.000 1.110 13 M CB -0.874 31.723 32.600 -0.005 0.000 1.374 13 M HN 0.239 nan 8.290 nan 0.000 0.411 14 I N -0.090 120.452 120.570 -0.047 0.000 2.179 14 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 14 I C 2.632 178.723 176.117 -0.043 0.000 1.088 14 I CA 1.323 62.596 61.300 -0.046 0.000 1.357 14 I CB -0.470 37.510 38.000 -0.035 0.000 1.051 14 I HN 0.318 nan 8.210 nan 0.000 0.409 15 K N 1.116 121.491 120.400 -0.041 0.000 2.026 15 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 15 K C 2.212 178.758 176.600 -0.090 0.000 1.048 15 K CA 1.594 57.845 56.287 -0.060 0.000 0.929 15 K CB -0.115 32.347 32.500 -0.064 0.000 0.713 15 K HN 0.308 nan 8.250 nan 0.000 0.439 16 A N 0.698 123.480 122.820 -0.063 0.000 1.873 16 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 16 A C 2.199 179.834 177.584 0.085 0.000 1.186 16 A CA 2.289 54.320 52.037 -0.010 0.000 0.616 16 A CB -1.151 17.915 19.000 0.110 0.000 0.823 16 A HN 0.627 nan 8.150 nan 0.000 0.442 17 T N -3.121 111.388 114.554 -0.075 0.000 2.821 17 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 17 T C 1.797 176.568 174.700 0.119 0.000 1.046 17 T CA 2.054 64.016 62.100 -0.230 0.000 1.139 17 T CB -0.977 67.488 68.868 -0.671 0.000 0.871 17 T HN 0.315 nan 8.240 nan 0.000 0.454 18 T N 1.910 116.514 114.554 0.083 0.000 2.777 18 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 18 T C 1.702 176.517 174.700 0.192 0.000 1.040 18 T CA 1.363 63.565 62.100 0.170 0.000 1.141 18 T CB -0.533 68.386 68.868 0.084 0.000 0.868 18 T HN 0.392 nan 8.240 nan 0.000 0.444 19 D N 1.461 121.905 120.400 0.073 0.000 2.117 19 D HA 0.005 4.645 4.640 -0.000 0.000 0.197 19 D C 2.339 178.702 176.300 0.105 0.000 0.987 19 D CA 1.189 55.192 54.000 0.004 0.000 0.829 19 D CB -0.450 40.190 40.800 -0.266 0.000 0.961 19 D HN 0.396 nan 8.370 nan 0.000 0.460 20 A N 1.022 124.045 122.820 0.337 0.000 1.930 20 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 20 A C 2.136 179.803 177.584 0.139 0.000 1.175 20 A CA 1.166 53.377 52.037 0.290 0.000 0.627 20 A CB -1.205 18.201 19.000 0.677 0.000 0.815 20 A HN 0.506 nan 8.150 nan 0.000 0.443 21 W N 0.838 122.232 121.300 0.157 0.000 2.318 21 W HA -0.218 4.442 4.660 -0.000 0.000 0.313 21 W C 1.478 177.976 176.519 -0.035 0.000 1.221 21 W CA 1.834 59.228 57.345 0.081 0.000 1.266 21 W CB -0.429 29.110 29.460 0.132 0.000 1.150 21 W HN 0.300 nan 8.180 nan 0.000 0.496 22 L N 1.079 122.124 121.223 -0.296 0.000 2.191 22 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 22 L C 2.563 179.150 176.870 -0.472 0.000 1.103 22 L CA 1.109 55.693 54.840 -0.426 0.000 0.769 22 L CB -0.773 41.188 42.059 -0.164 0.000 0.908 22 L HN -0.175 nan 8.230 nan 0.000 0.438 23 K N 0.248 120.312 120.400 -0.560 0.000 2.439 23 K HA 0.019 4.339 4.320 -0.000 0.000 0.197 23 K C 1.343 177.554 176.600 -0.647 0.000 1.041 23 K CA 0.910 56.716 56.287 -0.802 0.000 0.970 23 K CB -0.171 31.227 32.500 -1.837 0.000 0.773 23 K HN 0.415 nan 8.250 nan 0.000 0.479 24 G N 0.463 108.954 108.800 -0.516 0.000 2.137 24 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.237 24 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.237 24 G C 0.199 175.119 174.900 0.033 0.000 1.002 24 G CA 0.091 45.022 45.100 -0.282 0.000 0.702 24 G HN 0.218 nan 8.290 nan 0.000 0.515 25 W N 0.569 121.803 121.300 -0.110 0.000 3.278 25 W HA 0.401 5.061 4.660 -0.000 0.000 0.308 25 W C 0.406 176.825 176.519 -0.166 0.000 1.253 25 W CA -0.074 57.212 57.345 -0.099 0.000 1.759 25 W CB 0.244 29.638 29.460 -0.109 0.000 1.093 25 W HN 0.299 nan 8.180 nan 0.000 0.648 26 D N 1.417 121.854 120.400 0.062 0.000 3.100 26 D HA -0.033 4.607 4.640 -0.000 0.000 0.350 26 D C 0.236 176.574 176.300 0.063 0.000 1.310 26 D CA 0.061 53.985 54.000 -0.126 0.000 0.741 26 D CB 0.883 41.500 40.800 -0.304 0.000 1.248 26 D HN 0.046 nan 8.370 nan 0.000 0.527 27 E N 1.395 121.634 120.200 0.064 0.000 2.442 27 E HA -0.017 4.333 4.350 -0.000 0.000 0.262 27 E C 0.834 177.333 176.600 -0.168 0.000 1.004 27 E CA 0.071 56.517 56.400 0.076 0.000 0.928 27 E CB 1.778 31.516 29.700 0.064 0.000 0.937 27 E HN 0.293 nan 8.360 nan 0.000 0.446 28 R N 2.038 122.285 120.500 -0.422 0.000 3.853 28 R HA -0.310 4.030 4.340 -0.000 0.000 0.440 28 R C 0.869 176.560 176.300 -1.015 0.000 0.241 28 R CA 2.230 57.732 56.100 -0.997 0.000 1.395 28 R CB -1.450 28.627 30.300 -0.372 0.000 0.984 28 R HN 0.925 nan 8.270 nan 0.000 0.570 29 N N 1.078 119.527 118.700 -0.419 0.000 2.276 29 N HA 0.095 4.835 4.740 -0.000 0.000 0.212 29 N C 0.176 175.579 175.510 -0.178 0.000 1.127 29 N CA 0.639 53.628 53.050 -0.101 0.000 0.834 29 N CB 0.402 38.969 38.487 0.132 0.000 1.014 29 N HN 0.582 nan 8.380 nan 0.000 0.491 30 G N -0.137 108.480 108.800 -0.305 0.000 2.353 30 G HA2 0.424 4.384 3.960 -0.000 0.000 0.239 30 G HA3 0.424 4.384 3.960 -0.000 0.000 0.239 30 G C 0.563 174.924 174.900 -0.899 0.000 1.295 30 G CA 0.424 45.171 45.100 -0.589 0.000 0.884 30 G HN 0.603 nan 8.290 nan 0.000 0.537 31 G N 1.512 109.802 108.800 -0.850 0.000 2.699 31 G HA2 0.282 4.242 3.960 -0.000 0.000 0.686 31 G HA3 0.282 4.242 3.960 -0.000 0.000 0.686 31 G C -0.679 174.145 174.900 -0.127 0.000 1.301 31 G CA -0.222 44.455 45.100 -0.705 0.000 0.816 31 G HN 1.888 nan 8.290 nan 0.000 0.595 32 N N -1.544 117.270 118.700 0.189 0.000 2.745 32 N HA 0.723 5.463 4.740 -0.000 0.000 0.256 32 N C -1.454 174.260 175.510 0.341 0.000 1.268 32 N CA -0.931 52.312 53.050 0.322 0.000 0.887 32 N CB 2.109 40.690 38.487 0.156 0.000 1.575 32 N HN 1.294 nan 8.380 nan 0.000 0.496 33 L N 0.227 121.551 121.223 0.168 0.000 2.505 33 L HA 0.828 5.168 4.340 -0.000 0.000 0.266 33 L C -1.366 175.570 176.870 0.110 0.000 0.954 33 L CA 0.040 55.010 54.840 0.216 0.000 0.852 33 L CB 2.142 44.289 42.059 0.146 0.000 1.282 33 L HN 0.946 nan 8.230 nan 0.000 0.403 34 T N 2.540 117.274 114.554 0.299 0.000 2.886 34 T HA 0.723 5.073 4.350 -0.000 0.000 0.292 34 T C -1.273 173.741 174.700 0.523 0.000 1.012 34 T CA -0.619 61.708 62.100 0.378 0.000 0.982 34 T CB 1.579 70.723 68.868 0.459 0.000 1.018 34 T HN 0.661 nan 8.240 nan 0.000 0.451 35 L N 2.196 123.665 121.223 0.410 0.000 2.376 35 L HA 0.652 4.992 4.340 -0.000 0.000 0.275 35 L C -0.035 176.916 176.870 0.134 0.000 0.987 35 L CA -0.902 54.121 54.840 0.305 0.000 0.828 35 L CB 1.812 43.989 42.059 0.195 0.000 1.249 35 L HN 0.888 nan 8.230 nan 0.000 0.409 36 R N 4.791 125.250 120.500 -0.068 0.000 2.347 36 R HA 0.576 4.916 4.340 -0.000 0.000 0.304 36 R C -1.137 174.938 176.300 -0.375 0.000 1.072 36 R CA -0.164 55.534 56.100 -0.670 0.000 0.980 36 R CB 0.361 30.271 30.300 -0.650 0.000 0.986 36 R HN 0.822 nan 8.270 nan 0.000 0.448 37 L N 2.287 123.230 121.223 -0.467 0.000 2.299 37 L HA 0.487 4.827 4.340 -0.000 0.000 0.268 37 L C -0.317 176.403 176.870 -0.250 0.000 1.012 37 L CA -1.200 53.459 54.840 -0.301 0.000 0.816 37 L CB 1.545 43.343 42.059 -0.437 0.000 1.355 37 L HN 0.610 nan 8.230 nan 0.000 0.457 38 D N -0.794 119.520 120.400 -0.145 0.000 2.228 38 D HA 0.144 4.784 4.640 -0.000 0.000 0.247 38 D C 0.147 176.400 176.300 -0.079 0.000 0.995 38 D CA -0.452 53.493 54.000 -0.092 0.000 0.903 38 D CB 1.662 42.449 40.800 -0.022 0.000 1.205 38 D HN 0.369 nan 8.370 nan 0.000 0.459 39 D N 0.981 121.354 120.400 -0.044 0.000 2.149 39 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 39 D C 1.725 178.046 176.300 0.035 0.000 1.001 39 D CA 1.371 55.370 54.000 -0.000 0.000 0.849 39 D CB -0.060 40.749 40.800 0.015 0.000 0.939 39 D HN 0.474 nan 8.370 nan 0.000 0.449 40 A N 0.840 123.682 122.820 0.036 0.000 2.070 40 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 40 A C 1.729 179.379 177.584 0.110 0.000 1.159 40 A CA 1.432 53.508 52.037 0.065 0.000 0.656 40 A CB -0.200 18.835 19.000 0.057 0.000 0.800 40 A HN 0.068 nan 8.150 nan 0.000 0.453 41 D N 0.199 120.653 120.400 0.090 0.000 2.117 41 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 41 D C 1.873 178.299 176.300 0.210 0.000 0.982 41 D CA 1.822 55.906 54.000 0.140 0.000 0.828 41 D CB -0.250 40.467 40.800 -0.139 0.000 0.967 41 D HN 0.764 nan 8.370 nan 0.000 0.464 42 I N -2.362 118.276 120.570 0.114 0.000 3.462 42 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 42 I C 2.213 178.566 176.117 0.393 0.000 1.236 42 I CA 0.095 61.585 61.300 0.317 0.000 1.418 42 I CB -0.019 38.093 38.000 0.187 0.000 1.102 42 I HN -0.220 nan 8.210 nan 0.000 0.441 43 A N 2.689 125.650 122.820 0.235 0.000 1.917 43 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 43 A C 0.295 177.931 177.584 0.087 0.000 1.182 43 A CA 2.026 54.167 52.037 0.173 0.000 0.633 43 A CB -2.113 16.949 19.000 0.103 0.000 0.819 43 A HN 0.418 nan 8.150 nan 0.000 0.448 44 P HA -0.120 nan 4.420 nan 0.000 0.221 44 P C 0.196 177.216 177.300 -0.466 0.000 1.145 44 P CA 0.970 63.905 63.100 -0.275 0.000 0.795 44 P CB -0.169 31.241 31.700 -0.485 0.000 0.775 45 Y N -2.241 117.957 120.300 -0.170 0.000 2.571 45 Y HA 0.063 4.613 4.550 -0.000 0.000 0.275 45 Y C 2.106 177.533 175.900 -0.790 0.000 1.179 45 Y CA -0.319 57.575 58.100 -0.343 0.000 1.242 45 Y CB -1.113 37.256 38.460 -0.153 0.000 1.126 45 Y HN 0.232 nan 8.280 nan 0.000 0.524 46 H N -1.993 116.616 119.070 -0.769 0.000 2.422 46 H HA -0.157 4.399 4.556 -0.000 0.000 0.298 46 H C 1.122 176.030 