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 3hbt_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRXXXXX XXXXXXDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEXG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AGPSIVHRKC F 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.746 174.700 0.077 0.000 1.109 5 T CA 0.000 62.103 62.100 0.005 0.000 1.349 5 T CB 0.000 68.818 68.868 -0.083 0.000 0.612 6 T N 2.861 117.529 114.554 0.191 0.000 2.899 6 T HA 0.660 5.009 4.350 -0.002 0.000 0.295 6 T C 0.809 175.641 174.700 0.219 0.000 1.033 6 T CA -0.054 62.165 62.100 0.199 0.000 1.084 6 T CB 0.822 69.812 68.868 0.204 0.000 0.979 6 T HN 1.160 nan 8.240 nan 0.000 0.532 7 A N 2.433 125.338 122.820 0.142 0.000 2.304 7 A HA 0.704 5.023 4.320 -0.002 0.000 0.301 7 A C -0.348 177.273 177.584 0.062 0.000 1.132 7 A CA -0.772 51.307 52.037 0.071 0.000 0.819 7 A CB 0.251 19.342 19.000 0.152 0.000 1.094 7 A HN 0.810 nan 8.150 nan 0.000 0.492 8 L N 2.080 123.291 121.223 -0.020 0.000 2.282 8 L HA 0.491 4.830 4.340 -0.002 0.000 0.288 8 L C -0.732 176.128 176.870 -0.017 0.000 1.033 8 L CA -0.842 53.946 54.840 -0.086 0.000 0.807 8 L CB 1.404 43.380 42.059 -0.137 0.000 1.209 8 L HN 0.363 nan 8.230 nan 0.000 0.423 9 V N 2.222 122.108 119.914 -0.048 0.000 2.394 9 V HA 0.269 4.388 4.120 -0.002 0.000 0.282 9 V C -0.272 175.870 176.094 0.081 0.000 1.031 9 V CA -0.418 61.786 62.300 -0.159 0.000 0.881 9 V CB 1.646 33.020 31.823 -0.748 0.000 0.982 9 V HN 0.908 nan 8.190 nan 0.000 0.451 10 C N 4.711 124.049 119.300 0.064 0.000 2.455 10 C HA 0.491 4.950 4.460 -0.002 0.000 0.321 10 C C -0.561 174.529 174.990 0.166 0.000 1.102 10 C CA -0.708 58.401 59.018 0.151 0.000 1.413 10 C CB -0.026 27.755 27.740 0.069 0.000 1.952 10 C HN 0.964 nan 8.230 nan 0.000 0.428 11 D N 4.343 124.882 120.400 0.231 0.000 2.359 11 D HA 0.272 4.911 4.640 -0.002 0.000 0.230 11 D C -0.216 176.155 176.300 0.119 0.000 1.118 11 D CA 0.202 54.312 54.000 0.184 0.000 0.844 11 D CB 0.609 41.566 40.800 0.260 0.000 1.059 11 D HN 0.589 nan 8.370 nan 0.000 0.493 12 N N 2.855 121.620 118.700 0.109 0.000 2.419 12 N HA 0.479 5.218 4.740 -0.002 0.000 0.264 12 N C 0.060 175.579 175.510 0.016 0.000 1.031 12 N CA -0.357 52.716 53.050 0.038 0.000 0.951 12 N CB 1.871 40.398 38.487 0.067 0.000 1.101 12 N HN 0.451 nan 8.380 nan 0.000 0.488 13 G N -0.084 108.701 108.800 -0.025 0.000 2.537 13 G HA2 0.285 4.244 3.960 -0.002 0.000 0.308 13 G HA3 0.285 4.244 3.960 -0.002 0.000 0.308 13 G C 0.551 175.448 174.900 -0.005 0.000 1.237 13 G CA -0.472 44.627 45.100 -0.001 0.000 0.968 13 G HN 0.383 nan 8.290 nan 0.000 0.481 14 S N 0.105 115.819 115.700 0.024 0.000 2.383 14 S HA -0.106 4.363 4.470 -0.002 0.000 0.229 14 S C 2.203 176.894 174.600 0.151 0.000 1.030 14 S CA 1.771 60.003 58.200 0.054 0.000 1.002 14 S CB -0.107 63.102 63.200 0.015 0.000 0.829 14 S HN 0.849 nan 8.310 nan 0.000 0.467 15 G N -0.259 108.604 108.800 0.105 0.000 2.720 15 G HA2 0.442 4.401 3.960 -0.002 0.000 0.204 15 G HA3 0.442 4.401 3.960 -0.002 0.000 0.204 15 G C 0.219 175.130 174.900 0.018 0.000 1.113 15 G CA -0.194 44.994 45.100 0.146 0.000 0.805 15 G HN 0.320 nan 8.290 nan 0.000 0.536 16 L N 1.119 122.321 121.223 -0.034 0.000 2.381 16 L HA 0.542 4.881 4.340 -0.002 0.000 0.268 16 L C -0.893 175.851 176.870 -0.211 0.000 0.997 16 L CA -1.059 53.709 54.840 -0.120 0.000 0.818 16 L CB 2.952 44.983 42.059 -0.047 0.000 1.310 16 L HN -0.229 nan 8.230 nan 0.000 0.416 17 V N 2.385 122.019 119.914 -0.466 0.000 2.432 17 V HA 0.322 4.441 4.120 -0.002 0.000 0.275 17 V C -0.255 175.604 176.094 -0.393 0.000 1.043 17 V CA -0.557 61.419 62.300 -0.540 0.000 0.925 17 V CB 1.377 32.530 31.823 -1.117 0.000 0.985 17 V HN 0.580 nan 8.190 nan 0.000 0.466 18 K N 3.802 124.105 120.400 -0.162 0.000 2.358 18 K HA 0.831 5.150 4.320 -0.002 0.000 0.260 18 K C -0.531 176.064 176.600 -0.008 0.000 0.956 18 K CA 0.018 56.222 56.287 -0.139 0.000 0.834 18 K CB 1.997 34.488 32.500 -0.015 0.000 1.102 18 K HN 0.877 nan 8.250 nan 0.000 0.431 19 A N 1.660 124.390 122.820 -0.151 0.000 2.549 19 A HA 0.931 5.250 4.320 -0.002 0.000 0.297 19 A C -0.446 177.095 177.584 -0.071 0.000 1.061 19 A CA -0.121 51.955 52.037 0.064 0.000 0.690 19 A CB 1.713 20.730 19.000 0.027 0.000 1.287 19 A HN 0.723 nan 8.150 nan 0.000 0.402 20 G N -0.355 108.562 108.800 0.196 0.000 2.393 20 G HA2 0.518 4.477 3.960 -0.002 0.000 0.264 20 G HA3 0.518 4.477 3.960 -0.002 0.000 0.264 20 G C -1.812 173.110 174.900 0.036 0.000 1.221 20 G CA -0.564 44.546 45.100 0.017 0.000 0.912 20 G HN 0.667 nan 8.290 nan 0.000 0.483 21 F N 1.743 121.939 119.950 0.410 0.000 2.444 21 F HA 0.689 5.215 4.527 -0.002 0.000 0.342 21 F C 0.964 176.887 175.800 0.206 0.000 1.121 21 F CA -0.185 57.936 58.000 0.203 0.000 0.997 21 F CB 2.049 41.099 39.000 0.083 0.000 1.130 21 F HN 0.658 nan 8.300 nan 0.000 0.454 22 A N 2.244 125.175 122.820 0.186 0.000 2.567 22 A HA 0.416 4.735 4.320 -0.002 0.000 0.240 22 A C 1.249 178.904 177.584 0.118 0.000 1.053 22 A CA 0.982 53.040 52.037 0.036 0.000 0.755 22 A CB -0.725 18.292 19.000 0.028 0.000 0.978 22 A HN 1.564 nan 8.150 nan 0.000 0.507 23 G N 2.159 111.004 108.800 0.075 0.000 2.284 23 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.216 23 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.216 23 G C 0.042 175.027 174.900 0.141 0.000 1.009 23 G CA 0.244 45.398 45.100 0.092 0.000 0.625 23 G HN 0.788 nan 8.290 nan 0.000 0.501 24 D N 1.365 121.919 120.400 0.255 0.000 2.357 24 D HA 0.402 5.041 4.640 -0.002 0.000 0.242 24 D C 1.183 177.674 176.300 0.318 0.000 1.153 24 D CA 0.370 54.540 54.000 0.283 0.000 0.918 24 D CB 0.710 41.725 40.800 0.358 0.000 1.181 24 D HN 0.376 nan 8.370 nan 0.000 0.435 25 D N -0.843 119.680 120.400 0.205 0.000 2.339 25 D HA 0.259 4.897 4.640 -0.002 0.000 0.217 25 D C -0.090 176.329 176.300 0.198 0.000 1.050 25 D CA -0.285 53.828 54.000 0.188 0.000 0.856 25 D CB 0.227 41.088 40.800 0.102 0.000 0.922 25 D HN 0.303 nan 8.370 nan 0.000 0.518 26 A N 0.480 123.361 122.820 0.102 0.000 2.583 26 A HA 0.518 4.837 4.320 -0.002 0.000 0.292 26 A C -3.021 173.947 177.584 -1.027 0.000 1.045 26 A CA -1.286 50.567 52.037 -0.306 0.000 0.672 26 A CB 0.999 19.869 19.000 -0.216 0.000 1.283 26 A HN -0.093 nan 8.150 nan 0.000 0.419 27 P HA 0.179 nan 4.420 nan 0.000 0.268 27 P C 0.202 177.027 177.300 -0.791 0.000 1.204 27 P CA 0.142 62.203 63.100 -1.732 0.000 0.768 27 P CB 0.821 31.579 31.700 -1.570 0.000 0.842 28 R N 1.960 122.178 120.500 -0.470 0.000 2.153 28 R HA 0.117 4.456 4.340 -0.002 0.000 0.218 28 R C 0.709 176.906 176.300 -0.171 0.000 1.072 28 R CA 0.780 56.756 56.100 -0.208 0.000 0.990 28 R CB 0.171 30.465 30.300 -0.009 0.000 0.889 28 R HN 0.571 nan 8.270 nan 0.000 0.452 29 A N 0.581 123.289 122.820 -0.186 0.000 2.343 29 A HA 0.573 4.892 4.320 -0.002 0.000 0.316 29 A C -1.059 176.486 177.584 -0.064 0.000 1.104 29 A CA -0.507 51.519 52.037 -0.019 0.000 0.768 29 A CB 1.755 20.839 19.000 0.141 0.000 1.213 29 A HN -0.018 nan 8.150 nan 0.000 0.456 30 V N 3.324 123.255 119.914 0.029 0.000 2.524 30 V HA 0.718 4.837 4.120 -0.002 0.000 0.297 30 V C -1.034 175.151 176.094 0.152 0.000 1.035 30 V CA -0.338 61.947 62.300 -0.024 0.000 0.867 30 V CB 0.666 32.454 31.823 -0.057 0.000 1.004 30 V HN 1.030 nan 8.190 nan 0.000 0.426 31 F N 3.639 123.579 119.950 -0.017 0.000 2.678 31 F HA 0.825 5.351 4.527 -0.002 0.000 0.308 31 F C -3.275 172.508 175.800 -0.028 0.000 1.118 31 F CA -2.903 55.090 58.000 -0.012 0.000 0.959 31 F CB 1.399 40.403 39.000 0.006 0.000 1.305 31 F HN 0.243 nan 8.300 nan 0.000 0.443 32 P HA -0.001 nan 4.420 nan 0.000 0.262 32 P C -0.005 177.243 177.300 -0.087 0.000 1.182 32 P CA 0.330 63.420 63.100 -0.017 0.000 0.761 32 P CB 0.832 32.529 31.700 -0.004 0.000 0.795 33 S N 3.792 119.373 115.700 -0.199 0.000 4.085 33 S HA 0.202 4.670 4.470 -0.002 0.000 0.189 33 S C 0.027 174.446 174.600 -0.302 0.000 1.392 33 S CA -0.216 57.849 58.200 -0.224 0.000 0.972 33 S CB -1.639 61.457 63.200 -0.173 0.000 1.482 33 S HN 0.220 nan 8.310 nan 0.000 0.446 34 I N 1.927 122.353 120.570 -0.241 0.000 2.545 34 I HA 0.450 4.618 4.170 -0.002 0.000 0.292 34 I C -0.638 175.384 176.117 -0.160 0.000 1.040 34 I CA -0.876 60.237 61.300 -0.312 0.000 1.068 34 I CB 2.276 40.084 38.000 -0.321 0.000 1.251 34 I HN -0.034 nan 8.210 nan 0.000 0.424 35 V N 4.119 123.947 119.914 -0.143 0.000 2.555 35 V HA 0.762 4.881 4.120 -0.002 0.000 0.302 35 V C 0.211 176.282 176.094 -0.039 0.000 1.038 35 V CA -0.390 61.868 62.300 -0.071 0.000 0.887 35 V CB 1.939 33.727 31.823 -0.057 0.000 0.991 35 V HN 0.895 nan 8.190 nan 0.000 0.434 36 G N 4.398 113.210 108.800 0.022 0.000 2.530 36 G HA2 0.721 4.680 3.960 -0.002 0.000 0.316 36 G HA3 0.721 4.680 3.960 -0.002 0.000 0.316 36 G C -0.902 174.070 174.900 0.120 0.000 1.298 36 G CA -0.722 44.411 45.100 0.055 0.000 0.948 36 G HN 0.594 nan 8.290 nan 0.000 0.486 37 R N 2.336 122.887 120.500 0.084 0.000 2.778 37 R HA 0.517 4.856 4.340 -0.002 0.000 0.277 37 R C -2.502 173.851 176.300 0.089 0.000 0.977 37 R CA -1.808 54.349 56.100 0.095 0.000 0.950 37 R CB 2.577 32.907 30.300 0.050 0.000 1.165 37 R HN 0.370 nan 8.270 nan 0.000 0.474 38 P HA 0.015 nan 4.420 nan 0.000 0.271 38 P C -0.487 176.837 177.300 0.041 0.000 1.244 38 P CA -0.026 63.115 63.100 0.069 0.000 0.793 38 P CB 0.705 32.452 31.700 0.078 0.000 0.984 52 S N -1.486 113.990 115.700 -0.374 0.000 2.596 52 S HA 0.806 5.275 4.470 -0.002 0.000 0.270 52 S C -1.606 172.668 174.600 -0.543 0.000 1.155 52 S CA -0.846 57.190 58.200 -0.273 0.000 0.827 52 S CB 1.559 64.711 63.200 -0.079 0.000 1.130 52 S HN 0.097 nan 8.310 nan 0.000 0.467 53 Y N -0.542 119.734 120.300 -0.041 0.000 2.512 53 Y HA 0.739 5.288 4.550 -0.002 0.000 0.348 53 Y C -0.256 175.568 175.900 -0.128 0.000 0.990 53 Y CA -1.014 57.044 58.100 -0.070 0.000 1.033 53 Y CB 1.980 40.407 38.460 -0.056 0.000 1.259 53 Y HN 0.661 nan 8.280 nan 0.000 0.461 54 V N 1.417 121.272 119.914 -0.098 0.000 2.919 54 V HA 0.794 4.913 4.120 -0.002 0.000 0.316 54 V C 0.652 176.599 176.094 -0.245 0.000 1.077 54 V CA -0.150 61.983 62.300 -0.277 0.000 0.977 54 V CB 1.248 32.674 31.823 -0.661 0.000 1.039 54 V HN 1.097 nan 8.190 nan 0.000 0.441 55 G N 2.571 111.314 108.800 -0.094 0.000 2.634 55 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.309 55 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.309 55 G C 0.622 175.524 174.900 0.004 0.000 1.265 55 G CA 0.776 45.913 45.100 0.061 0.000 0.998 55 G HN 0.689 nan 8.290 nan 0.000 0.551 56 D N 0.724 121.138 120.400 0.023 0.000 2.178 56 D HA -0.043 4.596 4.640 -0.002 0.000 0.201 56 D C 2.323 178.619 176.300 -0.007 0.000 0.980 56 D CA 1.451 55.461 54.000 0.016 0.000 0.842 56 D CB -0.235 40.584 40.800 0.033 0.000 0.948 56 D HN 0.670 nan 8.370 nan 0.000 0.472 57 E N 0.597 120.790 120.200 -0.011 0.000 2.085 57 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 57 E C 2.117 178.691 176.600 -0.043 0.000 0.994 57 E CA 0.915 57.312 56.400 -0.005 0.000 0.801 57 E CB -0.020 29.721 29.700 0.068 0.000 0.743 57 E HN 0.176 nan 8.360 nan 0.000 0.453 58 A N 0.969 123.777 122.820 -0.020 0.000 1.933 58 A HA -0.273 4.045 4.320 -0.002 0.000 0.218 58 A C 2.050 179.597 177.584 -0.062 0.000 1.175 58 A CA 1.676 53.693 52.037 -0.034 0.000 0.628 58 A CB -0.458 18.528 19.000 -0.022 0.000 0.814 58 A HN 0.187 nan 8.150 nan 0.000 0.444 59 Q N 0.011 119.783 119.800 -0.047 0.000 2.079 59 Q HA -0.131 4.208 4.340 -0.002 0.000 0.200 59 Q C 2.307 178.284 176.000 -0.039 0.000 0.974 59 Q CA 1.949 57.730 55.803 -0.036 0.000 0.840 59 Q CB -0.126 28.601 28.738 -0.018 0.000 0.898 59 Q HN 0.829 nan 8.270 nan 0.000 0.430 60 S N -0.394 115.279 115.700 -0.046 0.000 2.428 60 S HA -0.033 4.436 4.470 -0.002 0.000 0.230 60 S C 1.221 175.776 174.600 -0.075 0.000 1.014 60 S CA 0.626 58.798 58.200 -0.047 0.000 0.957 60 S CB 0.029 63.205 63.200 -0.039 0.000 0.784 60 S HN 0.207 nan 8.310 nan 0.000 0.499 61 K N 1.389 121.717 120.400 -0.120 0.000 2.493 61 K HA 0.223 4.542 4.320 -0.002 0.000 0.207 61 K C 1.719 178.240 176.600 -0.133 0.000 1.033 61 K CA -0.239 55.946 56.287 -0.171 0.000 1.161 61 K CB 0.192 32.490 32.500 -0.337 0.000 0.873 61 K HN 0.511 nan 8.250 nan 0.000 0.491 62 R N -0.197 120.255 120.500 -0.080 0.000 2.237 62 R HA -0.044 4.295 4.340 -0.002 0.000 0.219 62 R C 1.631 177.907 176.300 -0.039 0.000 1.080 62 R CA 1.369 57.439 56.100 -0.050 0.000 0.995 62 R CB -0.372 29.912 30.300 -0.027 0.000 0.875 