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 3of2_1_A DATA FIRST_RESID 3 DATA SEQUENCE GLLDGKRILV SGIITDSSIA FHIARVAQEQ GAQLVLTGFD RLRLIQRITD DATA SEQUENCE RLPAKAPLLE LDVQNEEHLA SLAGRVTEAI GAGNKLDGVV HSIGFMPQTG DATA SEQUENCE MGINPFFDAP YADVSKGIHI SAYSYASMAK ALLPIMNPGG SIVGMDFDPS DATA SEQUENCE RAMPAYNWMT VAKSALESVN RFVAREAGKY GVRSNLVAAG PIRTLAMSAI DATA SEQUENCE VGGALGEEAG AQIQLLEEGW DQRAPIGWNM KDATPVAKTV CALLSDWLPA DATA SEQUENCE TTGDIIYADG GAHDQLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 174.939 174.900 0.064 0.000 0.946 3 G CA 0.000 45.124 45.100 0.040 0.000 0.502 4 L N 1.355 122.618 121.223 0.065 0.000 2.083 4 L HA 0.245 4.586 4.340 0.001 0.000 0.209 4 L C 1.752 178.692 176.870 0.117 0.000 1.083 4 L CA 1.942 56.846 54.840 0.106 0.000 0.752 4 L CB -0.051 42.057 42.059 0.081 0.000 0.899 4 L HN 0.494 nan 8.230 nan 0.000 0.433 5 L N -0.675 120.593 121.223 0.075 0.000 3.017 5 L HA 0.236 4.576 4.340 0.001 0.000 0.255 5 L C -0.311 176.584 176.870 0.043 0.000 1.247 5 L CA -0.600 54.276 54.840 0.060 0.000 1.038 5 L CB -0.187 41.900 42.059 0.046 0.000 1.380 5 L HN -0.011 nan 8.230 nan 0.000 0.548 6 D N 1.717 122.145 120.400 0.046 0.000 2.520 6 D HA 0.206 4.846 4.640 0.001 0.000 0.243 6 D C 1.323 177.638 176.300 0.026 0.000 1.160 6 D CA 1.682 55.702 54.000 0.033 0.000 0.877 6 D CB 1.008 41.830 40.800 0.038 0.000 1.150 6 D HN 0.421 nan 8.370 nan 0.000 0.494 7 G N 2.540 111.350 108.800 0.017 0.000 2.176 7 G HA2 -0.302 3.658 3.960 0.001 0.000 0.253 7 G HA3 -0.302 3.658 3.960 0.001 0.000 0.253 7 G C 0.362 175.267 174.900 0.009 0.000 0.979 7 G CA 0.073 45.180 45.100 0.012 0.000 0.641 7 G HN 0.507 nan 8.290 nan 0.000 0.530 8 K N 0.548 120.955 120.400 0.012 0.000 2.174 8 K HA 0.537 4.858 4.320 0.001 0.000 0.275 8 K C 0.366 176.969 176.600 0.004 0.000 1.015 8 K CA -0.485 55.808 56.287 0.009 0.000 0.933 8 K CB 0.908 33.417 32.500 0.016 0.000 1.025 8 K HN 0.196 nan 8.250 nan 0.000 0.463 9 R N 2.782 123.283 120.500 0.001 0.000 2.295 9 R HA 0.452 4.792 4.340 0.001 0.000 0.324 9 R C -0.463 175.834 176.300 -0.004 0.000 0.968 9 R CA -0.442 55.656 56.100 -0.004 0.000 0.837 9 R CB 0.702 30.999 30.300 -0.006 0.000 1.133 9 R HN 0.474 nan 8.270 nan 0.000 0.450 10 I N 3.955 124.522 120.570 -0.006 0.000 2.499 10 I HA 0.256 4.426 4.170 0.001 0.000 0.288 10 I C -0.668 175.444 176.117 -0.008 0.000 1.048 10 I CA -0.834 60.463 61.300 -0.004 0.000 1.062 10 I CB 2.253 40.255 38.000 0.003 0.000 1.238 10 I HN 0.397 nan 8.210 nan 0.000 0.426 11 L N 7.651 128.869 121.223 -0.007 0.000 2.290 11 L HA 0.577 4.917 4.340 0.001 0.000 0.284 11 L C -1.014 175.856 176.870 0.000 0.000 1.078 11 L CA -0.351 54.484 54.840 -0.009 0.000 0.815 11 L CB 1.019 43.071 42.059 -0.013 0.000 1.162 11 L HN 0.360 nan 8.230 nan 0.000 0.435 12 V N 4.701 124.613 119.914 -0.004 0.000 2.407 12 V HA 0.406 4.527 4.120 0.001 0.000 0.291 12 V C 0.122 176.217 176.094 0.002 0.000 1.018 12 V CA -0.434 61.868 62.300 0.004 0.000 0.842 12 V CB 1.502 33.321 31.823 -0.007 0.000 0.996 12 V HN 0.926 nan 8.190 nan 0.000 0.426 13 S N 2.919 118.620 115.700 0.002 0.000 2.713 13 S HA 0.806 5.277 4.470 0.001 0.000 0.283 13 S C 1.017 175.616 174.600 -0.002 0.000 1.161 13 S CA 0.199 58.391 58.200 -0.012 0.000 0.999 13 S CB 1.598 64.764 63.200 -0.058 0.000 1.039 13 S HN 2.164 nan 8.310 nan 0.000 0.548 14 G N -0.227 108.575 108.800 0.004 0.000 2.157 14 G HA2 -0.198 3.762 3.960 0.001 0.000 0.239 14 G HA3 -0.198 3.762 3.960 0.001 0.000 0.239 14 G C -0.079 174.864 174.900 0.071 0.000 0.982 14 G CA -0.039 45.076 45.100 0.026 0.000 0.650 14 G HN 0.787 nan 8.290 nan 0.000 0.527 15 I N 0.478 121.096 120.570 0.080 0.000 2.471 15 I HA 0.411 4.581 4.170 0.001 0.000 0.286 15 I C 1.325 177.503 176.117 0.102 0.000 1.079 15 I CA -0.213 61.157 61.300 0.117 0.000 1.398 15 I CB 1.136 39.217 38.000 0.135 0.000 1.403 15 I HN 0.118 nan 8.210 nan 0.000 0.530 16 I N 4.284 124.913 120.570 0.098 0.000 4.578 16 I HA 0.077 4.247 4.170 0.001 0.000 0.312 16 I C 0.716 176.856 176.117 0.040 0.000 1.224 16 I CA 0.735 62.077 61.300 0.069 0.000 1.318 16 I CB 0.770 38.816 38.000 0.076 0.000 1.388 16 I HN 0.700 nan 8.210 nan 0.000 0.461 17 T N -2.497 112.074 114.554 0.029 0.000 2.804 17 T HA 0.260 4.610 4.350 0.001 0.000 0.290 17 T C 0.408 175.033 174.700 -0.126 0.000 1.099 17 T CA 0.061 62.138 62.100 -0.038 0.000 1.011 17 T CB 0.993 69.837 68.868 -0.040 0.000 1.291 17 T HN 0.225 nan 8.240 nan 0.000 0.523 18 D N 0.131 120.351 120.400 -0.300 0.000 2.363 18 D HA -0.061 4.580 4.640 0.001 0.000 0.220 18 D C 1.539 177.584 176.300 -0.425 0.000 0.994 18 D CA 0.952 54.514 54.000 -0.731 0.000 0.890 18 D CB -0.148 40.222 40.800 -0.716 0.000 0.906 18 D HN 0.535 nan 8.370 nan 0.000 0.530 19 S N -0.730 114.898 115.700 -0.119 0.000 2.540 19 S HA 0.113 4.583 4.470 0.001 0.000 0.218 19 S C 0.795 175.479 174.600 0.140 0.000 0.977 19 S CA -0.603 57.635 58.200 0.062 0.000 0.918 19 S CB 0.030 63.242 63.200 0.020 0.000 0.806 19 S HN -0.009 nan 8.310 nan 0.000 0.496 20 S N 1.905 117.681 115.700 0.127 0.000 2.552 20 S HA 0.224 4.694 4.470 0.001 0.000 0.289 20 S C 1.358 176.126 174.600 0.280 0.000 1.304 20 S CA -0.289 58.014 58.200 0.172 0.000 1.063 20 S CB 0.140 63.439 63.200 0.165 0.000 0.848 20 S HN 0.419 nan 8.310 nan 0.000 0.499 21 I N 2.278 122.969 120.570 0.201 0.000 2.264 21 I HA -0.275 3.895 4.170 0.001 0.000 0.248 21 I C 2.454 178.709 176.117 0.230 0.000 1.111 21 I CA 1.499 62.922 61.300 0.206 0.000 1.382 21 I CB -0.474 37.603 38.000 0.129 0.000 1.060 21 I HN 0.786 nan 8.210 nan 0.000 0.418 22 A N 0.265 123.194 122.820 0.182 0.000 2.015 22 A HA -0.230 4.090 4.320 0.001 0.000 0.219 22 A C 2.178 179.839 177.584 0.128 0.000 1.163 22 A CA 1.110 53.227 52.037 0.134 0.000 0.646 22 A CB -0.838 18.220 19.000 0.097 0.000 0.806 22 A HN 0.458 nan 8.150 nan 0.000 0.448 23 F N 0.432 120.407 119.950 0.043 0.000 2.102 23 F HA -0.206 4.321 4.527 0.001 0.000 0.298 23 F C 2.496 178.232 175.800 -0.107 0.000 1.105 23 F CA 2.174 60.142 58.000 -0.053 0.000 1.239 23 F CB -0.275 38.653 39.000 -0.119 0.000 0.991 23 F HN 0.398 nan 8.300 nan 0.000 0.474 24 H N -0.142 119.071 119.070 0.237 0.000 2.389 24 H HA -0.080 4.476 4.556 0.000 0.000 0.299 24 H C 2.497 177.839 175.328 0.023 0.000 1.081 24 H CA 1.851 57.978 56.048 0.132 0.000 1.345 24 H CB -0.358 29.489 29.762 0.142 0.000 1.393 24 H HN 0.339 nan 8.280 nan 0.000 0.520 25 I N 0.890 121.541 120.570 0.136 0.000 2.179 25 I HA -0.257 3.913 4.170 0.001 0.000 0.242 25 I C 2.878 178.987 176.117 -0.013 0.000 1.088 25 I CA 1.034 62.374 61.300 0.067 0.000 1.357 25 I CB -0.295 37.749 38.000 0.072 0.000 1.051 25 I HN 0.162 nan 8.210 nan 0.000 0.409 26 A N 0.721 123.488 122.820 -0.087 0.000 1.902 26 A HA -0.262 4.059 4.320 0.001 0.000 0.217 26 A C 2.442 179.907 177.584 -0.199 0.000 1.181 26 A CA 1.949 53.891 52.037 -0.160 0.000 0.623 26 A CB -0.689 18.165 19.000 -0.243 0.000 0.818 26 A HN 0.385 nan 8.150 nan 0.000 0.443 27 R N -0.355 119.974 120.500 -0.285 0.000 2.070 27 R HA -0.105 4.236 4.340 0.001 0.000 0.233 27 R C 1.901 178.148 176.300 -0.088 0.000 1.137 27 R CA 1.964 57.928 56.100 -0.228 0.000 0.945 27 R CB -0.489 29.669 30.300 -0.237 0.000 0.845 27 R HN 0.276 nan 8.270 nan 0.000 0.430 28 V N 1.281 121.175 119.914 -0.032 0.000 2.407 28 V HA -0.202 3.918 4.120 0.001 0.000 0.248 28 V C 2.526 178.618 176.094 -0.002 0.000 1.055 28 V CA 1.815 64.118 62.300 0.005 0.000 1.049 28 V CB -0.719 31.128 31.823 0.039 0.000 0.662 28 V HN 0.569 nan 8.190 nan 0.000 0.455 29 A N -0.753 122.060 122.820 -0.013 0.000 1.902 29 A HA -0.274 4.047 4.320 0.001 0.000 0.217 29 A C 2.202 179.776 177.584 -0.015 0.000 1.181 29 A CA 1.851 53.885 52.037 -0.006 0.000 0.623 29 A CB -0.455 18.539 19.000 -0.010 0.000 0.818 29 A HN 0.602 nan 8.150 nan 0.000 0.443 30 Q N -0.575 119.202 119.800 -0.039 0.000 2.124 30 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 30 Q C 1.882 177.868 176.000 -0.023 0.000 0.977 30 Q CA 1.557 57.337 55.803 -0.038 0.000 0.850 30 Q CB -0.201 28.498 28.738 -0.064 0.000 0.901 30 Q HN 0.769 nan 8.270 nan 0.000 0.429 31 E N 0.245 120.433 120.200 -0.020 0.000 2.204 31 E HA -0.167 4.184 4.350 0.001 0.000 0.195 31 E C 1.410 178.011 176.600 0.002 0.000 0.990 31 E CA 0.642 57.038 56.400 -0.007 0.000 0.821 31 E CB 0.175 29.874 29.700 -0.002 0.000 0.750 31 E HN 0.235 nan 8.360 nan 0.000 0.477 32 Q N -0.898 118.906 119.800 0.006 0.000 2.220 32 Q HA 0.133 4.474 4.340 0.001 0.000 0.205 32 Q C 0.869 176.881 176.000 0.020 0.000 0.865 32 Q CA 0.546 56.359 55.803 0.017 0.000 0.960 32 Q CB 1.550 30.304 28.738 0.027 0.000 1.097 32 Q HN 0.395 nan 8.270 nan 0.000 0.493 33 G N 0.293 109.099 108.800 0.010 0.000 2.179 33 G HA2 -0.229 3.732 3.960 0.001 0.000 0.220 33 G HA3 -0.229 3.732 3.960 0.001 0.000 0.220 33 G C 0.320 175.225 174.900 0.008 0.000 0.990 33 G CA -0.028 45.079 45.100 0.010 0.000 0.646 33 G HN 0.526 nan 8.290 nan 0.000 0.517 34 A N 0.057 122.880 122.820 0.004 0.000 2.388 34 A HA 0.654 4.975 4.320 0.001 0.000 0.257 34 A C 0.528 178.107 177.584 -0.008 0.000 1.095 34 A CA 0.704 52.742 52.037 0.001 0.000 0.791 34 A CB 0.559 19.560 19.000 0.002 0.000 1.029 34 A HN 0.809 nan 8.150 nan 0.000 0.489 35 Q N 2.448 122.244 119.800 -0.007 0.000 2.303 35 Q HA 0.555 4.896 4.340 0.001 0.000 0.257 35 Q C -1.431 