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 2a42_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRHQGVM VGMGQKDSYV 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 A 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 0.000 174.708 174.700 0.014 0.000 1.109 5 T CA 0.000 62.046 62.100 -0.090 0.000 1.349 5 T CB 0.000 68.835 68.868 -0.056 0.000 0.612 6 T N 1.747 116.374 114.554 0.121 0.000 2.870 6 T HA 0.690 5.039 4.350 -0.001 0.000 0.300 6 T C 0.629 175.510 174.700 0.301 0.000 0.989 6 T CA 0.077 62.306 62.100 0.214 0.000 1.139 6 T CB 0.895 69.897 68.868 0.222 0.000 0.920 6 T HN 0.774 nan 8.240 nan 0.000 0.537 7 A N 4.633 127.582 122.820 0.214 0.000 2.407 7 A HA 0.592 4.911 4.320 -0.001 0.000 0.248 7 A C 0.420 178.118 177.584 0.190 0.000 1.082 7 A CA -0.745 51.399 52.037 0.178 0.000 0.785 7 A CB 0.017 19.204 19.000 0.310 0.000 1.020 7 A HN 0.944 nan 8.150 nan 0.000 0.489 8 L N 1.560 122.845 121.223 0.103 0.000 2.343 8 L HA 0.566 4.905 4.340 -0.001 0.000 0.275 8 L C -0.676 176.219 176.870 0.041 0.000 1.056 8 L CA -0.853 53.989 54.840 0.005 0.000 0.804 8 L CB 1.585 43.605 42.059 -0.064 0.000 1.203 8 L HN 0.380 nan 8.230 nan 0.000 0.440 9 V N 1.130 121.041 119.914 -0.005 0.000 2.407 9 V HA 0.312 4.431 4.120 -0.001 0.000 0.291 9 V C -0.624 175.518 176.094 0.080 0.000 1.018 9 V CA -0.459 61.791 62.300 -0.083 0.000 0.842 9 V CB 1.599 33.108 31.823 -0.523 0.000 0.996 9 V HN 0.829 nan 8.190 nan 0.000 0.426 10 C N 3.541 122.875 119.300 0.057 0.000 2.322 10 C HA 0.558 5.017 4.460 -0.001 0.000 0.324 10 C C -0.128 174.940 174.990 0.130 0.000 1.249 10 C CA -0.639 58.445 59.018 0.109 0.000 1.453 10 C CB 0.811 28.572 27.740 0.035 0.000 2.145 10 C HN 0.923 nan 8.230 nan 0.000 0.466 11 D N 3.545 124.057 120.400 0.187 0.000 2.464 11 D HA 0.181 4.821 4.640 -0.001 0.000 0.243 11 D C -0.255 176.095 176.300 0.084 0.000 1.104 11 D CA -0.126 53.963 54.000 0.149 0.000 0.883 11 D CB 0.417 41.347 40.800 0.217 0.000 1.050 11 D HN 0.679 nan 8.370 nan 0.000 0.524 12 N N 2.327 121.073 118.700 0.078 0.000 2.419 12 N HA 0.467 5.207 4.740 -0.001 0.000 0.264 12 N C 0.176 175.680 175.510 -0.009 0.000 1.031 12 N CA -0.764 52.291 53.050 0.008 0.000 0.951 12 N CB 1.917 40.420 38.487 0.027 0.000 1.101 12 N HN 0.307 nan 8.380 nan 0.000 0.488 13 G N 0.507 109.281 108.800 -0.043 0.000 2.597 13 G HA2 0.258 4.218 3.960 -0.001 0.000 0.317 13 G HA3 0.258 4.218 3.960 -0.001 0.000 0.317 13 G C 0.429 175.310 174.900 -0.031 0.000 1.230 13 G CA -0.662 44.425 45.100 -0.021 0.000 0.996 13 G HN 0.460 nan 8.290 nan 0.000 0.490 14 S N -0.467 115.229 115.700 -0.006 0.000 2.399 14 S HA -0.076 4.393 4.470 -0.001 0.000 0.231 14 S C 2.146 176.791 174.600 0.075 0.000 1.022 14 S CA 1.642 59.852 58.200 0.016 0.000 0.983 14 S CB -0.059 63.140 63.200 -0.002 0.000 0.803 14 S HN 0.823 nan 8.310 nan 0.000 0.480 15 G N -0.279 108.546 108.800 0.042 0.000 2.798 15 G HA2 0.442 4.401 3.960 -0.001 0.000 0.200 15 G HA3 0.442 4.401 3.960 -0.001 0.000 0.200 15 G C 0.169 175.071 174.900 0.003 0.000 1.092 15 G CA -0.185 44.960 45.100 0.076 0.000 0.800 15 G HN 0.323 nan 8.290 nan 0.000 0.566 16 L N 1.209 122.398 121.223 -0.057 0.000 2.401 16 L HA 0.528 4.867 4.340 -0.001 0.000 0.266 16 L C -0.856 175.869 176.870 -0.242 0.000 0.991 16 L CA -1.054 53.699 54.840 -0.145 0.000 0.818 16 L CB 2.963 44.977 42.059 -0.075 0.000 1.321 16 L HN -0.220 nan 8.230 nan 0.000 0.413 17 V N 2.351 121.952 119.914 -0.522 0.000 2.498 17 V HA 0.290 4.409 4.120 -0.001 0.000 0.279 17 V C -0.184 175.655 176.094 -0.425 0.000 1.048 17 V CA -0.528 61.433 62.300 -0.564 0.000 0.967 17 V CB 1.338 32.507 31.823 -1.089 0.000 0.988 17 V HN 0.569 nan 8.190 nan 0.000 0.473 18 K N 3.879 124.165 120.400 -0.190 0.000 2.339 18 K HA 0.794 5.113 4.320 -0.001 0.000 0.264 18 K C -0.436 176.127 176.600 -0.062 0.000 0.986 18 K CA 0.063 56.238 56.287 -0.188 0.000 0.866 18 K CB 1.858 34.300 32.500 -0.097 0.000 1.103 18 K HN 0.869 nan 8.250 nan 0.000 0.441 19 A N 1.682 124.405 122.820 -0.162 0.000 2.435 19 A HA 0.950 5.269 4.320 -0.001 0.000 0.304 19 A C -0.356 177.173 177.584 -0.092 0.000 1.064 19 A CA -0.204 51.843 52.037 0.016 0.000 0.727 19 A CB 1.725 20.722 19.000 -0.005 0.000 1.284 19 A HN 0.703 nan 8.150 nan 0.000 0.415 20 G N -0.506 108.364 108.800 0.117 0.000 2.348 20 G HA2 0.532 4.491 3.960 -0.001 0.000 0.296 20 G HA3 0.532 4.491 3.960 -0.001 0.000 0.296 20 G C -1.715 173.130 174.900 -0.091 0.000 1.258 20 G CA -0.634 44.439 45.100 -0.045 0.000 0.868 20 G HN 0.625 nan 8.290 nan 0.000 0.488 21 F N 1.341 121.502 119.950 0.352 0.000 2.443 21 F HA 0.695 5.221 4.527 -0.001 0.000 0.335 21 F C 0.943 176.874 175.800 0.218 0.000 1.104 21 F CA -0.296 57.828 58.000 0.207 0.000 1.013 21 F CB 2.109 41.178 39.000 0.114 0.000 1.136 21 F HN 0.644 nan 8.300 nan 0.000 0.470 22 A N 1.787 124.756 122.820 0.250 0.000 2.511 22 A HA 0.457 4.776 4.320 -0.001 0.000 0.242 22 A C 1.219 178.888 177.584 0.143 0.000 1.069 22 A CA 0.668 52.757 52.037 0.087 0.000 0.763 22 A CB -0.577 18.469 19.000 0.076 0.000 1.001 22 A HN 1.567 nan 8.150 nan 0.000 0.498 23 G N 1.872 110.724 108.800 0.086 0.000 2.241 23 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.244 23 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.244 23 G C -0.005 174.992 174.900 0.162 0.000 0.998 23 G CA 0.351 45.516 45.100 0.107 0.000 0.621 23 G HN 0.810 nan 8.290 nan 0.000 0.519 24 D N 0.861 121.427 120.400 0.276 0.000 2.344 24 D HA 0.446 5.085 4.640 -0.001 0.000 0.244 24 D C 1.265 177.786 176.300 0.368 0.000 1.134 24 D CA 0.344 54.531 54.000 0.311 0.000 0.930 24 D CB 0.925 41.949 40.800 0.373 0.000 1.175 24 D HN 0.384 nan 8.370 nan 0.000 0.437 25 D N -0.854 119.690 120.400 0.240 0.000 2.350 25 D HA 0.249 4.888 4.640 -0.001 0.000 0.213 25 D C -0.101 176.331 176.300 0.221 0.000 1.031 25 D CA -0.237 53.901 54.000 0.231 0.000 0.861 25 D CB 0.271 41.150 40.800 0.131 0.000 0.926 25 D HN 0.290 nan 8.370 nan 0.000 0.520 26 A N 0.338 123.184 122.820 0.044 0.000 2.572 26 A HA 0.624 4.943 4.320 -0.001 0.000 0.295 26 A C -2.861 174.124 177.584 -0.998 0.000 1.072 26 A CA -1.628 50.206 52.037 -0.338 0.000 0.691 26 A CB 1.251 20.121 19.000 -0.217 0.000 1.291 26 A HN -0.073 nan 8.150 nan 0.000 0.404 27 P HA 0.167 nan 4.420 nan 0.000 0.268 27 P C 0.166 177.021 177.300 -0.743 0.000 1.205 27 P CA 0.017 62.128 63.100 -1.647 0.000 0.771 27 P CB 1.004 31.724 31.700 -1.633 0.000 0.858 28 R N 2.728 122.967 120.500 -0.435 0.000 2.119 28 R HA 0.132 4.471 4.340 -0.001 0.000 0.222 28 R C 0.506 176.710 176.300 -0.159 0.000 1.088 28 R CA 1.139 57.128 56.100 -0.186 0.000 0.984 28 R CB -0.322 29.977 30.300 -0.003 0.000 0.884 28 R HN 0.628 nan 8.270 nan 0.000 0.447 29 A N -0.131 122.582 122.820 -0.179 0.000 2.343 29 A HA 0.629 4.949 4.320 -0.001 0.000 0.308 29 A C -1.435 176.130 177.584 -0.032 0.000 1.092 29 A CA -0.643 51.383 52.037 -0.019 0.000 0.751 29 A CB 1.796 20.850 19.000 0.090 0.000 1.203 29 A HN -0.003 nan 8.150 nan 0.000 0.452 30 V N 3.441 123.374 119.914 0.032 0.000 2.525 30 V HA 0.765 4.884 4.120 -0.001 0.000 0.299 30 V C -0.935 175.233 176.094 0.124 0.000 1.034 30 V CA -0.377 61.899 62.300 -0.041 0.000 0.863 30 V CB 0.810 32.585 31.823 -0.080 0.000 0.999 30 V HN 1.034 nan 8.190 nan 0.000 0.423 31 F N 3.739 123.678 119.950 -0.017 0.000 2.693 31 F HA 0.863 5.389 4.527 -0.001 0.000 0.309 31 F C -3.290 172.503 175.800 -0.012 0.000 1.129 31 F CA -2.852 55.147 58.000 -0.002 0.000 0.948 31 F CB 1.439 40.455 39.000 0.026 0.000 1.315 31 F HN 0.251 nan 8.300 nan 0.000 0.447 32 P HA 0.098 nan 4.420 nan 0.000 0.268 32 P C -0.304 176.966 177.300 -0.050 0.000 1.204 32 P CA -0.092 63.008 63.100 -0.001 0.000 0.768 32 P CB 1.278 32.990 31.700 0.020 0.000 0.842 33 S N 3.443 119.054 115.700 -0.148 0.000 4.087 33 S HA 0.355 4.824 4.470 -0.001 0.000 0.213 33 S C 0.129 174.555 174.600 -0.291 0.000 1.415 33 S CA -0.551 57.540 58.200 -0.180 0.000 0.893 33 S CB -1.866 61.241 63.200 -0.155 0.000 1.529 33 S HN 0.331 nan 8.310 nan 0.000 0.457 34 I N -0.239 120.162 120.570 -0.281 0.000 2.802 34 I HA 0.775 4.945 4.170 -0.001 0.000 0.298 34 I C -1.358 174.619 176.117 -0.233 0.000 1.176 34 I CA -1.163 59.870 61.300 -0.445 0.000 1.025 34 I CB 2.329 39.967 38.000 -0.604 0.000 1.243 34 I HN -0.069 nan 8.210 nan 0.000 0.424 35 V N 3.532 123.321 119.914 -0.209 0.000 2.588 35 V HA 0.848 4.967 4.120 -0.001 0.000 0.304 35 V C 0.303 176.349 176.094 -0.081 0.000 1.042 35 V CA -0.293 61.938 62.300 -0.115 0.000 0.877 35 V CB 1.673 33.440 31.823 -0.092 0.000 0.996 35 V HN 1.024 nan 8.190 nan 0.000 0.425 36 G N 3.892 112.681 108.800 -0.019 0.000 2.590 36 G HA2 0.725 4.684 3.960 -0.001 0.000 0.310 36 G HA3 0.725 4.684 3.960 -0.001 0.000 0.310 36 G C -0.987 173.953 174.900 0.066 0.000 1.347 36 G CA -0.810 44.303 45.100 0.021 0.000 0.963 36 G HN 0.604 nan 8.290 nan 0.000 0.494 37 R N 2.396 122.918 120.500 0.037 0.000 2.562 37 R HA 0.420 4.759 4.340 -0.001 0.000 0.298 37 R C -2.706 173.620 176.300 0.042 0.000 0.961 37 R CA -1.739 54.379 56.100 0.030 0.000 0.881 37 R CB 2.387 32.682 30.300 -0.008 0.000 1.159 37 R HN 0.298 nan 8.270 nan 0.000 0.450 38 P HA 0.030 nan 4.420 nan 0.000 0.265 38 P C -0.034 177.255 177.300 -0.019 0.000 1.193 38 P CA 0.012 63.152 63.100 0.066 0.000 0.765 38 P CB 0.657 32.415 31.700 0.097 0.000 0.823 39 R N 1.497 121.949 120.500 -0.081 0.000 2.240 39 R HA 0.052 4.392 4.340 -0.001 0.000 0.203 39 R C 0.600 176.564 176.300 -0.560 0.000 1.011 39 R CA 0.742 56.657 56.100 -0.308 0.000 1.007 39 R CB -0.088 29.974 30.300 -0.397 0.000 0.911 39 R HN 0.674 nan 8.270 nan 0.000 0.468 40 H N -0.503 118.582 119.070 0.026 0.000 2.949 40 H HA 0.266 4.821 4.556 -0.001 0.000 0.356 40 H C -0.478 174.864 175.328 0.024 0.000 1.212 40 H CA -0.851 55.210 56.048 0.021 0.000 1.136 40 H CB 1.343 31.116 29.762 0.019 0.000 1.869 40 H HN -0.208 nan 8.280 nan 0.000 0.556 41 Q N 1.016 120.906 119.800 0.150 0.000 2.296 41 Q HA 0.537 4.876 4.340 -0.001 0.000 0.257 41 Q C 0.340 176.387 176.000 0.078 0.000 0.942 41 Q CA -0.324 55.530 55.803 0.085 0.000 0.939 41 Q CB 1.658 30.431 28.738 0.059 0.000 1.198 41 Q HN 0.953 nan 8.270 nan 0.000 0.429 42 G N 0.020 108.861 108.800 0.068 0.000 2.342 42 G HA2 0.528 4.488 3.960 -0.001 0.000 0.297 42 G HA3 0.528 4.488 3.960 -0.001 0.000 0.297 42 G C -1.411 173.524 174.900 0.058 0.000 1.313 42 G CA -0.085 45.049 45.100 0.056 0.000 0.830 42 G HN 0.531 nan 8.290 nan 0.000 0.506 43 V N -2.840 117.106 119.914 0.052 0.000 3.078 43 V HA 0.861 4.981 4.120 -0.001 0.000 0.311 43 V C -0.127 176.003 176.094 0.059 0.000 1.138 43 V CA -1.365 60.969 62.300 0.058 0.000 1.007 43 V CB 1.998 33.845 31.823 0.041 0.000 1.045 43 V HN 0.800 nan 8.190 nan 0.000 0.432 44 M N 2.075 121.720 119.600 0.074 0.000 2.235 44 M HA 0.410 4.889 4.480 -0.001 0.000 0.351 44 M C 0.048 176.374 176.300 0.043 0.000 1.178 44 M CA -0.461 54.875 55.300 0.059 0.000 1.143 44 M CB 0.967 33.612 32.600 0.075 0.000 1.530 44 M HN 0.621 nan 8.290 nan 0.000 0.461 45 V N 2.936 122.869 119.914 0.031 0.000 2.584 45 V HA 0.186 4.306 4.120 -0.001 0.000 0.303 45 V C 1.444 177.554 176.094 0.027 0.000 1.035 45 V CA 1.571 63.886 62.300 0.025 0.000 1.172 45 V CB -0.226 31.608 31.823 0.018 0.000 0.896 45 V HN 1.166 nan 8.190 nan 0.000 0.486 46 G N 4.090 112.905 108.800 0.024 0.000 2.179 46 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.260 46 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.260 46 G C -0.034 174.882 174.900 0.027 0.000 0.977 46 G CA 0.274 45.387 45.100 0.023 0.000 0.641 46 G HN 0.462 nan 8.290 nan 0.000 0.533 47 M N 0.270 119.889 119.600 0.033 0.000 2.664 47 M HA 0.660 5.139 4.480 -0.001 0.000 0.314 47 M C 0.960 177.277 176.300 0.028 0.000 1.200 47 M CA -0.617 54.704 55.300 0.036 0.000 0.916 47 M CB 1.085 33.719 32.600 0.056 0.000 1.717 47 M HN 0.279 nan 8.290 nan 0.000 0.470 48 G N 0.413 109.225 108.800 0.019 0.000 2.547 48 G HA2 0.386 4.346 3.960 -0.001 0.000 0.291 48 G HA3 0.386 4.346 3.960 -0.001 0.000 0.291 48 G C -0.526 174.377 174.900 0.006 0.000 1.211 48 G CA -0.309 44.797 45.100 0.009 0.000 0.950 48 G HN 0.660 nan 8.290 nan 0.000 0.504 49 Q N -0.403 119.397 119.800 -0.000 0.000 2.300 49 Q HA 0.274 4.613 4.340 -0.001 0.000 0.280 49 Q C -0.453 175.521 176.000 -0.044 0.000 1.033 49 Q CA 0.317 56.116 55.803 -0.006 0.000 0.903 49 Q CB 0.620 29.356 28.738 -0.003 0.000 1.195 49 Q HN 0.177 nan 8.270 nan 0.000 0.386 50 K N 2.681 123.033 120.400 -0.079 0.000 2.156 50 K HA 0.147 4.466 4.320 -0.001 0.000 0.271 50 K C -0.067 176.422 176.600 -0.186 0.000 0.995 50 K CA -0.392 55.773 56.287 -0.204 0.000 0.890 50 K CB 1.299 33.515 32.500 -0.473 0.000 1.073 50 K HN 0.783 nan 8.250 nan 0.000 0.454 51 D N -0.224 120.068 120.400 -0.180 0.000 2.162 51 D HA -0.069 4.570 4.640 -0.001 0.000 0.203 51 D C -0.097 176.110 176.300 -0.155 0.000 0.967 51 D CA 0.601 54.522 54.000 -0.132 0.000 0.840 51 D CB 0.082 40.820 40.800 -0.104 0.000 0.972 51 D HN 0.335 nan 8.370 nan 0.000 0.482 52 S N -2.297 113.250 115.700 -0.255 0.000 2.587 52 S HA 0.554 5.023 4.470 -0.001 0.000 0.269 52 S C -1.644 172.727 174.600 -0.383 0.000 1.154 52 S CA -1.124 56.947 58.200 -0.214 0.000 0.824 52 S CB 0.940 64.077 63.200 -0.104 0.000 1.118 52 S HN 0.085 nan 8.310 nan 0.000 0.462 53 Y N -0.261 119.999 120.300 -0.067 0.000 2.485 53 Y HA 0.753 5.303 4.550 -0.001 0.000 0.345 53 Y C -0.228 175.573 175.900 -0.165 0.000 0.998 53 Y CA -0.899 57.141 58.100 -0.099 0.000 1.059 53 Y CB 2.161 40.573 38.460 -0.081 0.000 1.234 53 Y HN 0.669 nan 8.280 nan 0.000 0.461 54 V N 1.813 121.642 119.914 -0.142 0.000 2.735 54 V HA 0.826 4.946 4.120 -0.001 0.000 0.310 54 V C 0.414 176.268 176.094 -0.400 0.000 1.061 54 V CA -0.185 61.923 62.300 -0.320 0.000 0.913 54 V CB 1.084 32.601 31.823 -0.510 0.000 1.005 54 V HN 1.098 nan 8.190 nan 0.000 0.428 55 G N 3.568 112.277 108.800 -0.151 0.000 2.509 55 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.259 55 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.259 55 G C 0.447 175.352 174.900 0.007 0.000 1.169 55 G CA 0.481 45.606 45.100 0.042 0.000 0.953 55 G HN 0.617 nan 8.290 nan 0.000 0.563 56 D N 0.458 120.881 120.400 0.038 0.000 2.123 56 D HA -0.076 4.563 4.640 -0.001 0.000 0.196 56 D C 2.087 178.373 176.300 -0.023 0.000 0.992 56 D CA 1.671 55.688 54.000 0.028 0.000 0.833 56 D CB -0.213 40.612 40.800 0.043 0.000 0.954 56 D HN 0.637 nan 8.370 nan 0.000 0.455 57 E N 0.420 120.596 120.200 -0.039 0.000 2.150 57 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 57 E C 2.007 178.506 176.600 -0.169 0.000 0.985 57 E CA 0.820 57.171 56.400 -0.083 0.000 0.814 57 E CB 0.068 29.767 29.700 -0.000 0.000 0.752 57 E HN 0.175 nan 8.360 nan 0.000 0.466 58 A N 0.717 123.483 122.820 -0.090 0.000 1.933 58 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 58 A C 2.114 179.641 177.584 -0.096 0.000 1.175 58 A CA 1.716 53.703 52.037 -0.084 0.000 0.628 58 A CB -0.553 18.422 19.000 -0.042 0.000 0.814 58 A HN 0.289 nan 8.150 nan 0.000 0.444 59 Q N 0.941 120.700 119.800 -0.069 0.000 2.079 59 Q HA -0.121 4.219 4.340 -0.001 0.000 0.200 59 Q C 2.068 178.038 176.000 -0.051 0.000 0.974 59 Q CA 2.572 58.349 55.803 -0.042 0.000 0.840 59 Q CB -0.534 28.196 28.738 -0.013 0.000 0.898 59 Q HN 0.671 nan 8.270 nan 0.000 0.430 60 S N -1.130 114.527 115.700 -0.072 0.000 2.527 60 S HA 0.065 4.534 4.470 -0.001 0.000 0.222 60 S C 1.228 175.764 174.600 -0.107 0.000 0.985 60 S CA 0.316 58.473 58.200 -0.070 0.000 0.921 60 S CB 0.020 63.184 63.200 -0.060 0.000 0.772 60 S HN 0.362 nan 8.310 nan 0.000 0.529 61 K N 1.116 121.412 120.400 -0.173 0.000 2.399 61 K HA 0.210 4.529 4.320 -0.001 0.000 0.204 61 K C 1.786 178.307 176.600 -0.130 0.000 1.023 61 K CA -0.181 55.980 56.287 -0.209 0.000 1.127 61 K CB 0.267 32.501 32.500 -0.444 0.000 0.856 61 K HN 0.525 nan 8.250 nan 0.000 0.514 62 R N 0.231 120.684 120.500 -0.080 0.000 2.200 62 R HA -0.077 4.262 4.340 -0.001 0.000 0.234 62 R C 1.805 178.100 176.300 -0.008 0.000 1.127 62 R CA 1.591 57.670 56.100 -0.036 0.000 0.989 62 R CB -0.705 29.587 30.300 -0.014 0.000 0.869 62 R HN 0.085 nan 8.270 nan 0.000 0.459 63 G N 2.425 111.220 108.800 -0.008 0.000 2.448 63 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.219 63 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.219 63 G C 1.454 176.376 174.900 0.036 0.000 1.127 63 G CA 0.900 46.009 45.100 0.015 0.000 0.766 63 G HN 0.584 nan 8.290 nan 0.000 0.552 64 I N -2.179 118.411 120.570 0.033 0.000 3.927 64 I HA 0.503 4.672 4.170 -0.001 0.000 0.332 64 I C -0.182 175.976 176.117 0.069 0.000 1.485 64 I CA -0.427 60.921 61.300 0.081 0.000 1.131 64 I CB 0.153 38.205 38.000 0.087 0.000 1.092 64 I HN -0.149 nan 8.210 nan 0.000 0.410 65 L N 0.296 121.541 121.223 0.038 0.000 2.303 65 L HA 0.606 4.945 4.340 -0.001 0.000 0.266 65 L C -0.212 176.668 176.870 0.016 0.000 1.011 65 L CA -0.756 54.105 54.840 0.034 0.000 0.818 65 L CB 2.059 44.142 42.059 0.039 0.000 1.326 65 L HN -0.059 nan 8.230 nan 0.000 0.435 66 T N 2.526 117.084 114.554 0.007 0.000 2.749 66 T HA 0.539 4.888 4.350 -0.001 0.000 0.287 66 T C -0.172 174.533 174.700 0.009 0.000 0.970 66 T CA -0.389 61.715 62.100 0.007 0.000 0.980 66 T CB 0.694 69.558 68.868 -0.006 0.000 0.924 66 T HN 0.229 nan 8.240 nan 0.000 0.456 67 L N 3.789 125.025 121.223 0.021 0.000 2.325 67 L HA 0.565 4.905 4.340 -0.001 0.000 0.279 67 L C 0.419 177.303 176.870 0.024 0.000 1.054 67 L CA -0.901 53.937 54.840 -0.003 0.000 0.804 67 L CB 0.868 42.933 42.059 0.009 0.000 1.200 67 L HN 0.313 nan 8.230 nan 0.000 0.436 68 K N 2.649 123.021 120.400 -0.046 0.000 2.316 68 K HA 0.435 4.754 4.320 -0.001 0.000 0.251 68 K C -1.523 175.007 176.600 -0.117 0.000 0.934 68 K CA -0.716 55.570 56.287 -0.002 0.000 0.802 68 K CB 2.439 34.922 32.500 -0.028 0.000 1.171 68 K HN 0.293 nan 8.250 nan 0.000 0.426 69 Y N 1.791 122.050 120.300 -0.068 0.000 2.478 69 Y HA 0.224 4.774 4.550 -0.001 0.000 0.329 69 Y C -1.617 174.209 175.900 -0.123 0.000 0.967 69 Y CA -2.038 56.010 58.100 -0.087 0.000 1.255 69 Y CB 1.365 39.780 38.460 -0.075 0.000 1.103 69 Y HN 0.452 nan 8.280 nan 0.000 0.497 70 P HA 0.007 nan 4.420 nan 0.000 0.233 70 P C -0.273 176.901 177.300 -0.209 0.000 1.167 70 P CA 1.210 64.203 63.100 -0.179 0.000 0.770 70 P CB 0.563 32.103 31.700 -0.266 0.000 0.837 71 I N 0.019 120.514 120.570 -0.125 0.000 2.355 71 I HA 0.238 4.407 4.170 -0.001 0.000 0.288 71 I C 0.531 176.620 176.117 -0.047 0.000 0.999 71 I CA -0.545 60.685 61.300 -0.117 0.000 1.163 71 I CB 1.728 39.660 38.000 -0.114 0.000 1.316 71 I HN -0.149 nan 8.210 nan 0.000 0.454 75 I N 2.318 122.885 120.570 -0.005 0.000 2.412 75 I HA 0.452 4.621 4.170 -0.001 0.000 0.296 75 I C 0.224 176.275 176.117 -0.109 0.000 0.987 75 I CA -1.056 60.231 61.300 -0.023 0.000 1.180 75 I CB 1.606 39.609 38.000 0.004 0.000 1.340 75 I HN -0.063 nan 8.210 nan 0.000 0.455 76 I N 5.410 125.869 120.570 -0.184 0.000 2.517 76 I HA -0.012 4.157 4.170 -0.001 0.000 0.285 76 I C 1.319 177.120 176.117 -0.526 0.000 1.106 76 I CA 0.407 61.429 61.300 -0.463 0.000 1.402 76 I CB 0.631 38.143 38.000 -0.813 0.000 1.399 76 I HN 0.731 nan 8.210 nan 0.000 0.535 77 T N 0.472 114.751 114.554 -0.458 0.000 3.004 77 T HA 0.130 4.479 4.350 -0.001 0.000 0.266 77 T C 0.380 174.874 174.700 -0.343 0.000 0.986 77 T CA -0.322 61.584 62.100 -0.323 0.000 0.902 77 T CB 0.017 68.802 68.868 -0.139 0.000 1.118 77 T HN 0.462 nan 8.240 nan 0.000 0.522 78 N N -0.076 118.357 118.700 -0.445 0.000 2.576 78 N HA 0.287 5.027 4.740 -0.001 0.000 0.269 78 N C -0.495 174.809 175.510 -0.344 0.000 1.058 78 N CA -1.000 51.890 53.050 -0.267 0.000 0.860 78 N CB 0.760 39.157 38.487 -0.150 0.000 1.249 78 N HN 0.266 nan 8.380 nan 0.000 0.525 79 W N 1.636 122.935 121.300 -0.002 0.000 2.436 79 W HA 0.057 4.717 4.660 -0.001 0.000 0.284 79 W C 1.443 177.974 176.519 0.019 0.000 1.225 79 W CA 0.127 57.480 57.345 0.015 0.000 1.271 79 W CB 0.375 29.873 29.460 0.064 0.000 1.114 79 W HN 0.469 nan 8.180 nan 0.000 0.559 80 D N 0.228 120.746 120.400 0.196 0.000 2.117 80 D HA -0.156 4.483 4.640 -0.001 0.000 0.198 80 D C 1.342 177.679 176.300 0.061 0.000 0.982 80 D CA 1.459 55.536 54.000 0.128 0.000 0.828 80 D CB -0.367 40.484 40.800 0.086 0.000 0.967 80 D HN 0.149 nan 8.370 nan 0.000 0.464 81 D N -0.017 120.377 120.400 -0.010 0.000 2.194 81 D HA -0.066 4.574 4.640 -0.001 0.000 0.204 81 D C 1.960 178.185 176.300 -0.125 0.000 0.964 81 D CA 0.274 54.237 54.000 -0.061 0.000 0.846 81 D CB -0.151 40.597 40.800 -0.086 0.000 0.962 81 D HN 0.069 nan 8.370 nan 0.000 0.490 82 M N 1.067 120.537 119.600 -0.216 0.000 2.159 82 M HA -0.125 4.355 4.480 -0.001 0.000 0.263 82 M C 1.652 177.762 176.300 -0.316 0.000 1.063 82 M CA 1.463 56.487 55.300 -0.460 0.000 1.110 82 M CB -0.132 32.054 32.600 -0.690 0.000 1.374 82 M HN -0.072 nan 8.290 nan 0.000 0.411 83 E N -0.428 119.831 120.200 0.099 0.000 2.085 83 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 83 E C 1.963 178.821 176.600 0.431 0.000 0.994 83 E CA 1.412 58.088 56.400 0.461 0.000 0.801 83 E CB -0.174 29.757 29.700 0.385 0.000 0.743 83 E HN 0.573 nan 8.360 nan 0.000 0.453 84 K N 0.487 121.010 120.400 0.205 0.000 2.097 84 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 84 K C 2.186 178.915 176.600 0.215 0.000 1.049 84 K CA 1.023 57.421 56.287 0.185 0.000 0.933 84 K CB -0.128 32.407 32.500 0.059 0.000 0.717 84 K HN 0.153 nan 8.250 nan 0.000 0.442 85 I N -0.213 120.402 120.570 0.075 0.000 2.179 85 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 85 I C 2.171 178.383 176.117 0.158 0.000 1.088 85 I CA 1.072 62.411 61.300 0.066 0.000 1.357 85 I CB -0.302 37.613 38.000 -0.142 0.000 1.051 85 I HN 0.308 nan 8.210 nan 0.000 0.409 86 W N 0.633 121.972 121.300 0.064 0.000 2.358 86 W HA -0.204 4.455 4.660 -0.001 0.000 0.303 86 W C 2.686 179.057 176.519 -0.246 0.000 1.208 86 W CA 1.275 58.459 57.345 -0.269 0.000 1.274 86 W CB -1.416 27.870 29.460 -0.291 0.000 1.138 86 W HN 0.334 nan 8.180 nan 0.000 0.515 87 H N -0.895 118.430 119.070 0.425 0.000 2.321 87 H HA -0.212 4.344 4.556 -0.001 0.000 0.300 87 H C 2.154 177.744 175.328 0.437 0.000 1.087 87 H CA 2.399 58.814 56.048 0.612 0.000 1.319 87 H CB -0.376 29.745 29.762 0.600 0.000 1.379 87 H HN 0.164 nan 8.280 nan 0.000 0.501 88 H N 0.089 119.348 119.070 0.315 0.000 2.353 88 H HA -0.090 4.466 4.556 -0.001 0.000 0.300 88 H C 2.054 177.368 175.328 -0.024 0.000 1.090 88 H CA 2.432 58.552 56.048 0.121 0.000 1.327 88 H CB -0.113 29.664 29.762 0.024 0.000 1.383 88 H HN 0.252 nan 8.280 nan 0.000 0.508 89 T N 0.294 114.840 114.554 -0.014 0.000 2.622 89 T HA -0.149 4.200 4.350 -0.001 0.000 0.266 89 T C 1.659 176.214 174.700 -0.242 0.000 1.047 89 T CA 1.634 63.656 62.100 -0.130 0.000 1.159 89 T CB -0.524 68.286 68.868 -0.097 0.000 0.863 89 T HN 0.175 nan 8.240 nan 0.000 0.422 90 F N 0.380 120.218 119.950 -0.187 0.000 2.051 90 F HA 0.015 4.542 4.527 -0.001 0.000 0.296 90 F C 2.257 177.811 175.800 -0.410 0.000 1.122 90 F CA 0.736 58.506 58.000 -0.382 0.000 1.201 90 F CB -1.186 37.459 39.000 -0.591 0.000 0.978 90 F HN 0.191 nan 8.300 nan 0.000 0.472 91 Y N -0.594 119.679 120.300 -0.046 0.000 2.314 91 Y HA -0.042 4.508 4.550 -0.001 0.000 0.294 91 Y C 2.062 177.886 175.900 -0.126 0.000 1.119 91 Y CA 1.372 59.407 58.100 -0.108 0.000 1.179 91 Y CB -0.773 37.547 38.460 -0.233 0.000 1.025 91 Y HN 0.078 nan 8.280 nan 0.000 0.541 92 N N -1.088 117.545 118.700 -0.111 0.000 2.436 92 N HA -0.068 4.671 4.740 -0.001 0.000 0.178 92 N C 1.545 176.868 175.510 -0.313 0.000 1.026 92 N CA 0.623 53.522 53.050 -0.252 0.000 0.880 92 N CB 0.222 38.425 38.487 -0.473 0.000 1.061 92 N HN 0.144 nan 8.380 nan 0.000 0.434 93 E N 0.832 120.783 120.200 -0.415 0.000 2.057 93 E HA 0.077 4.427 4.350 -0.001 0.000 0.190 93 E C 1.870 178.390 176.600 -0.133 0.000 0.969 93 E CA 0.662 56.882 56.400 -0.300 0.000 0.812 93 E CB 0.051 29.531 29.700 -0.366 0.000 0.777 93 E HN 0.314 nan 8.360 nan 0.000 0.455 94 L N -0.044 121.107 121.223 -0.120 0.000 2.375 94 L HA 0.162 4.501 4.340 -0.001 0.000 0.215 94 L C 0.331 177.228 176.870 0.045 0.000 1.108 94 L CA 0.072 54.882 54.840 -0.051 0.000 0.830 94 L CB -0.072 41.862 42.059 -0.208 0.000 0.959 94 L HN 0.034 nan 8.230 nan 0.000 0.457 95 R N 0.278 120.767 120.500 -0.018 0.000 3.336 95 R HA -0.127 4.212 4.340 -0.001 0.000 0.260 95 R C -0.546 175.764 176.300 0.018 0.000 1.032 95 R CA 0.489 56.593 56.100 0.007 0.000 0.693 95 R CB -2.219 28.100 30.300 0.032 0.000 1.134 95 R HN 0.335 nan 8.270 nan 0.000 0.433 96 V N -3.372 116.510 119.914 -0.053 0.000 3.019 96 V HA 0.935 5.054 4.120 -0.001 0.000 0.317 96 V C 0.373 176.343 176.094 -0.207 0.000 1.094 96 V CA -0.635 61.636 62.300 -0.048 0.000 1.000 96 V CB 2.214 33.960 31.823 -0.129 0.000 1.060 96 V HN 0.239 nan 8.190 nan 0.000 0.443 97 A N 3.005 125.772 122.820 -0.089 0.000 2.276 97 A HA 0.744 5.064 4.320 -0.001 0.000 0.300 97 A C -1.461 176.005 177.584 -0.196 0.000 1.235 97 A CA -1.573 50.357 52.037 -0.178 0.000 0.867 97 A CB 0.574 19.555 19.000 -0.032 0.000 1.137 97 A HN 0.801 nan 8.150 nan 0.000 0.527 98 P HA -0.156 nan 4.420 nan 0.000 0.221 98 P C 1.016 178.128 177.300 -0.314 0.000 1.150 98 P CA 1.091 63.786 63.100 -0.676 0.000 