62 R HN 0.127 nan 8.270 nan 0.000 0.462 63 G N 2.362 111.135 108.800 -0.044 0.000 2.443 63 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.219 63 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.219 63 G C 1.460 176.341 174.900 -0.033 0.000 1.131 63 G CA 0.770 45.852 45.100 -0.031 0.000 0.775 63 G HN 0.547 nan 8.290 nan 0.000 0.547 64 I N -2.394 118.145 120.570 -0.052 0.000 3.974 64 I HA 0.542 4.711 4.170 -0.002 0.000 0.334 64 I C -0.448 175.647 176.117 -0.036 0.000 1.437 64 I CA -0.379 60.894 61.300 -0.044 0.000 1.113 64 I CB 0.213 38.178 38.000 -0.057 0.000 1.063 64 I HN -0.151 nan 8.210 nan 0.000 0.400 65 L N 0.108 121.311 121.223 -0.034 0.000 2.376 65 L HA 0.542 4.881 4.340 -0.002 0.000 0.258 65 L C -0.390 176.481 176.870 0.002 0.000 1.013 65 L CA -0.763 54.071 54.840 -0.010 0.000 0.822 65 L CB 2.254 44.300 42.059 -0.022 0.000 1.388 65 L HN -0.119 nan 8.230 nan 0.000 0.413 66 T N 2.702 117.265 114.554 0.016 0.000 2.727 66 T HA 0.405 4.753 4.350 -0.002 0.000 0.298 66 T C -0.222 174.487 174.700 0.015 0.000 0.942 66 T CA -0.391 61.719 62.100 0.018 0.000 0.997 66 T CB 0.278 69.159 68.868 0.022 0.000 0.917 66 T HN 0.070 nan 8.240 nan 0.000 0.487 67 L N 4.523 125.753 121.223 0.011 0.000 2.331 67 L HA 0.419 4.758 4.340 -0.002 0.000 0.278 67 L C 0.561 177.442 176.870 0.018 0.000 1.106 67 L CA 0.401 55.238 54.840 -0.005 0.000 0.824 67 L CB 0.312 42.364 42.059 -0.012 0.000 1.142 67 L HN 0.488 nan 8.230 nan 0.000 0.443 68 K N 3.150 123.539 120.400 -0.019 0.000 2.435 68 K HA 0.447 4.766 4.320 -0.002 0.000 0.251 68 K C -1.587 174.989 176.600 -0.040 0.000 0.954 68 K CA -0.801 55.503 56.287 0.028 0.000 0.820 68 K CB 2.242 34.749 32.500 0.012 0.000 1.292 68 K HN 0.194 nan 8.250 nan 0.000 0.436 69 Y N 1.851 122.119 120.300 -0.053 0.000 2.402 69 Y HA 0.176 4.725 4.550 -0.002 0.000 0.332 69 Y C -1.485 174.350 175.900 -0.109 0.000 0.960 69 Y CA -1.910 56.145 58.100 -0.074 0.000 1.228 69 Y CB 1.117 39.538 38.460 -0.066 0.000 1.120 69 Y HN 0.477 nan 8.280 nan 0.000 0.491 70 P HA -0.085 nan 4.420 nan 0.000 0.220 70 P C 0.066 177.265 177.300 -0.168 0.000 1.148 70 P CA 1.363 64.378 63.100 -0.142 0.000 0.803 70 P CB 0.872 32.439 31.700 -0.222 0.000 0.782 71 I N 0.707 121.222 120.570 -0.092 0.000 2.312 71 I HA 0.216 4.385 4.170 -0.002 0.000 0.290 71 I C 0.689 176.788 176.117 -0.030 0.000 1.008 71 I CA -0.490 60.757 61.300 -0.089 0.000 1.226 71 I CB 1.157 39.110 38.000 -0.077 0.000 1.371 71 I HN -0.088 nan 8.210 nan 0.000 0.468 75 I N 2.893 123.468 120.570 0.009 0.000 2.365 75 I HA 0.400 4.569 4.170 -0.002 0.000 0.291 75 I C 0.446 176.505 176.117 -0.097 0.000 1.004 75 I CA -0.991 60.303 61.300 -0.011 0.000 1.311 75 I CB 1.063 39.069 38.000 0.010 0.000 1.401 75 I HN -0.009 nan 8.210 nan 0.000 0.491 76 I N 5.965 126.433 120.570 -0.170 0.000 2.533 76 I HA 0.010 4.179 4.170 -0.002 0.000 0.284 76 I C 1.379 177.177 176.117 -0.533 0.000 1.109 76 I CA 0.310 61.349 61.300 -0.434 0.000 1.412 76 I CB 0.674 38.245 38.000 -0.715 0.000 1.396 76 I HN 0.744 nan 8.210 nan 0.000 0.543 77 T N 0.371 114.636 114.554 -0.483 0.000 2.958 77 T HA 0.112 4.461 4.350 -0.002 0.000 0.256 77 T C 0.519 174.982 174.700 -0.395 0.000 0.983 77 T CA -0.246 61.638 62.100 -0.359 0.000 0.924 77 T CB 0.142 68.913 68.868 -0.162 0.000 1.136 77 T HN 0.456 nan 8.240 nan 0.000 0.506 78 N N -0.047 118.385 118.700 -0.447 0.000 2.524 78 N HA 0.282 5.021 4.740 -0.002 0.000 0.261 78 N C -0.428 174.901 175.510 -0.302 0.000 0.998 78 N CA -0.797 52.087 53.050 -0.278 0.000 0.915 78 N CB 0.887 39.294 38.487 -0.133 0.000 1.187 78 N HN 0.318 nan 8.380 nan 0.000 0.507 79 W N 1.871 123.184 121.300 0.021 0.000 2.409 79 W HA -0.022 4.637 4.660 -0.002 0.000 0.299 79 W C 1.549 178.093 176.519 0.041 0.000 1.203 79 W CA 0.215 57.585 57.345 0.040 0.000 1.298 79 W CB 0.249 29.756 29.460 0.078 0.000 1.127 79 W HN 0.459 nan 8.180 nan 0.000 0.528 80 D N 0.278 120.814 120.400 0.228 0.000 2.149 80 D HA -0.178 4.461 4.640 -0.002 0.000 0.198 80 D C 1.347 177.700 176.300 0.088 0.000 0.990 80 D CA 1.606 55.694 54.000 0.146 0.000 0.839 80 D CB -0.526 40.334 40.800 0.100 0.000 0.948 80 D HN 0.186 nan 8.370 nan 0.000 0.460 81 D N -0.498 119.915 120.400 0.022 0.000 2.289 81 D HA -0.044 4.595 4.640 -0.002 0.000 0.207 81 D C 1.904 178.154 176.300 -0.084 0.000 0.966 81 D CA 0.235 54.218 54.000 -0.029 0.000 0.868 81 D CB -0.094 40.667 40.800 -0.066 0.000 0.943 81 D HN 0.112 nan 8.370 nan 0.000 0.514 82 M N 0.727 120.245 119.600 -0.136 0.000 2.156 82 M HA -0.033 4.446 4.480 -0.002 0.000 0.264 82 M C 1.762 177.934 176.300 -0.214 0.000 1.067 82 M CA 1.387 56.463 55.300 -0.373 0.000 1.131 82 M CB -0.086 32.209 32.600 -0.508 0.000 1.368 82 M HN -0.151 nan 8.290 nan 0.000 0.416 83 E N -0.448 119.872 120.200 0.199 0.000 2.058 83 E HA -0.283 4.066 4.350 -0.002 0.000 0.194 83 E C 1.906 178.803 176.600 0.495 0.000 0.997 83 E CA 1.506 58.222 56.400 0.526 0.000 0.801 83 E CB -0.107 29.819 29.700 0.378 0.000 0.746 83 E HN 0.244 nan 8.360 nan 0.000 0.450 84 K N 0.987 121.538 120.400 0.253 0.000 2.063 84 K HA -0.152 4.167 4.320 -0.002 0.000 0.208 84 K C 1.802 178.546 176.600 0.240 0.000 1.048 84 K CA 1.241 57.660 56.287 0.220 0.000 0.928 84 K CB -0.373 32.179 32.500 0.087 0.000 0.713 84 K HN 0.089 nan 8.250 nan 0.000 0.442 85 I N -0.343 120.283 120.570 0.093 0.000 2.163 85 I HA -0.283 3.886 4.170 -0.002 0.000 0.243 85 I C 2.154 178.372 176.117 0.168 0.000 1.085 85 I CA 1.330 62.669 61.300 0.065 0.000 1.347 85 I CB -1.095 36.799 38.000 -0.177 0.000 1.044 85 I HN 0.296 nan 8.210 nan 0.000 0.408 86 W N 0.810 122.160 121.300 0.083 0.000 2.358 86 W HA -0.198 4.460 4.660 -0.002 0.000 0.303 86 W C 2.770 179.069 176.519 -0.366 0.000 1.208 86 W CA 1.389 58.561 57.345 -0.288 0.000 1.274 86 W CB -1.457 27.825 29.460 -0.296 0.000 1.138 86 W HN 0.356 nan 8.180 nan 0.000 0.515 87 H N -1.095 118.209 119.070 0.390 0.000 2.265 87 H HA -0.268 4.287 4.556 -0.002 0.000 0.295 87 H C 2.297 177.855 175.328 0.383 0.000 1.084 87 H CA 2.851 59.233 56.048 0.557 0.000 1.261 87 H CB -0.716 29.412 29.762 0.610 0.000 1.360 87 H HN 0.135 nan 8.280 nan 0.000 0.487 88 H N -0.818 118.434 119.070 0.303 0.000 2.353 88 H HA -0.149 4.406 4.556 -0.002 0.000 0.298 88 H C 2.082 177.399 175.328 -0.018 0.000 1.103 88 H CA 2.424 58.544 56.048 0.120 0.000 1.293 88 H CB -0.390 29.394 29.762 0.037 0.000 1.372 88 H HN 0.382 nan 8.280 nan 0.000 0.501 89 T N 0.031 114.608 114.554 0.037 0.000 2.652 89 T HA -0.180 4.169 4.350 -0.002 0.000 0.267 89 T C 1.781 176.360 174.700 -0.202 0.000 1.039 89 T CA 1.759 63.822 62.100 -0.063 0.000 1.153 89 T CB -0.591 68.256 68.868 -0.036 0.000 0.863 89 T HN 0.302 nan 8.240 nan 0.000 0.428 90 F N -0.468 119.377 119.950 -0.176 0.000 2.075 90 F HA -0.096 4.430 4.527 -0.002 0.000 0.297 90 F C 2.268 177.831 175.800 -0.396 0.000 1.113 90 F CA 1.161 58.936 58.000 -0.375 0.000 1.218 90 F CB -0.350 38.287 39.000 -0.604 0.000 0.984 90 F HN 0.174 nan 8.300 nan 0.000 0.472 91 Y N -0.644 119.619 120.300 -0.062 0.000 2.301 91 Y HA -0.022 4.527 4.550 -0.002 0.000 0.295 91 Y C 2.022 177.835 175.900 -0.144 0.000 1.119 91 Y CA 0.641 58.672 58.100 -0.115 0.000 1.162 91 Y CB -0.168 38.156 38.460 -0.227 0.000 1.046 91 Y HN -0.031 nan 8.280 nan 0.000 0.538 92 N N -0.814 117.806 118.700 -0.133 0.000 2.415 92 N HA -0.045 4.694 4.740 -0.002 0.000 0.174 92 N C 1.317 176.634 175.510 -0.322 0.000 1.048 92 N CA 0.647 53.534 53.050 -0.271 0.000 0.895 92 N CB 0.189 38.387 38.487 -0.481 0.000 1.036 92 N HN 0.325 nan 8.380 nan 0.000 0.449 93 E N 0.828 120.807 120.200 -0.367 0.000 2.079 93 E HA 0.181 4.530 4.350 -0.002 0.000 0.191 93 E C 1.937 178.471 176.600 -0.111 0.000 0.961 93 E CA 0.341 56.589 56.400 -0.252 0.000 0.823 93 E CB 0.119 29.676 29.700 -0.238 0.000 0.789 93 E HN 0.222 nan 8.360 nan 0.000 0.459 94 L N 0.332 121.496 121.223 -0.099 0.000 2.416 94 L HA 0.170 4.509 4.340 -0.002 0.000 0.216 94 L C 0.066 176.953 176.870 0.027 0.000 1.098 94 L CA 0.056 54.866 54.840 -0.050 0.000 0.840 94 L CB 0.064 42.013 42.059 -0.184 0.000 0.981 94 L HN 0.032 nan 8.230 nan 0.000 0.462 95 R N 0.440 120.929 120.500 -0.018 0.000 3.205 95 R HA -0.128 4.211 4.340 -0.002 0.000 0.249 95 R C -0.600 175.718 176.300 0.030 0.000 0.937 95 R CA 0.488 56.595 56.100 0.012 0.000 0.641 95 R CB -2.480 27.839 30.300 0.033 0.000 1.114 95 R HN 0.308 nan 8.270 nan 0.000 0.451 96 V N -3.513 116.377 119.914 -0.040 0.000 3.113 96 V HA 0.939 5.058 4.120 -0.002 0.000 0.316 96 V C 0.308 176.297 176.094 -0.174 0.000 1.125 96 V CA -0.756 61.543 62.300 -0.001 0.000 1.026 96 V CB 2.325 34.160 31.823 0.020 0.000 1.080 96 V HN 0.314 nan 8.190 nan 0.000 0.444 97 A N 2.063 124.837 122.820 -0.076 0.000 2.252 97 A HA 0.722 5.041 4.320 -0.002 0.000 0.309 97 A C -1.294 176.144 177.584 -0.243 0.000 1.285 97 A CA -1.612 50.308 52.037 -0.195 0.000 0.900 97 A CB 0.501 19.451 19.000 -0.082 0.000 1.157 97 A HN 0.788 nan 8.150 nan 0.000 0.536 98 P HA -0.163 nan 4.420 nan 0.000 0.225 98 P C 0.788 177.863 177.300 -0.376 0.000 1.148 98 P CA 1.025 63.710 63.100 -0.691 0.000 0.779 98 P CB 0.282 31.263 31.700 -1.199 0.000 0.780 99 E N 0.698 120.758 120.200 -0.233 0.000 2.502 99 E HA -0.086 4.263 4.350 -0.002 0.000 0.194 99 E C 0.603 177.081 176.600 -0.203 0.000 1.062 99 E CA 0.567 56.872 56.400 -0.159 0.000 0.867 99 E CB -0.293 29.363 29.700 -0.073 0.000 0.888 99 E HN 0.304 nan 8.360 nan 0.000 0.510 100 E N 0.100 120.105 120.200 -0.325 0.000 2.660 100 E HA 0.142 4.491 4.350 -0.002 0.000 0.216 100 E C -0.669 175.512 176.600 -0.698 0.000 0.986 100 E CA -0.149 55.961 56.400 -0.483 0.000 1.037 100 E CB 0.450 29.809 29.700 -0.568 0.000 1.041 100 E HN 0.199 nan 8.360 nan 0.000 0.480 101 H N 0.088 119.043 119.070 -0.192 0.000 3.018 101 H HA 0.253 4.808 4.556 -0.002 0.000 0.334 101 H C -2.680 172.471 175.328 -0.295 0.000 0.983 101 H CA -2.586 53.339 56.048 -0.206 0.000 1.363 101 H CB 1.326 30.990 29.762 -0.163 0.000 1.668 101 H HN -0.062 nan 8.280 nan 0.000 0.513 102 P HA 0.038 nan 4.420 nan 0.000 0.265 102 P C -0.226 176.819 177.300 -0.424 0.000 1.193 102 P CA 0.188 62.898 63.100 -0.650 0.000 0.765 102 P CB 0.667 31.497 31.700 -1.450 0.000 0.823 103 T N 3.829 118.250 114.554 -0.221 0.000 2.815 103 T HA 0.344 4.692 4.350 -0.002 0.000 0.289 103 T C -0.370 174.498 174.700 0.280 0.000 1.000 103 T CA -0.421 61.690 62.100 0.019 0.000 0.958 103 T CB 0.390 69.231 68.868 -0.046 0.000 0.944 103 T HN 0.156 nan 8.240 nan 0.000 0.442 104 L N 5.504 126.943 121.223 0.361 0.000 2.278 104 L HA 0.501 4.839 4.340 -0.002 0.000 0.287 104 L C -0.764 176.177 176.870 0.118 0.000 1.072 104 L CA -0.107 54.909 54.840 0.294 0.000 0.819 104 L CB 0.000 42.145 42.059 0.143 0.000 1.176 104 L HN 0.565 nan 8.230 nan 0.000 0.435 105 L N 3.876 125.167 121.223 0.112 0.000 2.375 105 L HA 0.625 4.964 4.340 -0.002 0.000 0.268 105 L C 0.498 177.430 176.870 0.103 0.000 1.058 105 L CA -0.702 54.192 54.840 0.090 0.000 0.803 105 L CB 1.829 43.926 42.059 0.063 0.000 1.212 105 L HN 0.676 nan 8.230 nan 0.000 0.451 106 T N -1.382 113.242 114.554 0.116 0.000 2.950 106 T HA 0.658 5.007 4.350 -0.002 0.000 0.288 106 T C -0.683 174.087 174.700 0.117 0.000 1.035 106 T CA -0.764 61.395 62.100 0.097 0.000 1.028 106 T CB 2.159 71.074 68.868 0.078 0.000 1.109 106 T HN 0.754 nan 8.240 nan 0.000 0.514 107 E N 0.471 120.726 120.200 0.090 0.000 2.408 107 E HA 0.666 5.015 4.350 -0.002 0.000 0.275 107 E C -0.645 175.982 176.600 0.046 0.000 0.935 107 E CA -1.595 54.858 56.400 0.088 0.000 0.775 107 E CB 1.682 31.440 29.700 0.098 0.000 1.277 107 E HN 0.874 nan 8.360 nan 0.000 0.455 108 A N 1.943 124.781 122.820 0.029 0.000 2.386 108 A HA 0.440 4.759 4.320 -0.002 0.000 0.246 108 A C -2.214 175.314 177.584 -0.095 0.000 1.089 108 A CA -1.065 50.949 52.037 -0.039 0.000 0.790 108 A CB -0.524 18.463 19.000 -0.022 0.000 1.042 108 A HN 0.526 nan 8.150 nan 0.000 0.497 109 P HA 0.321 nan 4.420 nan 0.000 0.271 109 P C 0.112 177.313 177.300 -0.165 0.000 1.216 109 P CA 0.074 63.039 63.100 -0.224 0.000 0.776 109 P CB 0.316 31.782 31.700 -0.389 0.000 0.881 110 L N -1.759 119.421 121.223 -0.071 0.000 4.232 110 L HA -0.271 4.068 4.340 -0.002 0.000 0.415 110 L C 0.437 177.311 176.870 0.006 0.000 1.168 110 L CA -0.029 54.796 54.840 -0.024 0.000 0.966 110 L CB -1.872 40.175 42.059 -0.019 0.000 2.052 110 L HN 0.507 nan 8.230 nan 0.000 0.887 111 N N 1.803 120.514 118.700 0.018 0.000 2.411 111 N HA 0.215 4.954 4.740 -0.002 0.000 0.261 