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 1h1v_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRHXXXM VGMGQKDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEHG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AGPSIVHRKC F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.759 174.700 0.098 0.000 1.109 5 T CA 0.000 62.143 62.100 0.072 0.000 1.349 5 T CB 0.000 68.898 68.868 0.050 0.000 0.612 6 T N 3.056 117.677 114.554 0.111 0.000 2.806 6 T HA 0.690 5.040 4.350 -0.000 0.000 0.290 6 T C 0.541 175.321 174.700 0.133 0.000 0.966 6 T CA -0.416 61.740 62.100 0.094 0.000 1.060 6 T CB 1.099 69.965 68.868 -0.004 0.000 0.927 6 T HN 0.810 nan 8.240 nan 0.000 0.485 7 A N 3.744 126.664 122.820 0.166 0.000 2.327 7 A HA 0.696 5.016 4.320 -0.000 0.000 0.283 7 A C -0.109 177.562 177.584 0.146 0.000 1.127 7 A CA -0.679 51.468 52.037 0.182 0.000 0.810 7 A CB 0.207 19.413 19.000 0.344 0.000 1.066 7 A HN 0.849 nan 8.150 nan 0.000 0.492 8 L N 1.915 123.191 121.223 0.089 0.000 2.334 8 L HA 0.541 4.881 4.340 -0.000 0.000 0.277 8 L C -0.601 176.294 176.870 0.041 0.000 1.075 8 L CA -0.720 54.121 54.840 0.002 0.000 0.804 8 L CB 1.383 43.448 42.059 0.009 0.000 1.174 8 L HN 0.378 nan 8.230 nan 0.000 0.438 9 V N 1.663 121.584 119.914 0.011 0.000 2.487 9 V HA 0.348 4.467 4.120 -0.000 0.000 0.298 9 V C -0.685 175.475 176.094 0.109 0.000 1.028 9 V CA -0.453 61.826 62.300 -0.035 0.000 0.860 9 V CB 1.904 33.525 31.823 -0.337 0.000 0.991 9 V HN 0.843 nan 8.190 nan 0.000 0.427 10 C N 3.731 123.073 119.300 0.070 0.000 2.381 10 C HA 0.509 4.969 4.460 -0.000 0.000 0.328 10 C C -0.562 174.504 174.990 0.127 0.000 1.190 10 C CA -0.651 58.439 59.018 0.120 0.000 1.369 10 C CB 0.949 28.717 27.740 0.046 0.000 2.029 10 C HN 0.953 nan 8.230 nan 0.000 0.448 11 D N 3.324 123.835 120.400 0.186 0.000 2.473 11 D HA 0.225 4.865 4.640 -0.000 0.000 0.226 11 D C -0.223 176.120 176.300 0.071 0.000 1.089 11 D CA -0.048 54.033 54.000 0.136 0.000 0.883 11 D CB 0.207 41.126 40.800 0.198 0.000 1.029 11 D HN 0.567 nan 8.370 nan 0.000 0.517 12 N N 2.241 120.981 118.700 0.067 0.000 2.402 12 N HA 0.456 5.196 4.740 -0.000 0.000 0.252 12 N C 0.429 175.926 175.510 -0.022 0.000 1.118 12 N CA -0.424 52.629 53.050 0.006 0.000 0.945 12 N CB 1.524 40.035 38.487 0.039 0.000 1.147 12 N HN 0.402 nan 8.380 nan 0.000 0.495 13 G N 0.097 108.863 108.800 -0.056 0.000 2.535 13 G HA2 0.120 4.079 3.960 -0.000 0.000 0.303 13 G HA3 0.120 4.079 3.960 -0.000 0.000 0.303 13 G C 0.545 175.409 174.900 -0.060 0.000 1.237 13 G CA -0.583 44.487 45.100 -0.048 0.000 0.986 13 G HN 0.446 nan 8.290 nan 0.000 0.494 14 S N -0.932 114.739 115.700 -0.048 0.000 2.446 14 S HA 0.046 4.516 4.470 -0.000 0.000 0.225 14 S C 1.966 176.573 174.600 0.011 0.000 1.016 14 S CA 1.048 59.218 58.200 -0.050 0.000 0.943 14 S CB 0.259 63.401 63.200 -0.097 0.000 0.786 14 S HN 0.821 nan 8.310 nan 0.000 0.508 15 G N -0.299 108.499 108.800 -0.002 0.000 2.815 15 G HA2 0.453 4.413 3.960 -0.000 0.000 0.215 15 G HA3 0.453 4.413 3.960 -0.000 0.000 0.215 15 G C 0.050 174.943 174.900 -0.012 0.000 1.054 15 G CA -0.140 44.993 45.100 0.055 0.000 0.832 15 G HN 0.276 nan 8.290 nan 0.000 0.557 16 L N 0.949 122.127 121.223 -0.076 0.000 2.409 16 L HA 0.589 4.928 4.340 -0.000 0.000 0.262 16 L C -1.144 175.586 176.870 -0.232 0.000 0.992 16 L CA -1.079 53.675 54.840 -0.145 0.000 0.817 16 L CB 2.957 44.958 42.059 -0.097 0.000 1.350 16 L HN -0.262 nan 8.230 nan 0.000 0.411 17 V N 2.280 121.920 119.914 -0.458 0.000 2.357 17 V HA 0.351 4.471 4.120 -0.000 0.000 0.284 17 V C -0.458 175.394 176.094 -0.403 0.000 1.018 17 V CA -0.708 61.271 62.300 -0.534 0.000 0.841 17 V CB 1.512 32.694 31.823 -1.067 0.000 0.991 17 V HN 0.560 nan 8.190 nan 0.000 0.437 18 K N 4.062 124.376 120.400 -0.144 0.000 2.293 18 K HA 0.832 5.152 4.320 -0.000 0.000 0.267 18 K C -0.265 176.324 176.600 -0.018 0.000 1.010 18 K CA 0.078 56.307 56.287 -0.095 0.000 0.875 18 K CB 1.810 34.329 32.500 0.031 0.000 1.106 18 K HN 0.837 nan 8.250 nan 0.000 0.450 19 A N 1.585 124.344 122.820 -0.100 0.000 2.498 19 A HA 0.946 5.266 4.320 -0.000 0.000 0.298 19 A C -0.381 177.159 177.584 -0.075 0.000 1.075 19 A CA -0.186 51.880 52.037 0.047 0.000 0.714 19 A CB 1.805 20.832 19.000 0.045 0.000 1.299 19 A HN 0.690 nan 8.150 nan 0.000 0.407 20 G N -0.711 108.121 108.800 0.054 0.000 2.348 20 G HA2 0.545 4.505 3.960 -0.000 0.000 0.296 20 G HA3 0.545 4.505 3.960 -0.000 0.000 0.296 20 G C -1.759 173.001 174.900 -0.232 0.000 1.258 20 G CA -0.601 44.427 45.100 -0.120 0.000 0.868 20 G HN 0.643 nan 8.290 nan 0.000 0.488 21 F N 1.167 121.289 119.950 0.287 0.000 2.480 21 F HA 0.719 5.246 4.527 -0.000 0.000 0.329 21 F C 0.919 176.800 175.800 0.135 0.000 1.091 21 F CA -0.320 57.761 58.000 0.135 0.000 0.972 21 F CB 2.120 41.143 39.000 0.039 0.000 1.150 21 F HN 0.648 nan 8.300 nan 0.000 0.467 22 A N 1.538 124.469 122.820 0.184 0.000 2.520 22 A HA 0.476 4.796 4.320 -0.000 0.000 0.245 22 A C 1.108 178.727 177.584 0.058 0.000 1.072 22 A CA 0.854 52.900 52.037 0.014 0.000 0.761 22 A CB -0.673 18.317 19.000 -0.017 0.000 1.004 22 A HN 1.492 nan 8.150 nan 0.000 0.499 23 G N 2.108 110.912 108.800 0.006 0.000 2.424 23 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.207 23 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.207 23 G C 0.040 174.997 174.900 0.094 0.000 1.061 23 G CA 0.127 45.247 45.100 0.033 0.000 0.657 23 G HN 0.765 nan 8.290 nan 0.000 0.508 24 D N 2.031 122.549 120.400 0.197 0.000 2.423 24 D HA 0.281 4.920 4.640 -0.000 0.000 0.238 24 D C 0.875 177.365 176.300 0.316 0.000 1.142 24 D CA 0.210 54.356 54.000 0.244 0.000 0.884 24 D CB 0.594 41.579 40.800 0.308 0.000 1.199 24 D HN 0.406 nan 8.370 nan 0.000 0.438 25 D N -0.086 120.434 120.400 0.199 0.000 2.363 25 D HA 0.134 4.774 4.640 -0.000 0.000 0.220 25 D C 0.389 176.813 176.300 0.206 0.000 0.994 25 D CA 0.429 54.545 54.000 0.193 0.000 0.890 25 D CB 0.490 41.341 40.800 0.086 0.000 0.906 25 D HN 0.305 nan 8.370 nan 0.000 0.530 26 A N 0.821 123.668 122.820 0.045 0.000 2.604 26 A HA 