175.328 -0.700 0.000 1.098 46 H CA 1.851 57.133 56.048 -1.278 0.000 1.315 46 H CB -0.217 29.218 29.762 -0.546 0.000 1.382 46 H HN 0.120 nan 8.280 nan 0.000 0.523 47 D N 0.339 120.277 120.400 -0.772 0.000 2.309 47 D HA -0.110 4.530 4.640 -0.000 0.000 0.212 47 D C 0.944 177.164 176.300 -0.134 0.000 0.968 47 D CA 0.957 54.762 54.000 -0.325 0.000 0.882 47 D CB -0.326 40.281 40.800 -0.322 0.000 0.918 47 D HN 0.682 nan 8.370 nan 0.000 0.503 48 N N -0.663 117.954 118.700 -0.137 0.000 2.398 48 N HA -0.009 4.731 4.740 -0.000 0.000 0.188 48 N C 0.044 175.750 175.510 0.328 0.000 1.122 48 N CA -0.267 52.843 53.050 0.100 0.000 0.866 48 N CB 0.248 38.802 38.487 0.112 0.000 0.970 48 N HN -0.042 nan 8.380 nan 0.000 0.462 49 F N 1.218 121.249 119.950 0.136 0.000 2.435 49 F HA 0.156 4.683 4.527 -0.000 0.000 0.316 49 F C 1.251 177.085 175.800 0.058 0.000 1.220 49 F CA -1.260 56.814 58.000 0.123 0.000 1.241 49 F CB -0.145 38.956 39.000 0.169 0.000 1.234 49 F HN -0.007 nan 8.300 nan 0.000 0.569 50 H N 0.313 119.597 119.070 0.358 0.000 2.815 50 H HA 0.004 4.560 4.556 -0.000 0.000 0.350 50 H C 1.229 176.670 175.328 0.188 0.000 1.080 50 H CA 0.283 56.453 56.048 0.203 0.000 1.433 50 H CB 0.651 30.490 29.762 0.129 0.000 1.432 50 H HN 0.555 nan 8.280 nan 0.000 0.592 51 Q N 2.055 122.018 119.800 0.272 0.000 2.077 51 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 51 Q C -0.076 176.022 176.000 0.162 0.000 0.989 51 Q CA 1.664 57.577 55.803 0.183 0.000 0.853 51 Q CB 0.223 29.042 28.738 0.135 0.000 0.907 51 Q HN 0.684 nan 8.270 nan 0.000 0.418 52 Q N 0.766 120.659 119.800 0.156 0.000 2.771 52 Q HA 0.339 4.679 4.340 -0.000 0.000 0.247 52 Q C -2.476 173.600 176.000 0.127 0.000 0.986 52 Q CA -1.851 54.024 55.803 0.119 0.000 0.713 52 Q CB 2.031 30.817 28.738 0.080 0.000 1.241 52 Q HN 0.176 nan 8.270 nan 0.000 0.488 53 P HA -0.039 nan 4.420 nan 0.000 0.260 53 P C -0.601 176.835 177.300 0.226 0.000 1.185 53 P CA 0.248 63.470 63.100 0.204 0.000 0.763 53 P CB 0.511 32.342 31.700 0.218 0.000 0.776 54 R N 2.418 122.988 120.500 0.115 0.000 2.590 54 R HA 0.160 4.500 4.340 -0.000 0.000 0.274 54 R C -0.213 176.135 176.300 0.079 0.000 1.061 54 R CA -0.058 56.089 56.100 0.077 0.000 1.081 54 R CB 0.206 30.490 30.300 -0.027 0.000 0.984 54 R HN 0.473 nan 8.270 nan 0.000 0.448 55 Y N 3.597 123.815 120.300 -0.137 0.000 2.330 55 Y HA 0.437 4.987 4.550 -0.000 0.000 0.336 55 Y C -0.575 175.101 175.900 -0.375 0.000 1.036 55 Y CA -0.637 57.220 58.100 -0.405 0.000 1.125 55 Y CB 0.791 38.988 38.460 -0.439 0.000 1.194 55 Y HN 0.400 nan 8.280 nan 0.000 0.469 56 I N 8.528 128.358 120.570 -1.235 0.000 2.533 56 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 56 I C -2.509 172.813 176.117 -1.325 0.000 1.056 56 I CA -2.454 58.227 61.300 -1.032 0.000 1.057 56 I CB 2.218 39.738 38.000 -0.800 0.000 1.240 56 I HN 0.493 nan 8.210 nan 0.000 0.423 57 P HA 0.208 nan 4.420 nan 0.000 0.271 57 P C -0.466 176.656 177.300 -0.297 0.000 1.218 57 P CA -0.204 62.639 63.100 -0.429 0.000 0.780 57 P CB 0.620 32.237 31.700 -0.140 0.000 0.901 58 L N 1.215 122.366 121.223 -0.120 0.000 2.472 58 L HA 0.062 4.402 4.340 -0.000 0.000 0.260 58 L C 1.941 178.817 176.870 0.010 0.000 1.209 58 L CA 0.139 55.001 54.840 0.036 0.000 0.817 58 L CB 0.286 42.425 42.059 0.133 0.000 1.106 58 L HN 0.470 nan 8.230 nan 0.000 0.479 59 S N 0.138 115.851 115.700 0.022 0.000 2.402 59 S HA -0.114 4.356 4.470 -0.000 0.000 0.229 59 S C 0.357 174.967 174.600 0.016 0.000 1.021 59 S CA 0.553 58.758 58.200 0.007 0.000 0.974 59 S CB -0.232 62.969 63.200 0.002 0.000 0.800 59 S HN 0.721 nan 8.310 nan 0.000 0.484 60 Q N -0.557 119.265 119.800 0.037 0.000 2.482 60 Q HA 0.593 4.933 4.340 -0.000 0.000 0.286 60 Q C -3.563 172.471 176.000 0.058 0.000 1.007 60 Q CA -2.539 53.287 55.803 0.038 0.000 0.801 60 Q CB 0.652 29.408 28.738 0.031 0.000 1.455 60 Q HN -0.063 nan 8.270 nan 0.000 0.398 61 P HA 0.081 nan 4.420 nan 0.000 0.265 61 P C -0.939 176.403 177.300 0.070 0.000 1.193 61 P CA 0.424 63.562 63.100 0.063 0.000 0.765 61 P CB 0.282 32.012 31.700 0.050 0.000 0.823 62 M N 4.838 124.489 119.600 0.084 0.000 2.353 62 M HA 0.208 4.688 4.480 -0.000 0.000 0.218 62 M C -1.821 174.521 176.300 0.069 0.000 1.044 62 M CA -1.463 53.886 55.300 0.081 0.000 0.615 62 M CB 1.974 34.638 32.600 0.107 0.000 1.531 62 M HN 0.164 nan 8.290 nan 0.000 0.378 63 P HA -0.163 nan 4.420 nan 0.000 0.219 63 P C 1.440 178.766 177.300 0.043 0.000 1.146 63 P CA 0.937 64.067 63.100 0.051 0.000 0.808 63 P CB 0.287 32.012 31.700 0.042 0.000 0.779 64 L N -0.777 120.470 121.223 0.040 0.000 2.191 64 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 64 L C 1.949 178.835 176.870 0.027 0.000 1.103 64 L CA 1.655 56.514 54.840 0.033 0.000 0.769 64 L CB -1.100 40.981 42.059 0.037 0.000 0.908 64 L HN -0.106 nan 8.230 nan 0.000 0.438 65 L N -0.328 120.913 121.223 0.031 0.000 2.611 65 L HA 0.284 4.624 4.340 -0.000 0.000 0.229 65 L C 1.090 177.987 176.870 0.045 0.000 1.137 65 L CA -0.180 54.674 54.840 0.024 0.000 0.901 65 L CB -0.812 41.238 42.059 -0.015 0.000 1.098 65 L HN 0.186 nan 8.230 nan 0.000 0.456 66 A N 0.924 123.774 122.820 0.050 0.000 2.567 66 A HA -0.009 4.311 4.320 -0.000 0.000 0.240 66 A C 1.007 178.621 177.584 0.051 0.000 1.053 66 A CA 0.267 52.341 52.037 0.063 0.000 0.755 66 A CB -0.142 18.890 19.000 0.053 0.000 0.978 66 A HN 0.669 nan 8.150 nan 0.000 0.507 67 N N -0.122 118.621 118.700 0.073 0.000 2.828 67 N HA -0.140 4.600 4.740 -0.000 0.000 0.248 67 N C -0.228 175.296 175.510 0.025 0.000 1.044 67 N CA 1.741 54.826 53.050 0.058 0.000 0.851 67 N CB -1.804 36.706 38.487 0.039 0.000 1.136 67 N HN 0.733 nan 8.380 nan 0.000 0.572 68 T N 2.433 116.998 114.554 0.018 0.000 2.767 68 T HA 0.423 4.773 4.350 -0.000 0.000 0.288 68 T C -2.265 172.396 174.700 -0.066 0.000 0.963 68 T CA -0.993 61.055 62.100 -0.086 0.000 1.019 68 T CB 2.544 71.321 68.868 -0.151 0.000 0.923 68 T HN 0.005 nan 8.240 nan 0.000 0.468 69 P HA 0.592 nan 4.420 nan 0.000 0.286 69 P C -1.243 175.865 177.300 -0.319 0.000 1.261 69 P CA -0.627 62.403 63.100 -0.117 0.000 0.821 69 P CB 0.804 32.424 31.700 -0.134 0.000 1.013 70 F N 0.867 120.745 119.950 -0.120 0.000 2.603 70 F HA 0.527 5.054 4.527 -0.000 0.000 0.317 70 F C 0.270 176.030 175.800 -0.066 0.000 1.066 70 F CA -1.031 56.906 58.000 -0.104 0.000 0.941 70 F CB 1.898 40.882 39.000 -0.025 0.000 1.291 70 F HN 0.142 nan 8.300 nan 0.000 0.472 71 I N 3.518 124.173 120.570 0.142 0.000 2.412 71 I HA 0.742 4.912 4.170 -0.000 0.000 0.296 71 I C -1.253 174.958 176.117 0.157 0.000 0.987 71 I CA -0.751 60.628 61.300 0.132 0.000 1.180 71 I CB 1.040 39.093 38.000 0.088 0.000 1.340 71 I HN 0.475 nan 8.210 nan 0.000 0.455 72 V N 2.670 122.647 119.914 0.106 0.000 3.078 72 V HA 0.672 4.792 4.120 -0.000 0.000 0.311 72 V C -0.158 175.935 176.094 -0.002 0.000 1.138 72 V CA -0.437 61.877 62.300 0.023 0.000 1.007 72 V CB 1.481 33.254 31.823 -0.083 0.000 1.045 72 V HN 0.796 nan 8.190 nan 0.000 0.432 73 T N 0.670 115.202 114.554 -0.036 0.000 2.910 73 T HA 0.693 5.043 4.350 -0.000 0.000 0.293 73 T C 0.527 175.204 174.700 -0.039 0.000 1.015 73 T CA 0.183 62.274 62.100 -0.015 0.000 1.094 73 T CB 1.038 69.938 68.868 0.053 0.000 0.968 73 T HN 1.635 nan 8.240 nan 0.000 0.521 74 G N 0.536 109.315 108.800 -0.035 0.000 2.476 74 G HA2 0.443 4.403 3.960 -0.000 0.000 0.286 74 G HA3 0.443 4.403 3.960 -0.000 0.000 0.286 74 G C -0.138 174.744 174.900 -0.030 0.000 1.177 74 G CA -0.787 44.270 45.100 -0.072 0.000 0.870 74 G HN 0.868 nan 8.290 nan 0.000 0.528 75 S N -0.376 115.297 115.700 -0.045 0.000 2.531 75 S HA 0.431 4.901 4.470 -0.000 0.000 0.279 75 S C 1.561 176.168 174.600 0.013 0.000 1.305 75 S CA 0.984 59.182 58.200 -0.004 0.000 1.058 75 S CB 0.165 63.356 63.200 -0.014 0.000 0.899 75 S HN 2.144 nan 8.310 nan 0.000 0.493 76 G N 3.896 112.741 108.800 0.075 0.000 2.184 76 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.264 76 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.264 76 G C 0.003 175.020 174.900 0.194 0.000 0.975 76 G CA 0.233 45.408 45.100 0.126 0.000 0.642 76 G HN 0.645 nan 8.290 nan 0.000 0.536 77 K N -0.043 120.451 120.400 0.157 0.000 2.154 77 K HA 0.551 4.870 4.320 -0.000 0.000 0.264 77 K C -0.078 176.795 176.600 0.454 0.000 1.008 77 K CA -0.648 55.760 56.287 0.202 0.000 0.937 77 K CB 0.488 33.029 32.500 0.068 0.000 1.002 77 K HN 0.023 nan 8.250 nan 0.000 0.469 78 F N 1.895 121.899 119.950 0.090 0.000 2.411 78 F HA 0.163 4.690 4.527 -0.000 0.000 0.350 78 F C 1.466 177.366 175.800 0.167 0.000 1.114 78 F CA -1.421 56.628 58.000 0.082 0.000 1.135 78 F CB 0.031 39.009 39.000 -0.036 0.000 1.120 78 F HN 0.379 nan 8.300 nan 0.000 0.495 79 F N 1.695 121.703 119.950 0.095 0.000 2.147 79 F HA -0.215 4.312 4.527 -0.000 0.000 0.301 79 F C 2.522 178.310 175.800 -0.021 0.000 1.084 79 F CA 1.341 59.386 58.000 0.076 0.000 1.268 79 F CB -0.476 38.611 39.000 0.145 0.000 1.009 79 F HN 0.469 nan 8.300 nan 0.000 0.486 80 R N 0.712 121.163 120.500 -0.081 0.000 2.127 80 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 80 R C 1.321 177.466 176.300 -0.259 0.000 1.134 80 R CA 1.464 57.193 56.100 -0.617 0.000 0.975 80 R CB -0.497 28.938 30.300 -1.442 0.000 0.865 80 R HN 0.269 nan 