111 N C -2.052 173.506 175.510 0.080 0.000 1.248 111 N CA -0.745 52.343 53.050 0.063 0.000 0.885 111 N CB 0.695 39.232 38.487 0.084 0.000 1.062 111 N HN 0.002 nan 8.380 nan 0.000 0.471 112 P HA 0.087 nan 4.420 nan 0.000 0.271 112 P C 0.363 177.732 177.300 0.115 0.000 1.218 112 P CA -0.213 62.939 63.100 0.087 0.000 0.780 112 P CB 0.679 32.437 31.700 0.096 0.000 0.901 113 K N 1.899 122.336 120.400 0.062 0.000 2.059 113 K HA -0.259 4.060 4.320 -0.002 0.000 0.212 113 K C 1.970 178.699 176.600 0.215 0.000 1.050 113 K CA 2.163 58.508 56.287 0.096 0.000 0.927 113 K CB -0.711 31.692 32.500 -0.161 0.000 0.714 113 K HN 0.509 nan 8.250 nan 0.000 0.447 114 A N 1.499 124.402 122.820 0.139 0.000 1.892 114 A HA -0.305 4.014 4.320 -0.002 0.000 0.218 114 A C 1.942 179.619 177.584 0.156 0.000 1.188 114 A CA 2.211 54.327 52.037 0.131 0.000 0.631 114 A CB -0.923 18.140 19.000 0.105 0.000 0.822 114 A HN 0.431 nan 8.150 nan 0.000 0.447 115 N N -0.740 118.095 118.700 0.225 0.000 2.006 115 N HA -0.240 4.499 4.740 -0.002 0.000 0.196 115 N C 1.992 177.681 175.510 0.299 0.000 1.057 115 N CA 2.028 55.291 53.050 0.355 0.000 0.853 115 N CB -0.273 38.424 38.487 0.349 0.000 1.051 115 N HN 0.485 nan 8.380 nan 0.000 0.423 116 R N 0.633 121.287 120.500 0.256 0.000 2.133 116 R HA -0.201 4.138 4.340 -0.002 0.000 0.247 116 R C 1.810 178.177 176.300 0.111 0.000 1.151 116 R CA 1.933 58.153 56.100 0.201 0.000 0.971 116 R CB -0.183 30.242 30.300 0.208 0.000 0.866 116 R HN 0.465 nan 8.270 nan 0.000 0.447 117 E N -0.162 120.105 120.200 0.112 0.000 2.072 117 E HA -0.214 4.135 4.350 -0.002 0.000 0.191 117 E C 1.905 178.507 176.600 0.004 0.000 0.985 117 E CA 1.191 57.617 56.400 0.042 0.000 0.801 117 E CB 0.003 29.755 29.700 0.087 0.000 0.750 117 E HN 0.118 nan 8.360 nan 0.000 0.452 118 K N 1.002 121.357 120.400 -0.075 0.000 2.103 118 K HA -0.123 4.196 4.320 -0.002 0.000 0.207 118 K C 1.865 178.321 176.600 -0.240 0.000 1.048 118 K CA 1.343 57.442 56.287 -0.314 0.000 0.930 118 K CB -0.071 31.972 32.500 -0.761 0.000 0.716 118 K HN 0.073 nan 8.250 nan 0.000 0.444 119 M N -0.490 119.106 119.600 -0.006 0.000 2.159 119 M HA -0.132 4.346 4.480 -0.002 0.000 0.263 119 M C 1.830 178.117 176.300 -0.021 0.000 1.063 119 M CA 1.842 57.239 55.300 0.161 0.000 1.110 119 M CB -0.382 32.394 32.600 0.293 0.000 1.374 119 M HN 0.099 nan 8.290 nan 0.000 0.411 120 T N -0.128 114.408 114.554 -0.029 0.000 2.701 120 T HA -0.200 4.149 4.350 -0.002 0.000 0.263 120 T C 1.747 176.387 174.700 -0.100 0.000 1.040 120 T CA 1.383 63.438 62.100 -0.074 0.000 1.147 120 T CB -0.341 68.564 68.868 0.063 0.000 0.865 120 T HN 0.441 nan 8.240 nan 0.000 0.426 121 Q N 0.468 120.281 119.800 0.022 0.000 2.062 121 Q HA -0.154 4.185 4.340 -0.002 0.000 0.209 121 Q C 2.328 178.312 176.000 -0.026 0.000 0.996 121 Q CA 1.718 57.551 55.803 0.050 0.000 0.859 121 Q CB -0.403 28.381 28.738 0.077 0.000 0.920 121 Q HN 0.534 nan 8.270 nan 0.000 0.415 122 I N 0.136 120.691 120.570 -0.026 0.000 2.208 122 I HA -0.326 3.843 4.170 -0.002 0.000 0.245 122 I C 2.447 178.572 176.117 0.013 0.000 1.097 122 I CA 0.910 62.229 61.300 0.031 0.000 1.363 122 I CB -0.296 37.834 38.000 0.216 0.000 1.051 122 I HN 0.401 nan 8.210 nan 0.000 0.413 123 M N -0.423 119.114 119.600 -0.105 0.000 2.117 123 M HA -0.194 4.285 4.480 -0.002 0.000 0.262 123 M C 2.321 178.500 176.300 -0.203 0.000 1.065 123 M CA 2.037 57.232 55.300 -0.176 0.000 1.114 123 M CB -0.925 31.374 32.600 -0.503 0.000 1.361 123 M HN 0.155 nan 8.290 nan 0.000 0.408 124 F N 0.648 120.473 119.950 -0.208 0.000 2.219 124 F HA -0.035 4.491 4.527 -0.002 0.000 0.294 124 F C 2.471 178.173 175.800 -0.165 0.000 1.086 124 F CA 0.923 58.750 58.000 -0.289 0.000 1.330 124 F CB -0.593 37.970 39.000 -0.730 0.000 1.047 124 F HN 0.239 nan 8.300 nan 0.000 0.495 125 E N -1.133 119.099 120.200 0.054 0.000 2.122 125 E HA -0.060 4.289 4.350 -0.002 0.000 0.190 125 E C 1.903 178.486 176.600 -0.028 0.000 0.977 125 E CA 1.469 57.892 56.400 0.039 0.000 0.820 125 E CB -0.343 29.390 29.700 0.054 0.000 0.770 125 E HN 0.267 nan 8.360 nan 0.000 0.462 126 T N 0.065 114.553 114.554 -0.110 0.000 2.939 126 T HA 0.064 4.413 4.350 -0.002 0.000 0.254 126 T C 1.194 175.656 174.700 -0.398 0.000 1.041 126 T CA 0.624 62.535 62.100 -0.316 0.000 1.142 126 T CB -0.007 68.553 68.868 -0.513 0.000 0.874 126 T HN 0.070 nan 8.240 nan 0.000 0.452 127 F N 0.532 120.525 119.950 0.071 0.000 2.720 127 F HA 0.370 4.896 4.527 -0.002 0.000 0.301 127 F C 0.971 176.733 175.800 -0.063 0.000 1.103 127 F CA -0.579 57.438 58.000 0.028 0.000 1.291 127 F CB -0.142 38.859 39.000 0.001 0.000 1.086 127 F HN 0.011 nan 8.300 nan 0.000 0.592 128 N N 0.660 119.422 118.700 0.105 0.000 2.735 128 N HA -0.172 4.567 4.740 -0.002 0.000 0.248 128 N C -0.184 175.354 175.510 0.047 0.000 1.083 128 N CA 0.329 53.430 53.050 0.085 0.000 0.703 128 N CB -0.825 37.698 38.487 0.060 0.000 1.005 128 N HN 0.148 nan 8.380 nan 0.000 0.550 129 V N -2.028 117.884 119.914 -0.002 0.000 2.963 129 V HA 0.298 4.417 4.120 -0.002 0.000 0.306 129 V C -0.936 175.214 176.094 0.092 0.000 1.077 129 V CA -0.525 61.721 62.300 -0.091 0.000 1.124 129 V CB 1.068 32.734 31.823 -0.262 0.000 0.987 129 V HN -0.010 nan 8.190 nan 0.000 0.487 130 P HA 0.290 nan 4.420 nan 0.000 0.230 130 P C 0.206 177.612 177.300 0.177 0.000 1.168 130 P CA 1.313 64.448 63.100 0.059 0.000 0.793 130 P CB 0.398 32.056 31.700 -0.070 0.000 0.851 131 A N -0.640 122.242 122.820 0.105 0.000 2.605 131 A HA 0.757 5.076 4.320 -0.002 0.000 0.294 131 A C -1.004 176.578 177.584 -0.003 0.000 1.062 131 A CA -0.564 51.559 52.037 0.142 0.000 0.682 131 A CB 1.004 19.938 19.000 -0.110 0.000 1.278 131 A HN 0.036 nan 8.150 nan 0.000 0.410 132 M N -0.001 119.731 119.600 0.220 0.000 2.755 132 M HA 0.890 5.369 4.480 -0.002 0.000 0.273 132 M C -1.008 175.655 176.300 0.606 0.000 1.278 132 M CA -0.640 54.827 55.300 0.277 0.000 0.819 132 M CB 1.226 33.729 32.600 -0.162 0.000 1.694 132 M HN 0.895 nan 8.290 nan 0.000 0.460 133 Y N -0.858 119.640 120.300 0.330 0.000 2.609 133 Y HA 0.816 5.365 4.550 -0.002 0.000 0.336 133 Y C -1.989 173.988 175.900 0.128 0.000 1.129 133 Y CA -0.982 57.243 58.100 0.208 0.000 1.040 133 Y CB 2.140 40.696 38.460 0.161 0.000 1.310 133 Y HN 0.696 nan 8.280 nan 0.000 0.460 134 V N 3.683 123.475 119.914 -0.204 0.000 2.443 134 V HA 0.810 4.928 4.120 -0.002 0.000 0.293 134 V C -0.764 175.286 176.094 -0.073 0.000 1.021 134 V CA -0.479 61.784 62.300 -0.062 0.000 0.848 134 V CB 1.226 33.022 31.823 -0.044 0.000 0.998 134 V HN 0.824 nan 8.190 nan 0.000 0.424 135 A N 5.702 128.584 122.820 0.104 0.000 2.342 135 A HA 0.852 5.171 4.320 -0.002 0.000 0.323 135 A C -0.423 177.216 177.584 0.092 0.000 1.125 135 A CA -0.686 51.443 52.037 0.154 0.000 0.785 135 A CB 0.778 19.888 19.000 0.183 0.000 1.221 135 A HN 0.798 nan 8.150 nan 0.000 0.463 136 I N 2.401 123.023 120.570 0.087 0.000 2.598 136 I HA -0.054 4.115 4.170 -0.002 0.000 0.284 136 I C 1.360 177.505 176.117 0.046 0.000 1.140 136 I CA 0.168 61.500 61.300 0.054 0.000 1.420 136 I CB 0.764 38.789 38.000 0.042 0.000 1.387 136 I HN 0.887 nan 8.210 nan 0.000 0.553 137 Q N 4.755 124.576 119.800 0.036 0.000 2.084 137 Q HA -0.205 4.134 4.340 -0.002 0.000 0.202 137 Q C 2.310 178.335 176.000 0.042 0.000 0.978 137 Q CA 1.951 57.779 55.803 0.042 0.000 0.844 137 Q CB -0.123 28.644 28.738 0.048 0.000 0.898 137 Q HN 0.914 nan 8.270 nan 0.000 0.426 138 A N 0.271 123.108 122.820 0.029 0.000 1.933 138 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 138 A C 2.333 179.945 177.584 0.046 0.000 1.175 138 A CA 1.352 53.410 52.037 0.035 0.000 0.628 138 A CB -0.718 18.293 19.000 0.018 0.000 0.814 138 A HN 0.222 nan 8.150 nan 0.000 0.444 139 V N 0.290 120.232 119.914 0.047 0.000 2.287 139 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 139 V C 2.565 178.714 176.094 0.093 0.000 1.053 139 V CA 2.059 64.398 62.300 0.064 0.000 1.027 139 V CB -0.863 30.998 31.823 0.064 0.000 0.646 139 V HN 0.588 nan 8.190 nan 0.000 0.447 140 L N -0.169 121.093 121.223 0.065 0.000 2.042 140 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 140 L C 2.643 179.569 176.870 0.094 0.000 1.076 140 L CA 1.749 56.624 54.840 0.058 0.000 0.749 140 L CB -0.745 41.312 42.059 -0.004 0.000 0.893 140 L HN 0.314 nan 8.230 nan 0.000 0.432 141 S N 0.222 115.967 115.700 0.075 0.000 2.356 141 S HA -0.194 4.275 4.470 -0.002 0.000 0.223 141 S C 1.868 176.507 174.600 0.064 0.000 1.032 141 S CA 1.400 59.641 58.200 0.068 0.000 1.005 141 S CB -0.407 62.830 63.200 0.061 0.000 0.867 141 S HN 0.266 nan 8.310 nan 0.000 0.449 142 L N 0.437 121.706 121.223 0.076 0.000 2.141 142 L HA -0.023 4.316 4.340 -0.002 0.000 0.209 142 L C 2.008 178.928 176.870 0.083 0.000 1.094 142 L CA 1.576 56.458 54.840 0.070 0.000 0.763 142 L CB -0.618 41.484 42.059 0.072 0.000 0.908 142 L HN 0.352 nan 8.230 nan 0.000 0.437 143 Y N -0.060 120.231 120.300 -0.014 0.000 2.263 143 Y HA -0.041 4.508 4.550 -0.002 0.000 0.292 143 Y C 2.370 178.245 175.900 -0.042 0.000 1.130 143 Y CA 1.159 59.239 58.100 -0.033 0.000 1.179 143 Y CB -0.467 37.958 38.460 -0.059 0.000 0.998 143 Y HN 0.210 nan 8.280 nan 0.000 0.532 144 A N -0.424 122.360 122.820 -0.060 0.000 2.024 144 A HA -0.199 4.120 4.320 -0.002 0.000 0.220 144 A C 2.197 179.704 177.584 -0.128 0.000 1.164 144 A CA 1.918 53.890 52.037 -0.109 0.000 0.643 144 A CB -1.158 17.842 19.000 -0.000 0.000 0.806 144 A HN 0.534 nan 8.150 nan 0.000 0.451 145 S N -1.747 113.898 115.700 -0.092 0.000 2.634 145 S HA 0.403 4.871 4.470 -0.002 0.000 0.221 145 S C 1.216 175.758 174.600 -0.097 0.000 0.952 145 S CA 0.907 59.067 58.200 -0.066 0.000 0.930 145 S CB -0.538 62.651 63.200 -0.018 0.000 0.780 145 S HN 1.926 nan 8.310 nan 0.000 0.498 146 G N 1.086 109.771 108.800 -0.192 0.000 2.160 146 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.251 146 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.251 146 G C 0.012 174.847 174.900 -0.108 0.000 1.008 146 G CA 0.149 45.131 45.100 -0.196 0.000 0.724 146 G HN 0.634 nan 8.290 nan 0.000 0.514 147 R N -1.125 119.335 120.500 -0.066 0.000 2.778 147 R HA 0.695 5.034 4.340 -0.002 0.000 0.277 147 R C 1.316 177.652 176.300 0.061 0.000 0.977 147 R CA -0.045 56.057 56.100 0.003 0.000 0.950 147 R CB 1.270 31.581 30.300 0.017 0.000 1.165 147 R HN 0.296 nan 8.270 nan 0.000 0.474 148 T N -3.345 111.242 114.554 0.055 0.000 3.004 148 T HA 0.180 4.529 4.350 -0.002 0.000 0.266 148 T C 0.301 175.009 174.700 0.014 0.000 0.986 148 T CA -0.001 62.130 62.100 0.051 0.000 0.902 148 T CB 0.584 69.468 68.868 0.027 0.000 1.118 148 T HN 0.369 nan 8.240 nan 0.000 0.522 149 T N 0.889 115.464 114.554 0.035 0.000 2.893 149 T HA 0.745 5.094 4.350 -0.002 0.000 0.293 149 T C -0.231 174.513 174.700 0.075 0.000 1.027 149 T CA 0.017 62.159 62.100 0.070 0.000 0.988 149 T CB 1.593 70.522 68.868 0.102 0.000 1.043 149 T HN 0.811 nan 8.240 nan 0.000 0.461 150 G N 1.330 110.178 108.800 0.081 0.000 2.368 150 G HA2 0.349 4.308 3.960 -0.002 0.000 0.302 150 G HA3 0.349 4.308 3.960 -0.002 0.000 0.302 150 G C -2.081 172.842 174.900 0.038 0.000 1.329 150 G CA -0.909 44.225 45.100 0.057 0.000 0.935 150 G HN 0.849 nan 8.290 nan 0.000 0.590 151 I N 0.453 121.036 120.570 0.022 0.000 2.406 151 I HA 0.669 4.838 4.170 -0.002 0.000 0.290 151 I C -0.466 175.664 176.117 0.022 0.000 0.999 151 I CA -1.126 60.178 61.300 0.007 0.000 1.124 151 I CB 1.621 39.605 38.000 -0.028 0.000 1.289 151 I HN 0.366 nan 8.210 nan 0.000 0.441 152 V N 8.037 127.965 119.914 0.024 0.000 2.394 152 V HA 0.280 4.399 4.120 -0.002 0.000 0.282 152 V C -0.248 175.867 176.094 0.035 0.000 1.031 152 V CA -0.611 61.709 62.300 0.034 0.000 0.881 152 V CB 1.580 33.425 31.823 0.037 0.000 0.982 152 V HN 0.522 nan 8.190 nan 0.000 0.451 153 L N 5.169 126.414 121.223 0.036 0.000 2.264 153 L HA 0.539 4.878 4.340 -0.002 0.000 0.287 153 L C -0.325 176.567 176.870 0.038 0.000 1.039 153 L CA 0.291 55.149 54.840 0.030 0.000 0.829 153 L CB 0.987 43.057 42.059 0.019 0.000 1.211 153 L HN 0.603 nan 8.230 nan 0.000 0.427 154 D N 3.285 123.716 120.400 0.052 0.000 2.454 154 D HA 0.215 4.854 4.640 -0.002 0.000 0.225 154 D C -1.170 175.158 176.300 0.048 0.000 1.081 154 D CA 0.066 54.102 54.000 0.060 0.000 0.864 154 D CB 1.334 42.186 40.800 0.087 0.000 1.040 154 D HN 0.425 nan 8.370 nan 0.000 0.517 155 S N 2.282 117.999 115.700 0.028 0.000 2.474 155 S HA 0.705 5.174 4.470 -0.002 0.000 0.321 155 S C 0.336 174.948 174.600 0.020 0.000 1.080 