0.511 4.830 4.320 -0.000 0.000 0.295 26 A C -2.800 174.149 177.584 -1.060 0.000 1.067 26 A CA -1.321 50.453 52.037 -0.438 0.000 0.683 26 A CB 1.225 20.002 19.000 -0.371 0.000 1.281 26 A HN -0.270 nan 8.150 nan 0.000 0.407 27 P HA 0.025 nan 4.420 nan 0.000 0.264 27 P C 0.468 177.380 177.300 -0.646 0.000 1.173 27 P CA 0.357 62.600 63.100 -1.429 0.000 0.761 27 P CB 0.450 31.484 31.700 -1.110 0.000 0.794 28 R N 1.977 122.249 120.500 -0.381 0.000 2.223 28 R HA 0.299 4.639 4.340 -0.000 0.000 0.198 28 R C -0.122 176.106 176.300 -0.121 0.000 0.984 28 R CA 0.435 56.441 56.100 -0.157 0.000 1.018 28 R CB 0.374 30.681 30.300 0.011 0.000 0.945 28 R HN 0.549 nan 8.270 nan 0.000 0.479 29 A N 0.727 123.465 122.820 -0.135 0.000 2.402 29 A HA 0.535 4.855 4.320 -0.000 0.000 0.291 29 A C -1.427 176.182 177.584 0.042 0.000 1.051 29 A CA -0.537 51.508 52.037 0.013 0.000 0.716 29 A CB 1.993 21.057 19.000 0.107 0.000 1.223 29 A HN 0.009 nan 8.150 nan 0.000 0.425 30 V N 3.378 123.343 119.914 0.085 0.000 2.483 30 V HA 0.790 4.910 4.120 -0.000 0.000 0.297 30 V C -0.975 175.222 176.094 0.172 0.000 1.027 30 V CA -0.374 61.947 62.300 0.034 0.000 0.855 30 V CB 0.804 32.640 31.823 0.021 0.000 0.995 30 V HN 1.018 nan 8.190 nan 0.000 0.424 31 F N 3.686 123.644 119.950 0.012 0.000 2.650 31 F HA 0.777 5.304 4.527 -0.000 0.000 0.310 31 F C -3.180 172.617 175.800 -0.004 0.000 1.112 31 F CA -2.964 55.044 58.000 0.014 0.000 0.986 31 F CB 1.347 40.369 39.000 0.038 0.000 1.285 31 F HN 0.238 nan 8.300 nan 0.000 0.440 32 P HA -0.062 nan 4.420 nan 0.000 0.259 32 P C 0.214 177.500 177.300 -0.023 0.000 1.155 32 P CA 0.572 63.681 63.100 0.015 0.000 0.759 32 P CB 0.654 32.377 31.700 0.040 0.000 0.753 33 S N 3.129 118.763 115.700 -0.110 0.000 3.227 33 S HA 0.135 4.605 4.470 -0.000 0.000 0.249 33 S C 0.595 175.078 174.600 -0.195 0.000 1.322 33 S CA -0.347 57.772 58.200 -0.135 0.000 1.253 33 S CB -1.624 61.508 63.200 -0.113 0.000 1.076 33 S HN 0.284 nan 8.310 nan 0.000 0.471 34 I N -1.771 118.667 120.570 -0.220 0.000 2.646 34 I HA 0.762 4.932 4.170 -0.000 0.000 0.299 34 I C -0.882 175.100 176.117 -0.224 0.000 1.036 34 I CA -1.142 59.930 61.300 -0.380 0.000 1.074 34 I CB 2.133 39.834 38.000 -0.498 0.000 1.258 34 I HN -0.237 nan 8.210 nan 0.000 0.430 35 V N 4.317 124.097 119.914 -0.223 0.000 2.483 35 V HA 0.699 4.818 4.120 -0.000 0.000 0.297 35 V C 0.658 176.686 176.094 -0.111 0.000 1.027 35 V CA -0.285 61.930 62.300 -0.141 0.000 0.855 35 V CB 1.257 33.011 31.823 -0.115 0.000 0.995 35 V HN 1.030 nan 8.190 nan 0.000 0.424 36 G N 3.927 112.692 108.800 -0.060 0.000 2.511 36 G HA2 0.844 4.803 3.960 -0.000 0.000 0.316 36 G HA3 0.844 4.803 3.960 -0.000 0.000 0.316 36 G C -0.711 174.183 174.900 -0.009 0.000 1.210 36 G CA -0.750 44.333 45.100 -0.029 0.000 0.969 36 G HN 0.634 nan 8.290 nan 0.000 0.492 37 R N -0.175 120.320 120.500 -0.009 0.000 2.764 37 R HA 0.205 4.545 4.340 -0.000 0.000 0.250 37 R C -2.970 173.316 176.300 -0.024 0.000 1.122 37 R CA -1.297 54.795 56.100 -0.014 0.000 1.022 37 R