8.270 nan 0.000 0.447 81 N N -0.121 118.540 118.700 -0.065 0.000 2.373 81 N HA -0.025 4.715 4.740 -0.000 0.000 0.181 81 N C 1.632 177.149 175.510 0.013 0.000 1.082 81 N CA 0.279 53.314 53.050 -0.026 0.000 0.885 81 N CB 0.210 38.705 38.487 0.014 0.000 0.977 81 N HN -0.018 nan 8.380 nan 0.000 0.462 82 V N 2.432 122.358 119.914 0.021 0.000 2.324 82 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 82 V C 2.595 178.697 176.094 0.012 0.000 1.060 82 V CA 1.961 64.270 62.300 0.015 0.000 1.042 82 V CB -0.685 31.113 31.823 -0.042 0.000 0.650 82 V HN 0.502 nan 8.190 nan 0.000 0.450 83 Q N -0.096 119.702 119.800 -0.004 0.000 2.226 83 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 83 Q C 2.047 178.046 176.000 -0.002 0.000 0.975 83 Q CA 1.805 57.607 55.803 -0.002 0.000 0.866 83 Q CB -0.371 28.366 28.738 -0.002 0.000 0.915 83 Q HN 0.582 nan 8.270 nan 0.000 0.440 84 L N -0.182 121.036 121.223 -0.008 0.000 2.209 84 L HA 0.130 4.470 4.340 -0.000 0.000 0.207 84 L C 0.505 177.369 176.870 -0.010 0.000 1.094 84 L CA 0.443 55.272 54.840 -0.019 0.000 0.790 84 L CB 0.326 42.359 42.059 -0.043 0.000 0.932 84 L HN 0.188 nan 8.230 nan 0.000 0.447 85 D N -1.476 118.935 120.400 0.018 0.000 2.584 85 D HA 0.146 4.786 4.640 -0.000 0.000 0.238 85 D C -2.106 174.249 176.300 0.092 0.000 1.302 85 D CA -1.318 52.708 54.000 0.043 0.000 0.884 85 D CB 1.162 41.966 40.800 0.008 0.000 1.456 85 D HN -0.223 nan 8.370 nan 0.000 0.528 86 P HA -0.118 nan 4.420 nan 0.000 0.216 86 P C 1.240 178.598 177.300 0.096 0.000 1.153 86 P CA 1.525 64.721 63.100 0.160 0.000 0.858 86 P CB 0.330 32.175 31.700 0.242 0.000 0.789 87 A N -1.658 121.149 122.820 -0.022 0.000 2.015 87 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 87 A C 2.041 179.465 177.584 -0.267 0.000 1.163 87 A CA 1.065 52.805 52.037 -0.495 0.000 0.646 87 A CB -1.754 16.973 19.000 -0.455 0.000 0.806 87 A HN 0.142 nan 8.150 nan 0.000 0.448 88 F N 0.783 120.618 119.950 -0.191 0.000 2.325 88 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 88 F C 1.744 177.477 175.800 -0.112 0.000 1.090 88 F CA 1.603 59.520 58.000 -0.138 0.000 1.392 88 F CB 0.134 39.074 39.000 -0.101 0.000 1.053 88 F HN 0.237 nan 8.300 nan 0.000 0.521 89 N N -0.469 118.198 118.700 -0.055 0.000 2.273 89 N HA 0.209 4.949 4.740 -0.000 0.000 0.192 89 N C -0.125 175.348 175.510 -0.061 0.000 1.132 89 N CA 0.248 53.259 53.050 -0.065 0.000 0.887 89 N CB 1.255 39.779 38.487 0.062 0.000 1.048 89 N HN 0.200 nan 8.380 nan 0.000 0.490 90 L N -0.440 120.750 121.223 -0.056 0.000 2.301 90 L HA 0.756 5.096 4.340 -0.000 0.000 0.264 90 L C 0.124 176.977 176.870 -0.027 0.000 1.016 90 L CA -1.039 53.816 54.840 0.024 0.000 0.821 90 L CB 2.300 44.474 42.059 0.192 0.000 1.346 90 L HN -0.129 nan 8.230 nan 0.000 0.429 91 G N 0.517 109.375 108.800 0.095 0.000 2.690 91 G HA2 0.714 4.674 3.960 -0.000 0.000 0.293 91 G HA3 0.714 4.674 3.960 -0.000 0.000 0.293 91 G C -1.628 173.446 174.900 0.290 0.000 1.399 91 G CA -0.491 44.696 45.100 0.145 0.000 0.890 91 G HN 0.366 nan 8.290 nan 0.000 0.485 92 I N 1.160 121.960 120.570 0.383 0.000 2.339 92 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 92 I C 0.146 176.344 176.117 0.134 0.000 0.994 92 I CA -0.964 60.471 61.300 0.225 0.000 1.191 92 I CB 1.811 39.925 38.000 0.190 0.000 1.343 92 I HN 0.386 nan 8.210 nan 0.000 0.458 93 V N 3.254 123.231 119.914 0.105 0.000 2.769 93 V HA 0.638 4.758 4.120 -0.000 0.000 0.312 93 V C -0.701 175.486 176.094 0.155 0.000 1.061 93 V CA -0.827 61.542 62.300 0.114 0.000 0.931 93 V CB 1.855 33.629 31.823 -0.081 0.000 1.010 93 V HN 0.759 nan 8.190 nan 0.000 0.433 94 K N 3.170 123.694 120.400 0.208 0.000 2.413 94 K HA 0.676 4.996 4.320 -0.000 0.000 0.257 94 K C -1.151 175.626 176.600 0.294 0.000 0.946 94 K CA -0.667 55.740 56.287 0.201 0.000 0.823 94 K CB 2.098 34.676 32.500 0.130 0.000 1.109 94 K HN 0.763 nan 8.250 nan 0.000 0.427 95 V N 4.228 124.303 119.914 0.269 0.000 2.637 95 V HA -0.040 4.080 4.120 -0.000 0.000 0.296 95 V C 0.473 176.710 176.094 0.239 0.000 1.046 95 V CA -0.276 62.192 62.300 0.279 0.000 1.066 95 V CB 0.659 32.611 31.823 0.216 0.000 0.968 95 V HN 0.942 nan 8.190 nan 0.000 0.483 96 D N 3.316 123.875 120.400 0.266 0.000 2.393 96 D HA 0.044 4.684 4.640 -0.000 0.000 0.246 96 D C 1.346 177.743 176.300 0.161 0.000 1.275 96 D CA 0.150 54.298 54.000 0.246 0.000 0.979 96 D CB 0.469 41.455 40.800 0.309 0.000 1.101 96 D HN 0.492 nan 8.370 nan 0.000 0.505 97 S N -1.041 114.735 115.700 0.126 0.000 2.447 97 S HA -0.152 4.318 4.470 -0.000 0.000 0.233 97 S C 0.904 175.550 174.600 0.077 0.000 1.006 97 S CA 0.735 58.986 58.200 0.086 0.000 0.957 97 S CB -0.254 62.985 63.200 0.065 0.000 0.773 97 S HN 0.472 nan 8.310 nan 0.000 0.507 98 D N 1.331 121.784 120.400 0.089 0.000 2.348 98 D HA 0.211 4.851 4.640 -0.000 0.000 0.211 98 D C 1.476 177.827 176.300 0.085 0.000 0.998 98 D CA 0.841 54.887 54.000 0.077 0.000 0.873 98 D CB -0.263 40.581 40.800 0.073 0.000 0.925 98 D HN 0.586 nan 8.370 nan 0.000 0.524 99 G N 0.853 109.718 108.800 0.107 0.000 2.198 99 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 99 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 99 G C 1.014 175.987 174.900 0.121 0.000 1.025 99 G CA 0.574 45.742 45.100 0.114 0.000 0.769 99 G HN 0.492 nan 8.290 nan 0.000 0.507 100 A N -1.266 121.635 122.820 0.135 0.000 2.169 100 A HA 0.722 5.042 4.320 -0.000 0.000 0.210 100 A C 1.553 179.202 177.584 0.108 0.000 1.168 100 A CA 1.552 53.664 52.037 0.125 0.000 0.813 100 A CB 0.344 19.424 19.000 0.133 0.000 0.861 100 A HN 2.219 nan 8.150 nan 0.000 0.481 101 G N -1.952 106.912 108.800 0.108 0.000 2.340 101 G HA2 0.495 4.455 3.960 -0.000 0.000 0.299 101 G HA3 0.495 4.455 3.960 -0.000 0.000 0.299 101 G C -1.288 173.559 174.900 -0.088 0.000 1.291 101 G CA -0.050 44.932 45.100 -0.196 0.000 0.841 101 G HN 0.857 nan 8.290 nan 0.000 0.500 102 Y N -1.862 118.191 120.300 -0.413 0.000 2.597 102 Y HA 0.824 5.374 4.550 -0.000 0.000 0.340 102 Y C -0.870 174.853 175.900 -0.295 0.000 1.097 102 Y CA -1.480 56.530 58.100 -0.151 0.000 1.037 102 Y CB 1.015 39.472 38.460 -0.006 0.000 1.305 102 Y HN 0.649 nan 8.280 nan 0.000 0.463 103 H N 1.436 120.655 119.070 0.249 0.000 2.463 103 H HA 0.543 5.099 4.556 -0.000 0.000 0.332 103 H C -0.751 174.713 175.328 0.228 0.000 1.127 103 H CA -0.686 55.483 56.048 0.200 0.000 1.238 103 H CB 1.638 31.512 29.762 0.187 0.000 1.478 103 H HN 0.658 nan 8.280 nan 0.000 0.499 104 I N 4.575 125.319 120.570 0.289 0.000 2.278 104 I HA -0.018 4.152 4.170 -0.000 0.000 0.296 104 I C 0.726 176.997 176.117 0.258 0.000 1.121 104 I CA 0.166 61.608 61.300 0.235 0.000 1.267 104 I CB 0.398 38.490 38.000 0.153 0.000 1.447 104 I HN 0.566 nan 8.210 nan 0.000 0.509 105 L N 5.222 126.527 121.223 0.138 0.000 2.179 105 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 105 L C 0.317 177.226 176.870 0.064 0.000 1.096 105 L CA 0.791 55.586 54.840 -0.076 0.000 0.779 105 L CB -0.043 41.624 42.059 -0.653 0.000 0.922 105 L HN 0.601 nan 8.230 nan 0.000 0.443 106 W N -0.648 120.614 121.300 -0.063 0.000 3.217 106 W HA 0.493 5.153 4.660 -0.000 0.000 0.323 106 W C 0.166 176.714 176.519 0.047 0.000 1.216 106 W CA 0.212 57.467 57.345 -0.150 0.000 1.194 106 W CB 0.990 30.439 29.460 -0.018 0.000 1.397 106 W HN 0.136 nan 8.180 nan 0.000 0.537 107 G N 2.653 110.803 108.800 -1.083 0.000 2.645 107 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.239 107 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.239 107 G C 0.097 174.846 174.900 -0.251 0.000 1.331 107 G CA -0.130 44.370 45.100 -1.001 0.000 0.890 107 G HN 1.753 nan 8.290 nan 0.000 0.572 108 L N -0.747 120.307 121.223 -0.281 0.000 3.660 108 L HA -0.218 4.122 4.340 -0.000 0.000 0.440 108 L C 1.673 178.427 176.870 -0.193 0.000 1.262 108 L CA 0.900 55.611 54.840 -0.214 0.000 0.837 108 L CB -2.570 39.411 42.059 -0.129 0.000 1.689 108 L HN 1.483 nan 8.230 nan 0.000 0.890 109 T N -3.557 110.892 114.554 -0.175 0.000 2.748 109 T HA 0.107 4.457 4.350 -0.000 0.000 0.304 109 T C 1.113 175.766 174.700 -0.079 0.000 1.041 109 T CA 0.239 62.299 62.100 -0.067 0.000 1.033 109 T CB 1.250 70.146 68.868 0.047 0.000 0.995 109 T HN 0.533 nan 8.240 nan 0.000 0.536 110 N N 1.099 119.796 118.700 -0.005 0.000 2.714 110 N HA -0.243 4.497 4.740 -0.000 0.000 0.252 110 N C -0.573 174.905 175.510 -0.054 0.000 1.014 110 N CA 0.733 53.788 53.050 0.009 0.000 0.735 110 N CB -0.656 37.906 38.487 0.125 0.000 0.924 110 N HN 0.811 nan 8.380 nan 0.000 0.540 111 E N -4.175 115.973 120.200 -0.086 0.000 2.791 111 E HA -0.219 4.130 4.350 -0.000 0.000 0.271 111 E C 0.316 176.851 176.600 -0.108 0.000 1.044 111 E CA 1.216 57.562 56.400 -0.091 0.000 0.814 111 E CB -2.050 27.615 29.700 -0.059 0.000 1.400 111 E HN 0.697 nan 8.360 nan 0.000 0.423 112 A N 0.174 122.902 122.820 -0.154 0.000 2.366 112 A HA 0.596 4.916 4.320 -0.000 0.000 0.249 112 A C 0.837 178.350 177.584 -0.119 0.000 1.084 112 A CA 0.114 52.047 52.037 -0.172 0.000 0.794 112 A CB 0.818 19.649 19.000 -0.282 0.000 1.034 112 A HN 0.592 nan 8.150 nan 0.000 0.491 113 V N -2.043 117.813 119.914 -0.096 0.000 3.074 113 V HA 0.750 4.870 4.120 -0.000 0.000 0.314 113 V C -2.998 173.053 176.094 -0.071 0.000 1.117 113 V CA -2.740 59.526 