155 S CA -0.509 57.699 58.200 0.013 0.000 1.106 155 S CB 0.933 64.138 63.200 0.008 0.000 0.984 155 S HN 0.540 nan 8.310 nan 0.000 0.464 156 G N 2.838 111.648 108.800 0.017 0.000 3.310 156 G HA2 0.224 4.183 3.960 -0.002 0.000 0.176 156 G HA3 0.224 4.183 3.960 -0.002 0.000 0.176 156 G C 0.214 175.120 174.900 0.011 0.000 1.307 156 G CA -0.056 45.055 45.100 0.018 0.000 0.935 156 G HN 0.619 nan 8.290 nan 0.000 0.628 157 D N -1.745 118.661 120.400 0.011 0.000 2.324 157 D HA 0.176 4.815 4.640 -0.002 0.000 0.212 157 D C 1.994 178.284 176.300 -0.016 0.000 0.984 157 D CA 1.348 55.353 54.000 0.008 0.000 0.885 157 D CB 0.201 41.018 40.800 0.027 0.000 0.996 157 D HN 0.389 nan 8.370 nan 0.000 0.505 158 G N -0.559 108.224 108.800 -0.028 0.000 2.801 158 G HA2 0.338 4.297 3.960 -0.002 0.000 0.213 158 G HA3 0.338 4.297 3.960 -0.002 0.000 0.213 158 G C -0.293 174.565 174.900 -0.069 0.000 1.052 158 G CA 0.148 45.210 45.100 -0.063 0.000 0.868 158 G HN 0.193 nan 8.290 nan 0.000 0.589 159 V N 0.290 120.170 119.914 -0.056 0.000 3.087 159 V HA 0.721 4.840 4.120 -0.002 0.000 0.306 159 V C -1.442 174.581 176.094 -0.118 0.000 1.187 159 V CA -0.391 61.843 62.300 -0.109 0.000 0.999 159 V CB 2.423 34.184 31.823 -0.105 0.000 1.049 159 V HN 0.035 nan 8.190 nan 0.000 0.431 160 T N 3.865 118.288 114.554 -0.218 0.000 2.824 160 T HA 0.667 5.016 4.350 -0.002 0.000 0.282 160 T C -1.261 173.243 174.700 -0.327 0.000 0.993 160 T CA -0.193 61.801 62.100 -0.177 0.000 0.967 160 T CB 0.899 69.682 68.868 -0.143 0.000 0.960 160 T HN 0.786 nan 8.240 nan 0.000 0.441 161 H N 1.460 120.513 119.070 -0.028 0.000 2.572 161 H HA 0.437 4.992 4.556 -0.002 0.000 0.359 161 H C -0.325 174.986 175.328 -0.028 0.000 1.134 161 H CA -0.668 55.363 56.048 -0.027 0.000 1.187 161 H CB 1.275 31.028 29.762 -0.015 0.000 1.597 161 H HN 0.497 nan 8.280 nan 0.000 0.524 162 N N 1.467 120.226 118.700 0.098 0.000 2.437 162 N HA 0.362 5.101 4.740 -0.002 0.000 0.259 162 N C -1.408 174.127 175.510 0.040 0.000 0.983 162 N CA -0.405 52.672 53.050 0.045 0.000 0.937 162 N CB 1.419 39.907 38.487 0.003 0.000 1.122 162 N HN 0.133 nan 8.380 nan 0.000 0.499 163 V N 4.456 124.384 119.914 0.024 0.000 2.349 163 V HA 0.406 4.525 4.120 -0.002 0.000 0.284 163 V C -2.228 173.859 176.094 -0.013 0.000 1.014 163 V CA -1.696 60.602 62.300 -0.005 0.000 0.826 163 V CB 1.250 33.068 31.823 -0.009 0.000 1.009 163 V HN 0.579 nan 8.190 nan 0.000 0.431 164 P HA 0.511 nan 4.420 nan 0.000 0.287 164 P C -0.833 176.467 177.300 -0.001 0.000 1.281 164 P CA -0.179 62.902 63.100 -0.032 0.000 0.781 164 P CB 1.307 32.961 31.700 -0.076 0.000 0.903 165 I N 4.238 124.832 120.570 0.041 0.000 2.465 165 I HA 0.405 4.574 4.170 -0.002 0.000 0.291 165 I C -0.544 175.666 176.117 0.155 0.000 1.014 165 I CA -0.974 60.371 61.300 0.076 0.000 1.093 165 I CB 1.904 39.931 38.000 0.044 0.000 1.267 165 I HN 0.318 nan 8.210 nan 0.000 0.431 166 Y N 4.711 125.028 120.300 0.027 0.000 2.391 166 Y HA 0.322 4.871 4.550 -0.002 0.000 0.341 166 Y C 0.312 176.252 175.900 0.067 0.000 0.965 166 Y CA -0.678 57.447 58.100 0.042 0.000 1.067 166 Y CB 1.360 39.847 38.460 0.046 0.000 1.199 166 Y HN 0.699 nan 8.280 nan 0.000 0.450 167 E N 4.182 124.124 120.200 -0.429 0.000 2.202 167 E HA -0.281 4.068 4.350 -0.002 0.000 0.214 167 E C 1.045 177.527 176.600 -0.196 0.000 1.303 167 E CA 1.249 57.456 56.400 -0.323 0.000 0.714 167 E CB -1.233 28.214 29.700 -0.422 0.000 1.130 167 E HN 1.142 nan 8.360 nan 0.000 0.356 168 G N -1.229 107.464 108.800 -0.179 0.000 2.162 168 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.260 168 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.260 168 G C -0.268 174.282 174.900 -0.583 0.000 0.976 168 G CA 0.499 45.403 45.100 -0.327 0.000 0.655 168 G HN 0.402 nan 8.290 nan 0.000 0.533 169 Y N 0.727 121.004 120.300 -0.038 0.000 2.328 169 Y HA 0.636 5.185 4.550 -0.002 0.000 0.336 169 Y C 0.674 176.586 175.900 0.019 0.000 0.960 169 Y CA -0.477 57.611 58.100 -0.019 0.000 1.134 169 Y CB 1.821 40.267 38.460 -0.023 0.000 1.166 169 Y HN 0.437 nan 8.280 nan 0.000 0.464 170 A N 4.669 127.571 122.820 0.136 0.000 2.488 170 A HA 0.378 4.697 4.320 -0.002 0.000 0.249 170 A C -0.384 177.230 177.584 0.050 0.000 1.083 170 A CA -0.383 51.693 52.037 0.066 0.000 0.768 170 A CB -0.060 18.959 19.000 0.031 0.000 1.017 170 A HN 0.854 nan 8.150 nan 0.000 0.496 171 L N 5.480 126.684 121.223 -0.030 0.000 2.334 171 L HA 0.229 4.568 4.340 -0.002 0.000 0.286 171 L C -1.227 175.452 176.870 -0.319 0.000 1.108 171 L CA -1.483 53.256 54.840 -0.169 0.000 0.875 171 L CB 0.856 42.752 42.059 -0.271 0.000 1.246 171 L HN 0.620 nan 8.230 nan 0.000 0.439 172 P HA -0.202 nan 4.420 nan 0.000 0.218 172 P C 1.231 178.468 177.300 -0.104 0.000 1.149 172 P CA 1.434 64.484 63.100 -0.084 0.000 0.817 172 P CB -0.129 31.578 31.700 0.012 0.000 0.785 173 H N -0.577 118.489 119.070 -0.007 0.000 2.521 173 H HA 0.241 4.796 4.556 -0.002 0.000 0.286 173 H C 1.219 176.536 175.328 -0.019 0.000 1.034 173 H CA 1.183 57.223 56.048 -0.014 0.000 1.278 173 H CB -0.532 29.217 29.762 -0.021 0.000 1.386 173 H HN 0.109 nan 8.280 nan 0.000 0.567 174 A N 1.286 123.858 122.820 -0.413 0.000 2.431 174 A HA 0.290 4.609 4.320 -0.002 0.000 0.239 174 A C 0.965 178.470 177.584 -0.132 0.000 1.230 174 A CA -0.532 51.373 52.037 -0.220 0.000 0.928 174 A CB 0.072 18.902 19.000 -0.284 0.000 1.006 174 A HN 0.192 nan 8.150 nan 0.000 0.520 175 I N 2.033 122.536 120.570 -0.111 0.000 2.618 175 I HA 0.082 4.251 4.170 -0.002 0.000 0.284 175 I C -0.148 175.978 176.117 0.015 0.000 1.146 175 I CA 0.534 61.812 61.300 -0.037 0.000 1.425 175 I CB 0.615 38.593 38.000 -0.036 0.000 1.383 175 I HN 0.220 nan 8.210 nan 0.000 0.562 176 M N 7.022 126.651 119.600 0.049 0.000 2.465 176 M HA 0.463 4.942 4.480 -0.002 0.000 0.316 176 M C -0.470 175.869 176.300 0.064 0.000 1.121 176 M CA -0.507 54.814 55.300 0.036 0.000 0.934 176 M CB 2.037 34.631 32.600 -0.011 0.000 1.692 176 M HN 0.556 nan 8.290 nan 0.000 0.444 177 R N 2.649 123.137 120.500 -0.021 0.000 2.599 177 R HA 0.765 5.104 4.340 -0.002 0.000 0.295 177 R C -2.167 174.013 176.300 -0.200 0.000 0.963 177 R CA -0.696 55.270 56.100 -0.223 0.000 0.883 177 R CB 1.838 32.067 30.300 -0.119 0.000 1.171 177 R HN 0.634 nan 8.270 nan 0.000 0.450 178 L N 3.970 125.036 121.223 -0.263 0.000 2.404 178 L HA 0.380 4.719 4.340 -0.002 0.000 0.272 178 L C -1.224 175.534 176.870 -0.187 0.000 0.980 178 L CA -0.280 54.450 54.840 -0.183 0.000 0.836 178 L CB 1.964 43.924 42.059 -0.165 0.000 1.238 178 L HN 0.632 nan 8.230 nan 0.000 0.408 179 D N 7.151 127.465 120.400 -0.144 0.000 2.688 179 D HA 0.256 4.895 4.640 -0.002 0.000 0.228 179 D C -0.617 175.616 176.300 -0.111 0.000 1.116 179 D CA 0.550 54.475 54.000 -0.125 0.000 1.023 179 D CB 0.304 41.046 40.800 -0.097 0.000 1.100 179 D HN 0.489 nan 8.370 nan 0.000 0.487 180 L N 0.020 121.172 121.223 -0.117 0.000 2.751 180 L HA 0.571 4.910 4.340 -0.002 0.000 0.261 180 L C -1.903 174.911 176.870 -0.093 0.000 0.927 180 L CA -0.236 54.542 54.840 -0.104 0.000 0.968 180 L CB 1.243 43.231 42.059 -0.118 0.000 1.432 180 L HN 0.196 nan 8.230 nan 0.000 0.439 181 A N 3.005 125.786 122.820 -0.065 0.000 2.806 181 A HA 0.691 5.010 4.320 -0.002 0.000 0.310 181 A C 0.908 178.492 177.584 -0.000 0.000 1.169 181 A CA 0.072 52.089 52.037 -0.033 0.000 0.621 181 A CB 0.008 18.988 19.000 -0.034 0.000 1.412 181 A HN 1.124 nan 8.150 nan 0.000 0.576 182 G N 0.520 109.337 108.800 0.028 0.000 2.740 182 G HA2 -0.419 3.540 3.960 -0.002 0.000 0.224 182 G HA3 -0.419 3.540 3.960 -0.002 0.000 0.224 182 G C 1.512 176.434 174.900 0.037 0.000 1.156 182 G CA 2.310 47.440 45.100 0.049 0.000 0.766 182 G HN 1.205 nan 8.290 nan 0.000 0.623 183 R N 0.137 120.643 120.500 0.011 0.000 2.115 183 R HA -0.015 4.324 4.340 -0.002 0.000 0.230 183 R C 1.844 178.150 176.300 0.010 0.000 1.111 183 R CA 1.768 57.873 56.100 0.007 0.000 0.976 183 R CB -0.571 29.718 30.300 -0.019 0.000 0.870 183 R HN 0.306 nan 8.270 nan 0.000 0.445 184 D N 1.173 121.572 120.400 -0.001 0.000 2.097 184 D HA -0.127 4.512 4.640 -0.002 0.000 0.195 184 D C 1.983 178.314 176.300 0.052 0.000 0.989 184 D CA 1.032 55.037 54.000 0.007 0.000 0.827 184 D CB -0.043 40.738 40.800 -0.030 0.000 0.966 184 D HN 0.175 nan 8.370 nan 0.000 0.456 185 L N 1.152 122.408 121.223 0.055 0.000 2.083 185 L HA -0.118 4.221 4.340 -0.002 0.000 0.209 185 L C 2.552 179.490 176.870 0.114 0.000 1.083 185 L CA 1.429 56.330 54.840 0.103 0.000 0.752 185 L CB -1.162 40.961 42.059 0.105 0.000 0.899 185 L HN -0.010 nan 8.230 nan 0.000 0.433 186 T N -0.903 113.695 114.554 0.072 0.000 2.643 186 T HA -0.184 4.165 4.350 -0.002 0.000 0.264 186 T C 1.521 176.239 174.700 0.030 0.000 1.045 186 T CA 1.591 63.710 62.100 0.032 0.000 1.155 186 T CB -0.238 68.642 68.868 0.020 0.000 0.863 186 T HN 0.284 nan 8.240 nan 0.000 0.420 187 D N -0.127 120.306 120.400 0.054 0.000 2.123 187 D HA -0.092 4.547 4.640 -0.002 0.000 0.196 187 D C 1.730 178.088 176.300 0.098 0.000 0.992 187 D CA 0.977 55.015 54.000 0.063 0.000 0.833 187 D CB -0.370 40.468 40.800 0.063 0.000 0.954 187 D HN 0.393 nan 8.370 nan 0.000 0.455 188 Y N 1.139 121.431 120.300 -0.012 0.000 2.200 188 Y HA -0.082 4.467 4.550 -0.002 0.000 0.290 188 Y C 2.217 178.103 175.900 -0.024 0.000 1.137 188 Y CA 0.951 59.044 58.100 -0.011 0.000 1.163 188 Y CB -0.434 38.024 38.460 -0.004 0.000 0.988 188 Y HN -0.056 nan 8.280 nan 0.000 0.518 189 L N -0.599 120.594 121.223 -0.051 0.000 2.046 189 L HA -0.276 4.063 4.340 -0.002 0.000 0.208 189 L C 2.280 179.040 176.870 -0.183 0.000 1.077 189 L CA 1.696 56.438 54.840 -0.162 0.000 0.747 189 L CB -0.355 41.637 42.059 -0.112 0.000 0.896 189 L HN 0.380 nan 8.230 nan 0.000 0.432 190 M N -0.600 118.927 119.600 -0.121 0.000 2.073 190 M HA -0.330 4.149 4.480 -0.002 0.000 0.258 190 M C 2.302 178.609 176.300 0.010 0.000 1.070 190 M CA 1.926 57.199 55.300 -0.044 0.000 1.103 190 M CB -0.511 32.102 32.600 0.022 0.000 1.321 190 M HN 0.129 nan 8.290 nan 0.000 0.405 191 K N 0.928 121.298 120.400 -0.050 0.000 2.009 191 K HA -0.197 4.122 4.320 -0.002 0.000 0.210 191 K C 1.831 178.350 176.600 -0.135 0.000 1.049 191 K CA 1.980 58.224 56.287 -0.071 0.000 0.929 191 K CB -0.352 32.107 32.500 -0.069 0.000 0.714 191 K HN 0.523 nan 8.250 nan 0.000 0.440 192 I N -1.638 118.755 120.570 -0.296 0.000 2.439 192 I HA -0.164 4.005 4.170 -0.002 0.000 0.251 192 I C 1.699 177.752 176.117 -0.106 0.000 1.139 192 I CA 0.706 61.839 61.300 -0.279 0.000 1.438 192 I CB -0.214 37.500 38.000 -0.477 0.000 1.085 192 I HN -0.003 nan 8.210 nan 0.000 0.427 193 L N 1.691 122.896 121.223 -0.029 0.000 2.083 193 L HA -0.130 4.209 4.340 -0.002 0.000 0.209 193 L C 2.633 179.672 176.870 0.282 0.000 1.083 193 L CA 2.018 56.967 54.840 0.182 0.000 0.752 193 L CB -1.574 40.604 42.059 0.197 0.000 0.899 193 L HN 0.339 nan 8.230 nan 0.000 0.433 194 T N -1.334 113.338 114.554 0.198 0.000 2.867 194 T HA -0.150 4.199 4.350 -0.002 0.000 0.268 194 T C 1.767 176.477 174.700 0.016 0.000 1.057 194 T CA 1.084 63.255 62.100 0.120 0.000 1.136 194 T CB -0.017 68.909 68.868 0.098 0.000 0.874 194 T HN 0.372 nan 8.240 nan 0.000 0.466 195 E N 0.709 120.900 120.200 -0.016 0.000 2.051 195 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 195 E C 2.397 178.958 176.600 -0.066 0.000 0.991 195 E CA 0.822 57.192 56.400 -0.050 0.000 0.799 195 E CB -0.082 29.574 29.700 -0.074 0.000 0.748 195 E HN 0.114 nan 8.360 nan 0.000 0.449 196 R N -0.469 119.998 120.500 -0.056 0.000 2.119 196 R HA -0.169 4.170 4.340 -0.002 0.000 0.246 196 R C 1.409 177.575 176.300 -0.222 0.000 1.146 196 R CA 2.213 58.253 56.100 -0.101 0.000 0.962 196 R CB -0.320 29.968 30.300 -0.021 0.000 0.863 196 R HN 0.320 nan 8.270 nan 0.000 0.442 197 G N -4.214 104.430 108.800 -0.259 0.000 3.272 197 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.219 197 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.219 197 G C -0.209 174.476 174.900 -0.359 0.000 0.952 197 G CA -0.146 44.761 45.100 -0.320 0.000 0.833 197 G HN 0.226 nan 8.290 nan 0.000 0.608 198 Y N 1.102 121.384 120.300 -0.029 0.000 2.240 198 Y HA 0.651 5.200 4.550 -0.002 0.000 0.341 198 Y C 1.051 176.830 175.900 -0.202 0.000 1.326 198 Y CA 0.273 58.296 58.100 -0.130 0.000 1.569 198 Y CB 1.048 39.456 38.460 -0.086 0.000 1.426 198 Y HN 0.084 nan 8.280 nan 0.000 0.587 199 S N 0.665 116.221 115.700 -0.239 0.000 2.659 199 S HA 0.590 5.059 4.470 -0.002 0.000 0.312 199 S C -1.727 172.534 174.600 -0.566 0.000 1.114 199 S CA -0.583 57.465 58.200 -0.253 0.000 1.063 199 S CB -0.260 62.844 63.200 -0.159 0.000 0.996 199 S HN 0.424 nan 8.310 nan 0.000 0.478 200 F N 4.507 124.480 119.950 0.038 0.000 2.646 200 F HA 0.461 4.986 4.527 -0.002 0.000 0.364 200 F C 0.520 176.325 175.800 0.009 0.000 1.137 200 F CA -0.543 57.466 58.000 0.016 0.000 1.085 200 F CB 1.617 40.617 39.000 -0.001 0.000 1.331 200 F HN 0.409 nan 8.300 nan 0.000 0.472 201 V N -0.533 119.462 119.914 0.135 0.000 3.251 201 V HA 0.033 4.152 4.120 -0.002 0.000 0.239 201 V C 0.976 177.114 176.094 0.074 0.000 1.332 201 V CA 0.708 63.059 62.300 0.084 0.000 1.224 201 V CB 0.733 32.580 31.823 0.041 0.000 1.004 201 V HN 0.653 nan 8.190 nan 0.000 0.464 202 T N -1.440 113.156 114.554 0.071 0.000 2.899 202 T HA 0.116 4.465 4.350 -0.002 0.000 0.295 202 T C 1.284 176.026 174.700 0.069 0.000 1.033 202 T CA 0.652 62.786 62.100 0.057 0.000 1.084 202 T CB 1.368 70.261 68.868 0.042 0.000 0.979 202 T HN 0.201 nan 8.240 nan 0.000 0.532 203 T N 2.347 116.932 114.554 0.053 0.000 2.665 203 T HA -0.148 4.201 4.350 -0.002 0.000 0.268 203 T C 2.433 177.167 174.700 0.057 0.000 1.035 203 T CA 1.741 63.872 62.100 0.051 0.000 1.151 203 T CB -1.012 67.879 68.868 0.038 0.000 0.862 203 T HN 0.860 nan 8.240 nan 0.000 0.438 204 A N 1.493 124.345 122.820 0.054 0.000 1.927 204 A HA -0.259 4.059 4.320 -0.002 0.000 0.220 204 A C 2.202 179.841 177.584 0.092 0.000 1.185 204 A CA 2.200 54.274 52.037 0.061 0.000 0.639 204 A CB -0.721 18.310 19.000 0.052 0.000 0.820 204 A HN 0.629 nan 8.150 nan 0.000 0.451 205 E N -1.285 118.990 120.200 0.125 0.000 2.152 205 E HA -0.148 4.200 4.350 -0.002 0.000 0.192 205 E C 2.267 178.967 176.600 0.166 0.000 0.983 205 E CA 0.834 57.373 56.400 0.232 0.000 0.818 205 E CB -0.126 29.756 29.700 0.304 0.000 0.758 205 E HN 0.630 nan 8.360 nan 0.000 0.467 206 R N 1.029 121.588 120.500 0.098 0.000 2.091 206 R HA -0.179 4.160 4.340 -0.002 0.000 0.238 206 R C 1.801 178.107 176.300 0.009 0.000 1.136 206 R CA 1.294 57.418 56.100 0.041 0.000 0.959 206 R CB 0.093 30.421 30.300 0.047 0.000 0.856 206 R HN 0.034 nan 8.270 nan 0.000 0.437 207 E N 0.524 120.743 120.200 0.031 0.000 2.150 207 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 207 E C 1.989 178.594 176.600 0.008 0.000 0.985 207 E CA 1.062 57.477 56.400 0.023 0.000 0.814 207 E CB -0.107 29.616 29.700 0.038 0.000 0.752 207 E HN 0.469 nan 8.360 nan 0.000 0.466 208 I N 0.131 120.710 120.570 0.015 0.000 2.233 208 I HA -0.218 3.951 4.170 -0.002 0.000 0.243 208 I C 2.369 178.372 176.117 -0.190 0.000 1.093 208 I CA 0.579 61.875 61.300 -0.007 0.000 1.380 208 I CB -0.333 37.722 38.000 0.092 0.000 1.067 208 I HN -0.102 nan 8.210 nan 0.000 0.413 209 V N 0.935 120.671 119.914 -0.298 0.000 2.380 209 V HA -0.332 3.787 4.120 -0.002 0.000 0.251 209 V C 2.630 178.583 176.094 -0.236 0.000 1.063 209 V CA 2.030 64.080 62.300 -0.416 0.000 1.055 209 V CB -0.911 30.662 31.823 -0.417 0.000 0.657 209 V HN 0.417 nan 8.190 nan 0.000 0.455 210 R N 0.088 120.511 120.500 -0.129 0.000 2.081 210 R HA -0.239 4.100 4.340 -0.002 0.000 0.235 210 R C 2.142 178.399 176.300 -0.072 0.000 1.131 210 R CA 2.323 58.383 56.100 -0.067 0.000 0.960 210 R CB -0.360 29.925 30.300 -0.024 0.000 0.856 210 R HN 0.667 nan 8.270 nan 0.000 0.436 211 D N -0.305 120.051 120.400 -0.073 0.000 2.149 211 D HA -0.088 4.551 4.640 -0.002 0.000 0.201 211 D C 1.884 178.122 176.300 -0.104 0.000 0.972 211 D CA 1.007 54.985 54.000 -0.035 0.000 0.835 211 D CB 0.090 40.925 40.800 0.058 0.000 0.966 211 D HN 0.287 nan 8.370 nan 0.000 0.476 212 I N 0.445 120.823 120.570 -0.319 0.000 2.179 212 I HA -0.237 3.932 4.170 -0.002 0.000 0.242 212 I C 2.513 178.518 176.117 -0.185 0.000 1.088 212 I CA 1.008 62.029 61.300 -0.466 0.000 1.357 212 I CB -0.404 37.166 38.000 -0.716 0.000 1.051 212 I HN 0.048 nan 8.210 nan 0.000 0.409 213 K N 1.521 121.843 120.400 -0.130 0.000 2.020 213 K HA -0.246 4.073 4.320 -0.002 0.000 0.212 213 K C 1.863 178.485 176.600 0.035 0.000 1.050 213 K CA 2.035 58.324 56.287 0.003 0.000 0.929 213 K CB -0.110 32.405 32.500 0.026 0.000 0.714 213 K HN 0.384 nan 8.250 nan 0.000 0.443 214 E N -0.213 119.965 120.200 -0.037 0.000 2.347 214 E HA -0.088 4.261 4.350 -0.002 0.000 0.196 214 E C 1.842 178.417 176.600 -0.041 0.000 1.008 214 E CA 0.578 56.925 56.400 -0.089 0.000 0.852 214 E CB 0.259 29.905 29.700 -0.089 0.000 0.783 214 E HN 0.241 nan 8.360 nan 0.000 0.505 215 K N -0.089 120.315 120.400 0.006 0.000 2.276 215 K HA 0.146 4.465 4.320 -0.002 0.000 0.198 215 K C 1.690 178.336 176.600 0.077 0.000 1.052 215 K CA 0.472 56.786 56.287 0.046 0.000 0.984 215 K CB 0.602 33.157 32.500 0.092 0.000 0.836 215 K HN 0.126 nan 8.250 nan 0.000 0.490 216 L N -0.346 120.931 121.223 0.090 0.000 2.840 216 L HA 0.191 4.530 4.340 -0.002 0.000 0.249 216 L C 0.739 177.758 176.870 0.249 0.000 1.119 216 L CA -0.276 54.645 54.840 0.135 0.000 0.930 216 L CB 0.800 42.913 42.059 0.089 0.000 1.295 216 L HN -0.028 nan 8.230 nan 0.000 0.534 217 C N 0.838 120.299 119.300 0.268 0.000 2.649 217 C HA 0.381 4.840 4.460 -0.002 0.000 0.377 217 C C -0.137 175.196 174.990 0.572 0.000 1.321 217 C CA -0.128 59.118 59.018 0.379 0.000 2.368 217 C CB -0.120 27.855 27.740 0.392 0.000 2.597 217 C HN 0.420 nan 8.230 nan 0.000 0.678 218 Y N -1.940 118.530 120.300 0.285 0.000 2.638 218 Y HA 0.542 5.090 4.550 -0.002 0.000 0.334 218 Y C -1.394 174.608 175.900 0.170 0.000 1.182 218 Y CA -1.284 56.970 58.100 0.256 0.000 1.102 218 Y CB -0.060 38.514 38.460 0.191 0.000 1.343 218 Y HN 0.309 nan 8.280 nan 0.000 0.463 219 V N 3.312 123.277 119.914 0.086 0.000 2.432 219 V HA 0.724 4.843 4.120 -0.002 0.000 0.275 219 V C 0.610 176.677 176.094 -0.044 0.000 1.043 219 V CA -0.026 62.236 62.300 -0.064 0.000 0.925 219 V CB 0.782 32.604 31.823 -0.001 0.000 0.985 219 V HN 1.064 nan 8.190 nan 0.000 0.466 220 A N 4.409 127.133 122.820 -0.160 0.000 2.388 220 A HA 0.422 4.741 4.320 -0.002 0.000 0.257 220 A C 0.909 178.407 177.584 -0.143 0.000 1.095 220 A CA -0.298 51.650 52.037 -0.149 0.000 0.791 220 A CB 0.375 19.170 19.000 -0.342 0.000 1.029 220 A HN 0.895 nan 8.150 nan 0.000 0.489 221 L N 1.095 122.259 121.223 -0.099 0.000 2.017 221 L HA -0.019 4.320 4.340 -0.002 0.000 0.208 221 L C 0.539 177.329 176.870 -0.134 0.000 1.073 221 L CA 2.034 56.808 54.840 -0.110 0.000 0.745 221 L CB -0.048 41.972 42.059 -0.065 0.000 0.894 221 L HN 0.755 nan 8.230 nan 0.000 0.432 222 D N -1.840 118.488 120.400 -0.120 0.000 2.408 222 D HA 0.054 4.693 4.640 -0.002 0.000 0.243 222 D C 0.597 176.842 176.300 -0.092 0.000 1.075 222 D CA -0.478 53.464 54.000 -0.096 0.000 0.832 222 D CB 1.280 42.030 40.800 -0.083 0.000 1.162 222 D HN 0.072 nan 8.370 nan 0.000 0.515 223 F N 4.229 124.078 119.950 -0.168 0.000 2.051 223 F HA -0.132 4.395 4.527 -0.000 0.000 0.296 223 F C 1.862 177.635 175.800 -0.044 0.000 1.122 223 F CA 1.509 59.446 58.000 -0.106 0.000 1.201 223 F CB 0.171 39.156 39.000 -0.026 0.000 0.978 223 F HN 0.396 nan 8.300 nan 0.000 0.472 224 E N 0.549 120.634 120.200 -0.192 0.000 2.070 224 E HA -0.246 4.103 4.350 -0.002 0.000 0.197 224 E C 1.951 178.404 176.600 -0.245 0.000 1.004 224 E CA 1.444 57.693 56.400 -0.252 0.000 0.805 224 E CB -0.776 28.891 29.700 -0.055 0.000 0.744 224 E HN 0.455 nan 8.360 nan 0.000 0.451 225 N N 0.921 119.511 118.700 -0.183 0.000 2.205 225 N HA -0.170 4.569 4.740 -0.002 0.000 0.186 225 N C 1.793 177.169 175.510 -0.224 0.000 1.015 225 N CA 0.979 53.931 53.050 -0.163 0.000 0.862 225 N CB -0.239 38.173 38.487 -0.126 0.000 0.986 225 N HN 0.175 nan 8.380 nan 0.000 0.429 226 E N 0.244 120.221 120.200 -0.371 0.000 2.072 226 E HA 0.020 4.369 4.350 -0.002 0.000 0.190 226 E C 1.906 178.299 176.600 -0.345 0.000 0.982 226 E CA 0.773 56.834 56.400 -0.565 0.000 0.803 226 E CB -0.062 28.909 29.700 -1.217 0.000 0.755 226 E HN 0.166 nan 8.360 nan 0.000 0.453 227 M N 0.062 119.511 119.600 -0.252 0.000 2.080 227 M HA -0.154 4.325 4.480 -0.002 0.000 0.260 227 M C 2.347 178.627 176.300 -0.033 0.000 1.068 227 M CA 1.712 57.000 55.300 -0.020 0.000 1.109 227 M CB -1.327 31.148 32.600 -0.208 0.000 1.342 227 M HN 0.216 nan 8.290 nan 0.000 0.405 228 A N 0.336 123.100 122.820 -0.094 0.000 1.917 228 A HA -0.178 4.141 4.320 -0.002 0.000 0.219 228 A C 2.317 179.880 177.584 -0.036 0.000 1.182 228 A CA 2.564 54.565 52.037 -0.060 0.000 0.633 228 A CB -1.228 17.729 19.000 -0.071 0.000 0.819 228 A HN 0.570 nan 8.150 nan 0.000 0.448 229 T N 0.115 114.640 114.554 -0.048 0.000 2.777 229 T HA 0.084 4.433 4.350 -0.002 0.000 0.266 229 T C 2.149 176.866 174.700 0.027 0.000 1.040 229 T CA 1.385 63.473 62.100 -0.020 0.000 1.141 229 T CB -0.420 68.424 68.868 -0.040 0.000 0.868 229 T HN 0.592 nan 8.240 nan 0.000 0.444 230 A N 1.397 124.262 122.820 0.075 0.000 2.014 230 A HA 0.404 4.723 4.320 -0.002 0.000 0.218 230 A C 2.363 179.994 177.584 0.078 0.000 1.163 230 A CA 1.215 53.333 52.037 0.135 0.000 0.652 230 A CB -0.717 18.454 19.000 0.286 0.000 0.808 230 A HN 0.502 nan 8.150 nan 0.000 0.449 231 A N -1.092 121.756 122.820 0.047 0.000 2.276 231 A HA 0.366 4.684 4.320 -0.002 0.000 0.212 231 A C 1.724 179.317 177.584 0.014 0.000 1.230 231 A CA 1.090 53.140 52.037 0.023 0.000 0.844 231 A CB -0.245 18.759 19.000 0.007 0.000 0.860 231 A HN 0.351 nan 8.150 nan 0.000 0.486 232 S N -1.315 114.395 115.700 0.018 0.000 2.741 232 S HA 0.193 4.662 4.470 -0.002 0.000 0.245 232 S C 0.880 175.489 174.600 0.015 0.000 1.083 232 S CA 0.443 58.649 58.200 0.010 0.000 0.873 232 S CB 0.237 63.438 63.200 0.002 0.000 0.814 232 S HN 0.810 nan 8.310 nan 0.000 0.476 233 S N -0.088 115.627 115.700 0.024 0.000 2.794 233 S HA 0.551 5.020 4.470 -0.002 0.000 0.299 233 S C 0.059 174.682 174.600 0.039 0.000 1.179 233 S CA -0.425 57.790 58.200 0.026 0.000 0.838 233 S CB 1.290 64.501 63.200 0.019 0.000 1.206 233 S HN -0.041 nan 8.310 nan 0.000 0.523 234 S N 1.007 116.729 115.700 0.036 0.000 2.535 234 S HA 0.078 4.547 4.470 -0.002 0.000 0.214 234 S C 1.851 176.480 174.600 0.049 0.000 0.980 234 S CA 0.426 58.653 58.200 0.045 0.000 0.907 234 S CB -0.235 62.987 63.200 0.037 0.000 0.790 234 S HN 0.902 nan 8.310 nan 0.000 0.510 235 S N 1.399 117.122 115.700 0.039 0.000 2.462 235 S HA -0.034 4.435 4.470 -0.002 0.000 0.243 235 S C 1.206 175.830 174.600 0.041 0.000 1.003 235 S CA 0.858 59.076 58.200 0.030 0.000 0.970 235 S CB -0.250 62.960 63.200 0.017 0.000 0.762 235 S HN 0.304 nan 8.310 nan 0.000 0.510 236 L N 0.893 122.162 121.223 0.077 0.000 2.766 236 L HA 0.475 4.814 4.340 -0.002 0.000 0.242 236 L C 0.499 177.456 176.870 0.145 0.000 1.136 236 L CA 0.037 54.951 54.840 0.123 0.000 0.933 236 L CB -0.238 41.946 42.059 0.207 0.000 1.241 236 L HN 0.296 nan 8.230 nan 0.000 0.522 237 E N 0.469 120.733 120.200 0.107 0.000 2.349 237 E HA 0.303 4.652 4.350 -0.002 0.000 0.265 237 E C -0.221 176.434 176.600 0.091 0.000 1.064 237 E CA -0.263 56.200 56.400 0.105 0.000 0.886 237 E CB 0.997 30.750 29.700 0.088 0.000 1.036 237 E HN -0.114 nan 8.360 nan 0.000 0.413 238 K N 1.088 121.548 120.400 0.100 0.000 2.464 238 K HA 0.355 4.674 4.320 -0.002 0.000 0.253 238 K C -0.873 175.791 176.600 0.105 0.000 0.933 238 K CA -0.654 55.689 56.287 0.093 0.000 0.801 238 K CB 2.185 34.745 32.500 0.100 0.000 1.271 238 K HN 0.435 nan 8.250 nan 0.000 0.430 239 S N 1.103 116.861 115.700 0.096 0.000 2.603 239 S HA 0.414 4.883 4.470 -0.002 0.000 0.268 239 S C -0.696 174.002 174.600 0.163 0.000 1.317 239 S CA -0.484 57.779 58.200 0.104 0.000 1.012 239 S CB 0.466 63.703 63.200 0.063 0.000 0.926 239 S HN 0.575 nan 8.310 nan 0.000 0.539 240 Y N 0.222 120.523 120.300 0.001 0.000 2.441 240 Y HA 0.369 4.918 4.550 -0.002 0.000 0.334 240 Y C -0.870 175.022 175.900 -0.014 0.000 1.061 240 Y CA -0.566 57.527 58.100 -0.011 0.000 1.032 240 Y CB 1.312 39.754 38.460 -0.029 0.000 1.266 240 Y HN 0.752 nan 8.280 nan 0.000 0.441 241 E N 6.191 126.045 120.200 -0.576 0.000 2.174 241 E HA 0.444 4.793 4.350 -0.002 0.000 0.282 241 E C -1.113 175.239 176.600 -0.414 0.000 0.992 241 E CA -0.485 55.699 56.400 -0.360 0.000 0.803 241 E CB 0.836 30.378 29.700 -0.262 0.000 1.090 241 E HN 0.713 nan 8.360 nan 0.000 0.396 242 L N 5.319 126.483 121.223 -0.098 0.000 2.439 242 L HA 0.275 4.614 4.340 -0.002 0.000 0.259 242 L C -1.555 175.315 176.870 0.001 0.000 1.129 242 L CA -1.905 52.959 54.840 0.038 0.000 0.803 242 L CB 0.522 42.646 42.059 0.109 0.000 1.161 242 L HN 0.547 nan 8.230 nan 0.000 0.462 243 P HA -0.076 nan 4.420 