CB 2.308 32.595 30.300 -0.022 0.000 1.266 37 R HN 0.293 nan 8.270 nan 0.000 0.454 38 P HA -0.152 nan 4.420 nan 0.000 0.260 38 P C -0.381 176.893 177.300 -0.043 0.000 1.147 38 P CA 0.657 63.726 63.100 -0.052 0.000 0.758 38 P CB 0.456 32.099 31.700 -0.095 0.000 0.744 39 R N 3.370 123.872 120.500 0.002 0.000 2.823 39 R HA 0.148 4.488 4.340 -0.000 0.000 0.250 39 R C 0.477 176.855 176.300 0.131 0.000 1.332 39 R CA -0.428 55.705 56.100 0.054 0.000 1.259 39 R CB -0.785 29.541 30.300 0.044 0.000 1.225 39 R HN 0.551 nan 8.270 nan 0.000 0.545 45 V N 0.198 120.107 119.914 -0.007 0.000 5.269 45 V HA 0.830 4.949 4.120 -0.000 0.000 0.294 45 V C 0.791 176.879 176.094 -0.009 0.000 1.520 45 V CA 0.179 62.472 62.300 -0.012 0.000 0.796 45 V CB 1.452 33.263 31.823 -0.019 0.000 1.354 45 V HN 1.047 nan 8.190 nan 0.000 0.438 46 G N 0.408 109.201 108.800 -0.011 0.000 2.803 46 G HA2 0.335 4.295 3.960 -0.000 0.000 0.177 46 G HA3 0.335 4.295 3.960 -0.000 0.000 0.177 46 G C -0.313 174.584 174.900 -0.004 0.000 1.629 46 G CA -0.235 44.861 45.100 -0.007 0.000 1.077 46 G HN 0.316 nan 8.290 nan 0.000 0.556 47 M N -0.256 119.343 119.600 -0.001 0.000 2.528 47 M HA 0.493 4.973 4.480 -0.000 0.000 0.321 47 M C 0.635 176.938 176.300 0.004 0.000 1.153 47 M CA 0.162 55.463 55.300 0.001 0.000 0.951 47 M CB 1.015 33.616 32.600 0.002 0.000 1.705 47 M HN 1.255 nan 8.290 nan 0.000 0.451 48 G N 1.857 110.660 108.800 0.005 0.000 2.212 48 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.255 48 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.255 48 G C 0.045 174.952 174.900 0.012 0.000 1.062 48 G CA -0.003 45.102 45.100 0.008 0.000 0.815 48 G HN 0.789 nan 8.290 nan 0.000 0.497 49 Q N 0.721 120.524 119.800 0.005 0.000 2.256 49 Q HA 0.119 4.459 4.340 -0.000 0.000 0.281 49 Q C 1.127 177.132 176.000 0.009 0.000 1.162 49 Q CA 0.047 55.852 55.803 0.003 0.000 0.943 49 Q CB 0.303 29.036 28.738 -0.008 0.000 1.195 49 Q HN 0.589 nan 8.270 nan 0.000 0.403 50 K N 3.364 123.782 120.400 0.030 0.000 2.419 50 K HA -0.070 4.250 4.320 -0.000 0.000 0.282 50 K C 0.002 176.621 176.600 0.032 0.000 1.056 50 K CA 0.447 56.767 56.287 0.055 0.000 1.035 50 K CB 0.604 33.191 32.500 0.144 0.000 0.921 50 K HN 0.621 nan 8.250 nan 0.000 0.472 51 D N 1.445 121.851 120.400 0.010 0.000 2.264 51 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 51 D C -0.525 175.775 176.300 0.001 0.000 0.966 51 D CA 0.252 54.247 54.000 -0.009 0.000 0.864 51 D CB 0.332 41.120 40.800 -0.019 0.000 0.933 51 D HN 0.417 nan 8.370 nan 0.000 0.499 52 S N -1.646 114.068 115.700 0.024 0.000 2.562 52 S HA 0.327 4.797 4.470 -0.000 0.000 0.274 52 S C -1.718 172.916 174.600 0.056 0.000 1.160 52 S CA -0.908 57.306 58.200 0.023 0.000 0.933 52 S CB 1.001 64.189 63.200 -0.020 0.000 1.100 52 S HN 0.193 nan 8.310 nan 0.000 0.468 53 Y N 1.461 121.723 120.300 -0.062 0.000 2.487 53 Y HA 0.768 5.317 4.550 -0.000 0.000 0.337 53 Y C -0.456 175.370 175.900 -0.124 0.000 1.076 53 Y CA -0.480 57.574 58.100 -0.077 0.000 1.115 53 Y CB 1.394 39.816 