0.800 98 P CB 0.182 31.125 31.700 -1.263 0.000 0.787 99 E N 0.737 120.835 120.200 -0.170 0.000 2.516 99 E HA -0.150 4.200 4.350 -0.001 0.000 0.199 99 E C 0.894 177.415 176.600 -0.133 0.000 1.069 99 E CA 0.858 57.195 56.400 -0.105 0.000 0.876 99 E CB -0.581 29.095 29.700 -0.040 0.000 0.843 99 E HN 0.393 nan 8.360 nan 0.000 0.530 100 E N 0.070 120.164 120.200 -0.177 0.000 2.481 100 E HA 0.094 4.443 4.350 -0.001 0.000 0.198 100 E C -0.229 176.039 176.600 -0.554 0.000 1.027 100 E CA 0.034 56.234 56.400 -0.333 0.000 0.900 100 E CB 0.332 29.806 29.700 -0.376 0.000 0.993 100 E HN 0.294 nan 8.360 nan 0.000 0.482 101 H N 0.347 119.310 119.070 -0.178 0.000 2.840 101 H HA 0.262 4.818 4.556 -0.001 0.000 0.340 101 H C -2.628 172.541 175.328 -0.266 0.000 1.004 101 H CA -2.324 53.616 56.048 -0.181 0.000 1.288 101 H CB 1.687 31.373 29.762 -0.127 0.000 1.607 101 H HN -0.086 nan 8.280 nan 0.000 0.522 102 P HA 0.032 nan 4.420 nan 0.000 0.266 102 P C -0.342 176.755 177.300 -0.338 0.000 1.195 102 P CA 0.233 62.979 63.100 -0.589 0.000 0.768 102 P CB 0.677 31.589 31.700 -1.314 0.000 0.838 103 T N 3.629 118.082 114.554 -0.167 0.000 2.840 103 T HA 0.426 4.775 4.350 -0.001 0.000 0.287 103 T C -0.447 174.450 174.700 0.329 0.000 0.991 103 T CA -0.489 61.655 62.100 0.073 0.000 0.964 103 T CB 0.467 69.331 68.868 -0.006 0.000 0.954 103 T HN 0.234 nan 8.240 nan 0.000 0.438 104 L N 5.256 126.696 121.223 0.361 0.000 2.275 104 L HA 0.642 4.982 4.340 -0.001 0.000 0.288 104 L C -1.128 175.805 176.870 0.106 0.000 1.046 104 L CA -0.580 54.434 54.840 0.290 0.000 0.805 104 L CB 0.333 42.497 42.059 0.176 0.000 1.193 104 L HN 0.557 nan 8.230 nan 0.000 0.426 105 L N 3.596 124.866 121.223 0.078 0.000 2.313 105 L HA 0.679 5.018 4.340 -0.001 0.000 0.268 105 L C 0.128 177.023 176.870 0.042 0.000 1.010 105 L CA -0.709 54.156 54.840 0.042 0.000 0.814 105 L CB 2.220 44.283 42.059 0.008 0.000 1.304 105 L HN 0.619 nan 8.230 nan 0.000 0.441 106 T N -1.845 112.745 114.554 0.060 0.000 2.942 106 T HA 0.709 5.058 4.350 -0.001 0.000 0.289 106 T C -0.792 173.940 174.700 0.053 0.000 1.044 106 T CA -0.730 61.391 62.100 0.036 0.000 1.023 106 T CB 2.298 71.188 68.868 0.036 0.000 1.123 106 T HN 0.777 nan 8.240 nan 0.000 0.512 107 E N 0.461 120.673 120.200 0.021 0.000 2.429 107 E HA 0.670 5.019 4.350 -0.001 0.000 0.276 107 E C -0.851 175.743 176.600 -0.011 0.000 0.953 107 E CA -1.624 54.792 56.400 0.026 0.000 0.787 107 E CB 1.643 31.358 29.700 0.026 0.000 1.307 107 E HN 0.881 nan 8.360 nan 0.000 0.458 108 A N 1.705 124.517 122.820 -0.013 0.000 2.332 108 A HA 0.477 4.797 4.320 -0.001 0.000 0.258 108 A C -2.253 175.246 177.584 -0.142 0.000 1.087 108 A CA -1.300 50.696 52.037 -0.068 0.000 0.802 108 A CB -0.407 18.585 19.000 -0.014 0.000 1.042 108 A HN 0.492 nan 8.150 nan 0.000 0.489 109 P HA 0.193 nan 4.420 nan 0.000 0.264 109 P C 0.102 177.277 177.300 -0.208 0.000 1.183 109 P CA 0.476 63.390 63.100 -0.311 0.000 0.763 109 P CB 0.122 31.471 31.700 -0.585 0.000 0.807 110 L N -1.616 119.546 121.223 -0.102 0.000 4.291 110 L HA -0.272 4.067 4.340 -0.001 0.000 0.413 110 L C 0.491 177.359 176.870 -0.003 0.000 1.162 110 L CA -0.020 54.800 54.840 -0.033 0.000 0.961 110 L CB -2.031 40.024 42.059 -0.007 0.000 2.095 110 L HN 0.474 nan 8.230 nan 0.000 0.838 111 N N 1.895 120.590 118.700 -0.008 0.000 2.468 111 N HA 0.278 5.017 4.740 -0.001 0.000 0.265 111 N C -2.040 173.498 175.510 0.046 0.000 1.199 111 N CA -0.970 52.098 53.050 0.031 0.000 0.928 111 N CB 0.715 39.224 38.487 0.036 0.000 1.059 111 N HN -0.022 nan 8.380 nan 0.000 0.467 112 P HA 0.003 nan 4.420 nan 0.000 0.267 112 P C 0.552 177.895 177.300 0.071 0.000 1.200 112 P CA -0.122 63.019 63.100 0.068 0.000 0.772 112 P CB 0.603 32.353 31.700 0.084 0.000 0.855 113 K N 2.681 123.113 120.400 0.053 0.000 2.103 113 K HA -0.224 4.096 4.320 -0.001 0.000 0.207 113 K C 1.671 178.305 176.600 0.057 0.000 1.048 113 K CA 1.765 58.080 56.287 0.047 0.000 0.930 113 K CB -0.522 31.999 32.500 0.035 0.000 0.716 113 K HN 0.480 nan 8.250 nan 0.000 0.444 114 A N 1.595 124.452 122.820 0.061 0.000 1.972 114 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 114 A C 1.992 179.617 177.584 0.068 0.000 1.169 114 A CA 1.582 53.650 52.037 0.051 0.000 0.635 114 A CB -0.682 18.348 19.000 0.050 0.000 0.810 114 A HN 0.478 nan 8.150 nan 0.000 0.446 115 N N -0.019 118.767 118.700 0.145 0.000 2.080 115 N HA -0.172 4.567 4.740 -0.001 0.000 0.189 115 N C 2.021 177.672 175.510 0.235 0.000 1.036 115 N CA 1.465 54.685 53.050 0.285 0.000 0.846 115 N CB -0.349 38.328 38.487 0.316 0.000 1.015 115 N HN 0.567 nan 8.380 nan 0.000 0.423 116 R N 0.992 121.586 120.500 0.157 0.000 2.105 116 R HA -0.120 4.219 4.340 -0.001 0.000 0.239 116 R C 1.784 178.134 176.300 0.083 0.000 1.135 116 R CA 1.639 57.809 56.100 0.116 0.000 0.967 116 R CB -0.046 30.288 30.300 0.057 0.000 0.861 116 R HN 0.377 nan 8.270 nan 0.000 0.442 117 E N -0.082 120.154 120.200 0.061 0.000 2.110 117 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 117 E C 1.915 178.523 176.600 0.014 0.000 0.988 117 E CA 1.297 57.732 56.400 0.058 0.000 0.804 117 E CB 0.029 29.758 29.700 0.048 0.000 0.745 117 E HN 0.166 nan 8.360 nan 0.000 0.458 118 K N 1.076 121.416 120.400 -0.100 0.000 2.062 118 K HA -0.079 4.240 4.320 -0.001 0.000 0.205 118 K C 2.060 178.547 176.600 -0.189 0.000 1.051 118 K CA 0.980 57.074 56.287 -0.322 0.000 0.941 118 K CB -0.105 31.863 32.500 -0.887 0.000 0.719 118 K HN 0.040 nan 8.250 nan 0.000 0.440 119 M N 0.243 119.864 119.600 0.034 0.000 2.082 119 M HA -0.232 4.247 4.480 -0.001 0.000 0.258 119 M C 1.465 177.770 176.300 0.008 0.000 1.069 119 M CA 2.232 57.679 55.300 0.244 0.000 1.102 119 M CB -0.363 32.430 32.600 0.321 0.000 1.336 119 M HN 0.218 nan 8.290 nan 0.000 0.404 120 T N 0.225 114.773 114.554 -0.010 0.000 2.708 120 T HA -0.234 4.115 4.350 -0.001 0.000 0.266 120 T C 1.669 176.303 174.700 -0.110 0.000 1.037 120 T CA 1.733 63.788 62.100 -0.076 0.000 1.146 120 T CB -0.387 68.532 68.868 0.085 0.000 0.865 120 T HN 0.544 nan 8.240 nan 0.000 0.435 121 Q N 0.413 120.221 119.800 0.014 0.000 2.077 121 Q HA -0.137 4.203 4.340 -0.001 0.000 0.206 121 Q C 2.350 178.346 176.000 -0.007 0.000 0.989 121 Q CA 1.564 57.391 55.803 0.041 0.000 0.853 121 Q CB -0.344 28.463 28.738 0.115 0.000 0.907 121 Q HN 0.537 nan 8.270 nan 0.000 0.418 122 I N 0.309 120.893 120.570 0.022 0.000 2.179 122 I HA -0.318 3.851 4.170 -0.001 0.000 0.242 122 I C 2.524 178.695 176.117 0.090 0.000 1.088 122 I CA 0.890 62.251 61.300 0.102 0.000 1.357 122 I CB -0.254 37.936 38.000 0.316 0.000 1.051 122 I HN 0.329 nan 8.210 nan 0.000 0.409 123 M N -0.334 119.236 119.600 -0.050 0.000 2.108 123 M HA -0.202 4.277 4.480 -0.001 0.000 0.261 123 M C 2.375 178.572 176.300 -0.172 0.000 1.066 123 M CA 2.052 57.276 55.300 -0.127 0.000 1.107 123 M CB -1.054 31.274 32.600 -0.454 0.000 1.356 123 M HN 0.147 nan 8.290 nan 0.000 0.406 124 F N 0.466 120.297 119.950 -0.198 0.000 2.234 124 F HA -0.076 4.450 4.527 -0.001 0.000 0.296 124 F C 2.411 178.129 175.800 -0.136 0.000 1.089 124 F CA 1.068 58.910 58.000 -0.263 0.000 1.343 124 F CB -0.496 38.096 39.000 -0.680 0.000 1.040 124 F HN 0.273 nan 8.300 nan 0.000 0.498 125 E N -1.318 118.926 120.200 0.073 0.000 2.166 125 E HA -0.025 4.324 4.350 -0.001 0.000 0.192 125 E C 1.911 178.513 176.600 0.003 0.000 0.967 125 E CA 1.216 57.658 56.400 0.070 0.000 0.840 125 E CB -0.072 29.683 29.700 0.093 0.000 0.795 125 E HN 0.235 nan 8.360 nan 0.000 0.470 126 T N 0.246 114.760 114.554 -0.066 0.000 2.983 126 T HA 0.031 4.381 4.350 -0.001 0.000 0.250 126 T C 1.125 175.630 174.700 -0.324 0.000 1.037 126 T CA 0.638 62.586 62.100 -0.255 0.000 1.142 126 T CB -0.038 68.559 68.868 -0.452 0.000 0.876 126 T HN 0.021 nan 8.240 nan 0.000 0.455 127 F N 1.378 121.375 119.950 0.077 0.000 2.749 127 F HA 0.376 4.902 4.527 -0.001 0.000 0.300 127 F C 0.996 176.763 175.800 -0.055 0.000 1.103 127 F CA -0.554 57.464 58.000 0.030 0.000 1.342 127 F CB -0.355 38.642 39.000 -0.004 0.000 1.098 127 F HN 0.031 nan 8.300 nan 0.000 0.586 128 N N 0.858 119.622 118.700 0.106 0.000 2.735 128 N HA -0.155 4.584 4.740 -0.001 0.000 0.248 128 N C -0.095 175.435 175.510 0.034 0.000 1.083 128 N CA 0.818 53.915 53.050 0.078 0.000 0.703 128 N CB -1.716 36.806 38.487 0.059 0.000 1.005 128 N HN 0.250 nan 8.380 nan 0.000 0.550 129 V N -1.422 118.478 119.914 -0.023 0.000 2.843 129 V HA 0.211 4.330 4.120 -0.001 0.000 0.305 129 V C -0.647 175.459 176.094 0.020 0.000 1.065 129 V CA -0.687 61.547 62.300 -0.109 0.000 1.116 129 V CB 0.923 32.598 31.823 -0.246 0.000 0.968 129 V HN -0.059 nan 8.190 nan 0.000 0.487 130 P HA 0.293 nan 4.420 nan 0.000 0.230 130 P C 0.231 177.584 177.300 0.088 0.000 1.168 130 P CA 1.317 64.425 63.100 0.014 0.000 0.793 130 P CB 0.406 32.052 31.700 -0.089 0.000 0.851 131 A N -0.634 122.190 122.820 0.007 0.000 2.612 131 A HA 0.799 5.119 4.320 -0.001 0.000 0.293 131 A C -1.001 176.580 177.584 -0.005 0.000 1.075 131 A CA -0.588 51.499 52.037 0.084 0.000 0.680 131 A CB 1.141 20.038 19.000 -0.170 0.000 1.279 131 A HN 0.060 nan 8.150 nan 0.000 0.411 132 M N -0.341 119.407 119.600 0.247 0.000 2.813 132 M HA 0.870 5.350 4.480 -0.001 0.000 0.270 132 M C -1.270 175.386 176.300 0.594 0.000 1.267 132 M CA -0.578 54.903 55.300 0.301 0.000 0.822 132 M CB 1.543 34.035 32.600 -0.179 0.000 1.671 132 M HN 0.993 nan 8.290 nan 0.000 0.468 133 Y N -0.245 120.248 120.300 0.322 0.000 2.513 133 Y HA 0.788 5.337 4.550 -0.001 0.000 0.340 133 Y C -2.167 173.773 175.900 0.067 0.000 1.055 133 Y CA -0.990 57.201 58.100 0.151 0.000 1.020 133 Y CB 2.101 40.583 38.460 0.035 0.000 1.301 133 Y HN 0.737 nan 8.280 nan 0.000 0.453 134 V N 4.986 124.594 119.914 -0.510 0.000 2.448 134 V HA 0.892 5.012 4.120 -0.001 0.000 0.295 134 V C -0.341 175.492 176.094 -0.435 0.000 1.025 134 V CA -0.397 61.722 62.300 -0.302 0.000 0.859 134 V CB 1.089 32.810 31.823 -0.170 0.000 0.988 134 V HN 0.908 nan 8.190 nan 0.000 0.431 135 A N 5.208 127.945 122.820 -0.139 0.000 2.356 135 A HA 0.876 5.195 4.320 -0.001 0.000 0.323 135 A C -0.542 177.003 177.584 -0.065 0.000 1.119 135 A CA -0.757 51.242 52.037 -0.063 0.000 0.790 135 A CB 0.925 19.955 19.000 0.050 0.000 1.273 135 A HN 0.776 nan 8.150 nan 0.000 0.452 136 I N 1.915 122.441 120.570 -0.074 0.000 2.496 136 I HA 0.021 4.191 4.170 -0.001 0.000 0.285 136 I C 1.360 177.447 176.117 -0.050 0.000 1.080 136 I CA 0.002 61.259 61.300 -0.071 0.000 1.404 136 I CB 1.154 39.098 38.000 -0.093 0.000 1.403 136 I HN 0.906 nan 8.210 nan 0.000 0.539 137 Q N 4.643 124.422 119.800 -0.036 0.000 2.045 137 Q HA -0.259 4.080 4.340 -0.001 0.000 0.206 137 Q C 2.288 178.284 176.000 -0.006 0.000 0.991 137 Q CA 2.367 58.164 55.803 -0.010 0.000 0.851 137 Q CB -0.209 28.533 28.738 0.006 0.000 0.911 137 Q HN 0.910 nan 8.270 nan 0.000 0.418 138 A N 0.159 122.966 122.820 -0.022 0.000 1.940 138 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 138 A C 2.329 179.914 177.584 0.001 0.000 1.176 138 A CA 1.514 53.547 52.037 -0.007 0.000 0.631 138 A CB -0.701 18.285 19.000 -0.024 0.000 0.814 138 A HN 0.242 nan 8.150 nan 0.000 0.446 139 V N 0.050 119.953 119.914 -0.019 0.000 2.427 139 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 139 V C 2.518 178.619 176.094 0.012 0.000 1.051 139 V CA 1.793 64.085 62.300 -0.013 0.000 1.048 139 V CB -0.725 31.065 31.823 -0.055 0.000 0.666 139 V HN 0.575 nan 8.190 nan 0.000 0.456 140 L N -0.429 120.791 121.223 -0.004 0.000 2.046 140 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 140 L C 2.666 179.588 176.870 0.086 0.000 1.077 140 L CA 1.607 56.461 54.840 0.023 0.000 0.747 140 L CB -0.698 41.347 42.059 -0.023 0.000 0.896 140 L HN 0.286 nan 8.230 nan 0.000 0.432 141 S N 0.132 115.869 115.700 0.063 0.000 2.359 141 S HA -0.204 4.266 4.470 -0.001 0.000 0.224 141 S C 1.875 176.515 174.600 0.067 0.000 1.035 141 S CA 1.439 59.679 58.200 0.066 0.000 1.018 141 S CB -0.357 62.875 63.200 0.054 0.000 0.876 141 S HN 0.232 nan 8.310 nan 0.000 0.448 142 L N 0.546 121.810 121.223 0.068 0.000 2.012 142 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 142 L C 2.057 178.978 176.870 0.085 0.000 1.073 142 L CA 1.802 56.682 54.840 0.066 0.000 0.748 142 L CB -0.824 41.273 42.059 0.062 0.000 0.891 142 L HN 0.366 nan 8.230 nan 0.000 0.431 143 Y N 0.147 120.428 120.300 -0.031 0.000 2.165 143 Y HA -0.264 4.286 4.550 -0.001 0.000 0.286 143 Y C 2.361 178.238 175.900 -0.039 0.000 1.155 143 Y CA 1.643 59.716 58.100 -0.046 0.000 1.164 143 Y CB -0.644 37.770 38.460 -0.077 0.000 0.978 143 Y HN 0.265 nan 8.280 nan 0.000 0.513 144 