62.300 -0.056 0.000 1.014 113 V CB 1.328 33.129 31.823 -0.037 0.000 1.057 113 V HN 0.684 nan 8.190 nan 0.000 0.438 114 P HA 0.116 nan 4.420 nan 0.000 0.269 114 P C 0.233 177.454 177.300 -0.131 0.000 1.217 114 P CA 0.316 63.325 63.100 -0.152 0.000 0.783 114 P CB 0.074 31.597 31.700 -0.296 0.000 0.898 115 T N 0.578 115.045 114.554 -0.144 0.000 2.872 115 T HA -0.072 4.278 4.350 -0.000 0.000 0.292 115 T C 1.426 176.086 174.700 -0.068 0.000 1.036 115 T CA 0.921 62.967 62.100 -0.090 0.000 1.136 115 T CB -0.236 68.554 68.868 -0.131 0.000 1.052 115 T HN 0.497 nan 8.240 nan 0.000 0.512 116 S N 3.121 118.822 115.700 0.002 0.000 2.547 116 S HA 0.002 4.472 4.470 -0.000 0.000 0.235 116 S C 1.073 175.708 174.600 0.058 0.000 0.980 116 S CA 0.378 58.592 58.200 0.022 0.000 0.941 116 S CB 0.057 63.285 63.200 0.047 0.000 0.763 116 S HN 0.800 nan 8.310 nan 0.000 0.532 117 E N 0.718 120.981 120.200 0.106 0.000 2.394 117 E HA 0.235 4.585 4.350 -0.000 0.000 0.191 117 E C 1.102 177.811 176.600 0.182 0.000 1.044 117 E CA -0.205 56.320 56.400 0.209 0.000 0.939 117 E CB 0.098 30.023 29.700 0.374 0.000 1.089 117 E HN 0.404 nan 8.360 nan 0.000 0.456 118 L N 1.745 122.951 121.223 -0.028 0.000 2.079 118 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 118 L C -0.936 175.872 176.870 -0.102 0.000 1.081 118 L CA 2.055 56.765 54.840 -0.217 0.000 0.752 118 L CB -0.978 40.817 42.059 -0.440 0.000 0.896 118 L HN 0.071 nan 8.230 nan 0.000 0.433 119 P HA -0.190 nan 4.420 nan 0.000 0.215 119 P C 1.579 178.916 177.300 0.061 0.000 1.157 119 P CA 2.081 65.195 63.100 0.024 0.000 0.868 119 P CB -0.196 31.507 31.700 0.004 0.000 0.788 120 A N -0.884 121.975 122.820 0.065 0.000 1.908 120 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 120 A C 2.227 179.822 177.584 0.018 0.000 1.181 120 A CA 1.600 53.622 52.037 -0.026 0.000 0.627 120 A CB -1.716 17.222 19.000 -0.103 0.000 0.818 120 A HN 0.246 nan 8.150 nan 0.000 0.445 121 H N -1.823 117.332 119.070 0.142 0.000 2.261 121 H HA -0.052 4.503 4.556 -0.000 0.000 0.301 121 H C 2.104 177.673 175.328 0.401 0.000 1.067 121 H CA 1.906 58.103 56.048 0.249 0.000 1.297 121 H CB -0.458 29.434 29.762 0.217 0.000 1.377 121 H HN 0.630 nan 8.280 nan 0.000 0.492 122 F N 0.818 120.876 119.950 0.180 0.000 2.186 122 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 122 F C 2.635 178.499 175.800 0.106 0.000 1.090 122 F CA 0.066 58.116 58.000 0.084 0.000 1.307 122 F CB -0.027 38.915 39.000 -0.097 0.000 1.019 122 F HN 0.022 nan 8.300 nan 0.000 0.489 123 L N -0.903 120.466 121.223 0.242 0.000 2.083 123 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 123 L C 2.450 179.375 176.870 0.091 0.000 1.083 123 L CA 0.994 55.910 54.840 0.127 0.000 0.752 123 L CB -0.715 41.382 42.059 0.063 0.000 0.899 123 L HN 0.024 nan 8.230 nan 0.000 0.433 124 S N -1.607 114.132 115.700 0.064 0.000 2.368 124 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 124 S C 1.897 176.515 174.600 0.031 0.000 1.029 124 S CA 0.696 58.892 58.200 -0.006 0.000 0.988 124 S CB -0.378 62.762 63.200 -0.101 0.000 0.838 124 S HN 0.440 nan 8.310 nan 0.000 0.462 125 H N 0.338 119.483 119.070 0.124 0.000 2.353 125 H HA -0.109 4.447 4.556 -0.000 0.000 0.298 125 H C 2.472 177.853 175.328 0.090 0.000 1.103 125 H CA 1.494 57.625 56.048 0.139 0.000 1.293 125 H CB -0.613 29.274 29.762 0.209 0.000 1.372 125 H HN 0.411 nan 8.280 nan 0.000 0.501 126 C N 1.084 120.503 119.300 0.198 0.000 2.413 126 C HA -0.091 4.369 4.460 -0.000 0.000 0.276 126 C C 2.684 177.721 174.990 0.078 0.000 1.236 126 C CA 0.678 59.765 59.018 0.116 0.000 1.735 126 C CB -0.403 27.391 27.740 0.090 0.000 2.031 126 C HN 0.568 nan 8.230 nan 0.000 0.474 127 E N 0.657 120.893 120.200 0.060 0.000 2.106 127 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 127 E C 2.359 178.978 176.600 0.031 0.000 0.984 127 E CA 0.878 57.298 56.400 0.032 0.000 0.806 127 E CB -0.412 29.295 29.700 0.012 0.000 0.750 127 E HN 0.552 nan 8.360 nan 0.000 0.458 128 R N 0.411 120.935 120.500 0.040 0.000 2.115 128 R HA 0.060 4.399 4.340 -0.000 0.000 0.226 128 R C 2.517 178.851 176.300 0.057 0.000 1.100 128 R CA 0.329 56.453 56.100 0.040 0.000 0.980 128 R CB -0.705 29.612 30.300 0.029 0.000 0.875 128 R HN 0.264 nan 8.270 nan 0.000 0.445 129 I N 1.186 121.803 120.570 0.078 0.000 2.163 129 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 129 I C 2.244 178.387 176.117 0.043 0.000 1.085 129 I CA 1.620 62.960 61.300 0.067 0.000 1.347 129 I CB -0.183 37.861 38.000 0.072 0.000 1.044 129 I HN 0.136 nan 8.210 nan 0.000 0.408 130 K N 0.597 121.019 120.400 0.038 0.000 2.057 130 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 130 K C 2.202 178.814 176.600 0.021 0.000 1.050 130 K CA 1.493 57.796 56.287 0.026 0.000 0.935 130 K CB -0.281 32.233 32.500 0.022 0.000 0.715 130 K HN 0.308 nan 8.250 nan 0.000 0.439 131 A N 1.095 123.927 122.820 0.020 0.000 2.015 131 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 131 A C 1.938 179.533 177.584 0.019 0.000 1.163 131 A CA 1.867 53.912 52.037 0.013 0.000 0.646 131 A CB -0.420 18.584 19.000 0.007 0.000 0.806 131 A HN 0.453 nan 8.150 nan 0.000 0.448 132 T N -5.057 109.513 114.554 0.027 0.000 3.145 132 T HA 0.256 4.606 4.350 -0.000 0.000 0.281 132 T C 0.174 174.891 174.700 0.027 0.000 1.003 132 T CA 0.237 62.355 62.100 0.029 0.000 0.901 132 T CB -0.587 68.304 68.868 0.038 0.000 1.112 132 T HN 0.349 nan 8.240 nan 0.000 0.535 133 N N 1.393 120.108 118.700 0.024 0.000 2.727 133 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 133 N C 1.063 176.586 175.510 0.022 0.000 1.048 133 N CA 1.266 54.329 53.050 0.020 0.000 0.714 133 N CB -1.527 36.970 38.487 0.017 0.000 0.959 133 N HN 1.026 nan 8.380 nan 0.000 0.544 134 G N -1.133 107.684 108.800 0.028 0.000 2.162 134 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.260 134 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.260 134 G C 0.860 175.780 174.900 0.033 0.000 0.976 134 G CA 0.911 46.028 45.100 0.028 0.000 0.655 134 G HN 0.600 nan 8.290 nan 0.000 0.533 135 K N -0.066 120.357 120.400 0.037 0.000 2.031 135 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 135 K C 0.432 177.066 176.600 0.058 0.000 1.049 135 K CA 0.933 57.244 56.287 0.040 0.000 0.939 135 K CB -0.056 32.467 32.500 0.037 0.000 0.717 135 K HN 0.356 nan 8.250 nan 0.000 0.438 136 D N 0.368 120.810 120.400 0.070 0.000 2.389 136 D HA 0.060 4.700 4.640 -0.000 0.000 0.247 136 D C 0.465 176.850 176.300 0.141 0.000 1.128 136 D CA 0.443 54.500 54.000 0.094 0.000 0.884 136 D CB 1.069 41.917 40.800 0.080 0.000 1.194 136 D HN 0.112 nan 8.370 nan 0.000 0.441 137 R N 0.536 121.141 120.500 0.175 0.000 2.541 137 R HA 0.219 4.559 4.340 -0.000 0.000 0.332 137 R C -0.733 175.806 176.300 0.397 0.000 0.951 137 R CA -0.107 56.134 56.100 0.236 0.000 1.136 137 R CB 1.126 31.512 30.300 0.142 0.000 1.449 137 R HN 0.150 nan 8.270 nan 0.000 0.531 138 V N 2.245 122.350 119.914 0.318 0.000 2.709 138 V HA 0.452 4.572 4.120 -0.000 0.000 0.308 138 V C -0.715 175.447 176.094 0.113 0.000 1.062 138 V CA -0.797 61.694 62.300 0.317 0.000 0.901 138 V CB 2.723 34.686 31.823 0.234 0.000 1.003 138 V HN 0.028 nan 8.190 nan 0.000 0.425 139 I N 4.965 125.604 120.570 0.115 0.000 2.436 139 I HA 0.547 4.717 4.170 -0.000 0.000 0.289 139 I C -0.374 175.828 176.117 0.143 0.000 1.010 139 I CA -0.401 60.893 61.300 -0.010 0.000 1.098 139 I CB 1.733 39.614 38.000 -0.197 0.000 1.266 139 I HN 0.676 nan 8.210 nan 0.000 0.434 140 M N 6.608 126.211 119.600 0.005 0.000 2.326 140 M HA 0.419 4.899 4.480 -0.000 0.000 0.306 140 M C -1.686 174.414 176.300 -0.333 0.000 1.054 140 M CA -0.487 54.815 55.300 0.002 0.000 0.922 140 M CB 2.111 34.746 32.600 0.059 0.000 1.632 140 M HN 0.659 nan 8.290 nan 0.000 0.436 141 H N 4.731 123.470 119.070 -0.551 0.000 2.495 141 H HA 0.761 5.317 4.556 -0.000 0.000 0.348 141 H C -1.385 173.664 175.328 -0.465 0.000 1.113 141 H CA -0.510 54.950 56.048 -0.979 0.000 1.195 141 H CB 1.330 30.173 29.762 -1.533 0.000 1.521 141 H HN 0.968 nan 8.280 nan 0.000 0.509 142 C N 2.813 121.569 119.300 -0.907 0.000 3.332 142 C HA 0.443 4.903 4.460 -0.000 0.000 0.329 142 C C -0.610 174.057 174.990 -0.539 0.000 1.434 142 C CA -0.953 57.621 59.018 -0.741 0.000 1.314 142 C CB 1.082 28.648 27.740 -0.291 0.000 1.664 142 C HN 1.028 nan 8.230 nan 0.000 0.457 143 H N 1.058 119.897 119.070 -0.385 0.000 2.508 143 H HA 0.515 5.071 4.556 -0.000 0.000 0.224 143 H C 0.692 175.905 175.328 -0.191 0.000 1.723 143 H CA 0.012 55.942 56.048 -0.196 0.000 1.251 143 H CB 0.376 30.100 29.762 -0.063 0.000 1.627 143 H HN 0.922 nan 8.280 nan 0.000 0.543 144 A N 1.818 124.447 122.820 -0.319 0.000 2.484 144 A HA 0.025 4.345 4.320 -0.000 0.000 0.268 144 A C 1.488 178.951 177.584 -0.202 0.000 1.114 144 A CA -0.284 51.377 52.037 -0.626 0.000 0.780 144 A CB 0.091 18.552 19.000 -0.898 0.000 1.061 144 A HN 0.627 nan 8.150 nan 0.000 0.505 145 T N 2.506 117.047 114.554 -0.020 0.000 2.652 145 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 145 T C 1.768 176.514 174.700 0.076 0.000 1.039 145 T CA 1.947 64.097 62.100 0.084 0.000 1.153 145 T CB -0.260 68.695 68.868 0.145 0.000 0.863 145 T HN 0.763 nan 8.240 nan 0.000 0.428 146 N N 1.068 119.806 118.700 0.063 0.000 