38.460 -0.063 0.000 1.235 53 Y HN 0.525 nan 8.280 nan 0.000 0.468 54 V N 3.192 122.903 119.914 -0.338 0.000 2.925 54 V HA 0.744 4.863 4.120 -0.000 0.000 0.311 54 V C 0.258 176.120 176.094 -0.387 0.000 1.104 54 V CA -0.291 61.799 62.300 -0.351 0.000 0.954 54 V CB 1.296 32.816 31.823 -0.505 0.000 1.022 54 V HN 1.126 nan 8.190 nan 0.000 0.427 55 G N 2.962 111.648 108.800 -0.189 0.000 2.564 55 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.273 55 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.273 55 G C 0.557 175.464 174.900 0.012 0.000 1.242 55 G CA 0.615 45.699 45.100 -0.026 0.000 0.951 55 G HN 0.692 nan 8.290 nan 0.000 0.564 56 D N 0.632 121.068 120.400 0.060 0.000 2.248 56 D HA -0.225 4.414 4.640 -0.000 0.000 0.189 56 D C 2.672 179.020 176.300 0.080 0.000 1.011 56 D CA 3.383 57.428 54.000 0.075 0.000 0.868 56 D CB -0.731 40.116 40.800 0.079 0.000 0.931 56 D HN 0.965 nan 8.370 nan 0.000 0.449 57 E N 0.682 120.956 120.200 0.124 0.000 2.106 57 E HA 0.024 4.374 4.350 -0.000 0.000 0.192 57 E C 2.039 178.780 176.600 0.236 0.000 0.984 57 E CA 1.498 58.063 56.400 0.274 0.000 0.806 57 E CB -0.706 29.428 29.700 0.724 0.000 0.750 57 E HN 0.399 nan 8.360 nan 0.000 0.458 58 A N -0.575 122.368 122.820 0.206 0.000 2.167 58 A HA -0.041 4.278 4.320 -0.000 0.000 0.214 58 A C 2.184 179.783 177.584 0.024 0.000 1.151 58 A CA 1.264 53.367 52.037 0.110 0.000 0.735 58 A CB 0.038 19.064 19.000 0.045 0.000 0.802 58 A HN 0.401 nan 8.150 nan 0.000 0.467 59 Q N -0.634 119.181 119.800 0.026 0.000 2.063 59 Q HA -0.021 4.319 4.340 -0.000 0.000 0.194 59 Q C 2.211 178.219 176.000 0.012 0.000 0.974 59 Q CA 1.276 57.088 55.803 0.015 0.000 0.827 59 Q CB -0.533 28.221 28.738 0.027 0.000 0.902 59 Q HN 0.540 nan 8.270 nan 0.000 0.462 60 S N 1.089 116.800 115.700 0.019 0.000 2.462 60 S HA -0.212 4.258 4.470 -0.000 0.000 0.251 60 S C 1.274 175.865 174.600 -0.015 0.000 1.018 60 S CA 1.579 59.783 58.200 0.007 0.000 0.988 60 S CB 0.002 63.207 63.200 0.009 0.000 0.766 60 S HN 0.195 nan 8.310 nan 0.000 0.504 61 K N -1.227 119.155 120.400 -0.029 0.000 4.501 61 K HA 0.483 4.803 4.320 -0.000 0.000 0.199 61 K C 1.257 177.840 176.600 -0.028 0.000 1.152 61 K CA -0.561 55.696 56.287 -0.049 0.000 1.896 61 K CB 0.158 32.596 32.500 -0.104 0.000 2.663 61 K HN -0.126 nan 8.250 nan 0.000 0.544 62 R N -1.896 118.586 120.500 -0.031 0.000 2.998 62 R HA -0.151 4.189 4.340 -0.000 0.000 0.389 62 R C 1.573 177.866 176.300 -0.013 0.000 0.394 62 R CA 0.728 56.819 56.100 -0.014 0.000 1.436 62 R CB -1.939 28.361 30.300 0.000 0.000 1.864 62 R HN 0.637 nan 8.270 nan 0.000 0.282 63 G N 0.975 109.764 108.800 -0.018 0.000 2.462 63 G HA2 -0.043 3.916 3.960 -0.000 0.000 0.220 63 G HA3 -0.043 3.916 3.960 -0.000 0.000 0.220 63 G C 0.654 175.547 174.900 -0.012 0.000 1.121 63 G CA 1.322 46.414 45.100 -0.013 0.000 0.758 63 G HN 0.274 nan 8.290 nan 0.000 0.559 64 I N 0.475 121.032 120.570 -0.022 0.000 2.555 64 I HA 0.626 4.796 4.170 -0.000 0.000 0.275 64 I C -0.073 176.033 176.117 -0.019 0.000 1.082 