nan 0.000 0.239 243 P C 0.097 177.407 177.300 0.017 0.000 1.184 243 P CA 0.642 63.756 63.100 0.024 0.000 0.760 243 P CB -0.073 31.655 31.700 0.047 0.000 0.884 244 D N -3.082 117.329 120.400 0.020 0.000 2.369 244 D HA 0.240 4.879 4.640 -0.002 0.000 0.211 244 D C 1.400 177.701 176.300 0.002 0.000 1.077 244 D CA 0.185 54.191 54.000 0.011 0.000 0.842 244 D CB -0.369 40.439 40.800 0.013 0.000 0.947 244 D HN 0.065 nan 8.370 nan 0.000 0.509 245 G N 0.250 109.046 108.800 -0.006 0.000 2.195 245 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.246 245 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.246 245 G C 0.129 175.022 174.900 -0.012 0.000 0.984 245 G CA 0.044 45.135 45.100 -0.016 0.000 0.633 245 G HN 0.530 nan 8.290 nan 0.000 0.525 246 Q N 0.741 120.543 119.800 0.002 0.000 2.313 246 Q HA 0.466 4.805 4.340 -0.002 0.000 0.266 246 Q C 0.086 176.094 176.000 0.013 0.000 0.989 246 Q CA -0.175 55.637 55.803 0.015 0.000 0.890 246 Q CB 0.879 29.634 28.738 0.027 0.000 1.200 246 Q HN 0.248 nan 8.270 nan 0.000 0.396 247 V N 6.612 126.538 119.914 0.021 0.000 2.439 247 V HA 0.406 4.525 4.120 -0.002 0.000 0.282 247 V C 0.140 176.272 176.094 0.064 0.000 1.039 247 V CA -0.461 61.855 62.300 0.027 0.000 0.913 247 V CB 0.952 32.786 31.823 0.019 0.000 0.983 247 V HN 0.711 nan 8.190 nan 0.000 0.460 248 I N 0.927 121.540 120.570 0.072 0.000 2.647 248 I HA 0.636 4.805 4.170 -0.002 0.000 0.295 248 I C -0.208 175.978 176.117 0.116 0.000 1.078 248 I CA -0.362 60.975 61.300 0.062 0.000 1.048 248 I CB 2.412 40.253 38.000 -0.265 0.000 1.239 248 I HN 0.390 nan 8.210 nan 0.000 0.421 249 T N 7.272 121.945 114.554 0.199 0.000 2.780 249 T HA 0.463 4.812 4.350 -0.002 0.000 0.294 249 T C -0.170 174.645 174.700 0.190 0.000 0.949 249 T CA -0.201 62.004 62.100 0.175 0.000 1.074 249 T CB 0.613 69.577 68.868 0.159 0.000 0.910 249 T HN 0.539 nan 8.240 nan 0.000 0.501 250 I N 2.459 123.106 120.570 0.129 0.000 2.436 250 I HA 0.741 4.910 4.170 -0.002 0.000 0.289 250 I C 0.138 176.312 176.117 0.096 0.000 1.010 250 I CA -0.392 60.970 61.300 0.104 0.000 1.098 250 I CB 1.327 39.347 38.000 0.032 0.000 1.266 250 I HN 0.708 nan 8.210 nan 0.000 0.434 251 G N 6.028 114.873 108.800 0.074 0.000 2.887 251 G HA2 0.023 3.982 3.960 -0.002 0.000 0.210 251 G HA3 0.023 3.982 3.960 -0.002 0.000 0.210 251 G C 0.651 175.572 174.900 0.036 0.000 1.964 251 G CA 0.456 45.605 45.100 0.082 0.000 0.738 251 G HN 0.684 nan 8.290 nan 0.000 0.790 252 N N 1.159 119.819 118.700 -0.067 0.000 2.520 252 N HA -0.012 4.727 4.740 -0.002 0.000 0.185 252 N C 1.348 176.454 175.510 -0.673 0.000 1.068 252 N CA 1.301 54.102 53.050 -0.415 0.000 0.911 252 N CB -0.172 38.147 38.487 -0.281 0.000 0.961 252 N HN 0.397 nan 8.380 nan 0.000 0.446 253 E N 0.465 120.480 120.200 -0.308 0.000 2.333 253 E HA -0.033 4.316 4.350 -0.002 0.000 0.198 253 E C 1.761 178.229 176.600 -0.221 0.000 1.007 253 E CA 0.615 56.864 56.400 -0.251 0.000 0.845 253 E CB -0.091 29.523 29.700 -0.143 0.000 0.766 253 E HN 0.487 nan 8.360 nan 0.000 0.507 254 R N -0.280 120.116 120.500 -0.173 0.000 2.075 254 R HA -0.088 4.251 4.340 -0.002 0.000 0.232 254 R C 1.795 178.015 176.300 -0.133 0.000 1.126 254 R CA 1.666 57.766 56.100 -0.000 0.000 0.963 254 R CB -0.292 30.199 30.300 0.318 0.000 0.858 254 R HN 0.392 nan 8.270 nan 0.000 0.435 255 F N -1.385 118.409 119.950 -0.261 0.000 2.717 255 F HA 0.367 4.893 4.527 -0.002 0.000 0.295 255 F C 1.867 177.634 175.800 -0.054 0.000 1.117 255 F CA -0.483 57.277 58.000 -0.400 0.000 1.361 255 F CB -0.137 38.489 39.000 -0.623 0.000 1.112 255 F HN -0.318 nan 8.300 nan 0.000 0.594 256 R N 0.410 120.759 120.500 -0.251 0.000 2.075 256 R HA -0.111 4.228 4.340 -0.002 0.000 0.232 256 R C 2.460 178.871 176.300 0.185 0.000 1.126 256 R CA 1.514 57.663 56.100 0.080 0.000 0.963 256 R CB -0.995 29.278 30.300 -0.045 0.000 0.858 256 R HN 0.594 nan 8.270 nan 0.000 0.435 257 C N 1.846 121.192 119.300 0.077 0.000 2.413 257 C HA -0.001 4.458 4.460 -0.002 0.000 0.278 257 C C -0.543 174.462 174.990 0.025 0.000 1.224 257 C CA 0.776 59.902 59.018 0.180 0.000 1.732 257 C CB -1.115 26.666 27.740 0.069 0.000 2.050 257 C HN 0.292 nan 8.230 nan 0.000 0.463 258 P HA -0.031 nan 4.420 nan 0.000 0.237 258 P C 1.047 178.234 177.300 -0.189 0.000 1.178 258 P CA 1.466 64.317 63.100 -0.415 0.000 0.766 258 P CB -0.331 30.811 31.700 -0.929 0.000 0.876 259 E N 0.447 120.582 120.200 -0.109 0.000 2.268 259 E HA -0.096 4.253 4.350 -0.002 0.000 0.195 259 E C 1.539 177.961 176.600 -0.297 0.000 0.995 259 E CA 1.233 57.524 56.400 -0.182 0.000 0.836 259 E CB -1.221 28.294 29.700 -0.308 0.000 0.763 259 E HN 0.091 nan 8.360 nan 0.000 0.491 260 T N 0.741 115.152 114.554 -0.238 0.000 2.849 260 T HA -0.139 4.210 4.350 -0.002 0.000 0.270 260 T C 1.641 176.176 174.700 -0.274 0.000 1.066 260 T CA 1.098 63.003 62.100 -0.325 0.000 1.130 260 T CB -0.176 68.514 68.868 -0.297 0.000 0.864 260 T HN 0.190 nan 8.240 nan 0.000 0.481 261 L N -0.740 120.365 121.223 -0.197 0.000 2.141 261 L HA 0.033 4.371 4.340 -0.002 0.000 0.209 261 L C 1.960 178.596 176.870 -0.389 0.000 1.094 261 L CA 1.270 55.947 54.840 -0.272 0.000 0.763 261 L CB -0.395 41.492 42.059 -0.287 0.000 0.908 261 L HN 0.271 nan 8.230 nan 0.000 0.437 262 F N -1.033 118.760 119.950 -0.261 0.000 2.446 262 F HA 0.066 4.592 4.527 -0.001 0.000 0.292 262 F C 1.212 176.863 175.800 -0.248 0.000 1.096 262 F CA 0.194 58.062 58.000 -0.219 0.000 1.438 262 F CB 0.312 39.081 39.000 -0.384 0.000 1.107 262 F HN -0.031 nan 8.300 nan 0.000 0.546 263 Q N 0.861 120.456 119.800 -0.342 0.000 2.849 263 Q HA 0.198 4.537 4.340 -0.002 0.000 0.289 263 Q C -2.157 173.553 176.000 -0.484 0.000 1.012 263 Q CA -1.554 53.919 55.803 -0.549 0.000 0.899 263 Q CB 0.980 28.993 28.738 -1.207 0.000 1.235 263 Q HN 0.077 nan 8.270 nan 0.000 0.457 264 P HA -0.179 nan 4.420 nan 0.000 0.228 264 P C 1.375 178.601 177.300 -0.124 0.000 1.151 264 P CA 1.145 64.129 63.100 -0.195 0.000 0.770 264 P CB 0.203 31.815 31.700 -0.147 0.000 0.786 265 S N -1.820 113.826 115.700 -0.090 0.000 2.469 265 S HA -0.129 4.340 4.470 -0.002 0.000 0.238 265 S C 1.826 176.519 174.600 0.156 0.000 0.998 265 S CA 0.641 58.855 58.200 0.023 0.000 0.957 265 S CB -1.787 61.440 63.200 0.046 0.000 0.764 265 S HN 0.172 nan 8.310 nan 0.000 0.514 266 F N 1.879 121.718 119.950 -0.185 0.000 2.269 266 F HA 0.059 4.585 4.527 -0.002 0.000 0.301 266 F C 1.789 177.384 175.800 -0.341 0.000 1.082 266 F CA 0.739 58.582 58.000 -0.261 0.000 1.360 266 F CB -0.156 38.590 39.000 -0.424 0.000 1.041 266 F HN 0.354 nan 8.300 nan 0.000 0.512 267 I N -2.936 117.555 120.570 -0.133 0.000 3.877 267 I HA 0.519 4.687 4.170 -0.002 0.000 0.332 267 I C 0.885 176.979 176.117 -0.038 0.000 1.525 267 I CA 0.145 61.375 61.300 -0.116 0.000 1.146 267 I CB 0.191 38.090 38.000 -0.168 0.000 1.137 267 I HN 0.050 nan 8.210 nan 0.000 0.424 268 G N 1.938 110.732 108.800 -0.011 0.000 2.212 268 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.255 268 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.255 268 G C -0.191 174.699 174.900 -0.017 0.000 1.062 268 G CA 0.027 45.126 45.100 -0.001 0.000 0.815 268 G HN 0.466 nan 8.290 nan 0.000 0.497 269 M N -0.682 118.899 119.600 -0.033 0.000 2.294 269 M HA 0.399 4.878 4.480 -0.002 0.000 0.335 269 M C 1.145 177.421 176.300 -0.041 0.000 1.079 269 M CA -0.675 54.599 55.300 -0.044 0.000 0.982 269 M CB 1.683 34.242 32.600 -0.068 0.000 1.651 269 M HN 0.147 nan 8.290 nan 0.000 0.437 270 E N 0.959 121.138 120.200 -0.035 0.000 2.274 270 E HA -0.009 4.340 4.350 -0.002 0.000 0.194 270 E C -0.107 176.468 176.600 -0.042 0.000 0.996 270 E CA 0.523 56.905 56.400 -0.030 0.000 0.840 270 E CB 0.400 30.086 29.700 -0.024 0.000 0.772 270 E HN 0.615 nan 8.360 nan 0.000 0.491 271 S N 0.576 116.244 115.700 -0.054 0.000 2.566 271 S HA 0.251 4.720 4.470 -0.002 0.000 0.280 271 S C 0.172 174.726 174.600 -0.077 0.000 1.343 271 S CA -0.134 58.027 58.200 -0.066 0.000 1.036 271 S CB 1.103 64.257 63.200 -0.077 0.000 0.866 271 S HN 0.358 nan 8.310 nan 0.000 0.526 272 A N 1.954 124.725 122.820 -0.082 0.000 2.366 272 A HA 0.594 4.913 4.320 -0.002 0.000 0.249 272 A C 0.950 178.460 177.584 -0.124 0.000 1.084 272 A CA -0.095 51.880 52.037 -0.103 0.000 0.794 272 A CB -0.337 18.599 19.000 -0.107 0.000 1.034 272 A HN 0.922 nan 8.150 nan 0.000 0.491 273 G N -0.568 108.154 108.800 -0.130 0.000 2.651 273 G HA2 0.379 4.338 3.960 -0.002 0.000 0.260 273 G HA3 0.379 4.338 3.960 -0.002 0.000 0.260 273 G C 0.940 175.765 174.900 -0.126 0.000 1.216 273 G CA 0.037 45.089 45.100 -0.080 0.000 0.913 273 G HN 1.121 nan 8.290 nan 0.000 0.535 274 I N -1.749 118.706 120.570 -0.191 0.000 2.493 274 I HA -0.119 4.050 4.170 -0.002 0.000 0.254 274 I C 2.295 178.370 176.117 -0.070 0.000 1.160 274 I CA 1.473 62.640 61.300 -0.222 0.000 1.445 274 I CB -0.568 37.197 38.000 -0.390 0.000 1.086 274 I HN 0.589 nan 8.210 nan 0.000 0.433 275 H N 1.591 120.545 119.070 -0.193 0.000 2.326 275 H HA -0.035 4.520 4.556 -0.002 0.000 0.301 275 H C 1.636 176.997 175.328 0.054 0.000 1.081 275 H CA 1.747 57.803 56.048 0.013 0.000 1.334 275 H CB -1.130 28.718 29.762 0.143 0.000 1.385 275 H HN 0.503 nan 8.280 nan 0.000 0.504 276 E N 0.454 120.371 120.200 -0.472 0.000 2.072 276 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 276 E C 2.384 178.949 176.600 -0.058 0.000 0.985 276 E CA 1.983 58.209 56.400 -0.289 0.000 0.801 276 E CB 0.001 29.448 29.700 -0.421 0.000 0.750 276 E HN 0.757 nan 8.360 nan 0.000 0.452 277 T N -1.190 113.312 114.554 -0.087 0.000 2.821 277 T HA -0.116 4.232 4.350 -0.002 0.000 0.267 277 T C 2.081 176.772 174.700 -0.015 0.000 1.046 277 T CA 1.544 63.614 62.100 -0.049 0.000 1.139 277 T CB -0.571 68.252 68.868 -0.074 0.000 0.871 277 T HN -0.036 nan 8.240 nan 0.000 0.454 278 T N 0.972 115.532 114.554 0.010 0.000 2.643 278 T HA -0.090 4.259 4.350 -0.002 0.000 0.264 278 T C 1.468 176.200 174.700 0.053 0.000 1.045 278 T CA 1.592 63.713 62.100 0.034 0.000 1.155 278 T CB -0.748 68.163 68.868 0.073 0.000 0.863 278 T HN 0.496 nan 8.240 nan 0.000 0.420 279 Y N 2.477 122.774 120.300 -0.005 0.000 2.114 279 Y HA -0.264 4.285 4.550 -0.001 0.000 0.282 279 Y C 2.076 177.962 175.900 -0.024 0.000 1.165 279 Y CA 1.803 59.913 58.100 0.017 0.000 1.148 279 Y CB -0.786 37.699 38.460 0.042 0.000 0.972 279 Y HN 0.316 nan 8.280 nan 0.000 0.504 280 N N -1.039 117.649 118.700 -0.020 0.000 2.166 280 N HA -0.199 4.540 4.740 -0.002 0.000 0.186 280 N C 2.075 177.502 175.510 -0.138 0.000 1.019 280 N CA 1.049 54.035 53.050 -0.106 0.000 0.856 280 N CB -0.382 38.098 38.487 -0.012 0.000 0.993 280 N HN 0.264 nan 8.380 nan 0.000 0.426 281 S N 1.113 116.751 115.700 -0.104 0.000 2.359 281 S HA -0.132 4.337 4.470 -0.002 0.000 0.222 281 S C 1.861 176.364 174.600 -0.162 0.000 1.038 281 S CA 1.121 59.256 58.200 -0.109 0.000 1.051 281 S CB -0.367 62.785 63.200 -0.080 0.000 0.944 281 S HN 0.223 nan 8.310 nan 0.000 0.433 282 I N 1.426 121.860 120.570 -0.226 0.000 2.264 282 I HA -0.223 3.946 4.170 -0.002 0.000 0.248 282 I C 2.506 178.441 176.117 -0.303 0.000 1.111 282 I CA 1.146 62.256 61.300 -0.318 0.000 1.382 282 I CB -0.380 37.303 38.000 -0.530 0.000 1.060 282 I HN 0.367 nan 8.210 nan 0.000 0.418 283 M N 0.379 119.769 119.600 -0.350 0.000 2.279 283 M HA -0.171 4.308 4.480 -0.002 0.000 0.264 283 M C 1.834 178.041 176.300 -0.154 0.000 1.062 283 M CA 1.606 56.730 55.300 -0.292 0.000 1.099 283 M CB -0.840 31.535 32.600 -0.375 0.000 1.394 283 M HN 0.210 nan 8.290 nan 0.000 0.426 284 K N -0.679 119.651 120.400 -0.115 0.000 2.505 284 K HA 0.076 4.395 4.320 -0.002 0.000 0.192 284 K C 0.194 176.819 176.600 0.042 0.000 1.025 284 K CA -0.074 56.201 56.287 -0.020 0.000 1.086 284 K CB 0.040 32.548 32.500 0.013 0.000 0.840 284 K HN 0.301 nan 8.250 nan 0.000 0.514 285 C N 0.839 120.118 119.300 -0.035 0.000 2.470 285 C HA 0.262 4.721 4.460 -0.002 0.000 0.341 285 C C 0.448 175.401 174.990 -0.061 0.000 1.190 285 C CA -1.406 57.600 59.018 -0.019 0.000 1.904 285 C CB 1.216 28.903 27.740 -0.088 0.000 2.354 285 C HN 0.386 nan 8.230 nan 0.000 0.509 286 D N 0.562 120.919 120.400 -0.072 0.000 2.629 286 D HA -0.033 4.606 4.640 -0.002 0.000 0.228 286 D C 1.093 177.338 176.300 -0.091 0.000 1.127 286 D CA 0.530 54.474 54.000 -0.093 0.000 0.855 286 D CB 0.611 41.331 40.800 -0.133 0.000 1.180 286 D HN 0.370 nan 8.370 nan 0.000 0.484 287 I N 3.301 123.834 120.570 -0.061 0.000 2.185 287 I HA -0.351 3.818 4.170 -0.002 0.000 0.246 287 