A N -0.550 122.268 122.820 -0.003 0.000 1.978 144 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 144 A C 2.341 179.872 177.584 -0.087 0.000 1.170 144 A CA 2.002 53.998 52.037 -0.070 0.000 0.636 144 A CB -1.241 17.777 19.000 0.029 0.000 0.810 144 A HN 0.568 nan 8.150 nan 0.000 0.448 145 S N -1.673 113.999 115.700 -0.048 0.000 2.603 145 S HA 0.356 4.825 4.470 -0.001 0.000 0.220 145 S C 1.324 175.885 174.600 -0.064 0.000 0.967 145 S CA 1.038 59.217 58.200 -0.036 0.000 0.920 145 S CB -0.501 62.699 63.200 -0.001 0.000 0.773 145 S HN 1.975 nan 8.310 nan 0.000 0.529 146 G N 0.822 109.544 108.800 -0.129 0.000 2.137 146 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.237 146 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.237 146 G C -0.041 174.813 174.900 -0.076 0.000 1.002 146 G CA -0.023 44.992 45.100 -0.143 0.000 0.702 146 G HN 0.642 nan 8.290 nan 0.000 0.515 147 R N -1.059 119.418 120.500 -0.039 0.000 2.803 147 R HA 0.697 5.037 4.340 -0.001 0.000 0.276 147 R C 1.271 177.591 176.300 0.033 0.000 0.978 147 R CA -0.136 55.965 56.100 0.002 0.000 0.939 147 R CB 1.297 31.607 30.300 0.018 0.000 1.179 147 R HN 0.260 nan 8.270 nan 0.000 0.472 148 T N -3.491 111.081 114.554 0.031 0.000 3.010 148 T HA 0.138 4.487 4.350 -0.001 0.000 0.257 148 T C 0.432 175.142 174.700 0.017 0.000 1.020 148 T CA 0.028 62.148 62.100 0.033 0.000 0.938 148 T CB 0.502 69.377 68.868 0.013 0.000 1.049 148 T HN 0.376 nan 8.240 nan 0.000 0.522 149 T N 1.398 115.970 114.554 0.030 0.000 2.824 149 T HA 0.735 5.084 4.350 -0.001 0.000 0.282 149 T C -0.036 174.706 174.700 0.069 0.000 0.993 149 T CA -0.240 61.899 62.100 0.066 0.000 0.967 149 T CB 1.516 70.444 68.868 0.098 0.000 0.960 149 T HN 0.679 nan 8.240 nan 0.000 0.441 150 G N 1.621 110.464 108.800 0.071 0.000 2.320 150 G HA2 0.482 4.441 3.960 -0.001 0.000 0.296 150 G HA3 0.482 4.441 3.960 -0.001 0.000 0.296 150 G C -2.147 172.774 174.900 0.035 0.000 1.306 150 G CA -0.776 44.355 45.100 0.052 0.000 0.836 150 G HN 0.829 nan 8.290 nan 0.000 0.517 151 I N 0.456 121.038 120.570 0.020 0.000 2.466 151 I HA 0.677 4.846 4.170 -0.001 0.000 0.289 151 I C -0.823 175.304 176.117 0.018 0.000 1.026 151 I CA -1.028 60.274 61.300 0.004 0.000 1.078 151 I CB 1.736 39.718 38.000 -0.031 0.000 1.249 151 I HN 0.342 nan 8.210 nan 0.000 0.429 152 V N 7.860 127.786 119.914 0.019 0.000 2.427 152 V HA 0.318 4.437 4.120 -0.001 0.000 0.286 152 V C -0.274 175.838 176.094 0.030 0.000 1.034 152 V CA -0.633 61.684 62.300 0.028 0.000 0.893 152 V CB 1.599 33.438 31.823 0.027 0.000 0.982 152 V HN 0.557 nan 8.190 nan 0.000 0.452 153 L N 4.994 126.238 121.223 0.035 0.000 2.262 153 L HA 0.601 4.940 4.340 -0.001 0.000 0.288 153 L C -0.569 176.323 176.870 0.036 0.000 1.035 153 L CA 0.299 55.157 54.840 0.031 0.000 0.820 153 L CB 1.081 43.155 42.059 0.026 0.000 1.204 153 L HN 0.626 nan 8.230 nan 0.000 0.424 154 D N 2.966 123.396 120.400 0.049 0.000 2.408 154 D HA 0.454 5.094 4.640 -0.001 0.000 0.243 154 D C -1.430 174.896 176.300 0.044 0.000 1.075 154 D CA 0.055 54.087 54.000 0.055 0.000 0.832 154 D CB 1.728 42.573 40.800 0.076 0.000 1.162 154 D HN 0.447 nan 8.370 nan 0.000 0.515 155 S N 2.303 118.016 115.700 0.023 0.000 2.672 155 S HA 0.752 5.222 4.470 -0.001 0.000 0.291 155 S C 0.008 174.612 174.600 0.005 0.000 1.145 155 S CA -0.386 57.815 58.200 0.001 0.000 1.013 155 S CB 0.911 64.106 63.200 -0.007 0.000 1.017 155 S HN 0.523 nan 8.310 nan 0.000 0.487 156 G N 2.621 111.421 108.800 0.001 0.000 3.341 156 G HA2 0.285 4.245 3.960 -0.001 0.000 0.177 156 G HA3 0.285 4.245 3.960 -0.001 0.000 0.177 156 G C 0.079 174.974 174.900 -0.008 0.000 1.236 156 G CA -0.027 45.073 45.100 0.000 0.000 0.888 156 G HN 0.612 nan 8.290 nan 0.000 0.644 157 D N -1.540 118.854 120.400 -0.009 0.000 2.277 157 D HA 0.167 4.806 4.640 -0.001 0.000 0.209 157 D C 2.074 178.353 176.300 -0.035 0.000 0.970 157 D CA 1.382 55.373 54.000 -0.015 0.000 0.874 157 D CB 0.186 40.985 40.800 -0.003 0.000 0.982 157 D HN 0.371 nan 8.370 nan 0.000 0.504 158 G N -0.596 108.181 108.800 -0.039 0.000 2.728 158 G HA2 0.318 4.277 3.960 -0.001 0.000 0.203 158 G HA3 0.318 4.277 3.960 -0.001 0.000 0.203 158 G C -0.161 174.693 174.900 -0.077 0.000 1.073 158 G CA 0.177 45.239 45.100 -0.063 0.000 0.778 158 G HN 0.188 nan 8.290 nan 0.000 0.553 159 V N 0.169 120.039 119.914 -0.074 0.000 3.087 159 V HA 0.727 4.846 4.120 -0.001 0.000 0.306 159 V C -1.472 174.533 176.094 -0.147 0.000 1.187 159 V CA -0.399 61.818 62.300 -0.138 0.000 0.999 159 V CB 2.425 34.156 31.823 -0.152 0.000 1.049 159 V HN 0.031 nan 8.190 nan 0.000 0.431 160 T N 4.031 118.441 114.554 -0.240 0.000 2.824 160 T HA 0.684 5.033 4.350 -0.001 0.000 0.282 160 T C -1.288 173.229 174.700 -0.305 0.000 0.993 160 T CA -0.208 61.783 62.100 -0.181 0.000 0.967 160 T CB 0.950 69.733 68.868 -0.141 0.000 0.960 160 T HN 0.813 nan 8.240 nan 0.000 0.441 161 H N 1.378 120.425 119.070 -0.039 0.000 2.747 161 H HA 0.488 5.043 4.556 -0.001 0.000 0.371 161 H C -0.144 175.161 175.328 -0.038 0.000 1.161 161 H CA -0.942 55.083 56.048 -0.038 0.000 1.167 161 H CB 1.305 31.050 29.762 -0.028 0.000 1.732 161 H HN 0.414 nan 8.280 nan 0.000 0.544 162 N N 1.658 120.416 118.700 0.096 0.000 2.408 162 N HA 0.294 5.033 4.740 -0.001 0.000 0.280 162 N C -1.213 174.312 175.510 0.024 0.000 1.002 162 N CA -0.411 52.662 53.050 0.037 0.000 0.907 162 N CB 2.610 41.094 38.487 -0.005 0.000 1.161 162 N HN 0.131 nan 8.380 nan 0.000 0.488 163 V N 3.320 123.237 119.914 0.006 0.000 2.398 163 V HA 0.311 4.430 4.120 -0.001 0.000 0.282 163 V C -2.360 173.723 176.094 -0.018 0.000 1.014 163 V CA -1.663 60.626 62.300 -0.018 0.000 0.838 163 V CB 1.660 33.465 31.823 -0.029 0.000 1.018 163 V HN 0.513 nan 8.190 nan 0.000 0.432 164 P HA 0.499 nan 4.420 nan 0.000 0.280 164 P C -0.719 176.600 177.300 0.031 0.000 1.244 164 P CA -0.066 63.022 63.100 -0.020 0.000 0.784 164 P CB 1.105 32.765 31.700 -0.067 0.000 0.913 165 I N 3.372 123.983 120.570 0.068 0.000 2.466 165 I HA 0.325 4.494 4.170 -0.001 0.000 0.289 165 I C -0.936 175.290 176.117 0.182 0.000 1.026 165 I CA -0.962 60.406 61.300 0.113 0.000 1.078 165 I CB 1.865 39.904 38.000 0.065 0.000 1.249 165 I HN 0.281 nan 8.210 nan 0.000 0.429 166 Y N 5.989 126.344 120.300 0.093 0.000 2.326 166 Y HA 0.317 4.866 4.550 -0.001 0.000 0.331 166 Y C 0.288 176.249 175.900 0.101 0.000 0.962 166 Y CA -1.047 57.100 58.100 0.077 0.000 1.167 166 Y CB 0.855 39.352 38.460 0.061 0.000 1.148 166 Y HN 0.634 nan 8.280 nan 0.000 0.463 167 E N 4.506 124.443 120.200 -0.437 0.000 2.238 167 E HA -0.266 4.083 4.350 -0.001 0.000 0.219 167 E C 1.121 177.647 176.600 -0.123 0.000 1.275 167 E CA 1.362 57.545 56.400 -0.362 0.000 0.714 167 E CB -1.547 27.788 29.700 -0.608 0.000 1.154 167 E HN 1.298 nan 8.360 nan 0.000 0.363 168 G N -0.541 108.241 108.800 -0.029 0.000 2.176 168 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.253 168 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.253 168 G C -0.133 174.782 174.900 0.024 0.000 0.979 168 G CA 0.412 45.515 45.100 0.005 0.000 0.641 168 G HN 0.429 nan 8.290 nan 0.000 0.530 169 Y N 1.877 122.171 120.300 -0.010 0.000 2.385 169 Y HA 0.593 5.143 4.550 -0.001 0.000 0.341 169 Y C 0.651 176.581 175.900 0.050 0.000 0.965 169 Y CA -0.317 57.801 58.100 0.029 0.000 1.180 169 Y CB 0.854 39.352 38.460 0.064 0.000 1.139 169 Y HN 0.518 nan 8.280 nan 0.000 0.502 170 A N 7.117 129.933 122.820 -0.008 0.000 2.454 170 A HA 0.339 4.659 4.320 -0.001 0.000 0.260 170 A C -0.734 176.971 177.584 0.202 0.000 1.106 170 A CA -0.374 51.697 52.037 0.057 0.000 0.780 170 A CB -0.137 18.832 19.000 -0.051 0.000 1.044 170 A HN 0.873 nan 8.150 nan 0.000 0.498 171 L N 5.759 127.088 121.223 0.178 0.000 2.282 171 L HA 0.262 4.601 4.340 -0.001 0.000 0.287 171 L C -1.281 175.614 176.870 0.040 0.000 1.075 171 L CA -1.537 53.414 54.840 0.186 0.000 0.839 171 L CB 1.341 43.441 42.059 0.069 0.000 1.219 171 L HN 0.607 nan 8.230 nan 0.000 0.434 172 P HA -0.161 nan 4.420 nan 0.000 0.222 172 P C 1.263 178.581 177.300 0.030 0.000 1.153 172 P CA 1.145 64.281 63.100 0.060 0.000 0.798 172 P CB -0.111 31.645 31.700 0.094 0.000 0.796 173 H N 0.098 119.188 119.070 0.033 0.000 2.518 173 H HA 0.128 4.683 4.556 -0.001 0.000 0.289 173 H C 1.144 176.472 175.328 -0.000 0.000 1.051 173 H CA 1.480 57.535 56.048 0.012 0.000 1.280 173 H CB -0.669 29.093 29.762 0.001 0.000 1.380 173 H HN 0.100 nan 8.280 nan 0.000 0.566 174 A N 1.114 123.587 122.820 -0.577 0.000 2.390 174 A HA 0.307 4.627 4.320 -0.001 0.000 0.232 174 A C 1.006 178.472 177.584 -0.197 0.000 1.233 174 A CA -0.522 51.260 52.037 -0.425 0.000 0.907 174 A CB 0.084 18.751 19.000 -0.554 0.000 0.967 174 A HN 0.218 nan 8.150 nan 0.000 0.512 175 I N 2.105 122.597 120.570 -0.130 0.000 2.556 175 I HA 0.109 4.278 4.170 -0.001 0.000 0.284 175 I C -0.136 175.978 176.117 -0.005 0.000 1.114 175 I CA 0.379 61.650 61.300 -0.048 0.000 1.418 175 I CB 0.806 38.788 38.000 -0.031 0.000 1.394 175 I HN 0.229 nan 8.210 nan 0.000 0.552 176 M N 6.931 126.545 119.600 0.022 0.000 2.456 176 M HA 0.465 4.945 4.480 -0.001 0.000 0.324 176 M C -0.451 175.884 176.300 0.060 0.000 1.124 176 M CA -0.528 54.782 55.300 0.017 0.000 0.959 176 M CB 1.874 34.459 32.600 -0.025 0.000 1.692 176 M HN 0.523 nan 8.290 nan 0.000 0.444 177 R N 2.422 122.922 120.500 -0.000 0.000 2.534 177 R HA 0.725 5.064 4.340 -0.001 0.000 0.301 177 R C -2.023 174.173 176.300 -0.173 0.000 0.961 177 R CA -0.708 55.301 56.100 -0.153 0.000 0.871 177 R CB 1.636 31.884 30.300 -0.086 0.000 1.170 177 R HN 0.626 nan 8.270 nan 0.000 0.446 178 L N 3.839 124.917 121.223 -0.242 0.000 2.349 178 L HA 0.414 4.753 4.340 -0.001 0.000 0.278 178 L C -1.193 175.562 176.870 -0.191 0.000 0.996 178 L CA -0.226 54.506 54.840 -0.180 0.000 0.825 178 L CB 1.874 43.836 42.059 -0.162 0.000 1.243 178 L HN 0.625 nan 8.230 nan 0.000 0.412 179 D N 5.332 125.644 120.400 -0.147 0.000 2.845 179 D HA 0.305 4.944 4.640 -0.001 0.000 0.235 179 D C -0.941 175.289 176.300 -0.117 0.000 1.158 179 D CA 0.399 54.320 54.000 -0.130 0.000 0.990 179 D CB -0.047 40.692 40.800 -0.101 0.000 1.094 179 D HN 0.332 nan 8.370 nan 0.000 0.486 180 L N 0.129 121.276 121.223 -0.127 0.000 2.476 180 L HA 0.753 5.092 4.340 -0.001 0.000 0.269 180 L C -1.239 175.568 176.870 -0.106 0.000 0.965 180 L CA -0.508 54.262 54.840 -0.116 0.000 0.845 180 L CB 1.448 43.428 42.059 -0.133 0.000 1.259 180 L HN 0.057 nan 8.230 nan 0.000 0.403 181 A N 3.251 126.023 122.820 -0.079 0.000 3.865 181 A HA 0.696 5.015 4.320 -0.001 0.000 0.284 181 A C 0.864 178.437 177.584 -0.018 0.000 1.105 181 A CA 0.014 52.020 52.037 -0.051 0.000 0.605 181 A CB -0.350 18.618 19.000 -0.053 0.000 1.594 181 A HN 1.040 nan 8.150 nan 0.000 0.741 182 G N 0.140 108.942 108.800 0.002 0.000 2.440 182 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 182 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 182 G C 1.464 176.372 174.900 0.012 0.000 1.154 182 G CA 1.575 46.692 45.100 0.029 0.000 0.767 182 G HN 0.986 nan 8.290 nan 0.000 0.552 183 R N 0.401 120.891 120.500 -0.017 0.000 2.096 183 R HA -0.022 4.317 4.340 -0.001 0.000 0.235 183 R C 1.679 177.965 176.300 -0.023 0.000 1.127 183 R CA 1.749 57.831 56.100 -0.031 0.000 0.968 183 R CB -0.648 29.611 30.300 -0.069 0.000 0.861 183 R HN 0.227 nan 8.270 nan 0.000 0.440 184 D N 0.957 121.341 120.400 -0.026 0.000 2.144 184 D HA -0.110 4.530 4.640 -0.001 0.000 0.200 184 D C 1.921 178.239 176.300 0.031 0.000 0.978 184 D CA 0.915 54.905 54.000 -0.016 0.000 0.833 184 D CB 0.039 40.810 40.800 -0.048 0.000 0.961 184 D HN 0.177 nan 8.370 nan 0.000 0.470 185 L N 1.067 122.314 121.223 0.040 0.000 2.056 185 L HA -0.083 4.256 4.340 -0.001 0.000 0.207 185 L C 2.573 179.499 176.870 0.094 0.000 1.078 185 L CA 1.460 56.356 54.840 0.093 0.000 0.749 185 L CB -1.187 40.935 42.059 0.105 0.000 0.901 185 L HN -0.035 nan 8.230 nan 0.000 0.433 186 T N -0.694 113.887 114.554 0.044 0.000 2.708 186 T HA -0.167 4.183 4.350 -0.001 0.000 0.266 186 T C 1.442 176.127 174.700 -0.024 0.000 1.037 186 T CA 1.551 63.647 62.100 -0.007 0.000 1.146 186 T CB -0.198 68.656 68.868 -0.024 0.000 0.865 186 T HN 0.288 nan 8.240 nan 0.000 0.435 187 D N -0.059 120.346 120.400 0.008 0.000 2.144 187 D HA -0.060 4.580 4.640 -0.001 0.000 0.200 187 D C 1.684 178.020 176.300 0.061 0.000 0.978 187 D CA 0.827 54.835 54.000 0.014 0.000 0.833 187 D CB -0.377 40.436 40.800 0.021 0.000 0.961 187 D HN 0.394 nan 8.370 nan 0.000 0.470 188 Y N 1.149 121.424 120.300 -0.042 0.000 2.200 188 Y HA -0.111 4.438 4.550 -0.001 0.000 0.290 188 Y C 2.095 177.968 175.900 -0.045 0.000 1.137 188 Y CA 0.705 58.787 58.100 -0.030 0.000 1.163 188 Y CB -0.522 37.931 38.460 -0.012 0.000 0.988 188 Y HN -0.095 nan 8.280 nan 0.000 0.518 189 L N 0.188 121.343 121.223 -0.113 0.000 2.042 189 L HA -0.280 4.060 4.340 -0.001 0.000 0.210 189 L C 2.267 178.982 176.870 -0.258 0.000 1.076 189 L CA 2.063 56.765 54.840 -0.230 0.000 0.749 189 L CB -0.745 41.221 42.059 -0.155 0.000 0.893 189 L HN 0.317 nan 8.230 nan 0.000 0.432 190 M N -0.879 118.584 119.600 -0.229 0.000 2.080 190 M HA -0.285 4.195 4.480 -0.001 0.000 0.260 190 M C 2.367 178.616 176.300 -0.085 0.000 1.068 190 M CA 2.148 57.308 55.300 -0.233 0.000 1.109 190 M CB -0.578 31.925 32.600 -0.161 0.000 1.342 190 M HN 0.241 nan 8.290 nan 0.000 0.405 191 K N 1.357 121.701 120.400 -0.093 0.000 2.026 191 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 191 K C 1.797 178.326 176.600 -0.118 0.000 1.048 191 K CA 1.758 58.005 56.287 -0.067 0.000 0.929 191 K CB -0.299 32.178 32.500 -0.037 0.000 0.713 191 K HN 0.541 nan 8.250 nan 0.000 0.439 192 I N -1.577 118.826 120.570 -0.280 0.000 2.617 192 I HA -0.133 4.036 4.170 -0.001 0.000 0.256 192 I C 1.840 177.903 176.117 -0.089 0.000 1.167 192 I CA 0.802 61.947 61.300 -0.258 0.000 1.469 192 I CB -0.270 37.449 38.000 -0.467 0.000 1.098 192 I HN 0.043 nan 8.210 nan 0.000 0.436 193 L N 1.159 122.373 121.223 -0.015 0.000 2.093 193 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 193 L C 2.697 179.753 176.870 0.310 0.000 1.085 193 L CA 1.642 56.617 54.840 0.225 0.000 0.755 193 L CB -0.883 41.355 42.059 0.299 0.000 0.904 193 L HN 0.281 nan 8.230 nan 0.000 0.435 194 T N -0.732 113.961 114.554 0.232 0.000 2.746 194 T HA -0.181 4.168 4.350 -0.001 0.000 0.267 194 T C 1.701 176.427 174.700 0.044 0.000 1.039 194 T CA 1.265 63.462 62.100 0.163 0.000 1.142 194 T CB -0.155 68.804 68.868 0.151 0.000 0.866 194 T HN 0.396 nan 8.240 nan 0.000 0.444 195 E N 0.617 120.822 120.200 0.008 0.000 2.160 195 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 195 E C 2.381 178.948 176.600 -0.055 0.000 0.991 195 E CA 0.821 57.203 56.400 -0.031 0.000 0.810 195 E CB -0.117 29.552 29.700 -0.051 0.000 0.742 195 E HN 0.163 nan 8.360 nan 0.000 0.466 196 R N -0.233 120.237 120.500 -0.049 0.000 2.148 196 R HA -0.095 4.245 4.340 -0.001 0.000 0.227 196 R C 1.288 177.446 176.300 -0.237 0.000 1.103 196 R CA 1.664 57.698 56.100 -0.110 0.000 0.983 196 R CB 0.008 30.280 30.300 -0.047 0.000 0.874 196 R HN 0.267 nan 8.270 nan 0.000 0.451 197 G N -3.402 105.256 108.800 -0.236 0.000 2.425 197 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.177 197 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.177 197 G C -0.458 174.251 174.900 -0.319 0.000 0.999 197 G CA -0.206 44.721 45.100 -0.288 0.000 0.723 197 G HN 0.159 nan 8.290 nan 0.000 0.491 198 Y N 1.216 121.479 120.300 -0.060 0.000 2.289 198 Y HA 0.722 5.271 4.550 -0.001 0.000 0.332 198 Y C 0.950 176.697 175.900 -0.255 0.000 1.324 198 Y CA -0.090 57.903 58.100 -0.178 0.000 1.478 198 Y CB 1.295 39.655 38.460 -0.167 0.000 1.378 198 Y HN 0.107 nan 8.280 nan 0.000 0.558 199 S N 0.487 115.989 115.700 -0.331 0.000 2.557 199 S HA 0.660 5.129 4.470 -0.001 0.000 0.291 199 S C -1.718 172.482 174.600 -0.667 0.000 1.116 199 S CA -0.609 57.408 58.200 -0.304 0.000 0.992 199 S CB 0.030 63.131 63.200 -0.165 0.000 1.028 199 S HN 0.391 nan 8.310 nan 0.000 0.484 200 F N 4.555 124.525 119.950 0.033 0.000 2.552 200 F HA 0.402 4.928 4.527 -0.001 0.000 0.369 200 F C 0.716 176.524 175.800 0.013 0.000 1.112 200 F CA -0.572 57.438 58.000 0.016 0.000 1.129 200 F CB 1.199 40.199 39.000 0.000 0.000 1.360 200 F HN 0.399 nan 8.300 nan 0.000 0.473 201 V N -0.672 119.300 119.914 0.095 0.000 2.602 201 V HA -0.010 4.110 4.120 -0.001 0.000 0.235 201 V C 1.440 177.572 176.094 0.063 0.000 1.087 201 V CA 0.924 63.262 62.300 0.063 0.000 1.117 201 V CB -0.389 31.447 31.823 0.022 0.000 0.820 201 V HN 0.673 nan 8.190 nan 0.000 0.490 202 T N -1.133 113.452 114.554 0.052 0.000 2.616 202 T HA -0.052 4.297 4.350 -0.001 0.000 0.327 202 T C 1.147 175.883 174.700 0.061 0.000 1.049 202 T CA 0.907 63.035 62.100 0.047 0.000 1.022 202 T CB 0.376 69.266 68.868 0.037 0.000 1.009 202 T HN 0.268 nan 8.240 nan 0.000 0.535 203 T N 0.662 115.245 114.554 0.048 0.000 2.978 203 T HA 0.200 4.549 4.350 -0.001 0.000 0.262 203 T C 1.946 176.677 174.700 0.052 0.000 1.063 203 T CA 0.711 62.838 62.100 0.046 0.000 1.140 203 T CB -0.651 68.236 68.868 0.032 0.000 0.886 203 T HN 0.825 nan 8.240 nan 0.000 0.470 204 A N 1.053 123.904 122.820 0.053 0.000 2.176 204 A HA 0.072 4.391 4.320 -0.001 0.000 0.214 204 A C 1.500 179.138 177.584 0.090 0.000 1.327 204 A CA 0.668 52.740 52.037 0.059 0.000 1.015 204 A CB -0.553 18.477 19.000 0.050 0.000 0.818 204 A HN 0.554 nan 8.150 nan 0.000 0.500 205 E N -1.482 118.781 120.200 0.105 0.000 2.444 205 E HA 0.079 4.428 4.350 -0.001 0.000 0.203 205 E C 1.994 178.639 176.600 0.074 0.000 0.847 205 E CA -0.123 56.382 56.400 0.176 0.000 1.142 205 E CB -0.011 29.866 29.700 0.295 0.000 1.125 205 E HN 0.501 nan 8.360 nan 0.000 0.521 206 R N 1.775 122.294 120.500 0.031 0.000 2.117 206 R HA -0.209 4.131 4.340 -0.001 0.000 0.243 206 R C 1.685 177.956 176.300 -0.048 0.000 1.143 206 R CA 1.686 57.760 56.100 -0.044 0.000 0.968 206 R CB 0.023 30.316 30.300 -0.012 0.000 0.863 206 R HN 0.167 nan 8.270 nan 0.000 0.444 207 E N 0.044 120.243 120.200 -0.001 0.000 2.077 207 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 207 E C 2.009 178.609 176.600 -0.001 0.000 0.989 207 E CA 1.568 57.973 56.400 0.007 0.000 0.800 207 E CB -0.091 29.627 29.700 0.030 0.000 0.746 207 E HN 0.426 nan 8.360 nan 0.000 0.452 208 I N 0.313 120.890 120.570 0.013 0.000 2.252 208 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 208 I C 2.269 178.298 176.117 -0.146 0.000 1.102 208 I CA 0.604 61.916 61.300 0.019 0.000 1.385 208 I CB -0.058 38.016 38.000 0.123 0.000 1.064 208 I HN -0.013 nan 8.210 nan 0.000 0.414 209 V N 0.760 120.519 119.914 -0.258 0.000 2.343 209 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 209 V C 2.617 178.567 176.094 -0.240 0.000 1.051 209 V CA 1.861 63.919 62.300 -0.403 0.000 1.036 209 V CB -0.759 30.734 31.823 -0.549 0.000 0.654 209 V HN 0.404 nan 8.190 nan 0.000 0.451 210 R N 0.148 120.562 120.500 -0.143 0.000 2.091 210 R HA -0.251 4.088 4.340 -0.001 0.000 0.238 210 R C 2.104 178.363 176.300 -0.068 0.000 1.136 210 R CA 2.361 58.412 56.100 -0.081 0.000 0.959 210 R CB -0.418 29.857 30.300 -0.041 0.000 0.856 210 R HN 0.610 nan 8.270 nan 0.000 0.437 211 D N -0.172 120.194 120.400 -0.057 0.000 2.117 211 D HA -0.130 4.509 4.640 -0.001 0.000 0.197 211 D C 1.846 178.106 176.300 -0.067 0.000 0.987 211 D CA 1.366 55.362 54.000 -0.006 0.000 0.829 211 D CB 0.031 40.889 40.800 0.097 0.000 0.961 211 D HN 0.295 nan 8.370 nan 0.000 0.460 212 I N 0.260 120.655 120.570 -0.291 0.000 2.179 212 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 212 I C 2.486 178.511 176.117 -0.152 0.000 1.088 212 I CA 1.019 62.061 61.300 -0.430 0.000 1.357 212 I CB -0.314 37.307 38.000 -0.633 0.000 1.051 212 I HN 0.042 nan 8.210 nan 0.000 0.409 213 K N 1.206 121.540 120.400 -0.110 0.000 2.044 213 K HA -0.250 4.069 4.320 -0.001 0.000 0.210 213 K C 1.878 178.506 176.600 0.046 0.000 1.049 213 K CA 1.961 58.256 56.287 0.013 0.000 0.927 213 K CB -0.069 32.445 32.500 0.023 0.000 0.713 213 K HN 0.380 nan 8.250 nan 0.000 0.443 214 E N -0.435 119.755 120.200 -0.017 0.000 2.358 214 E HA -0.099 4.250 4.350 -0.001 0.000 0.195 214 E C 1.634 178.229 176.600 -0.008 0.000 1.010 214 E CA 0.737 57.104 56.400 -0.055 0.000 0.856 214 E CB 0.289 29.954 29.700 -0.058 0.000 0.795 214 E HN 0.278 nan 8.360 nan 0.000 0.504 215 K N -0.341 120.085 120.400 0.043 0.000 2.350 215 K HA 0.196 4.515 4.320 -0.001 0.000 0.196 215 K C 1.562 178.232 176.600 0.116 0.000 1.084 215 K CA 0.215 56.554 56.287 0.086 0.000 0.967 215 K CB 0.728 33.318 32.500 0.150 0.000 0.950 215 K HN 0.024 nan 8.250 nan 0.000 0.512 216 L N -0.022 121.276 121.223 0.124 0.000 2.878 216 L HA 0.226 4.565 4.340 -0.001 0.000 0.253 216 L C 0.426 177.446 176.870 0.250 0.000 1.135 216 L CA -0.299 54.639 54.840 0.164 0.000 0.943 216 L CB 0.921 43.057 42.059 0.129 0.000 1.307 216 L HN 0.057 nan 8.230 nan 0.000 0.545 217 C N 0.572 120.028 119.300 0.259 0.000 2.520 217 C HA 0.475 4.935 4.460 -0.001 0.000 0.376 217 C C -0.033 175.263 174.990 0.510 0.000 1.268 217 C CA -0.334 58.886 59.018 0.336 0.000 2.414 217 C CB 0.208 28.160 27.740 0.353 0.000 2.521 217 C HN 0.408 nan 8.230 nan 0.000 0.618 218 Y N -1.754 118.715 120.300 0.283 0.000 2.677 218 Y HA 0.664 5.213 4.550 -0.002 0.000 0.334 218 Y C -1.323 174.697 175.900 0.200 0.000 1.196 218 Y CA -1.302 56.957 58.100 0.265 0.000 1.059 218 Y CB 0.389 38.964 38.460 0.193 0.000 1.315 218 Y HN 0.269 nan 8.280 nan 0.000 0.455 219 V N 2.739 122.802 119.914 0.248 0.000 2.370 219 V HA 0.716 4.835 4.120 -0.001 0.000 0.279 219 V C 0.433 176.592 176.094 0.109 0.000 1.029 219 V CA -0.328 62.020 62.300 0.080 0.000 0.870 219 V CB 0.760 32.652 31.823 0.115 0.000 0.984 219 V HN 1.018 nan 8.190 nan 0.000 0.451 220 A N 4.230 127.042 122.820 -0.013 0.000 2.440 220 A HA 0.376 4.695 4.320 -0.001 0.000 0.251 220 A C 0.957 178.498 177.584 -0.072 0.000 1.089 220 A CA -0.240 51.772 52.037 -0.041 0.000 0.779 220 A CB 0.264 19.139 19.000 -0.209 0.000 1.022 220 A HN 0.866 nan 8.150 nan 0.000 0.492 221 L N 0.970 122.159 121.223 -0.057 0.000 2.093 221 L HA 0.011 4.351 4.340 -0.001 0.000 0.208 221 L C 0.443 177.245 176.870 -0.114 0.000 1.085 221 L CA 2.068 56.852 54.840 -0.094 0.000 0.755 221 L CB -0.091 41.931 42.059 -0.061 0.000 0.904 221 L HN 0.756 nan 8.230 nan 0.000 0.435 222 D N -1.742 118.600 120.400 -0.096 0.000 2.421 222 D HA 0.013 4.653 4.640 -0.001 0.000 0.254 222 D C 0.620 176.887 176.300 -0.055 0.000 1.238 222 D CA -0.452 53.505 54.000 -0.071 0.000 0.919 222 D CB 0.709 41.466 40.800 -0.072 0.000 1.152 222 D HN 0.080 nan 8.370 nan 0.000 0.552 223 F N 3.775 123.650 119.950 -0.124 0.000 2.134 223 F HA -0.105 4.421 4.527 -0.000 0.000 0.299 223 F C 1.762 177.569 175.800 0.012 0.000 1.097 223 F CA 1.446 59.415 58.000 -0.051 0.000 1.264 223 F CB 0.458 39.473 39.000 0.025 0.000 1.001 223 F HN 0.316 nan 8.300 nan 0.000 0.479 224 E N 0.137 120.324 120.200 -0.022 0.000 2.107 224 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 224 E C 1.866 178.376 176.600 -0.149 0.000 0.982 224 E CA 0.931 57.268 56.400 -0.106 0.000 0.809 224 E CB -0.634 29.089 29.700 0.039 0.000 0.756 224 E HN 0.409 nan 8.360 nan 0.000 0.459 225 N N 1.119 119.746 118.700 -0.122 0.000 2.166 225 N HA -0.159 4.581 4.740 -0.001 0.000 0.186 225 N C 1.705 177.105 175.510 -0.184 0.000 1.019 225 N CA 1.054 54.030 53.050 -0.122 0.000 0.856 225 N CB -0.101 38.328 38.487 -0.097 0.000 0.993 225 N HN 0.082 nan 8.380 nan 0.000 0.426 226 E N -0.350 119.665 120.200 -0.308 0.000 2.110 226 E HA -0.058 4.291 4.350 -0.001 0.000 0.193 226 E C 1.713 178.120 176.600 -0.323 0.000 0.988 226 E CA 0.945 57.044 56.400 -0.502 0.000 0.804 226 E CB -0.023 29.045 29.700 -1.053 0.000 0.745 226 E HN 0.228 nan 8.360 nan 0.000 0.458 227 M N -0.249 119.200 119.600 -0.252 0.000 2.117 227 M HA -0.072 4.408 4.480 -0.001 0.000 0.262 227 M C 2.290 178.575 176.300 -0.026 0.000 1.065 227 M CA 1.553 56.825 55.300 -0.047 0.000 1.114 227 M CB -1.096 31.363 32.600 -0.235 0.000 1.361 227 M HN 0.242 nan 8.290 nan 0.000 0.408 228 A N -0.187 122.591 122.820 -0.071 0.000 1.902 228 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 228 A C 2.303 179.872 177.584 -0.024 0.000 1.181 228 A CA 2.224 54.236 52.037 -0.041 0.000 0.623 228 A CB -1.118 17.853 19.000 -0.048 0.000 0.818 228 A HN 0.469 nan 8.150 nan 0.000 0.443 229 T N 0.482 115.012 114.554 -0.040 0.000 2.684 229 T HA -0.086 4.264 4.350 -0.001 0.000 0.267 229 T C 2.193 176.909 174.700 0.026 0.000 1.036 229 T CA 1.741 63.828 62.100 -0.020 0.000 1.148 229 T CB -0.500 68.338 68.868 -0.050 0.000 0.863 229 T HN 0.608 nan 8.240 nan 0.000 0.436 230 A N 1.111 123.975 122.820 0.074 0.000 2.019 230 A HA 0.168 4.488 4.320 -0.001 0.000 0.219 230 A C 2.512 180.138 177.584 0.069 0.000 1.164 230 A CA 1.760 53.874 52.037 0.127 0.000 0.644 230 A CB -0.800 18.349 19.000 0.248 0.000 0.805 230 A HN 0.525 nan 8.150 nan 0.000 0.449 231 A N -0.178 122.667 122.820 0.040 0.000 2.021 231 A HA 0.089 4.408 4.320 -0.001 0.000 0.216 231 A C 2.310 179.902 177.584 0.014 0.000 1.163 231 A CA 1.659 53.708 52.037 0.020 0.000 0.676 231 A CB -0.507 18.497 19.000 0.006 0.000 0.818 231 A HN 0.890 nan 8.150 nan 0.000 0.453 232 