174.560 176.000 -0.016 0.000 0.941 35 Q CA -0.298 55.498 55.803 -0.012 0.000 0.931 35 Q CB 0.508 29.241 28.738 -0.009 0.000 1.215 35 Q HN 0.718 nan 8.270 nan 0.000 0.437 36 L N 3.425 124.634 121.223 -0.024 0.000 2.344 36 L HA 0.640 4.981 4.340 0.001 0.000 0.272 36 L C -0.602 176.253 176.870 -0.025 0.000 1.035 36 L CA -1.178 53.646 54.840 -0.027 0.000 0.807 36 L CB 1.920 43.954 42.059 -0.042 0.000 1.237 36 L HN 0.420 nan 8.230 nan 0.000 0.442 37 V N 3.338 123.239 119.914 -0.022 0.000 2.540 37 V HA 0.462 4.582 4.120 0.001 0.000 0.302 37 V C -0.087 175.994 176.094 -0.021 0.000 1.035 37 V CA -0.482 61.806 62.300 -0.021 0.000 0.873 37 V CB 2.092 33.904 31.823 -0.019 0.000 0.992 37 V HN 0.491 nan 8.190 nan 0.000 0.428 38 L N 4.082 125.293 121.223 -0.021 0.000 2.331 38 L HA 0.815 5.155 4.340 0.001 0.000 0.275 38 L C 0.314 177.178 176.870 -0.009 0.000 1.022 38 L CA -0.415 54.416 54.840 -0.015 0.000 0.812 38 L CB 2.123 44.172 42.059 -0.016 0.000 1.257 38 L HN 0.778 nan 8.230 nan 0.000 0.435 39 T N -1.248 113.305 114.554 -0.001 0.000 2.887 39 T HA 0.839 5.189 4.350 0.001 0.000 0.288 39 T C -0.270 174.445 174.700 0.026 0.000 1.021 39 T CA -0.705 61.399 62.100 0.005 0.000 1.000 39 T CB 2.102 70.972 68.868 0.004 0.000 1.034 39 T HN 0.800 nan 8.240 nan 0.000 0.467 40 G N 0.877 109.701 108.800 0.041 0.000 2.659 40 G HA2 0.605 4.565 3.960 0.001 0.000 0.296 40 G HA3 0.605 4.565 3.960 0.001 0.000 0.296 40 G C -2.018 172.962 174.900 0.134 0.000 1.369 40 G CA -0.873 44.270 45.100 0.072 0.000 0.937 40 G HN 0.768 nan 8.290 nan 0.000 0.485 41 F N 1.862 121.803 119.950 -0.016 0.000 2.402 41 F HA 0.532 5.059 4.527 -0.000 0.000 0.355 41 F C 0.729 176.516 175.800 -0.022 0.000 1.123 41 F CA -0.475 57.515 58.000 -0.016 0.000 1.021 41 F CB 1.631 40.608 39.000 -0.039 0.000 1.160 41 F HN 0.758 nan 8.300 nan 0.000 0.451 42 D N 2.961 123.020 120.400 -0.569 0.000 3.884 42 D HA -0.280 4.361 4.640 0.001 0.000 0.205 42 D C 0.246 176.348 176.300 -0.330 0.000 1.191 42 D CA 1.905 55.502 54.000 -0.671 0.000 2.350 42 D CB -0.692 39.337 40.800 -1.286 0.000 1.204 42 D HN 0.735 nan 8.370 nan 0.000 0.432 43 R N 0.971 121.308 120.500 -0.272 0.000 4.071 43 R HA 0.257 4.598 4.340 0.001 0.000 0.220 43 R C 0.975 177.221 176.300 -0.089 0.000 1.614 43 R CA -0.465 55.545 56.100 -0.150 0.000 1.505 43 R CB 0.206 30.433 30.300 -0.122 0.000 1.384 43 R HN 0.267 nan 8.270 nan 0.000 0.758 44 L N 0.834 122.009 121.223 -0.080 0.000 2.141 44 L HA -0.097 4.243 4.340 0.001 0.000 0.209 44 L C 2.185 179.035 176.870 -0.034 0.000 1.094 44 L CA 1.665 56.476 54.840 -0.049 0.000 0.763 44 L CB -0.569 41.461 42.059 -0.048 0.000 0.908 44 L HN 0.446 nan 8.230 nan 0.000 0.437 45 R N -0.389 120.088 120.500 -0.038 0.000 2.073 45 R HA -0.191 4.149 4.340 0.001 0.000 0.234 45 R C 2.173 178.460 176.300 -0.022 0.000 1.134 45 R CA 1.123 57.206 56.100 -0.028 0.000 0.952 45 R CB -0.580 29.702 30.300 -0.030 0.000 0.850 45 R HN 0.171 nan 8.270 nan 0.000 0.433 46 L N 1.379 122.585 121.223 -0.027 0.000 2.012 46 L HA -0.163 4.178 4.340 0.001 0.000 0.210 46 L C 2.002 178.869 176.870 -0.006 0.000 1.073 46 L CA 1.744 56.572 54.840 -0.020 0.000 0.748 46 L CB -0.358 41.684 42.059 -0.028 0.000 0.891 46 L HN 0.120 nan 8.230 nan 0.000 0.431 47 I N -0.773 119.795 120.570 -0.003 0.000 2.226 47 I HA -0.281 3.889 4.170 0.001 0.000 0.245 47 I C 2.568 178.702 176.117 0.029 0.000 1.100 47 I CA 1.375 62.688 61.300 0.021 0.000 1.374 47 I CB -0.406 37.606 38.000 0.021 0.000 1.057 47 I HN 0.411 nan 8.210 nan 0.000 0.413 48 Q N 1.301 121.108 119.800 0.011 0.000 2.084 48 Q HA -0.232 4.109 4.340 0.001 0.000 0.202 48 Q C 2.329 178.341 176.000 0.020 0.000 0.978 48 Q CA 1.690 57.500 55.803 0.012 0.000 0.844 48 Q CB -0.337 28.400 28.738 -0.002 0.000 0.898 48 Q HN 0.229 nan 8.270 nan 0.000 0.426 49 R N -0.046 120.462 120.500 0.013 0.000 2.081 49 R HA -0.109 4.231 4.340 0.001 0.000 0.235 49 R C 1.898 178.215 176.300 0.029 0.000 1.131 49 R CA 1.400 57.508 56.100 0.012 0.000 0.960 49 R CB -0.342 29.957 30.300 -0.001 0.000 0.856 49 R HN 0.371 nan 8.270 nan 0.000 0.436 50 I N 1.175 121.768 120.570 0.038 0.000 2.179 50 I HA -0.214 3.956 4.170 0.001 0.000 0.242 50 I C 2.338 178.570 176.117 0.192 0.000 1.088 50 I CA 2.007 63.346 61.300 0.066 0.000 1.357 50 I CB -1.565 36.467 38.000 0.053 0.000 1.051 50 I HN 0.295 nan 8.210 nan 0.000 0.409 51 T N -2.631 112.019 114.554 0.160 0.000 3.085 51 T HA -0.059 4.291 4.350 0.001 0.000 0.263 51 T C 1.365 176.114 174.700 0.081 0.000 1.127 51 T CA 0.486 62.673 62.100 0.145 0.000 1.103 51 T CB -0.286 68.616 68.868 0.056 0.000 0.921 51 T HN 0.145 nan 8.240 nan 0.000 0.510 52 D N 1.781 122.222 120.400 0.068 0.000 2.228 52 D HA -0.072 4.569 4.640 0.001 0.000 0.203 52 D C 2.057 178.390 176.300 0.056 0.000 0.988 52 D CA 0.876 54.901 54.000 0.042 0.000 0.864 52 D CB -0.167 40.651 40.800 0.030 0.000 0.928 52 D HN 0.321 nan 8.370 nan 0.000 0.469 53 R N -0.241 120.326 120.500 0.111 0.000 2.299 53 R HA 0.181 4.521 4.340 0.001 0.000 0.197 53 R C 0.594 176.970 176.300 0.126 0.000 0.971 53 R CA -0.094 56.087 56.100 0.135 0.000 1.030 53 R CB -0.202 30.206 30.300 0.179 0.000 0.932 53 R HN 0.176 nan 8.270 nan 0.000 0.477 54 L N 1.322 122.568 121.223 0.038 0.000 2.483 54 L HA 0.039 4.380 4.340 0.001 0.000 0.275 54 L C -1.130 175.709 176.870 -0.052 0.000 1.220 54 L CA -1.181 53.593 54.840 -0.110 0.000 0.833 54 L CB 0.354 42.287 42.059 -0.210 0.000 1.102 54 L HN -0.024 nan 8.230 nan 0.000 0.490 55 P HA -0.124 nan 4.420 nan 0.000 0.217 55 P C -0.278 177.003 177.300 -0.030 0.000 1.148 55 P CA 1.126 64.206 63.100 -0.034 0.000 0.828 55 P CB 0.248 31.925 31.700 -0.039 0.000 0.783 56 A N -2.513 120.281 122.820 -0.044 0.000 2.430 56 A HA 0.664 4.984 4.320 0.001 0.000 0.300 56 A C -0.197 177.366 177.584 -0.035 0.000 1.124 56 A CA -0.614 51.403 52.037 -0.033 0.000 0.766 56 A CB 0.767 19.748 19.000 -0.031 0.000 1.328 56 A HN 0.005 nan 8.150 nan 0.000 0.424 57 K N -0.204 120.181 120.400 -0.025 0.000 2.258 57 K HA 0.690 5.011 4.320 0.001 0.000 0.264 57 K C 0.033 176.616 176.600 -0.028 0.000 1.007 57 K CA 0.157 56.430 56.287 -0.022 0.000 0.941 57 K CB 0.599 nan 32.500 nan 0.000 0.966 57 K HN 2.437 nan 8.250 nan 0.000 0.480 58 A N 2.820 125.623 122.820 -0.028 0.000 2.465 58 A HA 0.657 4.978 4.320 0.001 0.000 0.292 58 A C -2.970 174.600 177.584 -0.023 0.000 1.041 58 A CA -1.403 50.616 52.037 -0.029 0.000 0.718 58 A CB 1.167 20.142 19.000 -0.041 0.000 1.266 58 A HN 0.599 nan 8.150 nan 0.000 0.403 59 P HA 0.342 nan 4.420 nan 0.000 0.265 59 P C -0.800 176.488 177.300 -0.020 0.000 1.193 59 P CA -0.021 63.067 63.100 -0.019 0.000 0.765 59 P CB 0.475 32.164 31.700 -0.019 0.000 0.823 60 L N 4.500 125.711 121.223 -0.019 0.000 2.305 60 L HA 0.432 4.773 4.340 0.001 0.000 0.284 60 L C -1.214 175.640 176.870 -0.026 0.000 1.013 60 L CA -0.239 54.590 54.840 -0.018 0.000 0.819 60 L CB 0.592 42.644 42.059 -0.013 0.000 1.227 60 L HN 0.209 nan 8.230 nan 0.000 0.417 61 L N 3.697 124.904 121.223 -0.028 0.000 2.334 61 L HA 0.559 4.899 4.340 0.001 0.000 0.273 61 L C -0.017 176.824 176.870 -0.049 0.000 1.013 61 L CA -0.741 54.072 54.840 -0.044 0.000 0.816 61 L CB 1.860 43.893 42.059 -0.043 0.000 1.278 61 L HN 0.598 nan 8.230 nan 0.000 0.431 62 E N 2.470 122.616 120.200 -0.091 0.000 2.313 62 E HA 0.423 4.774 4.350 0.001 0.000 0.276 62 E C -1.488 175.040 176.600 -0.120 0.000 1.031 62 E CA -0.603 55.735 56.400 -0.103 0.000 0.857 62 E CB 1.325 30.923 29.700 -0.170 0.000 1.040 62 E HN 0.373 nan 8.360 nan 0.000 0.408 63 L N 5.078 126.328 121.223 0.045 0.000 2.596 63 L HA 0.306 4.646 4.340 0.001 0.000 0.265 63 L C -1.832 175.219 176.870 0.302 0.000 0.962 63 L CA -0.523 54.413 54.840 0.159 0.000 0.891 63 L CB 1.808 43.911 42.059 0.073 0.000 1.248 63 L HN 0.468 nan 8.230 nan 0.000 0.410 64 D N 3.492 124.196 120.400 0.506 0.000 2.412 64 D HA 0.209 4.849 4.640 0.001 0.000 0.224 64 D C 1.198 177.501 176.300 0.005 0.000 1.093 64 D CA -0.126 54.012 54.000 0.229 0.000 0.850 64 D CB 1.676 42.625 40.800 0.248 0.000 1.046 64 D HN 0.439 nan 8.370 nan 0.000 0.507 65 V N 1.924 121.769 119.914 -0.116 0.000 3.186 65 V HA -0.132 3.988 4.120 0.001 0.000 0.270 65 V C 1.370 177.387 176.094 -0.127 0.000 1.149 65 V CA 1.196 63.455 62.300 -0.069 0.000 1.160 65 V CB -0.721 31.077 31.823 -0.043 0.000 0.758 65 V HN 0.513 nan 8.190 nan 0.000 0.516 66 Q N 0.748 120.384 119.800 -0.274 0.000 2.360 66 Q HA 0.163 4.503 4.340 0.001 0.000 0.202 66 Q C 0.535 176.462 176.000 -0.121 0.000 0.915 66 Q CA -0.040 55.563 55.803 -0.334 0.000 0.943 66 Q CB 0.079 28.564 28.738 -0.421 0.000 1.064 66 Q HN 0.679 nan 8.270 nan 0.000 0.511 67 N N 1.353 119.971 118.700 -0.137 0.000 2.485 67 N HA -0.001 4.740 4.740 0.001 0.000 0.243 67 N C 0.447 175.922 175.510 -0.058 0.000 0.987 67 N CA 0.140 53.075 53.050 -0.192 0.000 0.940 67 N CB 1.053 39.178 38.487 -0.602 0.000 1.122 67 N HN -0.011 nan 8.380 nan 0.000 0.509 68 E N 2.715 122.915 120.200 -0.001 0.000 2.153 68 E HA -0.162 4.188 4.350 0.001 0.000 0.194 68 E C 0.742 177.378 176.600 0.060 0.000 0.988 68 E CA 1.156 57.586 56.400 0.050 0.000 0.811 68 E CB 0.323 30.053 29.700 0.051 0.000 0.746 68 E HN 0.724 nan 8.360 nan 0.000 0.466 69 E N -0.127 120.102 120.200 0.048 0.000 2.072 69 E HA -0.146 4.204 4.350 0.001 0.000 0.191 69 E C 