I C 1.827 177.921 176.117 -0.038 0.000 1.088 287 I CA 1.377 62.656 61.300 -0.035 0.000 1.347 287 I CB -0.189 37.801 38.000 -0.016 0.000 1.041 287 I HN 0.428 nan 8.210 nan 0.000 0.415 288 D N 0.347 120.711 120.400 -0.059 0.000 2.268 288 D HA -0.251 4.388 4.640 -0.002 0.000 0.189 288 D C 1.963 178.214 176.300 -0.081 0.000 1.010 288 D CA 2.430 56.389 54.000 -0.069 0.000 0.862 288 D CB -0.363 40.370 40.800 -0.112 0.000 0.943 288 D HN 0.617 nan 8.370 nan 0.000 0.451 289 I N -3.074 117.406 120.570 -0.150 0.000 4.139 289 I HA 0.255 4.424 4.170 -0.002 0.000 0.335 289 I C 2.022 178.075 176.117 -0.107 0.000 1.327 289 I CA -0.200 60.993 61.300 -0.178 0.000 1.112 289 I CB 0.167 37.892 38.000 -0.457 0.000 1.058 289 I HN -0.170 nan 8.210 nan 0.000 0.396 290 R N 2.415 122.853 120.500 -0.103 0.000 2.105 290 R HA -0.205 4.134 4.340 -0.002 0.000 0.239 290 R C 2.299 178.583 176.300 -0.027 0.000 1.135 290 R CA 1.991 58.015 56.100 -0.127 0.000 0.967 290 R CB -0.132 30.118 30.300 -0.084 0.000 0.861 290 R HN 0.402 nan 8.270 nan 0.000 0.442 291 K N 0.093 120.542 120.400 0.080 0.000 2.057 291 K HA -0.173 4.146 4.320 -0.002 0.000 0.207 291 K C 1.345 178.030 176.600 0.142 0.000 1.049 291 K CA 2.046 58.434 56.287 0.167 0.000 0.931 291 K CB -0.025 32.541 32.500 0.110 0.000 0.714 291 K HN 0.151 nan 8.250 nan 0.000 0.440 292 D N 0.784 121.233 120.400 0.081 0.000 2.117 292 D HA -0.129 4.510 4.640 -0.002 0.000 0.198 292 D C 1.959 178.303 176.300 0.072 0.000 0.982 292 D CA 0.972 55.025 54.000 0.088 0.000 0.828 292 D CB -0.110 40.755 40.800 0.108 0.000 0.967 292 D HN 0.232 nan 8.370 nan 0.000 0.464 293 L N -0.302 120.924 121.223 0.006 0.000 2.083 293 L HA -0.208 4.131 4.340 -0.002 0.000 0.209 293 L C 2.374 179.243 176.870 -0.003 0.000 1.083 293 L CA 0.938 55.751 54.840 -0.044 0.000 0.752 293 L CB -0.526 41.434 42.059 -0.166 0.000 0.899 293 L HN 0.058 nan 8.230 nan 0.000 0.433 294 Y N 0.315 120.639 120.300 0.041 0.000 2.181 294 Y HA -0.148 4.401 4.550 -0.002 0.000 0.288 294 Y C 2.526 178.457 175.900 0.051 0.000 1.146 294 Y CA 0.937 59.068 58.100 0.051 0.000 1.164 294 Y CB -0.560 37.931 38.460 0.052 0.000 0.982 294 Y HN 0.096 nan 8.280 nan 0.000 0.515 295 A N -0.755 122.191 122.820 0.210 0.000 2.259 295 A HA 0.072 4.391 4.320 -0.002 0.000 0.208 295 A C 0.693 178.337 177.584 0.099 0.000 1.201 295 A CA 0.414 52.530 52.037 0.132 0.000 0.824 295 A CB -0.409 18.654 19.000 0.104 0.000 0.838 295 A HN 0.375 nan 8.150 nan 0.000 0.485 296 N N 0.639 119.397 118.700 0.097 0.000 2.598 296 N HA 0.048 4.787 4.740 -0.002 0.000 0.295 296 N C -1.146 174.402 175.510 0.064 0.000 1.729 296 N CA -0.197 52.896 53.050 0.072 0.000 0.877 296 N CB 0.200 38.725 38.487 0.064 0.000 1.405 296 N HN 0.318 nan 8.380 nan 0.000 0.491 297 N N 1.283 120.030 118.700 0.077 0.000 2.416 297 N HA 0.074 4.812 4.740 -0.002 0.000 0.271 297 N C -0.553 174.994 175.510 0.062 0.000 1.245 297 N CA 0.469 53.562 53.050 0.071 0.000 0.940 297 N CB 1.246 39.790 38.487 0.095 0.000 1.175 297 N HN -0.072 nan 8.380 nan 0.000 0.483 298 V N 4.904 124.849 119.914 0.051 0.000 2.370 298 V HA 0.340 4.459 4.120 -0.002 0.000 0.283 298 V C 0.440 176.561 176.094 0.046 0.000 1.023 298 V CA -0.541 61.786 62.300 0.046 0.000 0.857 298 V CB 1.574 33.421 31.823 0.040 0.000 0.985 298 V HN 0.546 nan 8.190 nan 0.000 0.443 299 M N 3.789 123.417 119.600 0.047 0.000 2.264 299 M HA 0.529 5.008 4.480 -0.002 0.000 0.352 299 M C -0.061 176.263 176.300 0.039 0.000 1.173 299 M CA 0.158 55.486 55.300 0.046 0.000 1.075 299 M CB 1.742 34.376 32.600 0.056 0.000 1.621 299 M HN 0.680 nan 8.290 nan 0.000 0.457 300 S N 2.120 117.842 115.700 0.038 0.000 2.548 300 S HA 0.879 5.348 4.470 -0.002 0.000 0.276 300 S C -0.614 174.004 174.600 0.030 0.000 1.129 300 S CA 0.193 58.415 58.200 0.037 0.000 0.931 300 S CB 1.680 64.908 63.200 0.047 0.000 1.068 300 S HN 1.205 nan 8.310 nan 0.000 0.480 301 G N 2.177 110.987 108.800 0.017 0.000 2.629 301 G HA2 0.184 4.143 3.960 -0.002 0.000 0.686 301 G HA3 0.184 4.143 3.960 -0.002 0.000 0.686 301 G C 0.700 175.578 174.900 -0.037 0.000 1.232 301 G CA -0.082 45.021 45.100 0.004 0.000 0.803 301 G HN 1.544 nan 8.290 nan 0.000 0.638 302 G N -0.864 107.899 108.800 -0.062 0.000 2.442 302 G HA2 0.024 3.983 3.960 -0.002 0.000 0.219 302 G HA3 0.024 3.983 3.960 -0.002 0.000 0.219 302 G C 1.702 176.535 174.900 -0.111 0.000 1.141 302 G CA 2.277 47.306 45.100 -0.117 0.000 0.763 302 G HN 1.359 nan 8.290 nan 0.000 0.554 303 T N 0.852 115.387 114.554 -0.030 0.000 3.160 303 T HA 0.009 4.358 4.350 -0.002 0.000 0.257 303 T C 2.197 176.981 174.700 0.140 0.000 1.147 303 T CA 1.428 63.565 62.100 0.060 0.000 1.064 303 T CB -0.188 68.743 68.868 0.104 0.000 0.949 303 T HN 0.519 nan 8.240 nan 0.000 0.526 304 T N -0.820 113.767 114.554 0.055 0.000 3.206 304 T HA 0.270 4.619 4.350 -0.002 0.000 0.253 304 T C 1.411 176.149 174.700 0.064 0.000 1.042 304 T CA -0.254 61.909 62.100 0.105 0.000 0.931 304 T CB -0.184 68.724 68.868 0.065 0.000 1.029 304 T HN 0.073 nan 8.240 nan 0.000 0.564 305 M N 0.638 120.187 119.600 -0.085 0.000 2.561 305 M HA 0.284 4.763 4.480 -0.002 0.000 0.238 305 M C -0.435 175.791 176.300 -0.123 0.000 1.131 305 M CA -0.256 54.955 55.300 -0.149 0.000 1.046 305 M CB -0.818 31.630 32.600 -0.253 0.000 1.532 305 M HN 0.328 nan 8.290 nan 0.000 0.497 306 Y N 1.818 122.155 120.300 0.061 0.000 2.620 306 Y HA 0.091 4.640 4.550 -0.002 0.000 0.330 306 Y C -1.698 174.270 175.900 0.113 0.000 1.186 306 Y CA -1.833 56.326 58.100 0.098 0.000 1.467 306 Y CB -0.667 37.863 38.460 0.117 0.000 1.262 306 Y HN 0.104 nan 8.280 nan 0.000 0.550 307 P HA 0.075 nan 4.420 nan 0.000 0.267 307 P C 0.874 178.327 177.300 0.255 0.000 1.200 307 P CA 1.225 64.445 63.100 0.199 0.000 0.772 307 P CB 0.732 32.520 31.700 0.147 0.000 0.855 308 G N 2.196 111.101 108.800 0.175 0.000 2.267 308 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.257 308 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.257 308 G C 1.016 175.999 174.900 0.138 0.000 0.998 308 G CA 0.294 45.489 45.100 0.157 0.000 0.620 308 G HN 0.563 nan 8.290 nan 0.000 0.529 309 I N 1.205 121.886 120.570 0.186 0.000 2.264 309 I HA -0.027 4.142 4.170 -0.002 0.000 0.248 309 I C 2.971 179.189 176.117 0.169 0.000 1.111 309 I CA 2.355 63.779 61.300 0.207 0.000 1.382 309 I CB -0.273 37.883 38.000 0.260 0.000 1.060 309 I HN 0.430 nan 8.210 nan 0.000 0.418 310 A N 0.534 123.430 122.820 0.127 0.000 1.858 310 A HA -0.265 4.054 4.320 -0.002 0.000 0.216 310 A C 1.979 179.616 177.584 0.088 0.000 1.190 310 A CA 2.164 54.263 52.037 0.103 0.000 0.617 310 A CB -0.843 18.205 19.000 0.079 0.000 0.827 310 A HN 0.527 nan 8.150 nan 0.000 0.443 311 D N -0.905 119.535 120.400 0.066 0.000 2.144 311 D HA -0.149 4.490 4.640 -0.002 0.000 0.199 311 D C 2.107 178.419 176.300 0.019 0.000 0.984 311 D CA 1.492 55.515 54.000 0.038 0.000 0.834 311 D CB -0.251 40.563 40.800 0.024 0.000 0.955 311 D HN 0.325 nan 8.370 nan 0.000 0.465 312 R N 0.885 121.389 120.500 0.006 0.000 2.073 312 R HA -0.091 4.248 4.340 -0.002 0.000 0.234 312 R C 2.134 178.441 176.300 0.012 0.000 1.134 312 R CA 1.134 57.182 56.100 -0.087 0.000 0.952 312 R CB -0.744 29.416 30.300 -0.233 0.000 0.850 312 R HN 0.045 nan 8.270 nan 0.000 0.433 313 M N 0.410 120.110 119.600 0.168 0.000 2.117 313 M HA -0.115 4.364 4.480 -0.002 0.000 0.262 313 M C 2.123 178.516 176.300 0.154 0.000 1.065 313 M CA 1.972 57.418 55.300 0.244 0.000 1.114 313 M CB -0.471 32.265 32.600 0.228 0.000 1.361 313 M HN 0.289 nan 8.290 nan 0.000 0.408 314 Q N 0.512 120.376 119.800 0.107 0.000 2.047 314 Q HA -0.301 4.038 4.340 -0.002 0.000 0.211 314 Q C 2.048 178.081 176.000 0.054 0.000 1.005 314 Q CA 2.892 58.741 55.803 0.076 0.000 0.866 314 Q CB -0.471 28.299 28.738 0.054 0.000 0.938 314 Q HN 0.583 nan 8.270 nan 0.000 0.414 315 K N -0.761 119.655 120.400 0.028 0.000 2.026 315 K HA -0.181 4.137 4.320 -0.002 0.000 0.208 315 K C 1.936 178.545 176.600 0.015 0.000 1.048 315 K CA 1.532 57.819 56.287 0.001 0.000 0.929 315 K CB -0.057 32.421 32.500 -0.036 0.000 0.713 315 K HN 0.245 nan 8.250 nan 0.000 0.439 316 E N 0.839 121.062 120.200 0.038 0.000 2.106 316 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 316 E C 2.043 178.716 176.600 0.121 0.000 0.984 316 E CA 0.813 57.262 56.400 0.082 0.000 0.806 316 E CB -0.084 29.683 29.700 0.112 0.000 0.750 316 E HN 0.383 nan 8.360 nan 0.000 0.458 317 I N 1.203 121.857 120.570 0.141 0.000 2.394 317 I HA -0.154 4.015 4.170 -0.002 0.000 0.251 317 I C 2.164 178.311 176.117 0.050 0.000 1.136 317 I CA 1.004 62.392 61.300 0.146 0.000 1.425 317 I CB -1.683 36.451 38.000 0.224 0.000 1.079 317 I HN 0.026 nan 8.210 nan 0.000 0.425 318 T N 1.767 116.334 114.554 0.022 0.000 2.652 318 T HA -0.138 4.210 4.350 -0.002 0.000 0.267 318 T C 2.073 176.751 174.700 -0.038 0.000 1.039 318 T CA 1.888 63.974 62.100 -0.023 0.000 1.153 318 T CB -0.330 68.529 68.868 -0.016 0.000 0.863 318 T HN 0.465 nan 8.240 nan 0.000 0.428 319 A N 0.586 123.390 122.820 -0.027 0.000 2.019 319 A HA 0.086 4.405 4.320 -0.002 0.000 0.219 319 A C 2.290 179.825 177.584 -0.081 0.000 1.164 319 A CA 0.999 53.012 52.037 -0.041 0.000 0.644 319 A CB -0.692 18.293 19.000 -0.025 0.000 0.805 319 A HN 0.471 nan 8.150 nan 0.000 0.449 320 L N -1.139 120.013 121.223 -0.118 0.000 2.095 320 L HA 0.080 4.418 4.340 -0.002 0.000 0.204 320 L C 1.643 178.342 176.870 -0.287 0.000 1.080 320 L CA 0.478 55.127 54.840 -0.319 0.000 0.759 320 L CB -0.349 41.414 42.059 -0.493 0.000 0.914 320 L HN 0.434 nan 8.230 nan 0.000 0.439 321 A N -0.017 122.758 122.820 -0.075 0.000 2.286 321 A HA 0.466 4.785 4.320 -0.002 0.000 0.286 321 A C -2.170 175.396 177.584 -0.029 0.000 1.097 321 A CA -1.425 50.643 52.037 0.051 0.000 0.821 321 A CB -0.327 18.561 19.000 -0.186 0.000 1.076 321 A HN -0.016 nan 8.150 nan 0.000 0.490 322 P HA -0.083 nan 4.420 nan 0.000 0.263 322 P C 1.014 178.279 177.300 -0.059 0.000 1.162 322 P CA 0.969 64.061 63.100 -0.014 0.000 0.758 322 P CB 0.440 32.142 31.700 0.005 0.000 0.773 323 S N 1.601 117.279 115.700 -0.037 0.000 2.419 323 S HA -0.168 4.301 4.470 -0.002 0.000 0.233 323 S C 1.487 176.060 174.600 -0.044 0.000 1.016 323 S CA 1.723 59.898 58.200 -0.040 0.000 0.974 323 S CB -1.475 61.710 63.200 -0.024 0.000 0.786 323 S HN 0.611 nan 8.310 nan 0.000 0.492 324 T N -1.527 113.004 114.554 -0.038 0.000 3.088 324 T HA 0.289 4.638 4.350 -0.002 0.000 0.259 324 T C 0.507 175.180 174.700 -0.046 0.000 1.122 324 T CA -0.072 62.010 62.100 -0.031 0.000 1.095 324 T CB -0.512 68.347 68.868 -0.015 0.000 0.930 324 T HN 0.352 nan 8.240 nan 0.000 0.508 325 M N 2.746 122.294 119.600 -0.088 0.000 2.217 325 M HA 0.383 4.862 4.480 -0.002 0.000 0.352 325 M C -0.119 176.110 176.300 -0.120 0.000 1.376 325 M CA -0.617 54.602 55.300 -0.136 0.000 1.107 325 M CB 0.688 33.099 32.600 -0.314 0.000 1.723 325 M HN -0.016 nan 8.290 nan 0.000 0.461 326 K N 5.389 125.755 120.400 -0.058 0.000 2.297 326 K HA 0.573 4.892 4.320 -0.002 0.000 0.286 326 K C -1.680 174.921 176.600 0.002 0.000 1.053 326 K CA 0.200 56.476 56.287 -0.018 0.000 0.940 326 K CB 0.181 32.690 32.500 0.015 0.000 1.019 326 K HN 0.753 nan 8.250 nan 0.000 0.475 327 I N 3.473 124.049 120.570 0.010 0.000 2.647 327 I HA 0.417 4.586 4.170 -0.002 0.000 0.295 327 I C -0.799 175.361 176.117 0.072 0.000 1.078 327 I CA -0.853 60.483 61.300 0.059 0.000 1.048 327 I CB 2.337 40.351 38.000 0.023 0.000 1.239 327 I HN 0.569 nan 8.210 nan 0.000 0.421 328 K N 6.071 126.532 120.400 0.100 0.000 2.525 328 K HA 0.655 4.974 4.320 -0.002 0.000 0.254 328 K C -1.879 174.775 176.600 0.090 0.000 0.934 328 K CA -0.547 55.788 56.287 0.080 0.000 0.802 328 K CB 1.847 34.387 32.500 0.068 0.000 1.295 328 K HN 0.431 nan 8.250 nan 0.000 0.433 329 I N 5.065 125.681 120.570 0.077 0.000 2.436 329 I HA 0.356 4.525 4.170 -0.002 0.000 0.289 329 I C -0.731 175.424 176.117 0.063 0.000 1.010 329 I CA -0.879 60.468 61.300 0.079 0.000 1.098 329 I CB 1.426 39.479 38.000 0.087 0.000 1.266 329 I HN 0.556 nan 8.210 nan 0.000 0.434 330 I N 5.254 125.859 120.570 0.058 0.000 2.339 330 I HA 0.495 4.664 4.170 -0.002 0.000 0.290 330 I C 0.387 176.531 176.117 0.045 0.000 0.994 330 I CA -0.068 61.259 61.300 0.046 0.000 1.191 330 I CB 1.771 39.794 38.000 0.038 0.000 1.343 330 I HN 0.674 nan 8.210 nan 0.000 0.458 331 A N 7.885 130.730 122.820 0.042 0.000 2.709 331 A HA 0.757 5.076 4.320 -0.002 0.000 0.332 331 A C -2.551 175.050 177.584 0.029 0.000 1.241 331 A CA -1.346 50.715 