64 I CA -0.919 60.370 61.300 -0.020 0.000 1.167 64 I CB 0.779 38.760 38.000 -0.032 0.000 1.312 64 I HN 0.216 nan 8.210 nan 0.000 0.493 65 L N 1.776 122.995 121.223 -0.007 0.000 2.550 65 L HA 0.795 5.135 4.340 -0.000 0.000 0.272 65 L C 0.196 177.069 176.870 0.005 0.000 0.756 65 L CA -0.091 54.745 54.840 -0.006 0.000 1.163 65 L CB 1.123 43.177 42.059 -0.009 0.000 1.645 65 L HN 0.242 nan 8.230 nan 0.000 0.349 66 T N -3.350 111.206 114.554 0.004 0.000 3.551 66 T HA 0.218 4.568 4.350 -0.000 0.000 0.294 66 T C -0.096 174.609 174.700 0.009 0.000 0.865 66 T CA 0.226 62.335 62.100 0.014 0.000 0.938 66 T CB 0.245 69.123 68.868 0.016 0.000 1.139 66 T HN 0.915 nan 8.240 nan 0.000 0.689 67 L N 1.358 122.567 121.223 -0.023 0.000 2.883 67 L HA -0.125 4.215 4.340 -0.000 0.000 0.559 67 L C -0.408 176.416 176.870 -0.078 0.000 1.001 67 L CA 0.558 55.354 54.840 -0.074 0.000 1.291 67 L CB -0.408 41.619 42.059 -0.053 0.000 1.557 67 L HN 0.534 nan 8.230 nan 0.000 0.761 68 K N 2.702 123.006 120.400 -0.160 0.000 2.350 68 K HA 0.678 4.998 4.320 -0.000 0.000 0.241 68 K C -1.369 175.075 176.600 -0.259 0.000 0.994 68 K CA -0.727 55.505 56.287 -0.093 0.000 0.839 68 K CB 2.013 34.485 32.500 -0.047 0.000 1.244 68 K HN 0.293 nan 8.250 nan 0.000 0.443 69 Y N 1.323 121.574 120.300 -0.081 0.000 2.526 69 Y HA 0.226 4.776 4.550 -0.000 0.000 0.328 69 Y C -1.941 173.871 175.900 -0.147 0.000 0.995 69 Y CA -1.848 56.184 58.100 -0.112 0.000 1.304 69 Y CB 1.615 40.005 38.460 -0.116 0.000 1.096 69 Y HN 0.557 nan 8.280 nan 0.000 0.499 70 P HA -0.118 nan 4.420 nan 0.000 0.219 70 P C -0.223 176.946 177.300 -0.218 0.000 1.146 70 P CA 1.609 64.599 63.100 -0.183 0.000 0.808 70 P CB 0.517 32.057 31.700 -0.267 0.000 0.779 71 I N -0.168 120.316 120.570 -0.142 0.000 2.389 71 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 71 I C -0.076 175.967 176.117 -0.123 0.000 0.999 71 I CA -0.651 60.559 61.300 -0.150 0.000 1.129 71 I CB 1.946 39.861 38.000 -0.142 0.000 1.288 71 I HN -0.241 nan 8.210 nan 0.000 0.444 72 E N 5.704 125.819 120.200 -0.142 0.000 2.165 72 E HA 0.380 4.730 4.350 -0.000 0.000 0.266 72 E C -0.637 175.865 176.600 -0.164 0.000 0.889 72 E CA -0.702 55.548 56.400 -0.250 0.000 0.756 72 E CB 0.907 30.503 29.700 -0.174 0.000 1.131 72 E HN 0.535 nan 8.360 nan 0.000 0.411 73 H N 2.003 121.032 119.070 -0.068 0.000 2.820 73 H HA -0.230 4.326 4.556 -0.000 0.000 0.295 73 H C 1.027 176.355 175.328 0.000 0.000 1.187 73 H CA 1.104 57.124 56.048 -0.047 0.000 1.144 73 H CB -1.473 28.258 29.762 -0.052 0.000 1.354 73 H HN 1.092 nan 8.280 nan 0.000 0.395 74 G N -0.902 107.929 108.800 0.052 0.000 2.217 74 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.246 74 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.246 74 G C 0.202 175.122 174.900 0.033 0.000 0.990 74 G CA 0.216 45.357 45.100 0.068 0.000 0.627 74 G HN 0.412 nan 8.290 nan 0.000 0.522 75 I N 1.378 121.959 120.570 0.018 0.000 2.460 75 I HA 0.517 4.686 4.170 -0.000 0.000 0.298 75 I C 0.696 176.734 176.117 -0.131 0.000 