S N -0.782 114.925 115.700 0.012 0.000 2.524 232 S HA 0.237 4.706 4.470 -0.001 0.000 0.216 232 S C 0.701 175.308 174.600 0.011 0.000 0.987 232 S CA 0.569 58.773 58.200 0.007 0.000 0.909 232 S CB -0.385 62.814 63.200 -0.000 0.000 0.781 232 S HN 0.989 nan 8.310 nan 0.000 0.521 233 S N 0.527 116.239 115.700 0.020 0.000 2.656 233 S HA 0.559 5.028 4.470 -0.001 0.000 0.273 233 S C 0.041 174.662 174.600 0.035 0.000 1.168 233 S CA -0.090 58.123 58.200 0.022 0.000 0.817 233 S CB 1.074 64.284 63.200 0.017 0.000 1.146 233 S HN 0.424 nan 8.310 nan 0.000 0.475 234 S N -0.290 115.430 115.700 0.034 0.000 2.597 234 S HA 0.218 4.688 4.470 -0.001 0.000 0.224 234 S C 1.027 175.658 174.600 0.051 0.000 0.955 234 S CA 0.102 58.330 58.200 0.046 0.000 0.933 234 S CB -0.394 62.829 63.200 0.039 0.000 0.788 234 S HN 0.550 nan 8.310 nan 0.000 0.488 235 S N 1.797 117.524 115.700 0.044 0.000 2.447 235 S HA 0.193 4.662 4.470 -0.001 0.000 0.233 235 S C 1.293 175.924 174.600 0.053 0.000 1.006 235 S CA 0.758 58.980 58.200 0.036 0.000 0.957 235 S CB -0.334 62.877 63.200 0.019 0.000 0.773 235 S HN 0.589 nan 8.310 nan 0.000 0.507 236 L N 0.766 122.045 121.223 0.093 0.000 2.607 236 L HA 0.254 4.594 4.340 -0.001 0.000 0.228 236 L C 0.340 177.312 176.870 0.170 0.000 1.123 236 L CA 0.070 55.000 54.840 0.150 0.000 0.890 236 L CB -0.073 42.138 42.059 0.253 0.000 1.103 236 L HN 0.165 nan 8.230 nan 0.000 0.468 237 E N 1.094 121.367 120.200 0.122 0.000 2.383 237 E HA 0.234 4.583 4.350 -0.001 0.000 0.264 237 E C -0.410 176.254 176.600 0.107 0.000 1.050 237 E CA 0.092 56.562 56.400 0.117 0.000 0.896 237 E CB 0.969 30.725 29.700 0.093 0.000 0.982 237 E HN -0.129 nan 8.360 nan 0.000 0.424 238 K N 0.591 121.061 120.400 0.116 0.000 2.426 238 K HA 0.387 4.706 4.320 -0.001 0.000 0.251 238 K C -1.197 175.471 176.600 0.114 0.000 0.941 238 K CA -0.518 55.835 56.287 0.109 0.000 0.808 238 K CB 2.178 34.755 32.500 0.128 0.000 1.265 238 K HN 0.298 nan 8.250 nan 0.000 0.432 239 S N 1.394 117.156 115.700 0.103 0.000 2.617 239 S HA 0.505 4.974 4.470 -0.001 0.000 0.283 239 S C -1.499 173.194 174.600 0.155 0.000 1.189 239 S CA -0.491 57.774 58.200 0.108 0.000 1.036 239 S CB 0.560 63.800 63.200 0.067 0.000 1.014 239 S HN 0.474 nan 8.310 nan 0.000 0.522 240 Y N 1.499 121.802 120.300 0.006 0.000 2.361 240 Y HA 0.322 4.871 4.550 -0.002 0.000 0.328 240 Y C -0.612 175.284 175.900 -0.007 0.000 1.044 240 Y CA -0.522 57.577 58.100 -0.001 0.000 1.085 240 Y CB 1.039 39.492 38.460 -0.011 0.000 1.194 240 Y HN 0.671 nan 8.280 nan 0.000 0.438 241 E N 7.072 127.034 120.200 -0.397 0.000 2.167 241 E HA 0.335 4.684 4.350 -0.001 0.000 0.284 241 E C -0.985 175.424 176.600 -0.318 0.000 1.016 241 E CA -0.383 55.865 56.400 -0.253 0.000 0.817 241 E CB 0.699 30.277 29.700 -0.203 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.955 127.148 121.223 -0.050 0.000 2.466 242 L HA 0.175 4.514 4.340 -0.001 0.000 0.257 242 L C -1.264 175.606 176.870 -0.001 0.000 1.189 242 L CA -1.668 53.207 54.840 0.058 0.000 0.813 242 L CB 0.129 42.255 42.059 0.112 0.000 1.118 242 L HN 0.530 nan 8.230 nan 0.000 0.471 243 P HA -0.231 nan 4.420 nan 0.000 0.216 243 P C 0.735 178.039 177.300 0.006 0.000 1.154 243 P CA 1.596 64.707 63.100 0.018 0.000 0.865 243 P CB -0.139 31.586 31.700 0.042 0.000 0.789 244 D N -1.858 118.550 120.400 0.014 0.000 2.348 244 D HA 0.013 4.652 4.640 -0.001 0.000 0.216 244 D C 1.522 177.821 176.300 -0.001 0.000 0.970 244 D CA 1.285 55.289 54.000 0.007 0.000 0.889 244 D CB -0.826 39.981 40.800 0.011 0.000 0.912 244 D HN 0.333 nan 8.370 nan 0.000 0.524 245 G N -0.100 108.695 108.800 -0.009 0.000 2.238 245 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.217 245 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.217 245 G C 0.131 175.024 174.900 -0.011 0.000 0.996 245 G CA 0.087 45.176 45.100 -0.018 0.000 0.632 245 G HN 0.749 nan 8.290 nan 0.000 0.503 246 Q N 0.858 120.659 119.800 0.002 0.000 2.337 246 Q HA 0.574 4.913 4.340 -0.001 0.000 0.270 246 Q C -0.291 175.720 176.000 0.018 0.000 1.002 246 Q CA -0.351 55.461 55.803 0.013 0.000 0.888 246 Q CB 1.753 30.504 28.738 0.022 0.000 1.222 246 Q HN 0.291 nan 8.270 nan 0.000 0.400 247 V N 5.658 125.587 119.914 0.024 0.000 2.439 247 V HA 0.404 4.524 4.120 -0.001 0.000 0.282 247 V C 0.336 176.469 176.094 0.065 0.000 1.039 247 V CA -0.634 61.686 62.300 0.033 0.000 0.913 247 V CB 0.720 32.557 31.823 0.023 0.000 0.983 247 V HN 0.835 nan 8.190 nan 0.000 0.460 248 I N 1.554 122.169 120.570 0.076 0.000 2.863 248 I HA 0.783 4.952 4.170 -0.001 0.000 0.311 248 I C -0.223 175.950 176.117 0.093 0.000 1.026 248 I CA -0.399 60.940 61.300 0.065 0.000 1.077 248 I CB 2.468 40.371 38.000 -0.162 0.000 1.262 248 I HN 0.412 nan 8.210 nan 0.000 0.461 249 T N 4.788 119.430 114.554 0.146 0.000 2.807 249 T HA 0.636 4.985 4.350 -0.001 0.000 0.279 249 T C -0.375 174.420 174.700 0.158 0.000 0.993 249 T CA -0.371 61.815 62.100 0.143 0.000 0.970 249 T CB 1.353 70.304 68.868 0.139 0.000 0.950 249 T HN 0.631 nan 8.240 nan 0.000 0.441 250 I N 0.129 120.769 120.570 0.116 0.000 2.509 250 I HA 0.920 5.090 4.170 -0.001 0.000 0.293 250 I C 0.328 176.507 176.117 0.104 0.000 1.020 250 I CA -0.564 60.798 61.300 0.104 0.000 1.088 250 I CB 1.794 39.819 38.000 0.040 0.000 1.267 250 I HN 0.663 nan 8.210 nan 0.000 0.430 251 G N 4.048 112.896 108.800 0.081 0.000 3.157 251 G HA2 0.066 4.026 3.960 -0.001 0.000 0.206 251 G HA3 0.066 4.026 3.960 -0.001 0.000 0.206 251 G C 0.582 175.492 174.900 0.017 0.000 1.903 251 G CA 0.326 45.477 45.100 0.086 0.000 0.771 251 G HN 0.760 nan 8.290 nan 0.000 0.750 252 N N 1.017 119.661 118.700 -0.093 0.000 2.520 252 N HA -0.029 4.710 4.740 -0.001 0.000 0.185 252 N C 1.393 176.500 175.510 -0.671 0.000 1.068 252 N CA 1.421 54.166 53.050 -0.508 0.000 0.911 252 N CB -0.240 38.004 38.487 -0.404 0.000 0.961 252 N HN 0.431 nan 8.380 nan 0.000 0.446 253 E N 0.650 120.669 120.200 -0.303 0.000 2.209 253 E HA -0.069 4.280 4.350 -0.001 0.000 0.196 253 E C 1.830 178.293 176.600 -0.229 0.000 0.993 253 E CA 0.804 57.054 56.400 -0.250 0.000 0.819 253 E CB -0.135 29.481 29.700 -0.140 0.000 0.745 253 E HN 0.463 nan 8.360 nan 0.000 0.477 254 R N -0.311 120.090 120.500 -0.164 0.000 2.091 254 R HA -0.148 4.192 4.340 -0.001 0.000 0.238 254 R C 1.884 178.096 176.300 -0.147 0.000 1.136 254 R CA 1.804 57.892 56.100 -0.020 0.000 0.959 254 R CB -0.349 30.098 30.300 0.246 0.000 0.856 254 R HN 0.409 nan 8.270 nan 0.000 0.437 255 F N -1.765 118.014 119.950 -0.285 0.000 2.717 255 F HA 0.364 4.890 4.527 -0.002 0.000 0.297 255 F C 1.748 177.558 175.800 0.016 0.000 1.113 255 F CA -0.548 57.226 58.000 -0.376 0.000 1.319 255 F CB -0.078 38.504 39.000 -0.696 0.000 1.097 255 F HN -0.325 nan 8.300 nan 0.000 0.595 256 R N 0.270 120.620 120.500 -0.250 0.000 2.092 256 R HA -0.104 4.235 4.340 -0.001 0.000 0.231 256 R C 2.389 178.847 176.300 0.262 0.000 1.119 256 R CA 1.399 57.605 56.100 0.177 0.000 0.970 256 R CB -0.969 29.354 30.300 0.039 0.000 0.864 256 R HN 0.589 nan 8.270 nan 0.000 0.440 257 C N 1.690 121.045 119.300 0.091 0.000 2.442 257 C HA 0.008 4.467 4.460 -0.001 0.000 0.279 257 C C -0.516 174.491 174.990 0.029 0.000 1.237 257 C CA 0.752 59.867 59.018 0.161 0.000 1.722 257 C CB -0.955 26.806 27.740 0.034 0.000 2.056 257 C HN 0.297 nan 8.230 nan 0.000 0.469 258 P HA -0.007 nan 4.420 nan 0.000 0.236 258 P C 1.117 178.314 177.300 -0.170 0.000 1.177 258 P CA 1.352 64.207 63.100 -0.408 0.000 0.773 258 P CB -0.292 30.790 31.700 -1.031 0.000 0.878 259 E N 0.739 120.889 120.200 -0.083 0.000 2.187 259 E HA -0.166 4.184 4.350 -0.001 0.000 0.199 259 E C 1.635 177.989 176.600 -0.411 0.000 1.004 259 E CA 1.788 58.070 56.400 -0.197 0.000 0.813 259 E CB -1.305 28.177 29.700 -0.364 0.000 0.736 259 E HN 0.111 nan 8.360 nan 0.000 0.468 260 T N 0.620 114.958 114.554 -0.361 0.000 2.803 260 T HA -0.155 4.195 4.350 -0.001 0.000 0.269 260 T C 1.700 176.188 174.700 -0.353 0.000 1.052 260 T CA 1.290 63.126 62.100 -0.440 0.000 1.136 260 T CB -0.232 68.458 68.868 -0.296 0.000 0.864 260 T HN 0.183 nan 8.240 nan 0.000 0.467 261 L N -0.534 120.513 121.223 -0.295 0.000 2.083 261 L HA -0.047 4.292 4.340 -0.001 0.000 0.209 261 L C 2.057 178.622 176.870 -0.507 0.000 1.083 261 L CA 1.434 56.039 54.840 -0.392 0.000 0.752 261 L CB -0.521 41.255 42.059 -0.471 0.000 0.899 261 L HN 0.264 nan 8.230 nan 0.000 0.433 262 F N -0.972 118.835 119.950 -0.238 0.000 2.569 262 F HA 0.049 4.575 4.527 -0.001 0.000 0.295 262 F C 1.119 176.788 175.800 -0.219 0.000 1.115 262 F CA 0.329 58.222 58.000 -0.178 0.000 1.450 262 F CB 0.172 38.972 39.000 -0.333 0.000 1.107 262 F HN 0.022 nan 8.300 nan 0.000 0.563 263 Q N 0.343 119.951 119.800 -0.320 0.000 3.064 263 Q HA 0.196 4.535 4.340 -0.001 0.000 0.258 263 Q C -2.152 173.582 176.000 -0.444 0.000 0.972 263 Q CA -1.542 53.989 55.803 -0.453 0.000 0.761 263 Q CB 1.237 29.440 28.738 -0.891 0.000 1.281 263 Q HN 0.029 nan 8.270 nan 0.000 0.455 264 P HA -0.176 nan 4.420 nan 0.000 0.228 264 P C 1.359 178.579 177.300 -0.132 0.000 1.151 264 P CA 1.119 64.097 63.100 -0.204 0.000 0.770 264 P CB 0.241 31.850 31.700 -0.152 0.000 0.786 265 S N -1.817 113.838 115.700 -0.075 0.000 2.442 265 S HA -0.175 4.294 4.470 -0.001 0.000 0.236 265 S C 1.682 176.351 174.600 0.116 0.000 1.007 265 S CA 0.846 59.059 58.200 0.021 0.000 0.965 265 S CB -1.522 61.712 63.200 0.057 0.000 0.773 265 S HN -0.044 nan 8.310 nan 0.000 0.504 266 F N 2.583 122.407 119.950 -0.211 0.000 2.269 266 F HA 0.147 4.673 4.527 -0.001 0.000 0.301 266 F C 1.824 177.373 175.800 -0.419 0.000 1.082 266 F CA 0.042 57.862 58.000 -0.300 0.000 1.360 266 F CB -0.548 38.179 39.000 -0.456 0.000 1.041 266 F HN 0.422 nan 8.300 nan 0.000 0.512 267 I N -3.431 117.021 120.570 -0.196 0.000 3.816 267 I HA 0.527 4.697 4.170 -0.001 0.000 0.334 267 I C 1.221 177.291 176.117 -0.078 0.000 1.551 267 I CA 0.352 61.541 61.300 -0.186 0.000 1.153 267 I CB -0.208 37.652 38.000 -0.233 0.000 1.197 267 I HN 0.115 nan 8.210 nan 0.000 0.439 268 G N 2.069 110.844 108.800 -0.043 0.000 2.160 268 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.251 268 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.251 268 G C 0.015 174.894 174.900 -0.034 0.000 1.008 268 G CA 0.566 45.652 45.100 -0.024 0.000 0.724 268 G HN 0.604 nan 8.290 nan 0.000 0.514 269 M N 0.116 119.685 119.600 -0.052 0.000 2.209 269 M HA 0.506 4.985 4.480 -0.001 0.000 0.355 269 M C 0.996 177.266 176.300 -0.049 0.000 1.171 269 M CA -0.413 54.853 55.300 -0.057 0.000 1.069 269 M CB 0.698 33.250 32.600 -0.081 0.000 1.622 269 M HN 0.136 nan 8.290 nan 0.000 0.459 270 E N 1.801 121.977 120.200 -0.040 0.000 2.445 270 E HA 0.035 4.384 4.350 -0.001 0.000 0.189 270 E C 0.061 176.637 176.600 -0.041 0.000 1.069 270 E CA -0.257 56.123 56.400 -0.032 0.000 0.871 270 E CB 0.337 30.024 29.700 -0.022 0.000 0.991 270 E HN 0.627 nan 8.360 nan 0.000 0.481 271 S N 0.486 116.153 115.700 -0.056 0.000 2.617 271 S HA 0.458 4.928 4.470 -0.001 0.000 0.269 271 S C 0.251 174.807 174.600 -0.074 0.000 1.292 271 S CA -0.630 57.531 58.200 -0.066 0.000 1.010 271 S CB 1.046 64.197 63.200 -0.080 0.000 0.944 271 S HN 0.188 nan 8.310 nan 0.000 0.536 272 A N 2.921 125.694 122.820 -0.078 0.000 2.520 272 A HA 0.518 4.838 4.320 -0.001 0.000 0.235 272 A C 0.999 178.508 177.584 -0.125 0.000 1.065 272 A CA 0.138 52.113 52.037 -0.103 0.000 0.764 272 A CB -0.764 18.169 19.000 -0.111 0.000 1.002 272 A HN 1.196 nan 8.150 nan 0.000 0.502 273 G N 0.067 108.792 108.800 -0.125 0.000 2.651 273 G HA2 0.367 4.326 3.960 -0.001 0.000 0.260 273 G HA3 0.367 4.326 3.960 -0.001 0.000 0.260 273 G C 1.036 175.849 174.900 -0.145 0.000 1.216 273 G CA -0.014 45.033 45.100 -0.089 0.000 0.913 273 G HN 1.193 nan 8.290 nan 0.000 0.535 274 I N -1.762 118.698 120.570 -0.183 0.000 2.493 274 I HA -0.138 4.031 4.170 -0.001 0.000 0.254 274 I C 2.250 178.345 176.117 -0.035 0.000 1.160 274 I CA 1.550 62.736 61.300 -0.191 0.000 1.445 274 I CB -0.577 37.217 38.000 -0.344 0.000 1.086 274 I HN 0.612 nan 8.210 nan 0.000 0.433 275 H N 1.505 120.540 119.070 -0.058 0.000 2.389 275 H HA -0.115 4.440 4.556 -0.001 0.000 0.299 275 H C 1.840 177.230 175.328 0.103 0.000 1.081 275 H CA 1.800 57.912 56.048 0.106 0.000 1.345 275 H CB -0.773 29.131 29.762 0.236 0.000 1.393 275 H HN 0.619 nan 8.280 nan 0.000 0.520 276 E N 1.446 121.323 120.200 -0.538 0.000 2.158 276 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 276 E C 2.027 178.581 176.600 -0.075 0.000 0.982 276 E CA 1.553 57.774 56.400 -0.298 0.000 0.823 276 E CB 0.135 29.587 29.700 -0.414 0.000 0.766 276 E HN 