52.037 0.041 0.000 0.782 331 A CB -0.301 18.730 19.000 0.052 0.000 1.109 331 A HN 0.420 nan 8.150 nan 0.000 0.472 332 P HA 0.221 nan 4.420 nan 0.000 0.268 332 P C -2.008 175.300 177.300 0.013 0.000 1.205 332 P CA -1.047 62.064 63.100 0.018 0.000 0.771 332 P CB 0.565 32.276 31.700 0.019 0.000 0.858 333 P HA -0.189 nan 4.420 nan 0.000 0.218 333 P C 0.843 178.141 177.300 -0.004 0.000 1.146 333 P CA 1.437 64.540 63.100 0.005 0.000 0.813 333 P CB -0.038 31.668 31.700 0.011 0.000 0.778 334 E N -0.122 120.085 120.200 0.011 0.000 2.501 334 E HA 0.003 4.352 4.350 -0.002 0.000 0.200 334 E C 1.290 177.894 176.600 0.006 0.000 1.016 334 E CA -0.116 56.297 56.400 0.022 0.000 0.921 334 E CB -0.512 29.233 29.700 0.075 0.000 1.034 334 E HN 0.361 nan 8.360 nan 0.000 0.468 335 R N 1.344 121.835 120.500 -0.014 0.000 2.341 335 R HA -0.006 4.333 4.340 -0.002 0.000 0.213 335 R C 1.888 178.158 176.300 -0.049 0.000 1.082 335 R CA 0.759 56.855 56.100 -0.006 0.000 1.017 335 R CB -0.386 29.915 30.300 0.001 0.000 0.860 335 R HN -0.018 nan 8.270 nan 0.000 0.473 336 K N 0.507 120.807 120.400 -0.167 0.000 2.147 336 K HA -0.138 4.181 4.320 -0.002 0.000 0.205 336 K C 0.174 176.601 176.600 -0.288 0.000 1.049 336 K CA 1.207 57.294 56.287 -0.332 0.000 0.936 336 K CB 0.120 32.242 32.500 -0.630 0.000 0.722 336 K HN 0.311 nan 8.250 nan 0.000 0.446 337 Y N -0.441 119.886 120.300 0.046 0.000 2.682 337 Y HA 0.129 4.678 4.550 -0.001 0.000 0.251 337 Y C 1.677 177.669 175.900 0.154 0.000 1.172 337 Y CA -0.280 57.876 58.100 0.093 0.000 1.186 337 Y CB 0.281 38.777 38.460 0.059 0.000 1.216 337 Y HN 0.070 nan 8.280 nan 0.000 0.540 338 S N -1.627 114.198 115.700 0.209 0.000 2.447 338 S HA -0.120 4.349 4.470 -0.002 0.000 0.233 338 S C 1.793 176.483 174.600 0.150 0.000 1.006 338 S CA 1.213 59.509 58.200 0.160 0.000 0.957 338 S CB -0.783 62.470 63.200 0.089 0.000 0.773 338 S HN 0.174 nan 8.310 nan 0.000 0.507 339 V N 0.332 120.342 119.914 0.160 0.000 2.261 339 V HA -0.133 3.986 4.120 -0.002 0.000 0.246 339 V C 2.168 178.341 176.094 0.133 0.000 1.047 339 V CA 1.981 64.357 62.300 0.127 0.000 1.015 339 V CB -1.137 30.760 31.823 0.123 0.000 0.642 339 V HN 0.741 nan 8.190 nan 0.000 0.446 340 W N 0.525 121.863 121.300 0.064 0.000 2.335 340 W HA -0.215 4.444 4.660 -0.002 0.000 0.311 340 W C 2.244 178.775 176.519 0.019 0.000 1.213 340 W CA 2.048 59.411 57.345 0.031 0.000 1.274 340 W CB -0.214 29.254 29.460 0.014 0.000 1.148 340 W HN 0.184 nan 8.180 nan 0.000 0.498 341 I N 0.314 121.099 120.570 0.359 0.000 2.179 341 I HA -0.251 3.918 4.170 -0.002 0.000 0.242 341 I C 2.721 178.816 176.117 -0.037 0.000 1.088 341 I CA 1.661 63.086 61.300 0.209 0.000 1.357 341 I CB -1.387 36.761 38.000 0.247 0.000 1.051 341 I HN 0.160 nan 8.210 nan 0.000 0.409 342 G N 0.514 109.309 108.800 -0.007 0.000 2.469 342 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.220 342 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.220 342 G C 1.708 176.519 174.900 -0.147 0.000 1.136 342 G CA 1.004 46.100 45.100 -0.005 0.000 0.759 342 G HN 0.526 nan 8.290 nan 0.000 0.562 343 G N 0.137 108.759 108.800 -0.296 0.000 2.418 343 G HA2 -0.167 3.791 3.960 -0.002 0.000 0.217 343 G HA3 -0.167 3.791 3.960 -0.002 0.000 0.217 343 G C 2.069 176.637 174.900 -0.552 0.000 1.158 343 G CA 1.449 46.267 45.100 -0.469 0.000 0.771 343 G HN 0.454 nan 8.290 nan 0.000 0.545 344 S N 0.187 115.486 115.700 -0.669 0.000 2.359 344 S HA -0.097 4.372 4.470 -0.002 0.000 0.224 344 S C 2.407 176.851 174.600 -0.259 0.000 1.035 344 S CA 1.249 59.138 58.200 -0.518 0.000 1.018 344 S CB -0.271 62.645 63.200 -0.474 0.000 0.876 344 S HN 0.375 nan 8.310 nan 0.000 0.448 345 I N 0.780 121.244 120.570 -0.177 0.000 2.179 345 I HA -0.166 4.003 4.170 -0.002 0.000 0.242 345 I C 2.291 178.319 176.117 -0.149 0.000 1.088 345 I CA 0.866 62.115 61.300 -0.086 0.000 1.357 345 I CB -0.378 37.616 38.000 -0.011 0.000 1.051 345 I HN 0.284 nan 8.210 nan 0.000 0.409 346 L N 1.214 122.262 121.223 -0.292 0.000 1.970 346 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 346 L C 2.504 178.814 176.870 -0.933 0.000 1.071 346 L CA 2.265 56.674 54.840 -0.718 0.000 0.751 346 L CB -0.668 40.751 42.059 -1.068 0.000 0.889 346 L HN 0.214 nan 8.230 nan 0.000 0.432 347 A N -2.057 120.278 122.820 -0.809 0.000 2.178 347 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 347 A C 2.225 179.769 177.584 -0.067 0.000 1.157 347 A CA 1.644 53.368 52.037 -0.521 0.000 0.689 347 A CB -0.573 18.326 19.000 -0.168 0.000 0.787 347 A HN 0.542 nan 8.150 nan 0.000 0.465 348 S N -0.727 114.905 115.700 -0.113 0.000 2.503 348 S HA 0.261 4.730 4.470 -0.002 0.000 0.217 348 S C 0.561 175.174 174.600 0.020 0.000 0.999 348 S CA -0.366 57.836 58.200 0.003 0.000 0.914 348 S CB -0.173 63.021 63.200 -0.011 0.000 0.782 348 S HN 0.490 nan 8.310 nan 0.000 0.520 349 L N 1.762 122.968 121.223 -0.028 0.000 2.456 349 L HA 0.108 4.447 4.340 -0.002 0.000 0.272 349 L C 1.813 178.722 176.870 0.065 0.000 1.189 349 L CA -0.238 54.608 54.840 0.011 0.000 0.846 349 L CB 0.464 42.510 42.059 -0.023 0.000 1.111 349 L HN 0.174 nan 8.230 nan 0.000 0.475 350 S N 1.616 117.349 115.700 0.055 0.000 2.389 350 S HA -0.266 4.203 4.470 -0.002 0.000 0.229 350 S C 1.868 176.502 174.600 0.057 0.000 1.048 350 S CA 2.520 60.754 58.200 0.057 0.000 1.117 350 S CB -0.238 62.987 63.200 0.042 0.000 1.020 350 S HN 0.943 nan 8.310 nan 0.000 0.430 351 T N -1.190 113.393 114.554 0.047 0.000 2.833 351 T HA -0.081 4.268 4.350 -0.002 0.000 0.269 351 T C 1.576 176.281 174.700 0.010 0.000 1.054 351 T CA 1.332 63.452 62.100 0.033 0.000 1.135 351 T CB -0.832 68.061 68.868 0.042 0.000 0.869 351 T HN 0.417 nan 8.240 nan 0.000 0.466 352 F N 2.498 122.346 119.950 -0.170 0.000 2.269 352 F HA -0.041 4.485 4.527 -0.002 0.000 0.301 352 F C 2.335 177.951 175.800 -0.306 0.000 1.082 352 F CA 0.859 58.657 58.000 -0.337 0.000 1.360 352 F CB -0.450 38.238 39.000 -0.519 0.000 1.041 352 F HN 0.019 nan 8.300 nan 0.000 0.512 353 Q N 0.596 120.358 119.800 -0.064 0.000 2.297 353 Q HA -0.249 4.090 4.340 -0.002 0.000 0.208 353 Q C 1.900 177.896 176.000 -0.008 0.000 0.981 353 Q CA 1.850 57.698 55.803 0.076 0.000 0.876 353 Q CB -0.804 28.039 28.738 0.174 0.000 0.921 353 Q HN 0.696 nan 8.270 nan 0.000 0.446 354 Q N -1.139 118.581 119.800 -0.134 0.000 2.472 354 Q HA 0.094 4.433 4.340 -0.002 0.000 0.208 354 Q C 1.450 177.334 176.000 -0.194 0.000 0.958 354 Q CA 0.478 56.221 55.803 -0.101 0.000 0.932 354 Q CB 0.038 28.741 28.738 -0.060 0.000 1.007 354 Q HN 0.274 nan 8.270 nan 0.000 0.508 355 M N -0.936 118.341 119.600 -0.539 0.000 2.465 355 M HA 0.125 4.604 4.480 -0.002 0.000 0.249 355 M C -0.267 175.766 176.300 -0.446 0.000 1.130 355 M CA 0.076 55.021 55.300 -0.593 0.000 1.067 355 M CB -0.220 31.731 32.600 -1.081 0.000 1.394 355 M HN 0.168 nan 8.290 nan 0.000 0.483 356 W N 2.004 123.071 121.300 -0.388 0.000 2.257 356 W HA 0.111 4.770 4.660 -0.002 0.000 0.337 356 W C 0.091 176.657 176.519 0.077 0.000 1.321 356 W CA -0.476 56.820 57.345 -0.081 0.000 1.267 356 W CB 0.040 29.468 29.460 -0.054 0.000 1.187 356 W HN 0.002 nan 8.180 nan 0.000 0.565 357 I N 3.831 124.684 120.570 0.473 0.000 2.379 357 I HA 0.052 4.221 4.170 -0.002 0.000 0.290 357 I C 0.957 177.327 176.117 0.422 0.000 1.063 357 I CA -0.043 61.482 61.300 0.375 0.000 1.351 357 I CB 0.081 38.305 38.000 0.373 0.000 1.410 357 I HN 0.316 nan 8.210 nan 0.000 0.505 358 T N 1.809 116.513 114.554 0.249 0.000 2.913 358 T HA 0.224 4.572 4.350 -0.002 0.000 0.287 358 T C 1.071 175.750 174.700 -0.034 0.000 1.008 358 T CA -0.861 61.333 62.100 0.157 0.000 1.067 358 T CB 1.526 70.438 68.868 0.073 0.000 0.996 358 T HN 0.600 nan 8.240 nan 0.000 0.513 359 K N 0.987 121.283 120.400 -0.173 0.000 2.089 359 K HA -0.273 4.046 4.320 -0.002 0.000 0.210 359 K C 2.253 178.683 176.600 -0.283 0.000 1.048 359 K CA 2.081 58.040 56.287 -0.547 0.000 0.926 359 K CB -0.569 31.789 32.500 -0.237 0.000 0.714 359 K HN 0.672 nan 8.250 nan 0.000 0.448 360 Q N 0.983 120.706 119.800 -0.128 0.000 2.020 360 Q HA -0.145 4.194 4.340 -0.002 0.000 0.202 360 Q C 1.722 177.681 176.000 -0.069 0.000 0.982 360 Q CA 2.346 58.102 55.803 -0.078 0.000 0.838 360 Q CB -0.243 28.469 28.738 -0.044 0.000 0.899 360 Q HN 0.592 nan 8.270 nan 0.000 0.423 361 E N -1.072 119.105 120.200 -0.039 0.000 2.118 361 E HA -0.240 4.109 4.350 -0.002 0.000 0.195 361 E C 1.805 178.386 176.600 -0.032 0.000 0.992 361 E CA 1.315 57.706 56.400 -0.015 0.000 0.804 361 E CB -0.398 29.324 29.700 0.036 0.000 0.741 361 E HN 0.491 nan 8.360 nan 0.000 0.458 362 Y N 2.168 122.339 120.300 -0.216 0.000 2.145 362 Y HA -0.237 4.312 4.550 -0.002 0.000 0.286 362 Y C 1.762 177.544 175.900 -0.197 0.000 1.145 362 Y CA 1.808 59.757 58.100 -0.252 0.000 1.148 362 Y CB -0.056 38.041 38.460 -0.605 0.000 0.981 362 Y HN -0.069 nan 8.280 nan 0.000 0.507 363 D N 0.311 120.599 120.400 -0.188 0.000 2.149 363 D HA -0.191 4.448 4.640 -0.002 0.000 0.198 363 D C 1.960 178.138 176.300 -0.203 0.000 0.990 363 D CA 1.807 55.687 54.000 -0.201 0.000 0.839 363 D CB -0.206 40.538 40.800 -0.093 0.000 0.948 363 D HN 0.597 nan 8.370 nan 0.000 0.460 364 E N -0.051 120.058 120.200 -0.151 0.000 2.046 364 E HA -0.034 4.315 4.350 -0.002 0.000 0.190 364 E C 1.913 178.433 176.600 -0.133 0.000 0.982 364 E CA 0.994 57.325 56.400 -0.115 0.000 0.800 364 E CB 0.094 29.750 29.700 -0.073 0.000 0.756 364 E HN 0.193 nan 8.360 nan 0.000 0.449 365 A N 0.289 123.016 122.820 -0.156 0.000 2.063 365 A HA 0.394 4.713 4.320 -0.002 0.000 0.211 365 A C 1.096 178.566 177.584 -0.190 0.000 1.177 365 A CA 0.874 52.833 52.037 -0.130 0.000 0.759 365 A CB 0.031 18.988 19.000 -0.072 0.000 0.857 365 A HN 0.324 nan 8.150 nan 0.000 0.468 366 G N -1.079 107.496 108.800 -0.374 0.000 2.728 366 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.294 366 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.294 366 G C -1.761 172.962 174.900 -0.295 0.000 1.342 366 G CA -0.235 44.583 45.100 -0.469 0.000 0.866 366 G HN 0.070 nan 8.290 nan 0.000 0.534 367 P HA -0.022 nan 4.420 nan 0.000 0.222 367 P C 2.134 179.441 177.300 0.012 0.000 1.147 367 P CA 2.193 65.384 63.100 0.152 0.000 0.790 367 P CB -0.096 31.714 31.700 0.182 0.000 0.780 368 S N -0.562 115.140 115.700 0.004 0.000 2.442 368 S HA -0.167 4.302 4.470 -0.002 0.000 0.236 368 S C 1.934 176.528 174.600 -0.011 0.000 1.007 368 S CA 0.529 58.754 58.200 0.041 0.000 0.965 368 S CB -1.675 61.604 63.200 0.131 0.000 0.773 368 S HN 0.091 nan 8.310 nan 0.000 0.504 369 I N 1.059 121.624 120.570 -0.007 0.000 2.381 369 I HA -0.168 4.001 4.170 -0.002 0.000 0.255 369 I C 2.305 178.405 176.117 -0.029 0.000 1.140 369 I CA 1.201 62.508 61.300 0.012 0.000 1.404 369 I CB -0.227 37.801 38.000 0.046 0.000 1.075 369 I HN 0.331 nan 8.210 nan 0.000 0.433 370 V N 0.590 120.415 119.914 -0.147 0.000 2.720 370 V HA -0.316 3.803 4.120 -0.002 0.000 0.256 370 V C 1.925 177.884 176.094 -0.224 0.000 1.082 370 V CA 2.259 64.435 62.300 -0.206 0.000 1.101 370 V CB -0.822 30.843 31.823 -0.264 0.000 0.693 370 V HN 0.573 nan 8.190 nan 0.000 0.479 371 H N -0.104 118.967 119.070 0.003 0.000 2.470 371 H HA 0.156 4.711 4.556 -0.002 0.000 0.289 371 H C 1.236 176.557 175.328 -0.011 0.000 1.033 371 H CA 0.380 56.423 56.048 -0.008 0.000 1.331 371 H CB 0.029 29.794 29.762 0.005 0.000 1.414 371 H HN 0.297 nan 8.280 nan 0.000 0.545 372 R N 3.164 123.721 120.500 0.096 0.000 4.154 372 R HA 0.051 4.390 4.340 -0.002 0.000 0.186 372 R C 0.049 176.386 176.300 0.061 0.000 1.750 372 R CA 0.040 56.179 56.100 0.065 0.000 1.431 372 R CB -0.329 30.003 30.300 0.052 0.000 1.383 372 R HN 0.507 nan 8.270 nan 0.000 0.788 373 K N -0.925 119.509 120.400 0.056 0.000 2.450 373 K HA 0.438 4.757 4.320 -0.002 0.000 0.248 373 K C 0.056 176.731 176.600 0.126 0.000 1.056 373 K CA -0.793 55.541 56.287 0.078 0.000 0.974 373 K CB 1.125 33.547 32.500 -0.130 0.000 1.334 373 K HN 0.095 nan 8.250 nan 0.000 0.516 374 C N -1.039 118.280 119.300 0.032 0.000 4.015 374 C HA 0.451 4.910 4.460 -0.002 0.000 0.323 374 C C -0.820 173.510 174.990 -1.101 0.000 1.724 374 C CA -0.613 58.114 59.018 -0.485 0.000 1.828 374 C CB -0.891 26.348 27.740 -0.835 0.000 3.083 374 C HN 0.681 nan 8.230 nan 0.000 0.640 375 F N 0.000 119.998 119.950 0.080 0.000 2.286 375 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 375 F CA 0.000 58.008 58.000 0.014 0.000 1.383 375 F CB 0.000 39.048 39.000 0.079 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574