2.043 178.752 176.600 0.181 0.000 0.985 69 E CA 0.663 57.121 56.400 0.096 0.000 0.801 69 E CB -0.204 29.553 29.700 0.096 0.000 0.750 69 E HN 0.538 nan 8.360 nan 0.000 0.452 70 H N 0.323 119.411 119.070 0.029 0.000 2.353 70 H HA -0.100 4.456 4.556 0.001 0.000 0.300 70 H C 2.312 177.654 175.328 0.023 0.000 1.090 70 H CA 0.764 56.828 56.048 0.026 0.000 1.327 70 H CB 0.090 29.872 29.762 0.033 0.000 1.383 70 H HN 0.103 nan 8.280 nan 0.000 0.508 71 L N 0.152 121.474 121.223 0.166 0.000 2.072 71 L HA -0.098 4.242 4.340 0.001 0.000 0.205 71 L C 2.913 179.822 176.870 0.065 0.000 1.079 71 L CA 0.658 55.556 54.840 0.096 0.000 0.752 71 L CB -0.311 41.802 42.059 0.090 0.000 0.906 71 L HN 0.271 nan 8.230 nan 0.000 0.436 72 A N -0.053 122.808 122.820 0.069 0.000 1.933 72 A HA -0.201 4.120 4.320 0.001 0.000 0.218 72 A C 2.424 180.031 177.584 0.038 0.000 1.175 72 A CA 2.032 54.098 52.037 0.049 0.000 0.628 72 A CB -0.543 18.487 19.000 0.049 0.000 0.814 72 A HN 0.513 nan 8.150 nan 0.000 0.444 73 S N -1.217 114.510 115.700 0.045 0.000 2.548 73 S HA 0.103 4.573 4.470 0.001 0.000 0.215 73 S C 1.606 176.212 174.600 0.010 0.000 0.976 73 S CA 0.597 58.812 58.200 0.025 0.000 0.908 73 S CB -0.284 62.931 63.200 0.024 0.000 0.781 73 S HN 0.331 nan 8.310 nan 0.000 0.519 74 L N 2.514 123.746 121.223 0.015 0.000 1.989 74 L HA 0.063 4.404 4.340 0.001 0.000 0.211 74 L C 2.683 179.548 176.870 -0.009 0.000 1.071 74 L CA 2.045 56.885 54.840 0.000 0.000 0.749 74 L CB -1.212 40.852 42.059 0.009 0.000 0.890 74 L HN 0.355 nan 8.230 nan 0.000 0.431 75 A N -0.647 122.168 122.820 -0.008 0.000 1.940 75 A HA -0.117 4.203 4.320 0.001 0.000 0.219 75 A C 2.330 179.909 177.584 -0.010 0.000 1.176 75 A CA 1.696 53.725 52.037 -0.014 0.000 0.631 75 A CB -1.621 17.370 19.000 -0.015 0.000 0.814 75 A HN 0.567 nan 8.150 nan 0.000 0.446 76 G N -0.635 108.162 108.800 -0.005 0.000 2.418 76 G HA2 -0.208 3.752 3.960 0.001 0.000 0.217 76 G HA3 -0.208 3.752 3.960 0.001 0.000 0.217 76 G C 1.765 176.659 174.900 -0.009 0.000 1.158 76 G CA 0.831 45.928 45.100 -0.004 0.000 0.771 76 G HN 0.579 nan 8.290 nan 0.000 0.545 77 R N -0.213 120.279 120.500 -0.014 0.000 2.092 77 R HA 0.011 4.351 4.340 0.001 0.000 0.231 77 R C 2.626 178.914 176.300 -0.020 0.000 1.119 77 R CA 0.990 57.078 56.100 -0.020 0.000 0.970 77 R CB -0.495 29.787 30.300 -0.031 0.000 0.864 77 R HN 0.296 nan 8.270 nan 0.000 0.440 78 V N 0.667 120.570 119.914 -0.019 0.000 2.295 78 V HA -0.234 3.886 4.120 0.001 0.000 0.246 78 V C 2.147 178.232 176.094 -0.015 0.000 1.049 78 V CA 2.193 64.482 62.300 -0.018 0.000 1.024 78 V CB -0.569 31.242 31.823 -0.020 0.000 0.648 78 V HN 0.392 nan 8.190 nan 0.000 0.447 79 T N -0.586 113.961 114.554 -0.012 0.000 2.720 79 T HA -0.262 4.089 4.350 0.001 0.000 0.268 79 T C 1.862 176.557 174.700 -0.009 0.000 1.037 79 T CA 1.821 63.916 62.100 -0.009 0.000 1.144 79 T CB -0.264 68.600 68.868 -0.006 0.000 0.864 79 T HN 0.612 nan 8.240 nan 0.000 0.444 80 E N 0.836 121.031 120.200 -0.010 0.000 2.097 80 E HA -0.193 4.157 4.350 0.001 0.000 0.196 80 E C 2.352 178.945 176.600 -0.011 0.000 1.000 80 E CA 1.189 57.583 56.400 -0.010 0.000 0.804 80 E CB -0.203 29.490 29.700 -0.011 0.000 0.740 80 E HN 0.506 nan 8.360 nan 0.000 0.454 81 A N 0.967 123.779 122.820 -0.013 0.000 1.930 81 A HA -0.106 4.214 4.320 0.001 0.000 0.217 81 A C 2.138 179.715 177.584 -0.012 0.000 1.175 81 A CA 1.432 53.461 52.037 -0.014 0.000 0.627 81 A CB -0.549 18.440 19.000 -0.017 0.000 0.815 81 A HN 0.516 nan 8.150 nan 0.000 0.443 82 I N -4.811 115.752 120.570 -0.011 0.000 3.941 82 I HA 0.515 4.686 4.170 0.001 0.000 0.321 82 I C 0.827 176.940 176.117 -0.007 0.000 1.284 82 I CA 0.347 61.641 61.300 -0.010 0.000 1.226 82 I CB -0.038 37.956 38.000 -0.010 0.000 1.045 82 I HN 0.387 nan 8.210 nan 0.000 0.420 83 G N 2.047 110.843 108.800 -0.007 0.000 3.225 83 G HA2 0.172 4.132 3.960 0.001 0.000 0.686 83 G HA3 0.172 4.132 3.960 0.001 0.000 0.686 83 G C -0.126 174.771 174.900 -0.003 0.000 1.105 83 G CA -0.590 44.507 45.100 -0.005 0.000 0.831 83 G HN 0.769 nan 8.290 nan 0.000 0.578 84 A N 1.008 123.826 122.820 -0.002 0.000 2.587 84 A HA 0.636 4.957 4.320 0.001 0.000 0.235 84 A C 2.133 179.717 177.584 0.000 0.000 1.044 84 A CA 2.547 54.583 52.037 -0.001 0.000 0.754 84 A CB 0.067 19.067 19.000 -0.000 0.000 0.968 84 A HN 3.008 nan 8.150 nan 0.000 0.509 85 G N 1.986 110.787 108.800 0.002 0.000 2.241 85 G HA2 -0.259 3.702 3.960 0.001 0.000 0.244 85 G HA3 -0.259 3.702 3.960 0.001 0.000 0.244 85 G C 0.114 175.016 174.900 0.002 0.000 0.998 85 G CA 0.433 45.535 45.100 0.003 0.000 0.621 85 G HN 0.994 nan 8.290 nan 0.000 0.519 86 N N 0.567 119.267 118.700 0.001 0.000 2.473 86 N HA 0.607 5.347 4.740 0.001 0.000 0.291 86 N C -0.204 175.305 175.510 -0.001 0.000 1.083 86 N CA -0.414 52.635 53.050 -0.000 0.000 0.951 86 N CB 1.206 39.692 38.487 -0.002 0.000 1.164 86 N HN 0.232 nan 8.380 nan 0.000 0.480 87 K N 1.052 121.451 120.400 -0.001 0.000 2.352 87 K HA 0.483 4.804 4.320 0.001 0.000 0.240 87 K C -0.742 175.853 176.600 -0.008 0.000 1.017 87 K CA -0.821 55.463 56.287 -0.004 0.000 0.851 87 K CB 1.746 34.247 32.500 0.002 0.000 1.261 87 K HN 0.217 nan 8.250 nan 0.000 0.451 88 L N 1.528 122.742 121.223 -0.015 0.000 2.417 88 L HA 0.078 4.418 4.340 0.001 0.000 0.268 88 L C 0.676 177.538 176.870 -0.013 0.000 1.158 88 L CA 0.124 54.954 54.840 -0.017 0.000 0.819 88 L CB 0.421 42.465 42.059 -0.026 0.000 1.112 88 L HN 0.664 nan 8.230 nan 0.000 0.458 89 D N 1.319 121.714 120.400 -0.008 0.000 2.389 89 D HA 0.173 4.813 4.640 0.001 0.000 0.206 89 D C 0.584 176.883 176.300 -0.002 0.000 1.055 89 D CA 0.368 54.366 54.000 -0.004 0.000 0.856 89 D CB 1.334 42.135 40.800 0.001 0.000 0.957 89 D HN 0.677 nan 8.370 nan 0.000 0.509 90 G N 0.222 109.019 108.800 -0.004 0.000 2.733 90 G HA2 0.489 4.450 3.960 0.001 0.000 0.297 90 G HA3 0.489 4.450 3.960 0.001 0.000 0.297 90 G C -1.490 173.410 174.900 -0.001 0.000 1.422 90 G CA -0.341 44.761 45.100 0.004 0.000 0.942 90 G HN -0.074 nan 8.290 nan 0.000 0.510 91 V N 0.961 120.879 119.914 0.006 0.000 2.623 91 V HA 0.556 4.676 4.120 0.001 0.000 0.304 91 V C -0.474 175.651 176.094 0.051 0.000 1.054 91 V CA -0.759 61.545 62.300 0.008 0.000 0.882 91 V CB 1.847 33.654 31.823 -0.028 0.000 1.002 91 V HN 0.655 nan 8.190 nan 0.000 0.424 92 V N 4.161 124.114 119.914 0.064 0.000 2.357 92 V HA 0.383 4.503 4.120 0.001 0.000 0.284 92 V C -0.184 175.995 176.094 0.142 0.000 1.018 92 V CA -0.585 61.780 62.300 0.109 0.000 0.841 92 V CB 1.353 33.223 31.823 0.079 0.000 0.991 92 V HN 0.896 nan 8.190 nan 0.000 0.437 93 H N 3.993 123.138 119.070 0.124 0.000 2.640 93 H HA 0.376 4.932 4.556 0.001 0.000 0.297 93 H C -0.276 175.133 175.328 0.134 0.000 1.073 93 H CA 0.075 56.213 56.048 0.150 0.000 1.305 93 H CB 1.503 31.445 29.762 0.299 0.000 1.404 93 H HN 0.602 nan 8.280 nan 0.000 0.459 94 S N 7.192 122.877 115.700 -0.025 0.000 2.272 94 S HA 0.379 4.849 4.470 0.001 0.000 0.207 94 S C -0.573 174.007 174.600 -0.034 0.000 1.336 94 S CA -0.563 57.665 58.200 0.047 0.000 1.259 94 S CB -0.702 62.540 63.200 0.070 0.000 1.130 94 S HN 0.587 nan 8.310 nan 0.000 0.444 95 I N 1.583 122.074 120.570 -0.130 0.000 2.498 95 I HA 0.713 4.883 4.170 0.001 0.000 0.290 95 I C 0.243 176.408 176.117 0.079 0.000 1.032 95 I CA -0.770 60.457 61.300 -0.121 0.000 1.073 95 I CB 2.278 40.055 38.000 -0.372 0.000 1.251 95 I HN 0.484 nan 8.210 nan 0.000 0.426 96 G N 5.096 113.959 108.800 0.105 0.000 2.732 96 G HA2 0.688 4.648 3.960 0.001 0.000 0.296 96 G HA3 0.688 4.648 3.960 0.001 0.000 0.296 96 G C -2.106 172.934 174.900 0.234 0.000 1.448 96 G CA -0.400 44.799 45.100 0.166 0.000 0.911 96 G HN 0.398 nan 8.290 nan 0.000 0.528 97 F N 1.283 121.253 119.950 0.035 0.000 2.690 97 F HA 0.768 5.294 4.527 -0.001 0.000 0.311 97 F C -1.619 174.203 175.800 0.036 0.000 1.111 97 F CA -1.027 56.985 58.000 0.020 0.000 1.003 97 F CB 2.390 41.375 39.000 -0.025 0.000 1.283 97 F HN 0.665 nan 8.300 nan 0.000 0.442 98 M N 7.506 126.593 119.600 -0.854 0.000 2.277 98 M HA 0.594 5.075 4.480 0.001 0.000 0.282 98 M C -2.870 172.856 176.300 -0.958 0.000 1.074 98 M CA -2.109 52.822 55.300 -0.615 0.000 0.954 98 M CB 2.025 34.503 32.600 -0.204 0.000 1.672 98 M HN 0.242 nan 8.290 nan 0.000 0.471 99 P HA 0.098 nan 4.420 nan 0.000 0.267 99 P C -0.164 177.008 177.300 -0.214 0.000 1.201 99 P CA 0.133 63.040 63.100 -0.322 0.000 0.775 99 P CB 0.452 32.099 31.700 -0.088 0.000 0.854 100 Q N 0.657 120.385 119.800 -0.120 0.000 2.181 100 Q HA -0.163 4.178 4.340 0.001 0.000 0.205 100 Q C 1.731 177.710 176.000 -0.036 0.000 0.980 100 Q CA 2.068 57.829 55.803 -0.071 0.000 0.862 100 Q CB -0.694 28.027 28.738 -0.028 0.000 0.905 100 Q HN 0.663 nan 8.270 nan 0.000 0.429 101 T N -2.794 111.740 114.554 -0.033 0.000 2.977 101 T HA -0.074 4.276 4.350 0.001 0.000 0.271 101 T C 1.623 176.335 174.700 0.020 0.000 1.105 101 T CA 1.080 63.173 62.100 -0.011 0.000 1.116 101 T CB -0.210 68.638 68.868 -0.034 0.000 0.878 101 T HN 0.341 nan 8.240 nan 0.000 0.509 102 G N 0.043 108.850 108.800 0.012 0.000 3.088 102 G HA2 0.545 4.506 3.960 0.001 0.000 0.217 102 G HA3 0.545 4.506 3.960 0.001 0.000 0.217 102 G C 0.233 175.268 174.900 0.226 0.000 1.159 102 G CA -0.439 44.751 45.100 0.151 0.000 0.760 102 G HN 0.454 nan 8.290 nan 0.000 0.550 