0.610 nan 8.360 nan 0.000 0.468 277 T N -2.248 112.245 114.554 -0.102 0.000 2.904 277 T HA -0.060 4.289 4.350 -0.001 0.000 0.267 277 T C 1.924 176.610 174.700 -0.025 0.000 1.059 277 T CA 1.377 63.441 62.100 -0.059 0.000 1.137 277 T CB -0.496 68.326 68.868 -0.077 0.000 0.879 277 T HN -0.010 nan 8.240 nan 0.000 0.467 278 T N 0.988 115.547 114.554 0.008 0.000 2.674 278 T HA -0.078 4.271 4.350 -0.001 0.000 0.265 278 T C 1.455 176.185 174.700 0.050 0.000 1.039 278 T CA 1.559 63.679 62.100 0.034 0.000 1.150 278 T CB -0.653 68.265 68.868 0.084 0.000 0.864 278 T HN 0.509 nan 8.240 nan 0.000 0.427 279 Y N 2.367 122.662 120.300 -0.009 0.000 2.128 279 Y HA -0.174 4.376 4.550 -0.001 0.000 0.284 279 Y C 2.103 177.986 175.900 -0.028 0.000 1.154 279 Y CA 1.401 59.509 58.100 0.012 0.000 1.149 279 Y CB -0.843 37.645 38.460 0.047 0.000 0.976 279 Y HN 0.290 nan 8.280 nan 0.000 0.505 280 N N -1.012 117.639 118.700 -0.082 0.000 2.104 280 N HA -0.234 4.505 4.740 -0.001 0.000 0.190 280 N C 2.081 177.475 175.510 -0.195 0.000 1.024 280 N CA 1.200 54.145 53.050 -0.174 0.000 0.853 280 N CB -0.363 38.089 38.487 -0.058 0.000 1.008 280 N HN 0.289 nan 8.380 nan 0.000 0.424 281 S N 0.924 116.536 115.700 -0.147 0.000 2.356 281 S HA -0.051 4.418 4.470 -0.001 0.000 0.223 281 S C 1.899 176.379 174.600 -0.199 0.000 1.032 281 S CA 0.807 58.917 58.200 -0.150 0.000 1.005 281 S CB -0.212 62.923 63.200 -0.108 0.000 0.867 281 S HN 0.209 nan 8.310 nan 0.000 0.449 282 I N 1.336 121.757 120.570 -0.247 0.000 2.226 282 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 282 I C 2.277 178.218 176.117 -0.294 0.000 1.100 282 I CA 1.057 62.167 61.300 -0.316 0.000 1.374 282 I CB -0.253 37.446 38.000 -0.501 0.000 1.057 282 I HN 0.351 nan 8.210 nan 0.000 0.413 283 M N 0.102 119.485 119.600 -0.362 0.000 2.476 283 M HA -0.124 4.355 4.480 -0.001 0.000 0.262 283 M C 1.930 178.131 176.300 -0.166 0.000 1.079 283 M CA 1.430 56.549 55.300 -0.302 0.000 1.104 283 M CB -0.923 31.407 32.600 -0.450 0.000 1.409 283 M HN 0.178 nan 8.290 nan 0.000 0.467 284 K N -0.639 119.676 120.400 -0.142 0.000 2.432 284 K HA 0.020 4.340 4.320 -0.001 0.000 0.196 284 K C 0.496 177.109 176.600 0.021 0.000 1.038 284 K CA 0.091 56.347 56.287 -0.051 0.000 0.986 284 K CB 0.051 32.509 32.500 -0.069 0.000 0.782 284 K HN 0.289 nan 8.250 nan 0.000 0.485 285 C N 2.102 121.373 119.300 -0.048 0.000 2.398 285 C HA 0.191 4.651 4.460 -0.001 0.000 0.364 285 C C 0.229 175.200 174.990 -0.032 0.000 1.219 285 C CA -1.349 57.664 59.018 -0.008 0.000 2.312 285 C CB 0.499 28.189 27.740 -0.083 0.000 2.428 285 C HN 0.380 nan 8.230 nan 0.000 0.564 286 D N 1.057 121.433 120.400 -0.041 0.000 2.629 286 D HA -0.064 4.575 4.640 -0.001 0.000 0.228 286 D C 1.024 177.281 176.300 -0.072 0.000 1.127 286 D CA 0.463 54.419 54.000 -0.074 0.000 0.855 286 D CB 0.312 41.037 40.800 -0.125 0.000 1.180 286 D HN 0.551 nan 8.370 nan 0.000 0.484 287 I N 1.527 122.069 120.570 -0.047 0.000 2.335 287 I HA -0.322 3.848 4.170 -0.001 0.000 0.251 287 I C 0.783 176.888 176.117 -0.020 0.000 1.129 287 I CA 1.489 62.776 61.300 -0.022 0.000 1.402 287 I CB 0.131 38.129 38.000 -0.003 0.000 1.069 287 I HN 0.277 nan 8.210 nan 0.000 0.424 288 D N 0.817 121.191 120.400 -0.044 0.000 2.348 288 D HA -0.128 4.511 4.640 -0.001 0.000 0.216 288 D C 1.825 178.096 176.300 -0.048 0.000 0.970 288 D CA 1.235 55.213 54.000 -0.037 0.000 0.889 288 D CB -0.217 40.554 40.800 -0.048 0.000 0.912 288 D HN 0.663 nan 8.370 nan 0.000 0.524 289 I N -2.809 117.706 120.570 -0.092 0.000 3.956 289 I HA 0.234 4.404 4.170 -0.001 0.000 0.333 289 I C 1.638 177.741 176.117 -0.023 0.000 1.302 289 I CA -0.276 60.978 61.300 -0.077 0.000 1.122 289 I CB 0.292 38.165 38.000 -0.212 0.000 1.013 289 I HN -0.249 nan 8.210 nan 0.000 0.405 290 R N 1.822 122.311 120.500 -0.019 0.000 2.092 290 R HA -0.116 4.223 4.340 -0.001 0.000 0.231 290 R C 2.207 178.576 176.300 0.115 0.000 1.119 290 R CA 1.566 57.650 56.100 -0.027 0.000 0.970 290 R CB -0.309 29.998 30.300 0.011 0.000 0.864 290 R HN 0.407 nan 8.270 nan 0.000 0.440 291 K N 0.955 121.457 120.400 0.170 0.000 2.074 291 K HA -0.200 4.120 4.320 -0.001 0.000 0.209 291 K C 1.224 177.926 176.600 0.170 0.000 1.048 291 K CA 2.010 58.421 56.287 0.207 0.000 0.926 291 K CB 0.015 32.589 32.500 0.124 0.000 0.713 291 K HN 0.102 nan 8.250 nan 0.000 0.444 292 D N 0.611 121.078 120.400 0.112 0.000 2.183 292 D HA -0.112 4.528 4.640 -0.001 0.000 0.203 292 D C 2.023 178.374 176.300 0.084 0.000 0.969 292 D CA 0.831 54.892 54.000 0.101 0.000 0.842 292 D CB 0.027 40.892 40.800 0.109 0.000 0.957 292 D HN 0.282 nan 8.370 nan 0.000 0.484 293 L N -0.231 121.013 121.223 0.035 0.000 2.027 293 L HA -0.176 4.164 4.340 -0.001 0.000 0.206 293 L C 2.436 179.307 176.870 0.002 0.000 1.074 293 L CA 0.964 55.788 54.840 -0.026 0.000 0.745 293 L CB -0.581 41.390 42.059 -0.147 0.000 0.898 293 L HN 0.010 nan 8.230 nan 0.000 0.433 294 Y N 0.237 120.570 120.300 0.054 0.000 2.274 294 Y HA -0.176 4.373 4.550 -0.001 0.000 0.290 294 Y C 2.503 178.436 175.900 0.056 0.000 1.145 294 Y CA 1.064 59.201 58.100 0.061 0.000 1.203 294 Y CB -0.524 37.975 38.460 0.064 0.000 0.984 294 Y HN 0.130 nan 8.280 nan 0.000 0.533 295 A N -0.843 122.102 122.820 0.208 0.000 2.251 295 A HA 0.078 4.398 4.320 -0.001 0.000 0.209 295 A C 0.633 178.277 177.584 0.099 0.000 1.187 295 A CA 0.349 52.466 52.037 0.133 0.000 0.823 295 A CB -0.222 18.842 19.000 0.108 0.000 0.846 295 A HN 0.360 nan 8.150 nan 0.000 0.486 296 N N 0.591 119.347 118.700 0.094 0.000 2.664 296 N HA 0.048 4.787 4.740 -0.001 0.000 0.287 296 N C -1.301 174.247 175.510 0.062 0.000 1.869 296 N CA -0.137 52.954 53.050 0.069 0.000 0.832 296 N CB 0.287 38.810 38.487 0.060 0.000 1.293 296 N HN 0.503 nan 8.380 nan 0.000 0.498 297 N N 1.151 119.895 118.700 0.074 0.000 2.415 297 N HA 0.179 4.919 4.740 -0.001 0.000 0.246 297 N C -0.876 174.671 175.510 0.062 0.000 1.078 297 N CA -0.171 52.919 53.050 0.068 0.000 0.942 297 N CB 0.955 39.496 38.487 0.091 0.000 1.140 297 N HN -0.131 nan 8.380 nan 0.000 0.501 298 V N 5.091 125.036 119.914 0.051 0.000 2.394 298 V HA 0.316 4.435 4.120 -0.001 0.000 0.282 298 V C 0.397 176.519 176.094 0.047 0.000 1.031 298 V CA -0.594 61.734 62.300 0.047 0.000 0.881 298 V CB 1.453 33.300 31.823 0.041 0.000 0.982 298 V HN 0.705 nan 8.190 nan 0.000 0.451 299 M N 3.686 123.315 119.600 0.048 0.000 2.233 299 M HA 0.490 4.970 4.480 -0.001 0.000 0.355 299 M C -0.044 176.278 176.300 0.038 0.000 1.191 299 M CA 0.303 55.630 55.300 0.047 0.000 1.101 299 M CB 1.272 33.905 32.600 0.056 0.000 1.592 299 M HN 0.634 nan 8.290 nan 0.000 0.461 300 S N 1.041 116.761 115.700 0.034 0.000 2.540 300 S HA 0.868 5.337 4.470 -0.001 0.000 0.275 300 S C -0.584 174.029 174.600 0.021 0.000 1.123 300 S CA 0.308 58.527 58.200 0.032 0.000 0.907 300 S CB 1.746 64.972 63.200 0.042 0.000 1.081 300 S HN 1.211 nan 8.310 nan 0.000 0.476 301 G N 1.742 110.545 108.800 0.006 0.000 2.617 301 G HA2 0.187 4.147 3.960 -0.001 0.000 0.686 301 G HA3 0.187 4.147 3.960 -0.001 0.000 0.686 301 G C 0.679 175.549 174.900 -0.050 0.000 1.214 301 G CA -0.038 45.059 45.100 -0.006 0.000 0.796 301 G HN 1.387 nan 8.290 nan 0.000 0.654 302 G N -0.725 108.033 108.800 -0.071 0.000 2.450 302 G HA2 0.037 3.996 3.960 -0.001 0.000 0.220 302 G HA3 0.037 3.996 3.960 -0.001 0.000 0.220 302 G C 1.649 176.474 174.900 -0.124 0.000 1.130 302 G CA 2.278 47.304 45.100 -0.122 0.000 0.760 302 G HN 1.269 nan 8.290 nan 0.000 0.557 303 T N 0.578 115.102 114.554 -0.050 0.000 3.113 303 T HA 0.010 4.359 4.350 -0.001 0.000 0.256 303 T C 2.403 177.162 174.700 0.099 0.000 1.131 303 T CA 1.416 63.529 62.100 0.022 0.000 1.074 303 T CB -0.136 68.780 68.868 0.080 0.000 0.944 303 T HN 0.535 nan 8.240 nan 0.000 0.516 304 T N -0.664 113.910 114.554 0.034 0.000 3.144 304 T HA 0.187 4.537 4.350 -0.001 0.000 0.249 304 T C 1.664 176.385 174.700 0.035 0.000 1.089 304 T CA -0.107 62.041 62.100 0.079 0.000 0.989 304 T CB -0.279 68.620 68.868 0.052 0.000 0.992 304 T HN 0.082 nan 8.240 nan 0.000 0.540 305 M N 0.666 120.201 119.600 -0.109 0.000 2.619 305 M HA 0.213 4.692 4.480 -0.001 0.000 0.251 305 M C -0.277 175.948 176.300 -0.124 0.000 1.106 305 M CA -0.010 55.202 55.300 -0.147 0.000 1.086 305 M CB -1.029 31.436 32.600 -0.225 0.000 1.465 305 M HN 0.343 nan 8.290 nan 0.000 0.506 306 Y N 1.616 121.952 120.300 0.060 0.000 2.717 306 Y HA 0.013 4.562 4.550 -0.001 0.000 0.330 306 Y C -1.665 174.303 175.900 0.113 0.000 1.217 306 Y CA -1.604 56.556 58.100 0.100 0.000 1.506 306 Y CB -0.767 37.769 38.460 0.126 0.000 1.268 306 Y HN 0.104 nan 8.280 nan 0.000 0.561 307 P HA 0.031 nan 4.420 nan 0.000 0.267 307 P C 0.837 178.286 177.300 0.249 0.000 1.200 307 P CA 1.590 64.810 63.100 0.200 0.000 0.772 307 P CB 0.642 32.442 31.700 0.168 0.000 0.855 308 G N 2.293 111.194 108.800 0.170 0.000 2.268 308 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.240 308 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.240 308 G C 0.962 175.947 174.900 0.142 0.000 1.010 308 G CA 0.271 45.465 45.100 0.156 0.000 0.618 308 G HN 0.558 nan 8.290 nan 0.000 0.516 309 I N 1.212 121.899 120.570 0.195 0.000 2.315 309 I HA 0.164 4.333 4.170 -0.001 0.000 0.248 309 I C 2.922 179.152 176.117 0.190 0.000 1.117 309 I CA 2.102 63.542 61.300 0.234 0.000 1.404 309 I CB -0.220 37.956 38.000 0.293 0.000 1.071 309 I HN 0.370 nan 8.210 nan 0.000 0.419 310 A N 0.409 123.312 122.820 0.139 0.000 1.877 310 A HA -0.272 4.047 4.320 -0.001 0.000 0.216 310 A C 1.810 179.445 177.584 0.085 0.000 1.186 310 A CA 2.300 54.404 52.037 0.110 0.000 0.620 310 A CB -0.928 18.123 19.000 0.085 0.000 0.822 310 A HN 0.495 nan 8.150 nan 0.000 0.443 311 D N -1.095 119.343 120.400 0.062 0.000 2.123 311 D HA -0.153 4.486 4.640 -0.001 0.000 0.196 311 D C 2.136 178.437 176.300 0.002 0.000 0.992 311 D CA 1.627 55.645 54.000 0.030 0.000 0.833 311 D CB -0.091 40.720 40.800 0.018 0.000 0.954 311 D HN 0.412 nan 8.370 nan 0.000 0.455 312 R N 0.112 120.599 120.500 -0.022 0.000 2.073 312 R HA 0.018 4.357 4.340 -0.001 0.000 0.229 312 R C 1.919 178.181 176.300 -0.063 0.000 1.120 312 R CA 1.041 57.052 56.100 -0.148 0.000 0.967 312 R CB -0.236 29.851 30.300 -0.355 0.000 0.862 312 R HN 0.074 nan 8.270 nan 0.000 0.436 313 M N 0.355 120.024 119.600 0.115 0.000 2.117 313 M HA -0.166 4.314 4.480 -0.001 0.000 0.262 313 M C 2.197 178.576 176.300 0.132 0.000 1.065 313 M CA 1.851 57.277 55.300 0.210 0.000 1.114 313 M CB -0.849 31.894 32.600 0.239 0.000 1.361 313 M HN 0.263 nan 8.290 nan 0.000 0.408 314 Q N 0.937 120.790 119.800 0.089 0.000 2.096 314 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 314 Q C 1.963 177.987 176.000 0.040 0.000 0.982 314 Q CA 2.203 58.047 55.803 0.068 0.000 0.850 314 Q CB -0.262 28.505 28.738 0.049 0.000 0.901 314 Q HN 0.457 nan 8.270 nan 0.000 0.422 315 K N -0.553 119.852 120.400 0.007 0.000 2.026 315 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 315 K C 1.804 178.397 176.600 -0.013 0.000 1.048 315 K CA 1.573 57.848 56.287 -0.021 0.000 0.929 315 K CB -0.030 32.434 32.500 -0.060 0.000 0.713 315 K HN 0.202 nan 8.250 nan 0.000 0.439 316 E N 0.737 120.936 120.200 -0.002 0.000 2.107 316 E HA -0.129 4.221 4.350 -0.001 0.000 0.191 316 E C 2.093 178.754 176.600 0.103 0.000 0.982 316 E CA 0.652 57.074 56.400 0.037 0.000 0.809 316 E CB -0.061 29.662 29.700 0.039 0.000 0.756 316 E HN 0.350 nan 8.360 nan 0.000 0.459 317 I N 1.307 121.957 120.570 0.132 0.000 2.252 317 I HA -0.174 3.995 4.170 -0.001 0.000 0.245 317 I C 2.193 178.344 176.117 0.057 0.000 1.102 317 I CA 1.176 62.568 61.300 0.154 0.000 1.385 317 I CB -1.538 36.595 38.000 0.222 0.000 1.064 317 I HN 0.049 nan 8.210 nan 0.000 0.414 318 T N 1.485 116.051 114.554 0.020 0.000 2.720 318 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 318 T C 2.013 176.681 174.700 -0.053 0.000 1.037 318 T CA 1.626 63.705 62.100 -0.034 0.000 1.144 318 T CB -0.289 68.564 68.868 -0.024 0.000 0.864 318 T HN 0.461 nan 8.240 nan 0.000 0.444 319 A N 0.790 123.586 122.820 -0.040 0.000 1.972 319 A HA 0.051 4.370 4.320 -0.001 0.000 0.219 319 A C 2.218 179.741 177.584 -0.102 0.000 1.169 319 A CA 1.142 53.146 52.037 -0.055 0.000 0.635 319 A CB -0.605 18.374 19.000 -0.035 0.000 0.810 319 A HN 0.504 nan 8.150 nan 0.000 0.446 320 L N -1.136 119.995 121.223 -0.153 0.000 2.249 320 L HA 0.171 4.510 4.340 -0.001 0.000 0.207 320 L C 1.630 178.332 176.870 -0.280 0.000 1.090 320 L CA 0.222 54.840 54.840 -0.369 0.000 0.802 320 L CB -0.425 41.225 42.059 -0.681 0.000 0.947 320 L HN 0.369 nan 8.230 nan 0.000 0.453 321 A N 0.115 122.859 