2.216 146 N HA 0.075 4.815 4.740 -0.000 0.000 0.183 146 N C 2.022 177.592 175.510 0.099 0.000 1.017 146 N CA 0.686 53.784 53.050 0.080 0.000 0.861 146 N CB -0.334 38.193 38.487 0.067 0.000 0.986 146 N HN 0.312 nan 8.380 nan 0.000 0.428 147 L N 1.184 122.433 121.223 0.043 0.000 2.042 147 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 147 L C 2.271 179.224 176.870 0.138 0.000 1.076 147 L CA 1.042 55.929 54.840 0.079 0.000 0.749 147 L CB -0.412 41.605 42.059 -0.071 0.000 0.893 147 L HN 0.093 nan 8.230 nan 0.000 0.432 148 I N -0.337 120.301 120.570 0.113 0.000 2.127 148 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 148 I C 2.807 179.153 176.117 0.382 0.000 1.075 148 I CA 1.315 62.742 61.300 0.212 0.000 1.334 148 I CB -0.544 37.582 38.000 0.210 0.000 1.040 148 I HN 0.214 nan 8.210 nan 0.000 0.405 149 A N 0.845 123.853 122.820 0.314 0.000 1.908 149 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 149 A C 2.303 180.129 177.584 0.404 0.000 1.181 149 A CA 1.565 53.806 52.037 0.340 0.000 0.627 149 A CB -0.978 18.127 19.000 0.175 0.000 0.818 149 A HN 0.427 nan 8.150 nan 0.000 0.445 150 L N 0.059 121.479 121.223 0.329 0.000 2.191 150 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 150 L C 2.812 179.903 176.870 0.368 0.000 1.103 150 L CA 1.632 56.654 54.840 0.304 0.000 0.769 150 L CB -0.794 41.414 42.059 0.249 0.000 0.908 150 L HN 0.684 nan 8.230 nan 0.000 0.438 151 T N -4.148 110.645 114.554 0.398 0.000 3.051 151 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 151 T C 1.373 176.160 174.700 0.146 0.000 1.127 151 T CA 0.789 63.014 62.100 0.208 0.000 1.107 151 T CB -0.377 68.399 68.868 -0.153 0.000 0.898 151 T HN 0.298 nan 8.240 nan 0.000 0.517 152 Y N 1.103 121.597 120.300 0.323 0.000 2.500 152 Y HA 0.326 4.876 4.550 -0.000 0.000 0.270 152 Y C 2.419 178.415 175.900 0.160 0.000 1.134 152 Y CA 0.095 58.376 58.100 0.303 0.000 1.293 152 Y CB 0.339 38.919 38.460 0.201 0.000 1.063 152 Y HN 0.341 nan 8.280 nan 0.000 0.534 153 V N -4.189 115.869 119.914 0.240 0.000 3.539 153 V HA 0.314 4.434 4.120 -0.000 0.000 0.262 153 V C 0.274 176.353 176.094 -0.025 0.000 1.381 153 V CA -0.192 62.160 62.300 0.087 0.000 1.060 153 V CB -0.077 31.774 31.823 0.047 0.000 0.842 153 V HN -0.016 nan 8.190 nan 0.000 0.445 154 L N 1.682 122.889 121.223 -0.027 0.000 2.360 154 L HA 0.508 4.848 4.340 -0.000 0.000 0.271 154 L C 0.388 177.259 176.870 0.001 0.000 1.057 154 L CA -0.382 54.381 54.840 -0.128 0.000 0.803 154 L CB 1.575 43.389 42.059 -0.407 0.000 1.207 154 L HN 0.266 nan 8.230 nan 0.000 0.445 155 E N 1.587 121.777 120.200 -0.016 0.000 2.417 155 E HA -0.065 4.285 4.350 -0.000 0.000 0.261 155 E C -0.326 176.352 176.600 0.131 0.000 1.000 155 E CA 0.051 56.475 56.400 0.039 0.000 0.919 155 E CB 0.287 29.993 29.700 0.009 0.000 0.955 155 E HN 0.474 nan 8.360 nan 0.000 0.455 156 N N 4.465 123.229 118.700 0.107 0.000 3.050 156 N HA 0.034 4.774 4.740 -0.000 0.000 0.289 156 N C -1.308 174.218 175.510 0.027 0.000 1.209 156 N CA -0.068 53.033 53.050 0.086 0.000 1.154 156 N CB 0.279 38.732 38.487 -0.056 0.000 1.444 156 N HN 0.387 nan 8.380 nan 0.000 0.529 157 D N -0.914 119.535 120.400 0.081 0.000 2.896 157 D HA 0.205 4.845 4.640 -0.000 0.000 0.241 157 D C 0.834 177.143 176.300 0.015 0.000 1.188 157 D CA -0.610 53.402 54.000 0.021 0.000 0.879 157 D CB 1.382 42.194 40.800 0.021 0.000 1.553 157 D HN -0.082 nan 8.370 nan 0.000 0.515 158 T N 1.949 116.471 114.554 -0.054 0.000 2.635 158 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 158 T C 1.855 176.502 174.700 -0.088 0.000 1.040 158 T CA 1.854 63.887 62.100 -0.112 0.000 1.156 158 T CB -0.328 68.457 68.868 -0.138 0.000 0.863 158 T HN 0.574 nan 8.240 nan 0.000 0.430 159 A N 1.393 124.179 122.820 -0.056 0.000 1.858 159 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 159 A C 2.710 180.242 177.584 -0.087 0.000 1.190 159 A CA 2.096 54.088 52.037 -0.075 0.000 0.617 159 A CB -1.116 17.866 19.000 -0.030 0.000 0.827 159 A HN 0.512 nan 8.150 nan 0.000 0.443 160 V N -4.070 115.824 119.914 -0.034 0.000 2.427 160 V HA -0.126 3.994 4.120 -0.000 0.000 0.248 160 V C 2.236 178.302 176.094 -0.046 0.000 1.051 160 V CA 2.012 64.290 62.300 -0.037 0.000 1.048 160 V CB -1.063 30.745 31.823 -0.025 0.000 0.666 160 V HN 0.324 nan 8.190 nan 0.000 0.456 161 F N 1.960 121.838 119.950 -0.120 0.000 2.163 161 F HA -0.028 4.499 4.527 -0.000 0.000 0.297 161 F C 2.609 178.308 175.800 -0.168 0.000 1.094 161 F CA 2.218 60.150 58.000 -0.114 0.000 1.290 161 F CB -0.601 38.323 39.000 -0.127 0.000 1.017 161 F HN 0.114 nan 8.300 nan 0.000 0.483 162 T N -0.260 114.259 114.554 -0.059 0.000 2.684 162 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 162 T C 2.014 176.352 174.700 -0.604 0.000 1.036 162 T CA 1.721 63.596 62.100 -0.375 0.000 1.148 162 T CB -0.282 68.236 68.868 -0.582 0.000 0.863 162 T HN 0.007 nan 8.240 nan 0.000 0.436 163 R N 1.240 121.477 120.500 -0.438 0.000 2.091 163 R HA -0.051 4.289 4.340 -0.000 0.000 0.238 163 R C 2.441 178.735 176.300 -0.010 0.000 1.136 163 R CA 1.510 57.486 56.100 -0.208 0.000 0.959 163 R CB -0.672 29.582 30.300 -0.077 0.000 0.856 163 R HN 0.291 nan 8.270 nan 0.000 0.437 164 Q N 0.223 120.000 119.800 -0.038 0.000 2.084 164 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 164 Q C 2.288 178.325 176.000 0.062 0.000 0.978 164 Q CA 1.554 57.364 55.803 0.013 0.000 0.844 164 Q CB -0.308 28.400 28.738 -0.050 0.000 0.898 164 Q HN 0.401 nan 8.270 nan 0.000 0.426 165 L N -1.068 120.204 121.223 0.083 0.000 2.083 165 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 165 L C 2.303 179.357 176.870 0.307 0.000 1.083 165 L CA 0.814 55.785 54.840 0.218 0.000 0.752 165 L CB -0.490 41.773 42.059 0.340 0.000 0.899 165 L HN 0.281 nan 8.230 nan 0.000 0.433 166 W N 0.906 122.265 121.300 0.098 0.000 2.338 166 W HA -0.165 4.495 4.660 -0.000 0.000 0.304 166 W C 2.504 179.007 176.519 -0.027 0.000 1.212 166 W CA 0.911 58.235 57.345 -0.036 0.000 1.264 166 W CB -0.769 28.671 29.460 -0.034 0.000 1.142 166 W HN 0.271 nan 8.180 nan 0.000 0.512 167 E N -1.216 119.128 120.200 0.240 0.000 2.204 167 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 167 E C 2.331 178.976 176.600 0.075 0.000 0.989 167 E CA 1.053 57.532 56.400 0.132 0.000 0.824 167 E CB -0.572 29.193 29.700 0.108 0.000 0.756 167 E HN 0.208 nan 8.360 nan 0.000 0.477 168 G N -0.105 108.739 108.800 0.074 0.000 2.920 168 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.208 168 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.208 168 G C 0.202 175.123 174.900 0.034 0.000 1.159 168 G CA 0.011 45.127 45.100 0.027 0.000 0.784 168 G HN 0.011 nan 8.290 nan 0.000 0.535 169 S N -1.915 113.813 115.700 0.046 0.000 2.570 169 S HA 0.254 4.724 4.470 -0.000 0.000 0.286 169 S C 0.732 175.326 174.600 -0.010 0.000 1.143 169 S CA -0.575 57.638 58.200 0.022 0.000 0.921 169 S CB 1.317 64.540 63.200 0.037 0.000 1.108 169 S HN 0.038 nan 8.310 nan 0.000 0.456 170 T N 2.295 116.833 114.554 -0.027 0.000 2.759 170 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 170 T C 1.897 176.519 174.700 -0.129 0.000 1.042 170 T CA 1.995 64.059 62.100 -0.059 0.000 1.140 170 T CB -0.264 68.581 68.868 -0.038 0.000 0.864 170 T HN 0.837 nan 8.240 nan 0.000 0.455 171 E N 0.404 120.524 120.200 -0.133 0.000 2.333 171 E HA -0.117 4.233 4.350 -0.000 0.000 0.198 171 E C 2.114 178.544 176.600 -0.284 0.000 1.007 171 E CA 0.955 57.229 56.400 -0.209 0.000 0.845 171 E CB -0.801 28.813 29.700 -0.143 0.000 0.766 171 E HN 0.476 nan 8.360 nan 0.000 0.507 172 C N 1.425 120.557 119.300 -0.279 0.000 2.413 172 C HA -0.114 4.346 4.460 -0.000 0.000 0.276 172 C C 2.511 177.011 174.990 -0.817 0.000 1.248 172 C CA 0.553 59.237 59.018 -0.555 0.000 1.742 172 C CB -1.119 26.418 27.740 -0.338 0.000 2.017 172 C HN 0.573 nan 8.230 nan 0.000 0.481 173 L N 1.071 121.864 121.223 -0.717 0.000 2.079 173 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 173 L C 2.307 178.828 176.870 -0.582 0.000 1.081 173 L CA 2.139 56.359 54.840 -1.032 0.000 0.752 173 L CB -0.848 40.582 42.059 -1.048 0.000 0.896 173 L HN 0.257 nan 8.230 nan 0.000 0.433 174 V N -0.878 118.767 119.914 -0.449 0.000 2.488 174 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 174 V C 2.649 178.613 176.094 -0.217 0.000 1.046 174 V CA 1.107 63.208 62.300 -0.332 0.000 1.053 174 V CB -0.091 31.431 31.823 -0.502 0.000 0.679 174 V HN 0.255 nan 8.190 nan 0.000 0.458 175 V N 0.142 119.922 119.914 -0.223 0.000 2.453 175 V HA -0.064 4.056 4.120 -0.000 0.000 0.247 175 V C 1.091 177.276 176.094 0.152 0.000 1.048 175 V CA 1.575 63.856 62.300 -0.032 0.000 1.049 175 V CB -0.564 31.284 31.823 0.042 0.000 0.672 175 V HN 0.728 nan 8.190 nan 0.000 0.457 176 F N -1.253 118.758 119.950 0.102 0.000 2.646 176 F HA 0.542 5.069 4.527 -0.000 0.000 0.336 176 F C -1.966 174.021 175.800 0.313 0.000 1.437 176 F CA -2.595 55.514 58.000 0.182 0.000 1.142 176 F CB 0.122 39.230 39.000 0.180 0.000 1.530 176 F HN -0.073 nan 8.300 nan 0.000 0.591 177 P HA -0.150 nan 4.420 nan 0.000 0.220 177 P C 0.489 178.047 177.300 0.431 0.000 1.148 177 P CA 1.348 64.572 63.100 0.206 0.000 0.803 177 P CB 0.385 32.112 31.700 0.045 0.000 0.782 178 D N -0.317 120.304 120.400 0.369 0.000 