103 M N -1.428 118.230 119.600 0.096 0.000 2.667 103 M HA 0.558 5.038 4.480 0.001 0.000 0.286 103 M C 0.696 177.009 176.300 0.022 0.000 1.270 103 M CA -0.005 55.329 55.300 0.056 0.000 0.826 103 M CB 2.176 34.760 32.600 -0.026 0.000 1.743 103 M HN 0.306 nan 8.290 nan 0.000 0.460 104 G N 0.935 109.725 108.800 -0.017 0.000 2.539 104 G HA2 -0.262 3.698 3.960 0.001 0.000 0.256 104 G HA3 -0.262 3.698 3.960 0.001 0.000 0.256 104 G C 0.276 175.179 174.900 0.006 0.000 1.233 104 G CA 0.295 45.378 45.100 -0.030 0.000 0.936 104 G HN 1.080 nan 8.290 nan 0.000 0.571 105 I N -0.461 120.111 120.570 0.004 0.000 2.928 105 I HA 0.196 4.367 4.170 0.001 0.000 0.266 105 I C 0.956 177.093 176.117 0.034 0.000 1.234 105 I CA 1.049 62.359 61.300 0.015 0.000 1.483 105 I CB -0.407 37.599 38.000 0.009 0.000 1.097 105 I HN 0.416 nan 8.210 nan 0.000 0.455 106 N N 3.406 122.130 118.700 0.040 0.000 2.359 106 N HA 0.107 4.847 4.740 0.001 0.000 0.261 106 N C -2.386 173.178 175.510 0.090 0.000 1.267 106 N CA -0.908 52.177 53.050 0.059 0.000 0.864 106 N CB 0.260 38.780 38.487 0.055 0.000 1.063 106 N HN 0.090 nan 8.380 nan 0.000 0.474 107 P HA -0.021 nan 4.420 nan 0.000 0.266 107 P C 0.291 177.700 177.300 0.181 0.000 1.195 107 P CA -0.078 63.089 63.100 0.112 0.000 0.768 107 P CB 0.295 32.064 31.700 0.115 0.000 0.838 108 F N 3.065 123.006 119.950 -0.015 0.000 2.115 108 F HA -0.253 4.275 4.527 0.002 0.000 0.300 108 F C 1.624 177.633 175.800 0.348 0.000 1.092 108 F CA 1.796 59.821 58.000 0.041 0.000 1.245 108 F CB -0.465 38.361 39.000 -0.289 0.000 0.995 108 F HN 0.180 nan 8.300 nan 0.000 0.481 109 F N 0.437 120.552 119.950 0.275 0.000 2.502 109 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 109 F C 1.961 177.821 175.800 0.101 0.000 1.111 109 F CA 0.873 58.982 58.000 0.183 0.000 1.445 109 F CB -1.032 38.078 39.000 0.183 0.000 1.081 109 F HN 0.009 nan 8.300 nan 0.000 0.558 110 D N -0.194 120.364 120.400 0.263 0.000 2.339 110 D HA 0.141 4.781 4.640 0.001 0.000 0.217 110 D C 0.917 177.253 176.300 0.060 0.000 1.050 110 D CA 0.209 54.294 54.000 0.143 0.000 0.856 110 D CB -0.130 40.742 40.800 0.119 0.000 0.922 110 D HN 0.031 nan 8.370 nan 0.000 0.518 111 A N 2.117 124.956 122.820 0.033 0.000 2.444 111 A HA 0.382 4.702 4.320 0.001 0.000 0.273 111 A C -2.185 175.271 177.584 -0.214 0.000 1.136 111 A CA -0.935 51.019 52.037 -0.139 0.000 0.799 111 A CB 0.007 18.806 19.000 -0.335 0.000 1.081 111 A HN -0.080 nan 8.150 nan 0.000 0.509 112 P HA 0.071 nan 4.420 nan 0.000 0.271 112 P C 0.372 177.567 177.300 -0.176 0.000 1.216 112 P CA -0.160 62.870 63.100 -0.116 0.000 0.776 112 P CB 0.350 32.003 31.700 -0.077 0.000 0.881 113 Y N 3.413 123.578 120.300 -0.224 0.000 2.207 113 Y HA -0.244 4.306 4.550 0.000 0.000 0.287 113 Y C 2.289 178.072 175.900 -0.195 0.000 1.156 113 Y CA 2.140 60.088 58.100 -0.254 0.000 1.182 113 Y CB -0.913 37.436 38.460 -0.185 0.000 0.979 113 Y HN 0.444 nan 8.280 nan 0.000 0.521 114 A N -0.085 122.608 122.820 -0.212 0.000 1.940 114 A HA -0.213 4.107 4.320 0.001 0.000 0.219 114 A C 1.940 179.364 177.584 -0.268 0.000 1.176 114 A CA 2.099 53.998 52.037 -0.230 0.000 0.631 114 A CB -0.734 18.211 19.000 -0.092 0.000 0.814 114 A HN 0.511 nan 8.150 nan 0.000 0.446 115 D N -0.423 119.828 120.400 -0.247 0.000 2.103 115 D HA -0.071 4.570 4.640 0.001 0.000 0.199 115 D C 2.128 178.253 176.300 -0.292 0.000 0.978 115 D CA 1.369 55.244 54.000 -0.208 0.000 0.829 115 D CB -0.550 40.146 40.800 -0.173 0.000 0.981 115 D HN 0.186 nan 8.370 nan 0.000 0.464 116 V N 0.767 120.399 119.914 -0.471 0.000 2.282 116 V HA -0.252 3.868 4.120 0.001 0.000 0.249 116 V C 2.568 178.396 176.094 -0.443 0.000 1.057 116 V CA 2.026 64.010 62.300 -0.526 0.000 1.032 116 V CB -0.673 30.657 31.823 -0.822 0.000 0.645 116 V HN 0.197 nan 8.190 nan 0.000 0.447 117 S N -0.742 114.529 115.700 -0.715 0.000 2.382 117 S HA -0.266 4.204 4.470 0.001 0.000 0.228 117 S C 2.122 176.604 174.600 -0.196 0.000 1.027 117 S CA 2.096 59.957 58.200 -0.564 0.000 0.991 117 S CB -0.278 62.455 63.200 -0.780 0.000 0.823 117 S HN 0.651 nan 8.310 nan 0.000 0.469 118 K N 0.166 120.481 120.400 -0.143 0.000 2.057 118 K HA -0.043 4.277 4.320 0.001 0.000 0.207 118 K C 2.156 178.807 176.600 0.085 0.000 1.049 118 K CA 1.477 57.771 56.287 0.011 0.000 0.931 118 K CB -0.878 31.641 32.500 0.031 0.000 0.714 118 K HN 0.415 nan 8.250 nan 0.000 0.440 119 G N 1.263 110.088 108.800 0.042 0.000 2.418 119 G HA2 -0.202 3.759 3.960 0.001 0.000 0.217 119 G HA3 -0.202 3.759 3.960 0.001 0.000 0.217 119 G C 1.503 176.475 174.900 0.121 0.000 1.158 119 G CA 0.868 46.019 45.100 0.085 0.000 0.771 119 G HN 0.284 nan 8.290 nan 0.000 0.545 120 I N -0.383 120.242 120.570 0.091 0.000 2.394 120 I HA -0.131 4.040 4.170 0.001 0.000 0.251 120 I C 2.401 178.645 176.117 0.212 0.000 1.136 120 I CA 1.116 62.500 61.300 0.140 0.000 1.425 120 I CB -0.382 37.682 38.000 0.106 0.000 1.079 120 I HN 0.318 nan 8.210 nan 0.000 0.425 121 H N 1.231 120.335 119.070 0.055 0.000 2.290 121 H HA -0.171 4.385 4.556 0.000 0.000 0.298 121 H C 2.415 177.835 175.328 0.154 0.000 1.087 121 H CA 1.804 57.899 56.048 0.078 0.000 1.291 121 H CB 0.190 29.939 29.762 -0.023 0.000 1.369 121 H HN 0.197 nan 8.280 nan 0.000 0.492 122 I N -0.210 120.476 120.570 0.194 0.000 2.353 122 I HA -0.184 3.987 4.170 0.001 0.000 0.248 122 I C 2.199 178.440 176.117 0.207 0.000 1.119 122 I CA 0.963 62.319 61.300 0.094 0.000 1.417 122 I CB 0.018 38.029 38.000 0.017 0.000 1.078 122 I HN 0.218 nan 8.210 nan 0.000 0.421 123 S N -0.111 115.725 115.700 0.226 0.000 2.470 123 S HA 0.224 4.694 4.470 0.001 0.000 0.222 123 S C 1.684 176.414 174.600 0.218 0.000 1.024 123 S CA 0.786 59.124 58.200 0.232 0.000 0.931 123 S CB 0.470 63.781 63.200 0.186 0.000 0.791 123 S HN 0.501 nan 8.310 nan 0.000 0.513 124 A N -0.253 122.698 122.820 0.218 0.000 1.989 124 A HA 0.345 4.666 4.320 0.001 0.000 0.201 124 A C 1.595 179.306 177.584 0.212 0.000 1.720 124 A CA -0.032 52.107 52.037 0.170 0.000 0.956 124 A CB -0.991 18.105 19.000 0.159 0.000 1.094 124 A HN 0.360 nan 8.150 nan 0.000 0.561 125 Y N 2.408 122.795 120.300 0.145 0.000 2.207 125 Y HA -0.243 4.308 4.550 0.001 0.000 0.287 125 Y C 2.724 178.726 175.900 0.170 0.000 1.156 125 Y CA 2.392 60.569 58.100 0.128 0.000 1.182 125 Y CB -0.047 38.460 38.460 0.078 0.000 0.979 125 Y HN 0.406 nan 8.280 nan 0.000 0.521 126 S N -1.117 114.783 115.700 0.334 0.000 2.469 126 S HA -0.271 4.199 4.470 0.001 0.000 0.238 126 S C 1.862 176.571 174.600 0.183 0.000 0.998 126 S CA 1.012 59.374 58.200 0.271 0.000 0.957 126 S CB -1.187 62.217 63.200 0.339 0.000 0.764 126 S HN 0.653 nan 8.310 nan 0.000 0.514 127 Y N 2.401 122.647 120.300 -0.089 0.000 2.181 127 Y HA 0.057 4.607 4.550 0.000 0.000 0.288 127 Y C 2.605 178.409 175.900 -0.160 0.000 1.146 127 Y CA 0.889 58.810 58.100 -0.299 0.000 1.164 127 Y CB -0.880 37.321 38.460 -0.431 0.000 0.982 127 Y HN 0.365 nan 8.280 nan 0.000 0.515 128 A N -1.201 121.532 122.820 -0.144 0.000 1.897 128 A HA -0.117 4.203 4.320 0.001 0.000 0.215 128 A C 2.408 179.822 177.584 -0.282 0.000 1.181 128 A CA 1.645 53.535 52.037 -0.245 0.000 0.620 128 A CB -1.038 17.784 19.000 -0.296 0.000 0.821 128 A HN 0.441 nan 8.150 nan 0.000 0.443 129 S N -0.296 115.220 115.700 -0.307 0.000 2.365 129 S HA -0.204 4.266 4.470 0.001 0.000 0.225 129 S C 2.039 176.586 174.600 -0.089 0.000 1.039 129 S CA 1.924 60.030 58.200 -0.157 0.000 1.033 129 S CB -0.390 62.806 63.200 -0.006 0.000 0.887 129 S HN 0.580 nan 8.310 nan 0.000 0.447 130 M N 0.670 120.220 119.600 -0.082 0.000 2.200 130 M HA -0.042 4.439 4.480 0.001 0.000 0.265 130 M C 2.496 178.703 176.300 -0.154 0.000 1.066 130 M CA 1.217 56.471 55.300 -0.076 0.000 1.127 130 M CB -0.495 32.101 32.600 -0.006 0.000 1.379 130 M HN 0.405 nan 8.290 nan 0.000 0.420 131 A N 0.534 123.203 122.820 -0.252 0.000 1.902 131 A HA -0.218 4.102 4.320 0.001 0.000 0.217 131 A C 2.134 179.601 177.584 -0.195 0.000 1.181 131 A CA 1.968 53.848 52.037 -0.261 0.000 0.623 131 A CB -0.682 18.131 19.000 -0.313 0.000 0.818 131 A HN 0.446 nan 8.150 nan 0.000 0.443 132 K N -0.294 120.015 120.400 -0.151 0.000 2.032 132 K HA -0.138 4.182 4.320 0.001 0.000 0.209 132 K C 2.146 178.693 176.600 -0.089 0.000 1.048 132 K CA 1.381 57.607 56.287 -0.102 0.000 0.927 132 K CB -0.350 32.107 32.500 -0.072 0.000 0.712 132 K HN 0.366 nan 8.250 nan 0.000 0.441 133 A N 0.835 123.609 122.820 -0.077 0.000 1.933 133 A HA -0.078 4.242 4.320 0.001 0.000 0.218 133 A C 2.000 179.538 177.584 -0.078 0.000 1.175 133 A CA 1.262 53.267 52.037 -0.053 0.000 0.628 133 A CB -0.267 18.716 19.000 -0.028 0.000 0.814 133 A HN 0.344 nan 8.150 nan 0.000 0.444 134 L N -1.426 119.727 121.223 -0.117 0.000 2.470 134 L HA 0.163 4.503 4.340 0.001 0.000 0.219 134 L C 2.205 178.960 176.870 -0.191 0.000 1.071 134 L CA 0.008 54.774 54.840 -0.124 0.000 0.850 134 L CB -0.256 41.739 42.059 -0.107 0.000 1.040 134 L HN 0.274 nan 8.230 nan 0.000 0.475 135 L N 0.838 121.879 121.223 -0.304 0.000 2.043 135 L HA -0.189 4.152 4.340 0.001 0.000 0.212 135 L C -0.349 176.189 176.870 -0.554 0.000 1.075 135 L CA 1.717 56.209 54.840 -0.581 0.000 0.752 135 L CB -1.472 40.031 42.059 -0.927 0.000 0.891 135 L HN 0.226 nan 8.230 nan 0.000 0.432 136 P HA -0.135 nan 4.420 nan 0.000 0.225 136 P C 0.930 178.222 177.300 -0.013 0.000 1.148 136 P CA 1.291 64.371 63.100 -0.034 0.000 0.779 136 P CB -0.103 31.605 31.700 0.012 0.000 0.780 137 I N -6.595 113.938 120.570 -0.063 0.000 3.654 137 I HA 0.375 4.545 4.170 0.001 0.000 0.337 137 I C -0.074 176.019 176.117 -0.041 0.000 1.568 137 I CA -0.311 60.970 61.300 -0.032 0.000 1.115 137 I CB -0.264 37.720 38.000 -0.027 0.000 1.300 137 I HN -0.280 nan 8.210 nan 0.000 0.471 138 M N 1.220 120.785 119.600 -0.057 0.000 2.436 138 M HA 0.453 4.933 4.480 0.001 0.000 0.331 138 M C -0.503 175.803 176.300 0.010 0.000 1.135 138 M CA -0.557 54.718 55.300 -0.042 0.000 0.987 138 M CB 1.641 34.188 32.600 -0.089 0.000 1.687 138 M HN 0.103 nan 8.290 nan 0.000 0.445 139 N N 2.316 121.023 118.700 0.012 0.000 2.525 139 N HA 0.362 5.102 4.740 0.001 0.000 0.271 139 N C -2.505 173.026 175.510 0.035 0.000 1.194 139 N CA -1.260 51.805 53.050 0.026 0.000 0.964 139 N CB 0.226 38.720 38.487 0.012 0.000 1.126 139 N HN 0.259 nan 8.380 nan 0.000 0.452 140 P HA 0.050 nan 4.420 nan 0.000 0.265 140 P C 0.775 178.083 177.300 0.014 0.000 1.187 140 P CA 0.661 63.782 63.100 0.036 0.000 0.766 140 P CB 0.356 32.070 31.700 0.023 0.000 0.820 141 G N 1.319 110.125 108.800 0.011 0.000 2.179 141 G HA2 -0.172 3.789 3.960 0.001 0.000 0.260 141 G HA3 -0.172 3.789 3.960 0.001 0.000 0.260 141 G C 0.660 175.558 174.900 -0.002 0.000 0.977 141 G CA -0.123 44.974 45.100 -0.006 0.000 0.641 141 G HN 0.897 nan 8.290 nan 0.000 0.533 142 G N -0.601 108.203 108.800 0.008 0.000 2.651 142 G HA2 0.552 4.513 3.960 0.001 0.000 0.260 142 G HA3 0.552 4.513 3.960 0.001 0.000 0.260 142 G C 0.070 174.975 174.900 0.008 0.000 1.216 142 G CA 0.897 45.999 45.100 0.004 0.000 0.913 142 G HN 1.366 nan 8.290 nan 0.000 0.535 143 S N -0.883 114.822 115.700 0.008 0.000 2.619 143 S HA 0.546 5.017 4.470 0.001 0.000 0.280 143 S C -0.696 173.918 174.600 0.023 0.000 1.150 143 S CA -0.748 57.465 58.200 0.022 0.000 0.978 143 S CB 0.644 63.864 63.200 0.033 0.000 1.041 143 S HN 0.451 nan 8.310 nan 0.000 0.485 144 I N 4.363 124.952 120.570 0.032 0.000 2.377 144 I HA 0.581 4.752 4.170 0.001 0.000 0.293 144 I C -0.782 175.419 176.117 0.139 0.000 0.987 144 I CA -0.917 60.409 61.300 0.044 0.000 1.185 144 I CB 1.910 39.886 38.000 -0.040 0.000 1.341 144 I HN 0.296 nan 8.210 nan 0.000 0.455 145 V N 4.513 124.532 119.914 0.175 0.000 2.656 145 V HA 0.778 4.898 4.120 0.001 0.000 0.307 145 V C 0.267 176.533 176.094 0.287 0.000 1.051 145 V CA -0.481 61.934 62.300 0.193 0.000 0.893 145 V CB 1.847 33.741 31.823 0.118 0.000 0.999 145 V HN 0.917 nan 8.190 nan 0.000 0.426 146 G N 3.496 112.414 108.800 0.196 0.000 2.537 146 G HA2 0.707 4.667 3.960 0.001 0.000 0.308 146 G HA3 0.707 4.667 3.960 0.001 0.000 0.308 146 G C -0.999 173.925 174.900 0.040 0.000 1.237 146 G CA -0.878 44.308 45.100 0.143 0.000 0.968 146 G HN 0.377 nan 8.290 nan 0.000 0.481 147 M N 1.542 121.203 119.600 0.103 0.000 2.209 147 M HA 0.400 4.881 4.480 0.001 0.000 0.355 147 M C -1.046 175.275 176.300 0.036 0.000 1.171 147 M CA -0.871 54.473 55.300 0.072 0.000 1.069 147 M CB 1.255 33.924 32.600 0.115 0.000 1.622 147 M HN 0.553 nan 8.290 nan 0.000 0.459 148 D N 1.830 122.234 120.400 0.007 0.000 2.433 148 D HA 0.572 5.212 4.640 0.001 0.000 0.236 148 D C -1.941 174.421 176.300 0.103 0.000 1.026 148 D CA -0.298 53.702 54.000 -0.001 0.000 0.884 148 D CB 1.767 42.498 40.800 -0.116 0.000 1.384 148 D HN 0.353 nan 8.370 nan 0.000 0.477 149 F N 2.072 121.981 119.950 -0.069 0.000 2.499 149 F HA 0.250 4.777 4.527 0.001 0.000 0.333 149 F C -0.472 175.289 175.800 -0.063 0.000 1.138 149 F CA -1.172 56.779 58.000 -0.083 0.000 0.945 149 F CB 1.172 40.100 39.000 -0.119 0.000 1.181 149 F HN 0.172 nan 8.300 nan 0.000 0.435 150 D N 8.215 128.375 120.400 -0.400 0.000 2.660 150 D HA -0.012 4.628 4.640 0.001 0.000 0.253 150 D C -1.929 174.209 176.300 -0.271 0.000 1.256 150 D CA -0.639 53.205 54.000 -0.259 0.000 0.914 150 D CB 0.847 41.548 40.800 -0.165 0.000 1.137 150 D HN 0.313 nan 8.370 nan 0.000 0.542 151 P HA 0.062 nan 4.420 nan 0.000 0.269 151 P C 0.617 177.878 177.300 -0.066 0.000 1.478 151 P CA -0.107 62.943 63.100 -0.084 0.000 1.045 151 P CB 0.129 31.818 31.700 -0.018 0.000 1.512 152 S N -0.872 114.786 115.700 -0.070 0.000 2.453 152 S HA 0.032 4.502 4.470 0.001 0.000 0.231 152 S C 1.063 175.624 174.600 -0.064 0.000 1.005 152 S CA 0.226 58.396 58.200 -0.049 0.000 0.949 152 S CB -0.314 62.865 63.200 -0.035 0.000 0.774 152 S HN 0.090 nan 8.310 nan 0.000 0.510 153 R N 0.289 120.737 120.500 -0.087 0.000 2.750 153 R HA 0.723 5.063 4.340 0.001 0.000 0.281 153 R C -0.558 175.687 176.300 -0.091 0.000 0.972 153 R CA -0.335 55.711 56.100 -0.089 0.000 0.912 153 R CB 1.921 32.161 30.300 -0.099 0.000 1.187 153 R HN 0.300 nan 8.270 nan 0.000 0.464 154 A N 3.557 126.319 122.820 -0.096 0.000 2.332 154 A HA 0.603 4.923 4.320 0.001 0.000 0.258 154 A C -0.047 177.496 177.584 -0.069 0.000 1.087 154 A CA -0.238 51.735 52.037 -0.108 0.000 0.802 154 A CB 0.473 19.371 19.000 -0.169 0.000 1.042 154 A HN 0.782 nan 8.150 nan 0.000 0.489 155 M N 0.244 119.826 119.600 -0.029 0.000 2.578 155 M HA 0.588 5.069 4.480 0.001 0.000 0.276 155 M C -3.040 173.313 176.300 0.088 0.000 1.245 155 M CA -1.849 53.480 55.300 0.048 0.000 0.871 155 M CB 1.738 34.405 32.600 0.111 0.000 1.722 155 M HN 0.372 nan 8.290 nan 0.000 0.473 156 P HA 0.291 nan 4.420 nan 0.000 0.269 156 P C 0.473 177.844 177.300 0.119 0.000 1.215 156 P CA 1.038 64.180 63.100 0.070 0.000 0.780 156 P CB 1.057 32.790 31.700 0.055 0.000 0.898 157 A N 1.392 124.237 122.820 0.042 0.000 2.617 157 A HA -0.347 3.973 4.320 0.001 0.000 0.236 157 A C 1.675 179.238 177.584 -0.035 0.000 0.551 157 A CA 1.824 53.844 52.037 -0.029 0.000 1.144 157 A CB -3.050 15.875 19.000 -0.125 0.000 1.384 157 A HN 0.532 nan 8.150 nan 0.000 0.694 158 Y N 0.192 120.525 120.300 0.056 0.000 2.293 158 Y HA -0.101 4.450 4.550 0.001 0.000 0.291 158 Y C 1.841 177.794 175.900 0.089 0.000 1.137 158 Y CA 1.383 59.529 58.100 0.076 0.000 1.202 158 Y CB -0.206 38.334 38.460 0.133 0.000 0.990 158 Y HN 0.701 nan 8.280 nan 0.000 0.537 159 N N -1.551 117.268 118.700 0.198 0.000 1.211 159 N HA -0.356 4.385 4.740 0.001 0.000 0.135 159 N C 0.749 176.363 175.510 0.173 0.000 0.603 159 N CA 2.031 55.177 53.050 0.159 0.000 0.964 159 N CB -1.588 37.052 38.487 0.255 0.000 1.307 159 N HN 0.454 nan 8.380 nan 0.000 0.501 160 W N 0.251 121.721 121.300 0.283 0.000 2.465 160 W HA 0.102 4.763 4.660 0.002 0.000 0.268 160 W C 2.520 179.128 176.519 0.148 0.000 1.242 160 W CA 0.732 58.194 57.345 0.196 0.000 1.248 160 W CB -0.295 29.188 29.460 0.038 0.000 1.118 160 W HN 0.407 nan 8.180 nan 0.000 0.587 161 M N 0.148 119.937 119.600 0.315 0.000 2.229 161 M HA -0.128 4.353 4.480 0.001 0.000 0.264 161 M C 1.866 178.311 176.300 0.242 0.000 1.063 161 M CA 1.945 57.392 55.300 0.245 0.000 1.114 161 M CB -1.004 31.726 32.600 0.217 0.000 1.387 161 M HN -0.225 nan 8.290 nan 0.000 0.420 162 T N -0.220 114.478 114.554 0.239 0.000 2.746 162 T HA -0.094 4.257 4.350 0.001 0.000 0.267 162 T C 1.849 176.630 174.700 0.136 0.000 1.039 162 T CA 1.721 63.920 62.100 0.165 0.000 1.142 162 T CB -0.479 68.455 68.868 0.111 0.000 0.866 162 T HN 0.245 nan 8.240 nan 0.000 0.444 163 V N 1.862 121.875 119.914 0.165 0.000 2.332 163 V HA -0.207 3.913 4.120 0.001 0.000 0.248 163 V C 2.900 179.123 176.094 0.216 0.000 1.055 163 V CA 1.764 64.182 62.300 0.197 0.000 1.038 163 V CB -1.253 30.758 31.823 0.313 0.000 0.651 163 V HN 0.534 nan 8.190 nan 0.000 0.450 164 A N -0.450 122.514 122.820 0.239 0.000 1.940 164 A HA -0.208 4.112 4.320 0.001 0.000 0.219 164 A C 2.276 179.947 177.584 0.145 0.000 1.176 164 A CA 1.669 53.825 52.037 0.197 0.000 0.631 164 A CB -0.393 18.722 19.000 0.192 0.000 0.814 164 A HN 0.417 nan 8.150 nan 0.000 0.446 165 K N 0.252 120.731 120.400 0.132 0.000 2.097 165 K HA -0.023 4.297 4.320 0.001 0.000 0.205 165 K C 2.271 178.904 176.600 0.055 0.000 1.050 165 K CA 1.350 57.689 56.287 0.086 0.000 0.938 165 K CB -0.710 31.847 32.500 0.095 0.000 0.718 165 K HN 0.456 nan 8.250 nan 0.000 0.442 166 S N 1.283 117.025 115.700 0.070 0.000 2.370 166 S HA -0.165 4.306 4.470 0.001 0.000 0.226 166 S C 2.111 176.753 174.600 0.071 0.000 1.033 166 S CA 1.392 59.627 58.200 0.058 0.000 1.011 166 S CB -0.240 63.000 63.200 0.067 0.000 0.852 166 S HN 0.459 nan 8.310 nan 0.000 0.457 167 A N 1.290 124.170 122.820 0.100 0.000 1.902 167 A HA -0.045 4.275 4.320 0.001 0.000 0.217 167 A C 2.122 179.753 177.584 0.079 0.000 1.181 167 A CA 1.424 53.526 52.037 0.108 0.000 0.623 167 A CB -0.735 18.347 19.000 0.138 0.000 0.818 167 A HN 0.424 nan 8.150 nan 0.000 0.443 168 L N 0.246 121.497 121.223 0.047 0.000 2.042 168 L HA -0.192 4.149 4.340 0.001 0.000 0.210 168 L C 2.146 178.967 176.870 -0.081 0.000 1.076 168 L CA 2.538 57.360 54.840 -0.031 0.000 0.749 168 L CB -0.694 41.324 42.059 -0.069 0.000 0.893 168 L HN 0.533 nan 8.230 nan 0.000 0.432 169 E N -1.167 119.002 120.200 -0.053 0.000 2.085 169 E HA -0.227 4.123 4.350 0.001 0.000 0.194 169 E C 2.267 178.866 176.600 -0.002 0.000 0.994 169 E CA 1.344 57.709 56.400 -0.060 0.000 0.801 169 E CB -0.203 29.473 29.700 -0.041 0.000 0.743 169 E HN 0.541 nan 8.360 nan 0.000 0.453 170 S N 0.010 115.746 115.700 0.060 0.000 2.368 170 S HA -0.117 4.353 4.470 0.001 0.000 