122.820 -0.127 0.000 2.313 321 A HA 0.450 4.769 4.320 -0.001 0.000 0.261 321 A C -2.164 175.352 177.584 -0.114 0.000 1.090 321 A CA -1.124 50.838 52.037 -0.125 0.000 0.807 321 A CB -0.495 18.201 19.000 -0.505 0.000 1.055 321 A HN -0.056 nan 8.150 nan 0.000 0.492 322 P HA 0.026 nan 4.420 nan 0.000 0.266 322 P C 0.875 178.122 177.300 -0.088 0.000 1.193 322 P CA 0.627 63.693 63.100 -0.056 0.000 0.770 322 P CB 0.608 32.287 31.700 -0.035 0.000 0.836 323 S N 0.028 115.696 115.700 -0.054 0.000 2.481 323 S HA -0.111 4.358 4.470 -0.001 0.000 0.231 323 S C 1.319 175.887 174.600 -0.053 0.000 0.996 323 S CA 1.382 59.550 58.200 -0.053 0.000 0.942 323 S CB -1.201 61.979 63.200 -0.034 0.000 0.768 323 S HN 0.591 nan 8.310 nan 0.000 0.520 324 T N -1.556 112.969 114.554 -0.049 0.000 3.122 324 T HA 0.415 4.764 4.350 -0.001 0.000 0.250 324 T C 0.229 174.897 174.700 -0.054 0.000 1.067 324 T CA -0.532 61.544 62.100 -0.040 0.000 0.966 324 T CB -0.410 68.445 68.868 -0.022 0.000 1.002 324 T HN 0.284 nan 8.240 nan 0.000 0.542 325 M N 2.989 122.528 119.600 -0.101 0.000 2.200 325 M HA 0.427 4.906 4.480 -0.001 0.000 0.355 325 M C -0.054 176.185 176.300 -0.102 0.000 1.283 325 M CA -0.717 54.500 55.300 -0.137 0.000 1.124 325 M CB 0.802 33.195 32.600 -0.345 0.000 1.625 325 M HN 0.008 nan 8.290 nan 0.000 0.463 326 K N 5.393 125.769 120.400 -0.039 0.000 2.349 326 K HA 0.450 4.770 4.320 -0.001 0.000 0.288 326 K C -1.660 174.953 176.600 0.022 0.000 1.058 326 K CA 0.371 56.657 56.287 -0.002 0.000 0.953 326 K CB -0.140 32.375 32.500 0.025 0.000 0.997 326 K HN 0.738 nan 8.250 nan 0.000 0.477 327 I N 4.222 124.806 120.570 0.022 0.000 2.406 327 I HA 0.364 4.533 4.170 -0.001 0.000 0.290 327 I C -0.403 175.761 176.117 0.078 0.000 0.999 327 I CA -0.635 60.708 61.300 0.072 0.000 1.124 327 I CB 1.812 39.839 38.000 0.043 0.000 1.289 327 I HN 0.551 nan 8.210 nan 0.000 0.441 328 K N 7.009 127.471 120.400 0.102 0.000 2.482 328 K HA 0.585 4.905 4.320 -0.001 0.000 0.251 328 K C -1.641 175.011 176.600 0.087 0.000 0.936 328 K CA -0.611 55.724 56.287 0.079 0.000 0.791 328 K CB 1.662 34.202 32.500 0.066 0.000 1.213 328 K HN 0.405 nan 8.250 nan 0.000 0.428 329 I N 5.330 125.946 120.570 0.077 0.000 2.377 329 I HA 0.356 4.525 4.170 -0.001 0.000 0.293 329 I C -0.311 175.844 176.117 0.063 0.000 0.987 329 I CA -0.922 60.425 61.300 0.079 0.000 1.185 329 I CB 1.239 39.292 38.000 0.087 0.000 1.341 329 I HN 0.572 nan 8.210 nan 0.000 0.455 330 I N 5.358 125.963 120.570 0.059 0.000 2.354 330 I HA 0.503 4.672 4.170 -0.001 0.000 0.286 330 I C 0.229 176.373 176.117 0.046 0.000 1.007 330 I CA -0.079 61.249 61.300 0.047 0.000 1.167 330 I CB 1.719 39.743 38.000 0.040 0.000 1.320 330 I HN 0.672 nan 8.210 nan 0.000 0.458 331 A N 7.771 130.616 122.820 0.043 0.000 2.709 331 A HA 0.748 5.067 4.320 -0.001 0.000 0.332 331 A C -2.592 175.010 177.584 0.030 0.000 1.241 331 A CA -1.396 50.666 52.037 0.041 0.000 0.782 331 A CB -0.180 18.852 19.000 0.052 0.000 1.109 331 A HN 0.386 nan 8.150 nan 0.000 0.472 332 P HA 0.176 nan 4.420 nan 0.000 0.269 332 P C -1.910 175.398 177.300 0.014 0.000 1.209 332 P CA -0.964 62.149 63.100 0.022 0.000 0.776 332 P CB 0.594 32.309 31.700 0.026 0.000 0.876 333 P HA -0.131 nan 4.420 nan 0.000 0.220 333 P C 0.270 177.566 177.300 -0.006 0.000 1.148 333 P CA 1.391 64.494 63.100 0.005 0.000 0.803 333 P CB -0.017 31.690 31.700 0.011 0.000 0.782 334 E N -0.332 119.876 120.200 0.014 0.000 2.394 334 E HA 0.036 4.385 4.350 -0.001 0.000 0.191 334 E C 1.478 178.077 176.600 -0.001 0.000 1.044 334 E CA -0.150 56.263 56.400 0.022 0.000 0.939 334 E CB -0.810 28.945 29.700 0.092 0.000 1.089 334 E HN 0.371 nan 8.360 nan 0.000 0.456 335 R N 1.903 122.388 120.500 -0.025 0.000 2.285 335 R HA -0.096 4.243 4.340 -0.001 0.000 0.213 335 R C 1.534 177.795 176.300 -0.066 0.000 1.068 335 R CA 1.079 57.170 56.100 -0.015 0.000 1.004 335 R CB -0.449 29.849 30.300 -0.004 0.000 0.873 335 R HN 0.231 nan 8.270 nan 0.000 0.467 336 K N -0.030 120.249 120.400 -0.203 0.000 2.280 336 K HA -0.145 4.174 4.320 -0.001 0.000 0.202 336 K C 0.168 176.593 176.600 -0.293 0.000 1.047 336 K CA 1.141 57.225 56.287 -0.337 0.000 0.942 336 K CB -0.055 32.099 32.500 -0.577 0.000 0.739 336 K HN 0.301 nan 8.250 nan 0.000 0.457 337 Y N 1.417 121.742 120.300 0.041 0.000 2.660 337 Y HA 0.184 4.733 4.550 -0.001 0.000 0.254 337 Y C 1.949 177.942 175.900 0.155 0.000 1.176 337 Y CA -0.647 57.506 58.100 0.088 0.000 1.195 337 Y CB 0.501 38.994 38.460 0.055 0.000 1.190 337 Y HN 0.216 nan 8.280 nan 0.000 0.535 338 S N -1.714 114.113 115.700 0.213 0.000 2.428 338 S HA -0.114 4.356 4.470 -0.001 0.000 0.230 338 S C 1.868 176.566 174.600 0.164 0.000 1.014 338 S CA 1.113 59.417 58.200 0.173 0.000 0.957 338 S CB -0.835 62.425 63.200 0.100 0.000 0.784 338 S HN 0.150 nan 8.310 nan 0.000 0.499 339 V N 0.527 120.538 119.914 0.161 0.000 2.255 339 V HA -0.182 3.938 4.120 -0.001 0.000 0.247 339 V C 2.176 178.351 176.094 0.134 0.000 1.051 339 V CA 2.171 64.546 62.300 0.125 0.000 1.018 339 V CB -1.107 30.785 31.823 0.115 0.000 0.641 339 V HN 0.771 nan 8.190 nan 0.000 0.445 340 W N 0.358 121.694 121.300 0.061 0.000 2.358 340 W HA -0.154 4.505 4.660 -0.001 0.000 0.303 340 W C 2.214 178.751 176.519 0.031 0.000 1.208 340 W CA 1.704 59.067 57.345 0.030 0.000 1.274 340 W CB -0.174 29.289 29.460 0.006 0.000 1.138 340 W HN 0.187 nan 8.180 nan 0.000 0.515 341 I N 0.516 121.304 120.570 0.364 0.000 2.226 341 I HA -0.215 3.955 4.170 -0.001 0.000 0.245 341 I C 2.667 178.771 176.117 -0.022 0.000 1.100 341 I CA 1.601 63.024 61.300 0.206 0.000 1.374 341 I CB -1.197 36.965 38.000 0.271 0.000 1.057 341 I HN 0.169 nan 8.210 nan 0.000 0.413 342 G N 0.349 109.160 108.800 0.018 0.000 2.422 342 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.218 342 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.218 342 G C 1.736 176.598 174.900 -0.063 0.000 1.146 342 G CA 0.794 45.934 45.100 0.066 0.000 0.769 342 G HN 0.497 nan 8.290 nan 0.000 0.547 343 G N 0.314 108.975 108.800 -0.232 0.000 2.422 343 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.218 343 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.218 343 G C 2.078 176.692 174.900 -0.477 0.000 1.146 343 G CA 1.551 46.422 45.100 -0.383 0.000 0.769 343 G HN 0.501 nan 8.290 nan 0.000 0.547 344 S N 0.161 115.481 115.700 -0.633 0.000 2.368 344 S HA -0.047 4.422 4.470 -0.001 0.000 0.224 344 S C 2.426 176.883 174.600 -0.238 0.000 1.029 344 S CA 1.039 58.903 58.200 -0.561 0.000 0.988 344 S CB -0.274 62.470 63.200 -0.761 0.000 0.838 344 S HN 0.370 nan 8.310 nan 0.000 0.462 345 I N 0.941 121.423 120.570 -0.147 0.000 2.179 345 I HA -0.150 4.019 4.170 -0.001 0.000 0.242 345 I C 2.375 178.462 176.117 -0.049 0.000 1.088 345 I CA 0.990 62.268 61.300 -0.037 0.000 1.357 345 I CB -0.398 37.611 38.000 0.016 0.000 1.051 345 I HN 0.319 nan 8.210 nan 0.000 0.409 346 L N 1.190 122.321 121.223 -0.154 0.000 2.017 346 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 346 L C 2.498 178.910 176.870 -0.764 0.000 1.073 346 L CA 2.123 56.643 54.840 -0.533 0.000 0.745 346 L CB -0.690 40.820 42.059 -0.914 0.000 0.894 346 L HN 0.187 nan 8.230 nan 0.000 0.432 347 A N -1.504 120.958 122.820 -0.596 0.000 2.121 347 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 347 A C 2.255 179.887 177.584 0.080 0.000 1.154 347 A CA 1.362 53.238 52.037 -0.268 0.000 0.679 347 A CB -0.784 18.204 19.000 -0.020 0.000 0.795 347 A HN 0.609 nan 8.150 nan 0.000 0.458 348 S N -1.089 114.609 115.700 -0.002 0.000 2.577 348 S HA 0.379 4.848 4.470 -0.001 0.000 0.219 348 S C 0.245 174.893 174.600 0.080 0.000 0.962 348 S CA -0.456 57.790 58.200 0.076 0.000 0.921 348 S CB -0.441 62.788 63.200 0.048 0.000 0.789 348 S HN 0.319 nan 8.310 nan 0.000 0.497 349 L N 2.885 124.149 121.223 0.067 0.000 2.305 349 L HA 0.287 4.626 4.340 -0.001 0.000 0.281 349 L C 1.786 178.737 176.870 0.135 0.000 1.085 349 L CA -0.294 54.597 54.840 0.085 0.000 0.813 349 L CB 1.317 43.416 42.059 0.066 0.000 1.157 349 L HN 0.433 nan 8.230 nan 0.000 0.436 350 S N 0.357 116.118 115.700 0.100 0.000 2.383 350 S HA -0.200 4.269 4.470 -0.001 0.000 0.229 350 S C 1.655 176.305 174.600 0.082 0.000 1.030 350 S CA 1.681 59.938 58.200 0.094 0.000 1.002 350 S CB -0.443 62.795 63.200 0.064 0.000 0.829 350 S HN 0.774 nan 8.310 nan 0.000 0.467 351 T N 1.544 116.141 114.554 0.072 0.000 2.737 351 T HA -0.101 4.248 4.350 -0.001 0.000 0.269 351 T C 1.222 175.951 174.700 0.048 0.000 1.040 351 T CA 1.658 63.789 62.100 0.053 0.000 1.142 351 T CB -0.596 68.304 68.868 0.053 0.000 0.861 351 T HN 0.537 nan 8.240 nan 0.000 0.456 352 F N 1.918 121.797 119.950 -0.119 0.000 2.456 352 F HA 0.040 4.566 4.527 -0.001 0.000 0.298 352 F C 2.150 177.797 175.800 -0.256 0.000 1.104 352 F CA 0.473 58.318 58.000 -0.259 0.000 1.435 352 F CB -0.325 38.454 39.000 -0.369 0.000 1.078 352 F HN -0.030 nan 8.300 nan 0.000 0.546 353 Q N 0.598 120.331 119.800 -0.112 0.000 2.443 353 Q HA -0.199 4.140 4.340 -0.001 0.000 0.213 353 Q C 1.779 177.754 176.000 -0.042 0.000 0.982 353 Q CA 1.063 56.882 55.803 0.027 0.000 0.894 353 Q CB -0.768 28.076 28.738 0.177 0.000 0.947 353 Q HN 0.605 nan 8.270 nan 0.000 0.480 354 Q N -1.060 118.618 119.800 -0.204 0.000 2.247 354 Q HA 0.112 4.452 4.340 -0.001 0.000 0.204 354 Q C 1.156 177.008 176.000 -0.247 0.000 0.872 354 Q CA 0.153 55.873 55.803 -0.139 0.000 0.951 354 Q CB 0.227 28.919 28.738 -0.076 0.000 1.099 354 Q HN 0.344 nan 8.270 nan 0.000 0.501 355 M N -0.636 118.599 119.600 -0.608 0.000 2.492 355 M HA 0.174 4.653 4.480 -0.001 0.000 0.255 355 M C -0.441 175.581 176.300 -0.465 0.000 1.139 355 M CA -0.037 54.881 55.300 -0.636 0.000 1.096 355 M CB 0.287 32.309 32.600 -0.964 0.000 1.360 355 M HN 0.117 nan 8.290 nan 0.000 0.480 356 W N 2.012 123.039 121.300 -0.454 0.000 2.343 356 W HA 0.038 4.697 4.660 -0.001 0.000 0.337 356 W C -0.172 176.370 176.519 0.039 0.000 1.320 356 W CA -0.373 56.905 57.345 -0.112 0.000 1.290 356 W CB -0.097 29.300 29.460 -0.106 0.000 1.206 356 W HN 0.041 nan 8.180 nan 0.000 0.565 357 I N 4.167 124.999 120.570 0.435 0.000 2.396 357 I HA 0.096 4.266 4.170 -0.001 0.000 0.289 357 I C 1.002 177.367 176.117 0.413 0.000 1.056 357 I CA -0.356 61.159 61.300 0.358 0.000 1.365 357 I CB 0.281 38.514 38.000 0.389 0.000 1.407 357 I HN 0.356 nan 8.210 nan 0.000 0.509 358 T N 1.623 116.314 114.554 0.229 0.000 2.902 358 T HA 0.241 4.590 4.350 -0.001 0.000 0.280 358 T C 0.897 175.568 174.700 -0.047 0.000 0.992 358 T CA -0.834 61.357 62.100 0.152 0.000 1.015 358 T CB 1.797 70.704 68.868 0.066 0.000 1.044 358 T HN 0.617 nan 8.240 nan 0.000 0.520 359 K N 0.600 120.947 120.400 -0.089 0.000 2.147 359 K HA -0.183 4.136 4.320 -0.001 0.000 0.205 359 K C 2.356 178.814 176.600 -0.236 0.000 1.049 359 K CA 1.845 57.887 56.287 -0.409 0.000 0.936 359 K CB -0.473 31.967 32.500 -0.100 0.000 0.722 359 K HN 0.775 nan 8.250 nan 0.000 0.446 360 Q N 0.678 120.412 119.800 -0.109 0.000 2.061 360 Q HA -0.213 4.126 4.340 -0.001 0.000 0.204 360 Q C 1.703 177.653 176.000 -0.083 0.000 0.984 360 Q CA 2.246 58.004 55.803 -0.076 0.000 0.846 360 Q CB -0.067 28.646 28.738 -0.042 0.000 0.902 360 Q HN 0.526 nan 8.270 nan 0.000 0.421 361 E N -0.723 119.436 120.200 -0.068 0.000 2.058 361 E HA -0.249 4.100 4.350 -0.001 0.000 0.194 361 E C 1.777 178.326 176.600 -0.085 0.000 0.997 361 E CA 1.401 57.771 56.400 -0.050 0.000 0.801 361 E CB -0.339 29.364 29.700 0.005 0.000 0.746 361 E HN 0.475 nan 8.360 nan 0.000 0.450 362 Y N 2.033 122.143 120.300 -0.317 0.000 2.224 362 Y HA -0.229 4.320 4.550 -0.001 0.000 0.289 362 Y C 1.607 177.358 175.900 -0.248 0.000 1.146 362 Y CA 1.693 59.571 58.100 -0.370 0.000 1.182 362 Y CB 0.030 37.949 38.460 -0.903 0.000 0.983 362 Y HN -0.032 nan 8.280 nan 0.000 0.524 363 D N 0.001 120.279 120.400 -0.204 0.000 2.178 363 D HA -0.133 4.506 4.640 -0.001 0.000 0.202 363 D C 1.765 177.956 176.300 -0.181 0.000 0.974 363 D CA 1.485 55.373 54.000 -0.186 0.000 0.841 363 D CB -0.125 40.619 40.800 -0.093 0.000 0.953 363 D HN 0.478 nan 8.370 nan 0.000 0.478 364 E N -0.032 120.080 120.200 -0.147 0.000 2.371 364 E HA 0.186 4.536 4.350 -0.001 0.000 0.194 364 E C 0.553 177.078 176.600 -0.126 0.000 1.012 364 E CA 0.094 56.426 56.400 -0.113 0.000 0.860 364 E CB 0.344 29.999 29.700 -0.075 0.000 0.811 364 E HN 0.170 nan 8.360 nan 0.000 0.502 365 A N 0.000 122.716 122.820 -0.173 0.000 2.254 365 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 365 A CA 0.000 51.944 52.037 -0.155 0.000 0.836 365 A CB 0.000 18.929 19.000 -0.119 0.000 0.831 365 A HN 0.000 nan 8.150 nan 0.000 0.486