2.363 178 D HA 0.106 4.746 4.640 -0.000 0.000 0.220 178 D C 1.481 178.070 176.300 0.481 0.000 0.994 178 D CA 1.091 55.299 54.000 0.346 0.000 0.890 178 D CB -0.069 40.859 40.800 0.214 0.000 0.906 178 D HN 0.204 nan 8.370 nan 0.000 0.530 179 G N 0.018 109.147 108.800 0.549 0.000 2.681 179 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 179 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 179 G C -0.569 174.399 174.900 0.114 0.000 1.353 179 G CA -0.372 44.937 45.100 0.348 0.000 0.872 179 G HN 0.157 nan 8.290 nan 0.000 0.557 180 V N 1.228 121.031 119.914 -0.186 0.000 2.407 180 V HA 0.677 4.797 4.120 -0.000 0.000 0.291 180 V C 1.079 176.823 176.094 -0.584 0.000 1.018 180 V CA 0.115 62.196 62.300 -0.366 0.000 0.842 180 V CB 1.173 32.791 31.823 -0.341 0.000 0.996 180 V HN 1.707 nan 8.190 nan 0.000 0.426 181 G N 5.652 113.990 108.800 -0.770 0.000 2.380 181 G HA2 0.554 4.514 3.960 -0.000 0.000 0.262 181 G HA3 0.554 4.514 3.960 -0.000 0.000 0.262 181 G C -0.473 174.207 174.900 -0.365 0.000 1.243 181 G CA -0.300 44.398 45.100 -0.670 0.000 0.865 181 G HN 0.492 nan 8.290 nan 0.000 0.513 182 I N 2.963 123.356 120.570 -0.295 0.000 2.362 182 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 182 I C 0.317 176.327 176.117 -0.178 0.000 0.994 182 I CA -0.597 60.540 61.300 -0.272 0.000 1.158 182 I CB 1.236 39.047 38.000 -0.314 0.000 1.315 182 I HN 0.240 nan 8.210 nan 0.000 0.451 183 L N 7.286 128.416 121.223 -0.155 0.000 2.439 183 L HA 0.444 4.784 4.340 -0.000 0.000 0.259 183 L C -1.826 174.946 176.870 -0.164 0.000 1.129 183 L CA -1.554 53.197 54.840 -0.148 0.000 0.803 183 L CB 0.792 42.747 42.059 -0.173 0.000 1.161 183 L HN 0.366 nan 8.230 nan 0.000 0.462 184 P HA -0.082 nan 4.420 nan 0.000 0.274 184 P C -0.968 176.265 177.300 -0.112 0.000 1.246 184 P CA -0.531 62.515 63.100 -0.090 0.000 0.795 184 P CB 0.386 32.061 31.700 -0.042 0.000 1.006 185 W N 2.517 123.702 121.300 -0.191 0.000 2.257 185 W HA 0.163 4.823 4.660 0.000 0.000 0.337 185 W C -0.453 175.969 176.519 -0.163 0.000 1.321 185 W CA 0.728 57.982 57.345 -0.151 0.000 1.267 185 W CB 0.021 29.507 29.460 0.043 0.000 1.187 185 W HN 0.221 nan 8.180 nan 0.000 0.565 186 M N 5.097 124.035 119.600 -1.103 0.000 2.575 186 M HA 0.248 4.728 4.480 -0.000 0.000 0.284 186 M C -0.789 174.544 176.300 -1.611 0.000 1.253 186 M CA -1.320 53.358 55.300 -1.036 0.000 0.861 186 M CB 1.758 33.920 32.600 -0.729 0.000 1.733 186 M HN -0.082 nan 8.290 nan 0.000 0.462 187 V N 2.971 122.302 119.914 -0.971 0.000 2.485 187 V HA 0.135 4.255 4.120 -0.000 0.000 0.287 187 V C -2.096 173.690 176.094 -0.513 0.000 1.022 187 V CA -0.921 60.997 62.300 -0.637 0.000 1.067 187 V CB -0.126 31.573 31.823 -0.205 0.000 0.967 187 V HN 0.587 nan 8.190 nan 0.000 0.479 188 P HA 0.259 nan 4.420 nan 0.000 0.270 188 P C 0.819 178.063 177.300 -0.094 0.000 1.223 188 P CA 0.773 63.750 63.100 -0.204 0.000 0.785 188 P CB 0.556 32.309 31.700 0.088 0.000 0.923 189 G N -0.181 108.603 108.800 -0.026 0.000 2.176 189 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.252 189 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.252 189 G C 0.176 175.057 174.900 -0.032 0.000 1.024 189 G CA 0.388 45.499 45.100 0.019 0.000 0.755 189 G HN 0.865 nan 8.290 nan 0.000 0.507 190 T N -3.390 111.109 114.554 -0.091 0.000 2.940 190 T HA 0.618 4.968 4.350 -0.000 0.000 0.288 190 T C 0.947 175.594 174.700 -0.088 0.000 1.033 190 T CA 0.102 62.145 62.100 -0.094 0.000 1.033 190 T CB 1.944 70.730 68.868 -0.136 0.000 1.079 190 T HN -0.121 nan 8.240 nan 0.000 0.496 191 D N 1.067 121.427 120.400 -0.067 0.000 2.133 191 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 191 D C 2.300 178.549 176.300 -0.085 0.000 0.997 191 D CA 1.799 55.764 54.000 -0.057 0.000 0.840 191 D CB -0.671 40.104 40.800 -0.042 0.000 0.947 191 D HN 0.747 nan 8.370 nan 0.000 0.452 192 A N 1.140 123.893 122.820 -0.111 0.000 1.858 192 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 192 A C 2.368 179.833 177.584 -0.198 0.000 1.190 192 A CA 1.013 52.968 52.037 -0.138 0.000 0.617 192 A CB -0.862 18.053 19.000 -0.142 0.000 0.827 192 A HN 0.253 nan 8.150 nan 0.000 0.443 193 I N -0.562 119.840 120.570 -0.280 0.000 2.394 193 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 193 I C 2.359 178.314 176.117 -0.270 0.000 1.136 193 I CA 1.216 62.261 61.300 -0.424 0.000 1.425 193 I CB -0.341 37.220 38.000 -0.731 0.000 1.079 193 I HN 0.368 nan 8.210 nan 0.000 0.425 194 G N -0.367 108.335 108.800 -0.163 0.000 2.421 194 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 194 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 194 G C 1.540 176.380 174.900 -0.100 0.000 1.171 194 G CA 0.558 45.599 45.100 -0.099 0.000 0.775 194 G HN 0.422 nan 8.290 nan 0.000 0.543 195 Q N -0.197 119.549 119.800 -0.090 0.000 2.187 195 Q HA 0.170 4.510 4.340 -0.000 0.000 0.199 195 Q C 2.989 178.939 176.000 -0.084 0.000 0.957 195 Q CA 0.818 56.579 55.803 -0.070 0.000 0.857 195 Q CB -0.151 28.555 28.738 -0.053 0.000 0.929 195 Q HN 0.465 nan 8.270 nan 0.000 0.453 196 A N 0.221 122.973 122.820 -0.115 0.000 1.908 196 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 196 A C 2.175 179.698 177.584 -0.102 0.000 1.181 196 A CA 1.965 53.932 52.037 -0.117 0.000 0.627 196 A CB -0.861 18.038 19.000 -0.168 0.000 0.818 196 A HN 0.319 nan 8.150 nan 0.000 0.445 197 T N 0.201 114.683 114.554 -0.120 0.000 2.777 197 T HA 0.014 4.364 4.350 -0.000 0.000 0.266 197 T C 2.231 176.853 174.700 -0.129 0.000 1.040 197 T CA 1.523 63.542 62.100 -0.134 0.000 1.141 197 T CB -0.446 68.258 68.868 -0.274 0.000 0.868 197 T HN 0.600 nan 8.240 nan 0.000 0.444 198 A N 1.483 124.237 122.820 -0.110 0.000 1.933 198 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 198 A C 2.387 179.946 177.584 -0.042 0.000 1.175 198 A CA 1.131 53.128 52.037 -0.067 0.000 0.628 198 A CB -0.476 18.501 19.000 -0.038 0.000 0.814 198 A HN 0.351 nan 8.150 nan 0.000 0.444 199 Q N -0.250 119.525 119.800 -0.042 0.000 2.050 199 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 199 Q C 1.869 177.859 176.000 -0.015 0.000 0.980 199 Q CA 1.397 57.183 55.803 -0.029 0.000 0.840 199 Q CB -0.394 28.324 28.738 -0.032 0.000 0.898 199 Q HN 0.671 nan 8.270 nan 0.000 0.424 200 E N 0.091 120.289 120.200 -0.004 0.000 2.153 200 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 200 E C 1.862 178.507 176.600 0.075 0.000 0.988 200 E CA 0.593 57.034 56.400 0.069 0.000 0.811 200 E CB -0.042 29.690 29.700 0.053 0.000 0.746 200 E HN 0.315 nan 8.360 nan 0.000 0.466 201 M N 0.591 120.195 119.600 0.006 0.000 2.549 201 M HA -0.112 4.368 4.480 -0.000 0.000 0.260 201 M C 1.837 178.125 176.300 -0.020 0.000 1.076 201 M CA 1.074 56.372 55.300 -0.004 0.000 1.090 201 M CB -0.594 31.986 32.600 -0.033 0.000 1.418 201 M HN 0.118 nan 8.290 nan 0.000 0.486 202 Q N 0.162 119.941 119.800 -0.034 0.000 2.224 202 Q HA -0.147 4.193 4.340 -0.000 0.000 0.203 202 Q C 1.332 177.271 176.000 -0.100 0.000 0.970 202 Q CA 1.127 56.901 55.803 -0.049 0.000 0.865 202 Q CB 0.051 28.764 28.738 -0.042 0.000 0.922 202 Q HN 0.551 nan 8.270 nan 0.000 0.445 203 K N -1.112 119.168 120.400 -0.200 0.000 2.412 203 K HA 0.182 4.502 4.320 -0.000 0.000 0.202 203 K C -0.381 175.836 176.600 -0.639 0.000 1.102 203 K CA 0.139 56.160 56.287 -0.442 0.000 1.027 203 K CB 0.873 32.977 32.500 -0.659 0.000 0.931 203 K HN 0.164 nan 8.250 nan 0.000 0.557 204 H N -1.368 117.707 119.070 0.008 0.000 3.012 204 H HA 0.112 4.668 4.556 -0.000 0.000 0.367 204 H C 0.226 175.552 175.328 -0.003 0.000 1.211 204 H CA -0.684 55.371 56.048 0.012 0.000 1.139 204 H CB 1.911 31.662 29.762 -0.019 0.000 1.838 204 H HN -0.051 nan 8.280 nan 0.000 0.550 205 S N 0.989 116.771 115.700 0.136 0.000 2.517 205 S HA 0.239 4.709 4.470 -0.000 0.000 0.214 205 S C 0.184 174.781 174.600 -0.006 0.000 0.991 205 S CA -0.083 58.153 58.200 0.060 0.000 0.906 205 S CB 0.240 63.485 63.200 0.075 0.000 0.789 205 S HN 0.336 nan 8.310 nan 0.000 0.513 206 L N 1.809 123.007 121.223 -0.043 0.000 2.365 206 L HA 0.705 5.045 4.340 -0.000 0.000 0.273 206 L C -1.326 175.443 176.870 -0.167 0.000 1.000 206 L CA -0.865 53.878 54.840 -0.162 0.000 0.819 206 L CB 2.350 44.213 42.059 -0.328 0.000 1.284 206 L HN -0.027 nan 8.230 nan 0.000 0.418 207 V N 4.001 123.809 119.914 -0.176 0.000 2.638 207 V HA 0.466 4.586 4.120 -0.000 0.000 0.306 207 V C -0.299 175.663 176.094 -0.221 0.000 1.052 207 V CA -0.518 61.670 62.300 -0.186 0.000 0.885 207 V CB 2.295 34.037 31.823 -0.135 0.000 0.999 207 V HN 0.519 nan 8.190 nan 0.000 0.424 208 L N 3.138 124.217 121.223 -0.240 0.000 2.322 208 L HA 0.522 4.862 4.340 -0.000 0.000 0.279 208 L C -1.198 175.671 176.870 -0.001 0.000 1.036 208 L CA -0.383 54.314 54.840 -0.238 0.000 0.807 208 L CB 1.840 43.618 42.059 -0.468 0.000 1.226 208 L HN 0.605 nan 8.230 nan 0.000 0.433 209 W N 3.744 124.888 121.300 -0.260 0.000 2.282 209 W HA 0.389 5.049 4.660 -0.000 0.000 0.322 209 W C -2.146 174.226 176.519 -0.244 0.000 1.011 209 W CA -3.103 54.081 57.345 -0.268 0.000 1.392 209 W CB 0.309 29.588 29.460 -0.301 0.000 1.215 209 W HN 0.159 nan 8.180 nan 0.000 0.394 210 P HA -0.062 nan 4.420 nan 0.000 0.265 210 P C -0.055 177.024 177.300 -0.368 0.000 1.187 210 P CA 0.642 63.401 63.100 -0.570 0.000 0.766 210 P CB 0.123 31.238 31.700 -0.975 0.000 0.820 211 F N -1.541 118.388 119.950 -0.034 0.000 3.034 211 F HA -0.304 4.223 4.527 -0.000 0.000 0.286 211 F C 1.025 176.975 175.800 0.249 0.000 0.804 211 F CA 0.988 58.988 58.000 -0.001 0.000 1.161 211 F CB -2.227 36.757 39.000 -0.027 0.000 1.317 211 F HN 0.622 nan 8.300 nan 0.000 0.453 212 H N -1.759 117.432 119.070 0.202 0.000 2.039 212 H HA 0.542 5.098 4.556 -0.000 0.000 0.141 212 H C 1.191 176.542 175.328 0.038 0.000 1.103 212 H CA 0.376 56.509 56.048 0.141 0.000 1.115 212 H CB 1.151 31.084 29.762 0.284 0.000 0.802 212 H HN 0.242 nan 8.280 nan 0.000 0.282 213 G N 0.842 109.806 108.800 0.272 0.000 2.392 213 G HA2 0.339 4.299 3.960 -0.000 0.000 0.260 213 G HA3 0.339 4.299 3.960 -0.000 0.000 0.260 213 G C -1.987 172.860 174.900 -0.087 0.000 1.226 213 G CA 0.062 45.211 45.100 0.081 0.000 0.913 213 G HN 0.405 nan 8.290 nan 0.000 0.483 214 V N -0.458 119.329 119.914 -0.212 0.000 2.962 214 V HA 0.884 5.004 4.120 -0.000 0.000 0.313 214 V C -1.595 174.308 176.094 -0.318 0.000 1.099 214 V CA -0.949 61.178 62.300 -0.287 0.000 0.971 214 V CB 1.861 33.475 31.823 -0.349 0.000 1.028 214 V HN 0.679 nan 8.190 nan 0.000 0.430 215 F N 2.799 122.468 119.950 -0.468 0.000 2.532 215 F HA 0.883 5.410 4.527 -0.000 0.000 0.321 215 F C 0.649 176.267 175.800 -0.304 0.000 1.089 215 F CA -0.125 57.629 58.000 -0.410 0.000 0.926 215 F CB 2.435 41.118 39.000 -0.528 0.000 1.168 215 F HN 0.669 nan 8.300 nan 0.000 0.459 216 G N 0.582 109.317 108.800 -0.109 0.000 2.563 216 G HA2 0.546 4.506 3.960 -0.000 0.000 0.302 216 G HA3 0.546 4.506 3.960 -0.000 0.000 0.302 216 G C -1.750 173.128 174.900 -0.037 0.000 1.301 216 G CA -0.767 44.282 45.100 -0.084 0.000 0.965 216 G HN 0.611 nan 8.290 nan 0.000 0.480 217 S N -0.927 114.764 115.700 -0.015 0.000 2.542 217 S HA 0.929 5.399 4.470 -0.000 0.000 0.293 217 S C 0.039 174.662 174.600 0.038 0.000 1.089 217 S CA 0.203 58.403 58.200 -0.001 0.000 0.961 217 S CB 1.669 64.859 63.200 -0.018 0.000 1.062 217 S HN 1.801 nan 8.310 nan 0.000 0.483 218 G N 2.568 111.407 108.800 0.064 0.000 2.495 218 G HA2 0.506 4.466 3.960 -0.000 0.000 0.294 218 G HA3 0.506 4.466 3.960 -0.000 0.000 0.294 218 G C -3.012 171.948 174.900 0.101 0.000 1.397 218 G CA -0.852 44.297 45.100 0.083 0.000 0.790 218 G HN 0.415 nan 8.290 nan 0.000 0.486 219 P HA 0.119 nan 4.420 nan 0.000 0.222 219 P C 0.900 178.263 177.300 0.106 0.000 1.153 219 P CA 1.440 64.594 63.100 0.089 0.000 0.798 219 P CB 0.258 31.996 31.700 0.064 0.000 0.796 220 T N -5.091 109.533 114.554 0.117 0.000 2.883 220 T HA 0.404 4.754 4.350 -0.000 0.000 0.296 220 T C 0.910 175.710 174.700 0.168 0.000 1.117 220 T CA -0.833 61.349 62.100 0.137 0.000 1.006 220 T CB 0.730 69.656 68.868 0.096 0.000 1.191 220 T HN -0.232 nan 8.240 nan 0.000 0.508 221 L N 0.388 121.728 121.223 0.196 0.000 1.990 221 L HA -0.104 4.236 4.340 -0.000 0.000 0.213 221 L C 2.370 179.364 176.870 0.206 0.000 1.072 221 L CA 1.747 56.711 54.840 0.206 0.000 0.755 221 L CB -0.543 41.634 42.059 0.198 0.000 0.889 221 L HN 0.718 nan 8.230 nan 0.000 0.432 222 D N -0.177 120.317 120.400 0.156 0.000 2.117 222 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 222 D C 2.173 178.588 176.300 0.191 0.000 0.987 222 D CA 1.168 55.256 54.000 0.147 0.000 0.829 222 D CB -0.048 40.801 40.800 0.082 0.000 0.961 222 D HN 0.398 nan 8.370 nan 0.000 0.460 223 E N -0.332 119.959 120.200 0.152 0.000 2.150 223 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 223 E C 1.915 178.609 176.600 0.156 0.000 0.985 223 E CA 1.093 57.577 56.400 0.140 0.000 0.814 223 E CB 0.070 29.833 29.700 0.105 0.000 0.752 223 E HN 0.213 nan 8.360 nan 0.000 0.466 224 T N 0.677 115.334 114.554 0.171 0.000 2.809 224 T HA -0.099 4.250 4.350 -0.000 0.000 0.260 224 T C 1.506 176.306 174.700 0.167 0.000 1.039 224 T CA 0.623 62.809 62.100 0.144 0.000 1.141 224 T CB -0.372 68.581 68.868 0.140 0.000 0.869 224 T HN 0.152 nan 8.240 nan 0.000 0.437 225 F N 2.190 122.209 119.950 0.114 0.000 2.095 225 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 225 F C 2.455 178.352 175.800 0.161 0.000 1.104 225 F CA 1.555 59.649 58.000 0.158 0.000 1.232 225 F CB -0.660 38.438 39.000 0.163 0.000 0.987 225 F HN 0.202 nan 8.300 nan 0.000 0.475 226 G N 0.233 109.277 108.800 0.408 0.000 2.432 226 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 226 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 226 G C 1.533 176.532 174.900 0.166 0.000 1.135 226 G CA 0.931 46.207 45.100 0.293 0.000 0.767 226 G HN 0.436 nan 8.290 nan 0.000 0.550 227 L N 0.683 121.980 121.223 0.123 0.000 1.994 227 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 227 L C 2.665 179.526 176.870 -0.016 0.000 1.071 227 L CA 1.522 56.415 54.840 0.088 0.000 0.745 227 L CB -0.431 41.667 42.059 0.065 0.000 0.892 227 L HN 0.255 nan 8.230 nan 0.000 0.431 228 I N -0.398 120.102 120.570 -0.118 0.000 2.226 228 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 228 I C 2.198 178.156 176.117 -0.264 0.000 1.100 228 I CA 1.553 62.681 61.300 -0.286 0.000 1.374 228 I CB -0.498 37.247 38.000 -0.425 0.000 1.057 228 I HN 0.345 nan 8.210 nan 0.000 0.413 229 D N 0.490 120.822 120.400 -0.113 0.000 2.149 229 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 229 D C 2.112 178.484 176.300 0.121 0.000 0.990 229 D CA 1.512 55.586 54.000 0.124 0.000 0.839 229 D CB 0.030 40.995 40.800 0.275 0.000 0.948 229 D HN 0.197 nan 8.370 nan 0.000 0.460 230 T N -0.315 114.314 114.554 0.125 0.000 2.674 230 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 230 T C 1.948 176.775 174.700 0.211 0.000 1.039 230 T CA 1.701 63.912 62.100 0.186 0.000 1.150 230 T CB -0.521 68.498 68.868 0.251 0.000 0.864 230 T HN 0.235 nan 8.240 nan 0.000 0.427 231 A N 1.426 124.328 122.820 0.137 0.000 1.902 231 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 231 A C 2.206 179.793 177.584 0.005 0.000 1.181 231 A CA 2.035 54.095 52.037 0.039 0.000 0.623 231 A CB -0.591 18.205 19.000 -0.340 0.000 0.818 231 A HN 0.481 nan 8.150 nan 0.000 0.443 232 E N 0.219 120.371 120.200 -0.079 0.000 2.150 232 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 232 E C 1.907 178.539 176.600 0.053 0.000 0.985 232 E CA 1.708 58.061 56.400 -0.078 0.000 0.814 232 E CB -0.160 29.389 29.700 -0.252 0.000 0.752 232 E HN 0.446 nan 8.360 nan 0.000 0.466 233 K N 0.111 120.570 120.400 0.098 0.000 2.026 233 K HA -0.038 4.282 4.320 -0.000 0.000 0.208 233 K C 2.242 178.889 176.600 0.079 0.000 1.048 233 K CA 1.746 58.097 56.287 0.106 0.000 0.929 233 K CB -1.024 31.546 32.500 0.117 0.000 0.713 233 K HN 0.096 nan 8.250 nan 0.000 0.439 234 S N -0.378 115.381 115.700 0.099 0.000 2.359 234 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 234 S C 1.976 176.602 174.600 0.042 0.000 1.035 234 S CA 1.518 59.771 58.200 0.088 0.000 1.018 234 S CB -0.668 62.633 63.200 0.168 0.000 0.876 234 S HN 0.472 nan 8.310 nan 0.000 0.448 235 A N 0.860 123.713 122.820 0.055 0.000 1.908 235 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 235 A C 2.174 179.761 177.584 0.005 0.000 1.181 235 A CA 1.945 54.002 52.037 0.034 0.000 0.627 235 A CB -0.987 18.049 19.000 0.061 0.000 0.818 235 A HN 0.755 nan 8.150 nan 0.000 0.445 236 Q N -0.278 119.537 119.800 0.026 0.000 2.084 236 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 236 Q C 1.989 177.978 176.000 -0.018 0.000 0.978 236 Q CA 2.070 57.887 55.803 0.023 0.000 0.844 236 Q CB -0.235 28.536 28.738 0.055 0.000 0.898 236 Q HN 0.418 nan 8.270 nan 0.000 0.426 237 V N 1.133 121.031 119.914 -0.027 0.000 2.295 237 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 237 V C 2.382 178.383 176.094 -0.155 0.000 1.049 237 V CA 1.671 63.934 62.300 -0.061 0.000 1.024 237 V CB -0.548 31.251 31.823 -0.039 0.000 0.648 237 V HN 0.403 nan 8.190 nan 0.000 0.447 238 L N -0.499 120.587 121.223 -0.228 0.000 2.042 238 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 238 L C 2.478 178.984 176.870 -0.606 0.000 1.076 238 L CA 1.164 55.669 54.840 -0.558 0.000 0.749 238 L CB -0.703 41.022 42.059 -0.556 0.000 0.893 238 L HN 0.203 nan 8.230 nan 0.000 0.432 239 V N -0.049 119.725 119.914 -0.233 0.000 2.343 239 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 239 V C 2.488 178.554 176.094 -0.047 0.000 1.051 239 V CA 1.785 64.050 62.300 -0.058 0.000 1.036 239 V CB -0.535 31.302 31.823 0.024 0.000 0.654 239 V HN 0.431 nan 8.190 nan 0.000 0.451 240 K N -0.341 120.018 120.400 -0.069 0.000 2.026 240 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 240 K C 2.080 178.655 176.600 -0.043 0.000 1.048 240 K CA 1.491 57.756 56.287 -0.037 0.000 0.929 240 K CB -0.452 32.029 32.500 -0.033 0.000 0.713 240 K HN 0.322 nan 8.250 nan 0.000 0.439 241 V N 0.783 120.627 119.914 -0.117 0.000 2.295 241 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 241 V C 1.992 178.105 176.094 0.032 0.000 1.049 241 V CA 1.688 63.937 62.300 -0.085 0.000 1.024 241 V CB -0.632 31.090 31.823 -0.168 0.000 0.648 241 V HN 0.321 nan 8.190 nan 0.000 0.447 242 Y N 0.055 120.356 120.300 0.002 0.000 2.224 242 Y HA -0.195 4.355 4.550 -0.000 0.000 0.289 242 Y C 2.807 178.708 175.900 0.003 0.000 1.146 242 Y CA 0.864 58.963 58.100 -0.001 0.000 1.182 242 Y CB -0.246 