0.224 170 S C 2.120 176.867 174.600 0.246 0.000 1.029 170 S CA 0.734 59.023 58.200 0.148 0.000 0.988 170 S CB -0.061 63.247 63.200 0.180 0.000 0.838 170 S HN 0.058 nan 8.310 nan 0.000 0.462 171 V N 2.658 122.679 119.914 0.179 0.000 2.332 171 V HA -0.202 3.918 4.120 0.001 0.000 0.248 171 V C 2.387 178.613 176.094 0.219 0.000 1.055 171 V CA 2.200 64.624 62.300 0.207 0.000 1.038 171 V CB -1.121 30.780 31.823 0.131 0.000 0.651 171 V HN 0.594 nan 8.190 nan 0.000 0.450 172 N N 0.491 119.236 118.700 0.075 0.000 2.094 172 N HA -0.222 4.519 4.740 0.001 0.000 0.191 172 N C 1.935 177.499 175.510 0.090 0.000 1.023 172 N CA 1.800 54.883 53.050 0.056 0.000 0.857 172 N CB -0.226 38.169 38.487 -0.155 0.000 1.013 172 N HN 0.435 nan 8.380 nan 0.000 0.426 173 R N -1.375 119.147 120.500 0.036 0.000 2.115 173 R HA -0.052 4.288 4.340 0.001 0.000 0.230 173 R C 1.826 178.052 176.300 -0.123 0.000 1.111 173 R CA 1.245 57.302 56.100 -0.072 0.000 0.976 173 R CB -0.370 29.833 30.300 -0.162 0.000 0.870 173 R HN 0.302 nan 8.270 nan 0.000 0.445 174 F N -0.044 119.931 119.950 0.042 0.000 2.206 174 F HA -0.122 4.406 4.527 0.001 0.000 0.298 174 F C 2.359 178.186 175.800 0.045 0.000 1.090 174 F CA 0.795 58.819 58.000 0.041 0.000 1.323 174 F CB -0.408 38.614 39.000 0.037 0.000 1.028 174 F HN -0.251 nan 8.300 nan 0.000 0.492 175 V N 0.084 120.138 119.914 0.233 0.000 2.332 175 V HA -0.333 3.787 4.120 0.001 0.000 0.248 175 V C 2.601 178.758 176.094 0.105 0.000 1.055 175 V CA 1.736 64.123 62.300 0.146 0.000 1.038 175 V CB -1.398 30.524 31.823 0.164 0.000 0.651 175 V HN 0.362 nan 8.190 nan 0.000 0.450 176 A N -0.071 122.806 122.820 0.095 0.000 1.917 176 A HA -0.273 4.048 4.320 0.001 0.000 0.219 176 A C 2.396 180.008 177.584 0.048 0.000 1.182 176 A CA 2.069 54.140 52.037 0.057 0.000 0.633 176 A CB -0.535 18.480 19.000 0.026 0.000 0.819 176 A HN 0.512 nan 8.150 nan 0.000 0.448 177 R N -0.694 119.829 120.500 0.039 0.000 2.083 177 R HA -0.125 4.215 4.340 0.001 0.000 0.237 177 R C 2.118 178.466 176.300 0.080 0.000 1.137 177 R CA 1.456 57.582 56.100 0.043 0.000 0.951 177 R CB -0.301 30.023 30.300 0.040 0.000 0.851 177 R HN 0.527 nan 8.270 nan 0.000 0.434 178 E N 0.504 120.769 120.200 0.109 0.000 2.047 178 E HA -0.119 4.231 4.350 0.001 0.000 0.191 178 E C 1.958 178.674 176.600 0.192 0.000 0.987 178 E CA 1.316 57.798 56.400 0.137 0.000 0.799 178 E CB -0.289 29.484 29.700 0.122 0.000 0.752 178 E HN 0.322 nan 8.360 nan 0.000 0.449 179 A N 1.159 124.060 122.820 0.136 0.000 2.015 179 A HA -0.031 4.289 4.320 0.001 0.000 0.219 179 A C 2.444 180.137 177.584 0.182 0.000 1.163 179 A CA 1.613 53.737 52.037 0.144 0.000 0.646 179 A CB -0.962 18.063 19.000 0.043 0.000 0.806 179 A HN 0.321 nan 8.150 nan 0.000 0.448 180 G N 0.125 108.994 108.800 0.116 0.000 2.450 180 G HA2 -0.245 3.715 3.960 0.001 0.000 0.220 180 G HA3 -0.245 3.715 3.960 0.001 0.000 0.220 180 G C 1.558 176.497 174.900 0.066 0.000 1.130 180 G CA 1.079 46.225 45.100 0.076 0.000 0.760 180 G HN 0.623 nan 8.290 nan 0.000 0.557 181 K N -0.736 119.702 120.400 0.064 0.000 2.280 181 K HA -0.035 4.286 4.320 0.001 0.000 0.202 181 K C 1.407 177.913 176.600 -0.157 0.000 1.047 181 K CA 0.792 57.038 56.287 -0.068 0.000 0.942 181 K CB -0.139 32.275 32.500 -0.143 0.000 0.739 181 K HN 0.520 nan 8.250 nan 0.000 0.457 182 Y N -0.249 120.048 120.300 -0.004 0.000 2.458 182 Y HA 0.182 4.732 4.550 0.001 0.000 0.256 182 Y C 1.259 177.154 175.900 -0.008 0.000 1.159 182 Y CA 0.027 58.123 58.100 -0.007 0.000 1.261 182 Y CB 0.887 39.341 38.460 -0.009 0.000 1.119 182 Y HN 0.160 nan 8.280 nan 0.000 0.524 183 G N 0.833 109.698 108.800 0.110 0.000 2.198 183 G HA2 -0.257 3.703 3.960 0.001 0.000 0.260 183 G HA3 -0.257 3.703 3.960 0.001 0.000 0.260 183 G C -0.355 174.585 174.900 0.067 0.000 1.025 183 G CA 0.309 45.447 45.100 0.064 0.000 0.769 183 G HN 0.149 nan 8.290 nan 0.000 0.507 184 V N 0.199 120.168 119.914 0.091 0.000 2.513 184 V HA 0.599 4.719 4.120 0.001 0.000 0.299 184 V C 0.843 176.964 176.094 0.044 0.000 1.035 184 V CA -0.911 61.422 62.300 0.054 0.000 0.889 184 V CB 1.659 33.502 31.823 0.033 0.000 0.988 184 V HN 0.422 nan 8.190 nan 0.000 0.440 185 R N 1.838 122.357 120.500 0.032 0.000 2.500 185 R HA 0.680 5.020 4.340 0.001 0.000 0.277 185 R C -0.329 175.999 176.300 0.047 0.000 1.026 185 R CA -0.297 55.825 56.100 0.036 0.000 1.058 185 R CB 1.505 31.824 30.300 0.032 0.000 1.078 185 R HN 0.673 nan 8.270 nan 0.000 0.509 186 S N 1.427 117.166 115.700 0.064 0.000 2.672 186 S HA 0.451 4.921 4.470 0.001 0.000 0.291 186 S C -1.328 173.333 174.600 0.101 0.000 1.145 186 S CA -0.806 57.463 58.200 0.115 0.000 1.013 186 S CB 0.554 63.842 63.200 0.148 0.000 1.017 186 S HN 0.615 nan 8.310 nan 0.000 0.487 187 N N 2.991 121.753 118.700 0.104 0.000 2.525 187 N HA 0.547 5.288 4.740 0.001 0.000 0.270 187 N C -1.586 173.912 175.510 -0.019 0.000 1.321 187 N CA -0.610 52.455 53.050 0.026 0.000 0.797 187 N CB 1.706 40.204 38.487 0.019 0.000 1.529 187 N HN 0.494 nan 8.380 nan 0.000 0.491 188 L N 0.778 121.941 121.223 -0.101 0.000 2.334 188 L HA 0.613 4.953 4.340 0.001 0.000 0.273 188 L C -0.349 176.440 176.870 -0.135 0.000 1.013 188 L CA -1.100 53.654 54.840 -0.145 0.000 0.816 188 L CB 2.075 44.000 42.059 -0.224 0.000 1.278 188 L HN 0.099 nan 8.230 nan 0.000 0.431 189 V N 1.934 121.791 119.914 -0.095 0.000 2.347 189 V HA 0.431 4.552 4.120 0.001 0.000 0.280 189 V C 0.360 176.381 176.094 -0.122 0.000 1.021 189 V CA -0.551 61.693 62.300 -0.093 0.000 0.847 189 V CB 1.414 33.237 31.823 -0.000 0.000 0.990 189 V HN 0.832 nan 8.190 nan 0.000 0.444 190 A N 4.907 127.572 122.820 -0.259 0.000 2.343 190 A HA 0.772 5.092 4.320 0.001 0.000 0.305 190 A C 0.526 178.082 177.584 -0.046 0.000 1.308 190 A CA -0.027 51.879 52.037 -0.219 0.000 0.949 190 A CB 0.124 18.813 19.000 -0.518 0.000 1.148 190 A HN 1.129 nan 8.150 nan 0.000 0.545 191 A N 2.605 125.461 122.820 0.059 0.000 2.293 191 A HA 0.742 5.062 4.320 0.001 0.000 0.302 191 A C 0.890 178.471 177.584 -0.005 0.000 1.119 191 A CA 0.082 52.176 52.037 0.095 0.000 0.823 191 A CB 0.384 19.485 19.000 0.169 0.000 1.097 191 A HN 1.407 nan 8.150 nan 0.000 0.491 192 G N 0.373 108.904 108.800 -0.449 0.000 2.684 192 G HA2 0.480 4.441 3.960 0.001 0.000 0.255 192 G HA3 0.480 4.441 3.960 0.001 0.000 0.255 192 G C -2.489 172.146 174.900 -0.441 0.000 1.219 192 G CA -1.050 43.320 45.100 -1.216 0.000 0.901 192 G HN 0.584 nan 8.290 nan 0.000 0.548 193 P HA 0.251 nan 4.420 nan 0.000 0.271 193 P C -0.675 176.711 177.300 0.144 0.000 1.216 193 P CA 0.015 62.989 63.100 -0.211 0.000 0.771 193 P CB 1.253 32.805 31.700 -0.247 0.000 0.864 194 I N 3.584 124.177 120.570 0.039 0.000 2.498 194 I HA 0.250 4.420 4.170 0.001 0.000 0.290 194 I C 0.946 177.056 176.117 -0.012 0.000 1.032 194 I CA -0.996 60.329 61.300 0.041 0.000 1.073 194 I CB 1.953 39.976 38.000 0.038 0.000 1.251 194 I HN 0.178 nan 8.210 nan 0.000 0.426 195 R N 4.027 124.512 120.500 -0.025 0.000 3.641 195 R HA 0.110 4.450 4.340 0.001 0.000 0.189 195 R C 0.428 176.715 176.300 -0.022 0.000 1.706 195 R CA -0.123 55.961 56.100 -0.026 0.000 1.311 195 R CB -0.819 29.463 30.300 -0.031 0.000 1.330 195 R HN 0.738 nan 8.270 nan 0.000 0.727 196 T N -2.417 112.129 114.554 -0.013 0.000 2.732 196 T HA 0.045 4.395 4.350 0.001 0.000 0.287 196 T C 1.549 176.248 174.700 -0.003 0.000 0.993 196 T CA -0.825 61.276 62.100 0.002 0.000 0.966 196 T CB 0.833 69.710 68.868 0.015 0.000 1.047 196 T HN 0.215 nan 8.240 nan 0.000 0.527 197 L N 1.211 122.436 121.223 0.003 0.000 2.012 197 L HA 0.056 4.397 4.340 0.001 0.000 0.210 197 L C 2.812 179.682 176.870 -0.000 0.000 1.073 197 L CA 2.444 57.283 54.840 -0.001 0.000 0.748 197 L CB -1.664 40.397 42.059 0.003 0.000 0.891 197 L HN 0.925 nan 8.230 nan 0.000 0.431 198 A N -0.918 121.907 122.820 0.007 0.000 1.902 198 A HA -0.273 4.047 4.320 0.001 0.000 0.217 198 A C 2.372 179.942 177.584 -0.023 0.000 1.181 198 A CA 2.226 54.264 52.037 0.003 0.000 0.623 198 A CB -0.684 18.327 19.000 0.018 0.000 0.818 198 A HN 0.596 nan 8.150 nan 0.000 0.443 199 M N -0.505 119.077 119.600 -0.030 0.000 2.200 199 M HA -0.051 4.429 4.480 0.001 0.000 0.265 199 M C 2.068 178.345 176.300 -0.038 0.000 1.066 199 M CA 2.024 57.295 55.300 -0.049 0.000 1.127 199 M CB -0.187 32.383 32.600 -0.050 0.000 1.379 199 M HN 0.253 nan 8.290 nan 0.000 0.420 200 S N 0.708 116.393 115.700 -0.025 0.000 2.359 200 S HA -0.104 4.366 4.470 0.001 0.000 0.224 200 S C 2.057 176.646 174.600 -0.020 0.000 1.035 200 S CA 1.348 59.537 58.200 -0.019 0.000 1.018 200 S CB -0.716 62.475 63.200 -0.015 0.000 0.876 200 S HN 0.711 nan 8.310 nan 0.000 0.448 201 A N 1.284 124.093 122.820 -0.019 0.000 1.908 201 A HA -0.099 4.222 4.320 0.001 0.000 0.218 201 A C 2.063 179.632 177.584 -0.026 0.000 1.181 201 A CA 1.374 53.401 52.037 -0.017 0.000 0.627 201 A CB -0.712 18.282 19.000 -0.011 0.000 0.818 201 A HN 0.512 nan 8.150 nan 0.000 0.445 202 I N -0.658 119.888 120.570 -0.041 0.000 2.252 202 I HA -0.179 3.991 4.170 0.001 0.000 0.245 202 I C 2.294 178.381 176.117 -0.049 0.000 1.102 202 I CA 0.941 62.206 61.300 -0.059 0.000 1.385 202 I CB -0.324 37.615 38.000 -0.101 0.000 1.064 202 I HN 0.137 nan 8.210 nan 0.000 0.414 203 V N 1.144 121.034 119.914 -0.040 0.000 2.469 203 V HA -0.237 3.884 4.120 0.001 0.000 0.251 203 