0.989 75 I CA -1.071 60.219 61.300 -0.017 0.000 1.173 75 I CB 1.698 39.719 38.000 0.035 0.000 1.338 75 I HN 0.076 nan 8.210 nan 0.000 0.456 76 I N 4.852 125.268 120.570 -0.256 0.000 2.496 76 I HA 0.111 4.280 4.170 -0.000 0.000 0.285 76 I C 0.944 176.705 176.117 -0.592 0.000 1.080 76 I CA 0.399 61.360 61.300 -0.565 0.000 1.404 76 I CB 0.866 38.246 38.000 -1.032 0.000 1.403 76 I HN 0.806 nan 8.210 nan 0.000 0.539 77 T N 0.312 114.565 114.554 -0.500 0.000 2.980 77 T HA 0.092 4.441 4.350 -0.000 0.000 0.252 77 T C 0.617 175.159 174.700 -0.263 0.000 0.962 77 T CA -0.221 61.701 62.100 -0.297 0.000 0.932 77 T CB 0.102 68.905 68.868 -0.109 0.000 1.188 77 T HN 0.414 nan 8.240 nan 0.000 0.500 78 N N 0.339 118.857 118.700 -0.303 0.000 2.936 78 N HA 0.254 4.994 4.740 -0.000 0.000 0.243 78 N C -0.194 175.224 175.510 -0.153 0.000 1.149 78 N CA -0.781 52.184 53.050 -0.142 0.000 0.914 78 N CB 0.059 38.491 38.487 -0.091 0.000 1.179 78 N HN 0.400 nan 8.380 nan 0.000 0.502 79 W N 1.496 122.795 121.300 -0.001 0.000 2.335 79 W HA -0.099 4.561 4.660 -0.000 0.000 0.311 79 W C 1.811 178.338 176.519 0.014 0.000 1.213 79 W CA 0.493 57.843 57.345 0.008 0.000 1.274 79 W CB 0.032 29.536 29.460 0.074 0.000 1.148 79 W HN 0.380 nan 8.180 nan 0.000 0.498 80 D N 0.263 120.809 120.400 0.243 0.000 2.106 80 D HA -0.206 4.434 4.640 -0.000 0.000 0.191 80 D C 1.549 177.900 176.300 0.085 0.000 0.997 80 D CA 1.840 55.933 54.000 0.155 0.000 0.834 80 D CB -0.626 40.240 40.800 0.111 0.000 0.956 80 D HN 0.211 nan 8.370 nan 0.000 0.448 81 D N -0.031 120.381 120.400 0.020 0.000 2.218 81 D HA -0.132 4.508 4.640 -0.000 0.000 0.204 81 D C 2.048 178.282 176.300 -0.110 0.000 0.976 81 D CA 0.478 54.454 54.000 -0.041 0.000 0.853 81 D CB -0.078 40.681 40.800 -0.069 0.000 0.939 81 D HN 0.153 nan 8.370 nan 0.000 0.481 82 M N 1.282 120.773 119.600 -0.182 0.000 2.132 82 M HA -0.119 4.360 4.480 -0.000 0.000 0.263 82 M C 1.716 177.776 176.300 -0.400 0.000 1.065 82 M CA 1.466 56.495 55.300 -0.453 0.000 1.122 82 M CB -0.112 32.101 32.600 -0.645 0.000 1.365 82 M HN -0.117 nan 8.290 nan 0.000 0.411 83 E N -0.448 119.764 120.200 0.020 0.000 2.085 83 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 83 E C 1.991 178.800 176.600 0.348 0.000 0.994 83 E CA 1.287 57.928 56.400 0.401 0.000 0.801 83 E CB -0.171 29.791 29.700 0.436 0.000 0.743 83 E HN 0.366 nan 8.360 nan 0.000 0.453 84 K N 0.686 121.181 120.400 0.159 0.000 2.074 84 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 84 K C 1.948 178.650 176.600 0.171 0.000 1.048 84 K CA 0.993 57.365 56.287 0.141 0.000 0.926 84 K CB -0.155 32.362 32.500 0.028 0.000 0.713 84 K HN 0.089 nan 8.250 nan 0.000 0.444 85 I N -0.689 119.899 120.570 0.029 0.000 2.226 85 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 85 I C 1.941 178.137 176.117 0.133 0.000 1.100 85 I CA 1.297 62.614 61.300 0.028 0.000 1.374 85 I CB -0.927 36.949 38.000 -0.205 0.000 1.057 85 I HN 0.295 nan 8.210 nan 0.000 0.413 86 W N 0.707 122.044 121.300 0.062 0.000 2.418 86 W HA -0.143 