38.210 38.460 -0.005 0.000 0.983 242 Y HN 0.209 nan 8.280 nan 0.000 0.524 243 S N 0.006 115.793 115.700 0.144 0.000 2.447 243 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 243 S C 1.533 176.168 174.600 0.058 0.000 1.006 243 S CA 0.984 59.233 58.200 0.083 0.000 0.957 243 S CB -0.202 63.030 63.200 0.054 0.000 0.773 243 S HN 0.425 nan 8.310 nan 0.000 0.507 244 M N 0.350 119.983 119.600 0.055 0.000 2.505 244 M HA 0.207 4.687 4.480 -0.000 0.000 0.230 244 M C 1.348 177.676 176.300 0.047 0.000 1.153 244 M CA 0.276 55.600 55.300 0.040 0.000 0.997 244 M CB 0.447 33.063 32.600 0.027 0.000 1.606 244 M HN 0.467 nan 8.290 nan 0.000 0.481 245 G N 0.152 108.991 108.800 0.065 0.000 2.184 245 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.206 245 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.206 245 G C 0.373 175.317 174.900 0.074 0.000 0.995 245 G CA -0.292 44.842 45.100 0.057 0.000 0.651 245 G HN 0.893 nan 8.290 nan 0.000 0.511 246 G N -0.920 107.954 108.800 0.123 0.000 2.592 246 G HA2 0.226 4.186 3.960 -0.000 0.000 0.684 246 G HA3 0.226 4.186 3.960 -0.000 0.000 0.684 246 G C -0.119 174.850 174.900 0.116 0.000 1.291 246 G CA -0.109 45.093 45.100 0.169 0.000 0.891 246 G HN 1.068 nan 8.290 nan 0.000 0.544 247 M N 1.153 120.827 119.600 0.125 0.000 2.194 247 M HA 0.247 4.727 4.480 -0.000 0.000 0.347 247 M C 1.504 177.836 176.300 0.053 0.000 1.439 247 M CA -0.351 54.996 55.300 0.078 0.000 1.131 247 M CB 1.066 33.717 32.600 0.086 0.000 1.733 247 M HN 0.468 nan 8.290 nan 0.000 0.467 248 K N 1.931 122.354 120.400 0.039 0.000 2.243 248 K HA 0.018 4.338 4.320 -0.000 0.000 0.201 248 K C 0.558 177.174 176.600 0.027 0.000 1.051 248 K CA 0.913 57.218 56.287 0.030 0.000 0.970 248 K CB 0.279 32.793 32.500 0.024 0.000 0.755 248 K HN 0.729 nan 8.250 nan 0.000 0.465 249 Q N -0.922 118.894 119.800 0.028 0.000 2.511 249 Q HA 0.444 4.784 4.340 -0.000 0.000 0.289 249 Q C -0.818 175.200 176.000 0.030 0.000 1.021 249 Q CA -0.633 55.186 55.803 0.027 0.000 0.785 249 Q CB 2.224 30.975 28.738 0.021 0.000 1.472 249 Q HN -0.095 nan 8.270 nan 0.000 0.411 250 T N -0.609 113.964 114.554 0.032 0.000 2.693 250 T HA 0.500 4.850 4.350 -0.000 0.000 0.304 250 T C -1.057 173.665 174.700 0.037 0.000 1.471 250 T CA -0.724 61.398 62.100 0.036 0.000 0.993 250 T CB 1.054 69.952 68.868 0.049 0.000 1.554 250 T HN 0.548 nan 8.240 nan 0.000 0.496 251 I N 3.502 124.097 120.570 0.042 0.000 2.598 251 I HA 0.230 4.400 4.170 -0.000 0.000 0.284 251 I C 1.205 177.353 176.117 0.052 0.000 1.140 251 I CA -0.207 61.117 61.300 0.041 0.000 1.420 251 I CB 0.868 38.894 38.000 0.043 0.000 1.387 251 I HN 0.660 nan 8.210 nan 0.000 0.553 252 S N 6.465 122.189 115.700 0.041 0.000 2.645 252 S HA 0.272 4.742 4.470 -0.000 0.000 0.266 252 S C 1.126 175.756 174.600 0.050 0.000 1.258 252 S CA -0.684 57.542 58.200 0.044 0.000 0.990 252 S CB 1.724 64.942 63.200 0.031 0.000 0.967 252 S HN 0.738 nan 8.310 nan 0.000 0.556 253 R N 0.612 121.146 120.500 0.056 0.000 2.091 253 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 253 R C 1.984 178.306 176.300 0.036 0.000 1.136 253 R CA 1.964 58.101 56.100 0.062 0.000 0.959 253 R CB -0.472 29.867 30.300 0.065 0.000 0.856 253 R HN 0.886 nan 8.270 nan 0.000 0.437 254 E N -0.189 120.027 120.200 0.026 0.000 2.204 254 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 254 E C 1.790 178.392 176.600 0.004 0.000 0.989 254 E CA 1.137 57.545 56.400 0.014 0.000 0.824 254 E CB 0.142 29.849 29.700 0.012 0.000 0.756 254 E HN 0.492 nan 8.360 nan 0.000 0.477 255 E N 0.424 120.628 120.200 0.007 0.000 2.072 255 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 255 E C 2.139 178.726 176.600 -0.020 0.000 0.982 255 E CA 0.585 56.984 56.400 -0.002 0.000 0.803 255 E CB 0.032 29.735 29.700 0.006 0.000 0.755 255 E HN 0.208 nan 8.360 nan 0.000 0.453 256 L N 0.809 122.017 121.223 -0.025 0.000 2.042 256 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 256 L C 2.431 179.242 176.870 -0.099 0.000 1.076 256 L CA 1.000 55.788 54.840 -0.087 0.000 0.749 256 L CB -0.389 41.632 42.059 -0.064 0.000 0.893 256 L HN 0.181 nan 8.230 nan 0.000 0.432 257 I N -0.186 120.356 120.570 -0.046 0.000 2.179 257 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 257 I C 2.809 178.904 176.117 -0.038 0.000 1.088 257 I CA 1.207 62.484 61.300 -0.038 0.000 1.357 257 I CB -0.460 37.534 38.000 -0.010 0.000 1.051 257 I HN 0.207 nan 8.210 nan 0.000 0.409 258 A N 0.609 123.412 122.820 -0.028 0.000 1.933 258 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 258 A C 2.247 179.817 177.584 -0.023 0.000 1.175 258 A CA 1.503 53.523 52.037 -0.027 0.000 0.628 258 A CB -0.770 18.218 19.000 -0.020 0.000 0.814 258 A HN 0.380 nan 8.150 nan 0.000 0.444 259 L N 0.083 121.300 121.223 -0.011 0.000 2.017 259 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 259 L C 2.438 179.355 176.870 0.078 0.000 1.073 259 L CA 2.383 57.255 54.840 0.053 0.000 0.745 259 L CB -1.091 40.962 42.059 -0.011 0.000 0.894 259 L HN 0.304 nan 8.230 nan 0.000 0.432 260 G N -0.509 108.271 108.800 -0.034 0.000 2.418 260 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 260 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 260 G C 1.472 176.369 174.900 -0.006 0.000 1.158 260 G CA 1.078 46.153 45.100 -0.042 0.000 0.771 260 G HN 0.542 nan 8.290 nan 0.000 0.545 261 K N 0.557 120.940 120.400 -0.028 0.000 1.965 261 K HA -0.109 4.210 4.320 -0.000 0.000 0.218 261 K C 2.436 178.988 176.600 -0.080 0.000 1.048 261 K CA 1.496 57.756 56.287 -0.045 0.000 0.960 261 K CB -0.340 32.138 32.500 -0.036 0.000 0.732 261 K HN 0.241 nan 8.250 nan 0.000 0.444 262 R N 1.015 121.436 120.500 -0.132 0.000 2.090 262 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 262 R C 1.445 177.470 176.300 -0.459 0.000 1.110 262 R CA 1.411 57.304 56.100 -0.344 0.000 0.973 262 R CB -0.493 29.531 30.300 -0.460 0.000 0.869 262 R HN 0.289 nan 8.270 nan 0.000 0.440 263 F N 0.258 120.174 119.950 -0.057 0.000 2.693 263 F HA 0.381 4.908 4.527 -0.000 0.000 0.303 263 F C 1.191 176.964 175.800 -0.046 0.000 1.097 263 F CA 0.286 58.255 58.000 -0.052 0.000 1.330 263 F CB 0.679 39.638 39.000 -0.068 0.000 1.067 263 F HN 0.327 nan 8.300 nan 0.000 0.565 264 G N 1.756 110.587 108.800 0.051 0.000 2.305 264 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.287 264 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.287 264 G C -0.124 174.800 174.900 0.039 0.000 1.036 264 G CA 0.337 45.455 45.100 0.029 0.000 0.887 264 G HN 0.462 nan 8.290 nan 0.000 0.505 265 V N -2.713 117.223 119.914 0.036 0.000 2.815 265 V HA 0.958 5.078 4.120 -0.000 0.000 0.314 265 V C 0.365 176.457 176.094 -0.003 0.000 1.064 265 V CA -0.209 62.101 62.300 0.016 0.000 0.952 265 V CB 2.108 33.928 31.823 -0.005 0.000 1.020 265 V HN 1.194 nan 8.190 nan 0.000 0.439 266 T N 1.345 115.907 114.554 0.013 0.000 2.832 266 T HA 0.614 4.964 4.350 -0.000 0.000 0.313 266 T C -2.444 172.283 174.700 0.044 0.000 1.035 266 T CA -1.785 60.329 62.100 0.022 0.000 0.950 266 T CB 0.691 69.581 68.868 0.036 0.000 0.984 266 T HN 0.706 nan 8.240 nan 0.000 0.486 267 P HA 0.179 nan 4.420 nan 0.000 0.271 267 P C 0.084 177.554 177.300 0.283 0.000 1.216 267 P CA -0.857 62.283 63.100 0.067 0.000 0.776 267 P CB 0.357 31.970 31.700 -0.145 0.000 0.881 268 L N 2.913 124.433 121.223 0.495 0.000 2.700 268 L HA -0.027 4.313 4.340 -0.000 0.000 0.276 268 L C 1.418 178.469 176.870 0.301 0.000 1.200 268 L CA 0.560 55.617 54.840 0.360 0.000 0.951 268 L CB -0.538 41.720 42.059 0.332 0.000 1.226 268 L HN 0.560 nan 8.230 nan 0.000 0.489 269 A N 3.353 126.283 122.820 0.183 0.000 1.908 269 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 269 A C 2.201 179.860 177.584 0.125 0.000 1.181 269 A CA 1.968 54.090 52.037 0.141 0.000 0.627 269 A CB -0.879 18.177 19.000 0.093 0.000 0.818 269 A HN 0.996 nan 8.150 nan 0.000 0.445 270 S N 0.170 115.930 115.700 0.099 0.000 2.368 270 S HA 0.036 4.506 4.470 -0.000 0.000 0.224 270 S C 2.105 176.734 174.600 0.049 0.000 1.029 270 S CA 1.349 59.587 58.200 0.063 0.000 0.988 270 S CB -0.718 62.509 63.200 0.046 0.000 0.838 270 S HN 0.913 nan 8.310 nan 0.000 0.462 271 A N 1.733 124.568 122.820 0.026 0.000 1.930 271 A HA 0.217 4.537 4.320 -0.000 0.000 0.217 271 A C 2.318 179.979 177.584 0.127 0.000 1.175 271 A CA 1.162 53.159 52.037 -0.067 0.000 0.627 271 A CB -0.818 17.888 19.000 -0.489 0.000 0.815 271 A HN 0.524 nan 8.150 nan 0.000 0.443 272 L N -0.824 120.575 121.223 0.293 0.000 2.093 272 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 272 L C 2.913 179.879 176.870 0.160 0.000 1.085 272 L CA 1.005 56.025 54.840 0.299 0.000 0.755 272 L CB -0.338 41.874 42.059 0.254 0.000 0.904 272 L HN 0.453 nan 8.230 nan 0.000 0.435 273 A N -0.453 122.437 122.820 0.116 0.000 2.121 273 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 273 A C 1.311 178.933 177.584 0.062 0.000 1.154 273 A CA 0.390 52.473 52.037 0.077 0.000 0.679 273 A CB -0.388 18.649 19.000 0.061 0.000 0.795 273 A HN 0.287 nan 8.150 nan 0.000 0.458 274 L N 0.000 121.261 121.223 0.064 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.868 54.840 0.046 0.000 0.813 274 L CB 0.000 42.079 42.059 0.033 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502