V C 2.362 178.447 176.094 -0.016 0.000 1.064 203 V CA 2.112 64.398 62.300 -0.023 0.000 1.066 203 V CB -1.271 30.545 31.823 -0.012 0.000 0.667 203 V HN 0.609 nan 8.190 nan 0.000 0.461 204 G N -1.161 107.630 108.800 -0.016 0.000 2.848 204 G HA2 0.314 4.274 3.960 0.001 0.000 0.208 204 G HA3 0.314 4.274 3.960 0.001 0.000 0.208 204 G C 1.178 176.071 174.900 -0.011 0.000 1.152 204 G CA 0.711 45.804 45.100 -0.011 0.000 0.789 204 G HN 1.002 nan 8.290 nan 0.000 0.531 205 G N -1.270 107.520 108.800 -0.016 0.000 2.163 205 G HA2 0.027 3.987 3.960 0.001 0.000 0.213 205 G HA3 0.027 3.987 3.960 0.001 0.000 0.213 205 G C 1.241 176.131 174.900 -0.016 0.000 0.991 205 G CA 0.815 45.906 45.100 -0.015 0.000 0.653 205 G HN 1.063 nan 8.290 nan 0.000 0.518 206 A N -0.695 122.114 122.820 -0.019 0.000 2.024 206 A HA 0.326 4.646 4.320 0.001 0.000 0.220 206 A C 1.870 179.443 177.584 -0.019 0.000 1.164 206 A CA 1.959 53.986 52.037 -0.016 0.000 0.643 206 A CB -0.113 18.878 19.000 -0.015 0.000 0.806 206 A HN 0.944 nan 8.150 nan 0.000 0.451 207 L N -1.311 119.895 121.223 -0.029 0.000 2.965 207 L HA 0.455 4.795 4.340 0.001 0.000 0.254 207 L C 0.722 177.578 176.870 -0.023 0.000 1.220 207 L CA 0.901 55.723 54.840 -0.031 0.000 1.023 207 L CB -0.076 41.951 42.059 -0.054 0.000 1.355 207 L HN 0.579 nan 8.230 nan 0.000 0.545 208 G N -0.373 108.418 108.800 -0.016 0.000 2.674 208 G HA2 -0.125 3.836 3.960 0.001 0.000 0.686 208 G HA3 -0.125 3.836 3.960 0.001 0.000 0.686 208 G C 0.306 175.199 174.900 -0.011 0.000 1.195 208 G CA -0.101 44.993 45.100 -0.010 0.000 0.776 208 G HN 0.078 nan 8.290 nan 0.000 0.654 209 E N 0.294 120.490 120.200 -0.005 0.000 2.106 209 E HA -0.090 4.261 4.350 0.001 0.000 0.192 209 E C 1.991 178.588 176.600 -0.004 0.000 0.984 209 E CA 2.315 58.712 56.400 -0.004 0.000 0.806 209 E CB -0.077 29.623 29.700 0.000 0.000 0.750 209 E HN 0.673 nan 8.360 nan 0.000 0.458 210 E N -0.655 119.544 120.200 -0.002 0.000 2.072 210 E HA -0.151 4.199 4.350 0.001 0.000 0.191 210 E C 1.918 178.514 176.600 -0.006 0.000 0.985 210 E CA 0.931 57.330 56.400 -0.001 0.000 0.801 210 E CB -0.188 29.513 29.700 0.002 0.000 0.750 210 E HN 0.365 nan 8.360 nan 0.000 0.452 211 A N 0.688 123.498 122.820 -0.016 0.000 1.902 211 A HA -0.094 4.226 4.320 0.001 0.000 0.217 211 A C 2.364 179.924 177.584 -0.041 0.000 1.181 211 A CA 1.676 53.692 52.037 -0.035 0.000 0.623 211 A CB -1.077 17.892 19.000 -0.052 0.000 0.818 211 A HN 0.423 nan 8.150 nan 0.000 0.443 212 G N -0.361 108.420 108.800 -0.031 0.000 2.446 212 G HA2 -0.038 3.922 3.960 0.001 0.000 0.217 212 G HA3 -0.038 3.922 3.960 0.001 0.000 0.217 212 G C 1.765 176.661 174.900 -0.007 0.000 1.168 212 G CA 1.574 46.658 45.100 -0.026 0.000 0.771 212 G HN 0.802 nan 8.290 nan 0.000 0.551 213 A N 0.364 123.185 122.820 0.002 0.000 1.902 213 A HA -0.083 4.238 4.320 0.001 0.000 0.217 213 A C 2.357 179.957 177.584 0.027 0.000 1.181 213 A CA 2.001 54.047 52.037 0.014 0.000 0.623 213 A CB -0.449 18.559 19.000 0.013 0.000 0.818 213 A HN 0.461 nan 8.150 nan 0.000 0.443 214 Q N -0.667 119.147 119.800 0.024 0.000 2.084 214 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 214 Q C 1.954 177.999 176.000 0.075 0.000 0.978 214 Q CA 1.321 57.151 55.803 0.046 0.000 0.844 214 Q CB -0.257 28.505 28.738 0.039 0.000 0.898 214 Q HN 0.584 nan 8.270 nan 0.000 0.426 215 I N 0.777 121.374 120.570 0.045 0.000 2.286 215 I HA -0.253 3.917 4.170 0.001 0.000 0.248 215 I C 2.357 178.528 176.117 0.090 0.000 1.115 215 I CA 1.468 62.809 61.300 0.069 0.000 1.392 215 I CB -1.132 36.843 38.000 -0.042 0.000 1.065 215 I HN 0.344 nan 8.210 nan 0.000 0.418 216 Q N 0.713 120.549 119.800 0.059 0.000 2.119 216 Q HA -0.155 4.186 4.340 0.001 0.000 0.201 216 Q C 2.432 178.487 176.000 0.091 0.000 0.972 216 Q CA 1.273 57.116 55.803 0.066 0.000 0.847 216 Q CB 0.037 28.800 28.738 0.043 0.000 0.903 216 Q HN 0.451 nan 8.270 nan 0.000 0.433 217 L N 0.326 121.602 121.223 0.089 0.000 2.046 217 L HA -0.192 4.148 4.340 0.001 0.000 0.208 217 L C 2.448 179.403 176.870 0.141 0.000 1.077 217 L CA 0.512 55.411 54.840 0.098 0.000 0.747 217 L CB -0.455 41.650 42.059 0.077 0.000 0.896 217 L HN 0.421 nan 8.230 nan 0.000 0.432 218 L N 0.380 121.708 121.223 0.176 0.000 1.989 218 L HA -0.266 4.075 4.340 0.001 0.000 0.211 218 L C 2.390 179.452 176.870 0.320 0.000 1.071 218 L CA 2.084 57.081 54.840 0.262 0.000 0.749 218 L CB -0.700 41.558 42.059 0.331 0.000 0.890 218 L HN 0.380 nan 8.230 nan 0.000 0.431 219 E N -0.287 120.065 120.200 0.253 0.000 2.085 219 E HA -0.263 4.087 4.350 0.001 0.000 0.194 219 E C 1.934 178.704 176.600 0.283 0.000 0.994 219 E CA 1.659 58.209 56.400 0.250 0.000 0.801 219 E CB -0.073 29.727 29.700 0.166 0.000 0.743 219 E HN 0.622 nan 8.360 nan 0.000 0.453 220 E N -0.013 120.311 120.200 0.206 0.000 2.072 220 E HA -0.128 4.223 4.350 0.001 0.000 0.191 220 E C 2.229 178.940 176.600 0.186 0.000 0.985 220 E CA 0.897 57.402 56.400 0.175 0.000 0.801 220 E CB -0.193 29.578 29.700 0.118 0.000 0.750 220 E HN 0.325 nan 8.360 nan 0.000 0.452 221 G N 0.853 109.762 108.800 0.182 0.000 2.422 221 G HA2 -0.229 3.731 3.960 0.001 0.000 0.218 221 G HA3 -0.229 3.731 3.960 0.001 0.000 0.218 221 G C 1.114 176.105 174.900 0.150 0.000 1.140 221 G CA 0.114 45.293 45.100 0.131 0.000 0.775 221 G HN 0.257 nan 8.290 nan 0.000 0.545 222 W N 1.513 122.844 121.300 0.052 0.000 2.354 222 W HA -0.109 4.551 4.660 0.001 0.000 0.315 222 W C 2.064 178.634 176.519 0.085 0.000 1.206 222 W CA 1.862 59.223 57.345 0.026 0.000 1.290 222 W CB -0.493 28.970 29.460 0.005 0.000 1.152 222 W HN 0.380 nan 8.180 nan 0.000 0.489 223 D N -0.266 120.418 120.400 0.473 0.000 2.144 223 D HA -0.239 4.401 4.640 0.001 0.000 0.199 223 D C 2.134 178.559 176.300 0.210 0.000 0.984 223 D CA 1.936 56.163 54.000 0.378 0.000 0.834 223 D CB -0.281 40.706 40.800 0.311 0.000 0.955 223 D HN 0.225 nan 8.370 nan 0.000 0.465 224 Q N -0.401 119.489 119.800 0.151 0.000 2.061 224 Q HA -0.128 4.213 4.340 0.001 0.000 0.204 224 Q C 2.460 178.480 176.000 0.034 0.000 0.984 224 Q CA 1.225 57.076 55.803 0.079 0.000 0.846 224 Q CB -0.068 28.706 28.738 0.060 0.000 0.902 224 Q HN 0.298 nan 8.270 nan 0.000 0.421 225 R N 0.368 120.862 120.500 -0.009 0.000 2.090 225 R HA 0.065 4.406 4.340 0.001 0.000 0.228 225 R C 0.632 176.887 176.300 -0.074 0.000 1.110 225 R CA 0.490 56.538 56.100 -0.087 0.000 0.973 225 R CB -0.177 29.997 30.300 -0.211 0.000 0.869 225 R HN 0.085 nan 8.270 nan 0.000 0.440 226 A N 2.385 125.196 122.820 -0.014 0.000 2.515 226 A HA 0.127 4.447 4.320 0.001 0.000 0.263 226 A C -1.725 175.893 177.584 0.057 0.000 1.096 226 A CA -1.037 51.026 52.037 0.045 0.000 0.769 226 A CB 0.228 19.357 19.000 0.215 0.000 1.040 226 A HN 0.012 nan 8.150 nan 0.000 0.505 227 P HA -0.139 nan 4.420 nan 0.000 0.220 227 P C 0.893 178.225 177.300 0.053 0.000 1.148 227 P CA 1.188 64.302 63.100 0.024 0.000 0.803 227 P CB -0.018 31.683 31.700 0.001 0.000 0.782 228 I N -6.071 114.551 120.570 0.087 0.000 3.914 228 I HA 0.493 4.663 4.170 0.001 0.000 0.333 228 I C 0.612 176.809 176.117 0.134 0.000 1.449 228 I CA -0.387 60.972 61.300 0.098 0.000 1.135 228 I CB -0.455 37.605 38.000 0.100 0.000 1.073 228 I HN -0.079 nan 8.210 nan 0.000 0.401 229 G N 1.408 110.306 108.800 0.163 0.000 2.829 229 G HA2 -0.276 3.685 3.960 0.001 0.000 0.628 229 G HA3 -0.276 3.685 3.960 0.001 0.000 0.628 229 G C -1.270 173.852 174.900 0.369 0.000 1.412 229 G CA -0.133 45.094 45.100 0.212 0.000 0.864 229 G HN 0.559 nan 8.290 nan 0.000 0.544 230 W N 1.744 123.127 121.300 0.138 0.000 3.042 230 W HA 0.540 5.200 4.660 0.000 0.000 0.337 230 W C -1.091 175.479 176.519 0.084 0.000 1.086 230 W CA -0.879 56.556 57.345 0.150 0.000 1.236 230 W CB 1.992 31.626 29.460 0.289 0.000 1.381 230 W HN 0.666 nan 8.180 nan 0.000 0.472 231 N N 6.054 124.334 118.700 -0.699 0.000 2.609 231 N HA 0.123 4.863 4.740 0.001 0.000 0.234 231 N C 1.131 176.177 175.510 -0.773 0.000 1.001 231 N CA -0.315 52.411 53.050 -0.541 0.000 0.926 231 N CB 0.806 39.083 38.487 -0.351 0.000 1.130 231 N HN 0.564 nan 8.380 nan 0.000 0.510 232 M N 1.382 120.705 119.600 -0.462 0.000 2.446 232 M HA -0.008 4.472 4.480 0.001 0.000 0.263 232 M C 0.462 176.645 176.300 -0.195 0.000 1.066 232 M CA 1.329 56.489 55.300 -0.234 0.000 1.087 232 M CB -0.108 32.503 32.600 0.018 0.000 1.406 232 M HN 0.142 nan 8.290 nan 0.000 0.459 233 K N 0.418 120.696 120.400 -0.203 0.000 2.444 233 K HA 0.073 4.393 4.320 0.001 0.000 0.193 233 K C -0.330 176.154 176.600 -0.193 0.000 1.024 233 K CA 0.165 56.362 56.287 -0.151 0.000 1.077 233 K CB 0.146 32.584 32.500 -0.103 0.000 0.833 233 K HN 0.274 nan 8.250 nan 0.000 0.517 234 D N 0.158 120.387 120.400 -0.284 0.000 2.454 234 D HA 0.235 4.875 4.640 0.001 0.000 0.247 234 D C 0.095 176.191 176.300 -0.339 0.000 1.129 234 D CA -0.397 53.430 54.000 -0.288 0.000 0.877 234 D CB 1.430 42.078 40.800 -0.255 0.000 1.082 234 D HN 0.046 nan 8.370 nan 0.000 0.537 235 A N 2.738 125.327 122.820 -0.385 0.000 2.208 235 A HA 0.014 4.335 4.320 0.001 0.000 0.209 235 A C 1.892 179.362 177.584 -0.190 0.000 1.161 235 A CA 0.669 52.514 52.037 -0.321 0.000 0.782 235 A CB -0.208 18.519 19.000 -0.455 0.000 0.816 235 A HN 0.563 nan 8.150 nan 0.000 0.477 236 T N 1.420 115.875 114.554 -0.165 0.000 2.720 236 T HA -0.093 4.257 4.350 0.001 0.000 0.268 236 T C -0.295 174.407 174.700 0.003 0.000 1.037 236 T CA 1.973 64.057 62.100 -0.026 0.000 1.144 236 T CB -0.988 67.881 68.868 0.001 0.000 0.864 236 T HN 0.414 nan 8.240 nan 0.000 0.444 237 P HA 0.019 nan 4.420 nan 0.000 0.218 237 P C 1.570 178.928 177.300 0.096 0.000 1.149 237 P CA 0.481 63.603 63.100 0.036 0.000 0.817 237 P CB -0.170 31.542 31.700 0.020 0.000 0.785 238 V N 0.323 120.299 119.914 0.105 0.000 2.307 238 V HA -0.223 3.897 4.120 0.001 0.000 0.245 238 V C 2.499 178.658 176.094 0.107 0.000 1.045 238 V CA 2.212 64.598 62.300 0.143 0.000 1.024 238 V CB -1.726 30.194 31.823 0.162 0.000 0.651 238 V HN 0.093 nan 8.190 nan 0.000 0.449 239 A N -0.073 122.802 122.820 0.092 0.000 1.908 239 A HA -0.254 4.066 4.320 0.001 0.000 0.218 239 A C 2.274 179.907 177.584 0.081 0.000 1.181 239 A CA 2.057 54.153 52.037 0.098 0.000 0.627 239 A CB -0.447 18.628 19.000 0.125 0.000 0.818 239 A HN 0.567 nan 8.150 nan 0.000 0.445 240 K N -0.872 119.572 120.400 0.073 0.000 2.097 240 K HA -0.091 4.229 4.320 0.001 0.000 0.206 240 K C 2.053 178.695 176.600 0.070 0.000 1.049 240 K CA 1.712 58.037 56.287 0.063 0.000 0.933 240 K CB -0.416 32.115 32.500 0.052 0.000 0.717 240 K HN 0.481 nan 8.250 nan 0.000 0.442 241 T N 1.080 115.683 114.554 0.082 0.000 2.746 241 T HA -0.102 4.248 4.350 0.001 0.000 0.267 241 T C 2.044 176.792 174.700 0.079 0.000 1.039 241 T CA 1.120 63.271 62.100 0.085 0.000 1.142 241 T CB -0.194 68.734 68.868 0.100 0.000 0.866 241 T HN -0.054 nan 8.240 nan 0.000 0.444 242 V N 0.967 120.928 119.914 0.079 0.000 2.343 242 V HA -0.208 3.912 4.120 0.001 0.000 0.247 242 V C 2.825 178.963 176.094 0.074 0.000 1.051 242 V CA 1.357 63.702 62.300 0.076 0.000 1.036 242 V CB -0.790 31.081 31.823 0.080 0.000 0.654 242 V HN 0.604 nan 8.190 nan 0.000 0.451 243 C N 0.177 119.520 119.300 0.072 0.000 2.425 243 C HA -0.069 4.391 4.460 0.001 0.000 0.277 243 C C 3.078 178.120 174.990 0.087 0.000 1.280 243 C CA 0.644 59.705 59.018 0.071 0.000 1.744 243 C CB -1.372 26.404 27.740 0.061 0.000 1.989 243 C HN 0.636 nan 8.230 nan 0.000 0.491 244 A N 0.184 123.058 122.820 0.089 0.000 1.940 244 A HA -0.129 4.191 4.320 0.001 0.000 0.219 244 A C 2.080 179.737 177.584 0.123 0.000 1.176 244 A CA 1.474 53.578 52.037 0.113 0.000 0.631 244 A CB -0.567 18.491 19.000 0.096 0.000 0.814 244 A HN 0.624 nan 8.150 nan 0.000 0.446 245 L N -0.871 120.409 121.223 0.095 0.000 2.291 245 L HA -0.030 4.311 4.340 0.001 0.000 0.214 245 L C 2.082 178.997 176.870 0.076 0.000 1.120 245 L CA 0.487 55.376 54.840 0.082 0.000 0.799 245 L CB -0.193 41.906 42.059 0.068 0.000 0.925 245 L HN 0.361 nan 8.230 nan 0.000 0.446 246 L N -1.178 120.091 121.223 0.077 0.000 2.492 246 L HA 0.012 4.352 4.340 0.001 0.000 0.223 246 L C 1.673 178.584 176.870 0.068 0.000 1.132 246 L CA -0.113 54.765 54.840 0.064 0.000 0.850 246 L CB -0.261 41.832 42.059 0.058 0.000 0.966 246 L HN 0.279 nan 8.230 nan 0.000 0.454 247 S N -1.470 114.292 115.700 0.103 0.000 2.652 247 S HA 0.089 4.559 4.470 0.001 0.000 0.267 247 S C 0.603 175.239 174.600 0.060 0.000 1.201 247 S CA -0.608 57.672 58.200 0.132 0.000 0.996 247 S CB 0.693 64.061 63.200 0.281 0.000 1.054 247 S HN 0.090 nan 8.310 nan 0.000 0.561 248 D N -0.759 119.616 120.400 -0.041 0.000 2.325 248 D HA 0.114 4.754 4.640 0.001 0.000 0.225 248 D C 0.124 176.183 176.300 -0.402 0.000 1.096 248 D CA 0.299 54.146 54.000 -0.256 0.000 0.844 248 D CB -0.201 40.359 40.800 -0.400 0.000 0.925 248 D HN 0.654 nan 8.370 nan 0.000 0.513 249 W N 0.206 121.518 121.300 0.020 0.000 3.278 249 W HA 0.266 4.926 4.660 0.000 0.000 0.308 249 W C 0.598 177.131 176.519 0.022 0.000 1.253 249 W CA -0.136 57.221 57.345 0.021 0.000 1.759 249 W CB 0.483 29.956 29.460 0.022 0.000 1.093 249 W HN -0.170 nan 8.180 nan 0.000 0.648 250 L N 2.371 123.685 121.223 0.151 0.000 2.732 250 L HA 0.265 4.605 4.340 0.001 0.000 0.246 250 L C -1.475 175.420 176.870 0.042 0.000 1.407 250 L CA -1.064 53.837 54.840 0.101 0.000 0.861 250 L CB 0.831 42.952 42.059 0.103 0.000 1.161 250 L HN -0.260 nan 8.230 nan 0.000 0.510 251 P HA 0.009 nan 4.420 nan 0.000 0.241 251 P C 0.866 178.162 177.300 -0.006 0.000 1.191 251 P CA 0.473 63.558 63.100 -0.024 0.000 0.771 251 P CB 0.613 32.269 31.700 -0.074 0.000 0.929 252 A N -0.769 122.056 122.820 0.009 0.000 2.574 252 A HA 0.338 4.659 4.320 0.001 0.000 0.283 252 A C 0.366 177.962 177.584 0.019 0.000 1.270 252 A CA 0.033 52.076 52.037 0.011 0.000 0.945 252 A CB -0.295 18.712 19.000 0.011 0.000 1.127 252 A HN 0.018 nan 8.150 nan 0.000 0.522 253 T N 0.615 115.184 114.554 0.024 0.000 2.772 253 T HA 0.573 4.923 4.350 0.001 0.000 0.288 253 T C -0.522 174.193 174.700 0.024 0.000 0.994 253 T CA -0.107 62.010 62.100 0.027 0.000 0.951 253 T CB 1.296 70.187 68.868 0.038 0.000 0.933 253 T HN 0.191 nan 8.240 nan 0.000 0.447 254 T N 1.232 115.796 114.554 0.018 0.000 2.889 254 T HA 0.548 4.899 4.350 0.001 0.000 0.315 254 T C 0.708 175.413 174.700 0.007 0.000 1.291 254 T CA 0.563 62.674 62.100 0.018 0.000 1.028 254 T CB 1.024 69.904 68.868 0.021 0.000 1.235 254 T HN 1.000 nan 8.240 nan 0.000 0.491 255 G N 2.730 111.537 108.800 0.011 0.000 2.179 255 G HA2 -0.151 3.809 3.960 0.001 0.000 0.257 255 G HA3 -0.151 3.809 3.960 0.001 0.000 0.257 255 G C -0.178 174.709 174.900 -0.022 0.000 1.010 255 G CA 0.574 45.670 45.100 -0.008 0.000 0.736 255 G HN 0.793 nan 8.290 nan 0.000 0.513 256 D N -0.857 119.531 120.400 -0.019 0.000 2.525 256 D HA 0.745 5.385 4.640 0.001 0.000 0.249 256 D C 0.146 176.405 176.300 -0.069 0.000 1.072 256 D CA -0.557 53.427 54.000 -0.026 0.000 1.067 256 D CB 1.508 42.307 40.800 -0.002 0.000 1.282 256 D HN 0.118 nan 8.370 nan 0.000 0.587 257 I N 1.757 122.271 120.570 -0.094 0.000 2.447 257 I HA 0.281 4.451 4.170 0.001 0.000 0.287 257 I C -0.517 175.444 176.117 -0.260 0.000 1.023 257 I CA -0.688 60.463 61.300 -0.248 0.000 1.083 257 I CB 2.008 39.772 38.000 -0.393 0.000 1.245 257 I HN 0.125 nan 8.210 nan 0.000 0.434 258 I N 6.359 126.778 120.570 -0.252 0.000 2.354 258 I HA 0.250 4.420 4.170 0.001 0.000 0.292 258 I C -0.707 175.277 176.117 -0.221 0.000 0.989 258 I CA -0.651 60.580 61.300 -0.115 0.000 1.188 258 I CB 1.051 39.044 38.000 -0.012 0.000 1.342 258 I HN 0.403 nan 8.210 nan 0.000 0.457 259 Y N 4.431 124.713 120.300 -0.031 0.000 2.425 259 Y HA 0.440 4.991 4.550 0.001 0.000 0.347 259 Y C 0.784 176.711 175.900 0.045 0.000 0.976 259 Y CA -0.617 57.445 58.100 -0.063 0.000 1.190 259 Y CB 1.115 39.445 38.460 -0.217 0.000 1.136 259 Y HN 0.634 nan 8.280 nan 0.000 0.517 260 A N 3.186 126.098 122.820 0.154 0.000 2.969 260 A HA 0.346 4.667 4.320 0.001 0.000 0.328 260 A C -0.011 177.700 177.584 0.211 0.000 1.355 260 A CA -0.476 51.692 52.037 0.219 0.000 1.018 260 A CB -0.487 18.641 19.000 0.213 0.000 1.159 260 A HN 0.762 nan 8.150 nan 0.000 0.505 261 D N -0.102 120.400 120.400 0.169 0.000 2.594 261 D HA 0.212 4.853 4.640 0.001 0.000 0.256 261 D C 0.900 177.281 176.300 0.135 0.000 1.393 261 D CA 0.507 54.449 54.000 -0.097 0.000 0.797 261 D CB -0.430 40.492 40.800 0.203 0.000 1.110 261 D HN 1.015 nan 8.370 nan 0.000 0.495 262 G N 0.332 109.357 108.800 0.375 0.000 2.184 262 G HA2 -0.126 3.835 3.960 0.001 0.000 0.264 262 G HA3 -0.126 3.835 3.960 0.001 0.000 0.264 262 G C 1.256 176.271 174.900 0.191 0.000 0.975 262 G CA 0.637 45.974 45.100 0.395 0.000 0.642 262 G HN 1.458 nan 8.290 nan 0.000 0.536 263 G N -1.085 107.795 108.800 0.134 0.000 2.157 263 G HA2 0.113 4.073 3.960 0.001 0.000 0.248 263 G HA3 0.113 4.073 3.960 0.001 0.000 0.248 263 G C 1.625 176.448 174.900 -0.128 0.000 0.979 263 G CA 1.251 46.362 45.100 0.018 0.000 0.650 263 G HN 2.065 nan 8.290 nan 0.000 0.529 264 A N 0.673 123.380 122.820 -0.189 0.000 1.940 264 A HA -0.087 4.233 4.320 0.001 0.000 0.219 264 A C 1.992 179.266 177.584 -0.516 0.000 1.176 264 A CA 2.308 54.053 52.037 -0.486 0.000 0.631 264 A CB -0.741 17.574 19.000 -1.142 0.000 0.814 264 A HN 1.407 nan 8.150 nan 0.000 0.446 265 H N -0.957 117.801 119.070 -0.519 0.000 2.546 265 H HA 0.007 4.563 4.556 0.001 0.000 0.277 265 H C 0.103 175.199 175.328 -0.386 0.000 1.004 265 H CA 1.217 56.971 56.048 -0.490 0.000 1.231 265 H CB -0.273 29.203 29.762 -0.477 0.000 1.382 265 H HN 0.429 nan 8.280 nan 0.000 0.580 266 D N 0.982 120.877 120.400 -0.842 0.000 2.349 266 D HA 0.059 4.700 4.640 0.001 0.000 0.214 266 D C 0.008 176.085 176.300 -0.372 0.000 1.063 266 D CA 0.198 53.799 54.000 -0.665 0.000 0.847 266 D CB 0.676 41.125 40.800 -0.585 0.000 0.933 266 D HN 0.407 nan 8.370 nan 0.000 0.513 267 Q N 0.800 120.403 119.800 -0.327 0.000 2.356 267 Q HA 0.228 4.568 4.340 0.001 0.000 0.270 267 Q C 0.489 176.359 176.000 -0.216 0.000 1.058 267 Q CA -0.598 55.067 55.803 -0.230 0.000 0.802 267 Q CB 2.959 31.580 28.738 -0.195 0.000 1.303 267 Q HN 0.018 nan 8.270 nan 0.000 0.444 268 L N 1.780 122.905 121.223 -0.164 0.000 2.200 268 L HA 0.300 4.641 4.340 0.001 0.000 0.200 268 L C -0.024 176.773 176.870 -0.121 0.000 1.072 268 L CA 1.416 56.170 54.840 -0.144 0.000 0.787 268 L CB 0.276 42.266 42.059 -0.115 0.000 0.957 268 L HN 0.597 nan 8.230 nan 0.000 0.459 269 L N 0.000 121.163 121.223 -0.099 0.000 2.949 269 L HA 0.000 4.340 4.340 0.001 0.000 0.249 269 L CA 0.000 54.795 54.840 -0.076 0.000 0.813 269 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502