4.516 4.660 -0.000 0.000 0.292 86 W C 2.740 179.170 176.519 -0.148 0.000 1.213 86 W CA 0.959 58.152 57.345 -0.253 0.000 1.283 86 W CB -1.321 27.898 29.460 -0.402 0.000 1.119 86 W HN 0.333 nan 8.180 nan 0.000 0.542 87 H N -0.588 118.806 119.070 0.540 0.000 2.256 87 H HA -0.192 4.364 4.556 -0.000 0.000 0.299 87 H C 2.289 177.883 175.328 0.443 0.000 1.071 87 H CA 2.264 58.730 56.048 0.697 0.000 1.280 87 H CB -0.839 29.282 29.762 0.599 0.000 1.370 87 H HN 0.088 nan 8.280 nan 0.000 0.490 88 H N 0.255 119.561 119.070 0.393 0.000 2.357 88 H HA -0.125 4.431 4.556 -0.000 0.000 0.296 88 H C 1.687 177.028 175.328 0.023 0.000 1.108 88 H CA 2.116 58.264 56.048 0.167 0.000 1.273 88 H CB -0.035 29.732 29.762 0.009 0.000 1.367 88 H HN 0.371 nan 8.280 nan 0.000 0.498 89 T N 0.626 115.238 114.554 0.095 0.000 2.622 89 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 89 T C 2.023 176.695 174.700 -0.046 0.000 1.047 89 T CA 1.732 63.852 62.100 0.032 0.000 1.159 89 T CB -0.705 68.178 68.868 0.026 0.000 0.863 89 T HN 0.305 nan 8.240 nan 0.000 0.422 90 F N -0.376 119.521 119.950 -0.089 0.000 2.031 90 F HA -0.128 4.399 4.527 -0.000 0.000 0.295 90 F C 2.299 177.894 175.800 -0.341 0.000 1.133 90 F CA 1.167 59.009 58.000 -0.263 0.000 1.188 90 F CB -0.309 38.463 39.000 -0.380 0.000 0.974 90 F HN 0.190 nan 8.300 nan 0.000 0.473 91 Y N -0.676 119.595 120.300 -0.048 0.000 2.448 91 Y HA -0.036 4.514 4.550 -0.000 0.000 0.289 91 Y C 1.847 177.678 175.900 -0.114 0.000 1.114 91 Y CA 0.932 58.960 58.100 -0.121 0.000 1.235 91 Y CB -0.370 37.922 38.460 -0.279 0.000 1.045 91 Y HN 0.091 nan 8.280 nan 0.000 0.554 92 N N -0.924 117.710 118.700 -0.110 0.000 2.428 92 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 92 N C 1.486 176.817 175.510 -0.298 0.000 1.028 92 N CA 0.472 53.357 53.050 -0.275 0.000 0.877 92 N CB 0.207 38.332 38.487 -0.604 0.000 1.064 92 N HN 0.134 nan 8.380 nan 0.000 0.434 93 E N 1.307 121.272 120.200 -0.392 0.000 2.030 93 E HA 0.028 4.378 4.350 -0.000 0.000 0.189 93 E C 2.129 178.687 176.600 -0.071 0.000 0.974 93 E CA 0.621 56.885 56.400 -0.227 0.000 0.807 93 E CB -0.165 29.398 29.700 -0.229 0.000 0.771 93 E HN 0.291 nan 8.360 nan 0.000 0.451 94 L N -0.062 121.134 121.223 -0.046 0.000 2.217 94 L HA 0.047 4.387 4.340 -0.000 0.000 0.211 94 L C 0.485 177.430 176.870 0.125 0.000 1.107 94 L CA 0.210 55.060 54.840 0.018 0.000 0.783 94 L CB -0.192 41.820 42.059 -0.079 0.000 0.919 94 L HN 0.101 nan 8.230 nan 0.000 0.442 95 R N 0.082 120.619 120.500 0.062 0.000 3.152 95 R HA -0.126 4.213 4.340 -0.000 0.000 0.252 95 R C -1.004 175.368 176.300 0.120 0.000 0.930 95 R CA 0.517 56.666 56.100 0.082 0.000 0.642 95 R CB -1.336 29.010 30.300 0.077 0.000 1.205 95 R HN 0.326 nan 8.270 nan 0.000 0.452 96 V N -3.293 116.669 119.914 0.080 0.000 3.182 96 V HA 0.983 5.103 4.120 -0.000 0.000 0.308 96 V C -0.695 175.339 176.094 -0.100 0.000 1.240 96 V CA -0.590 61.787 62.300 0.129 0.000 1.063 96 V CB 2.478 34.491 31.823 0.317 0.000 1.076 96 V HN 0.274 nan 8.190 nan 0.000 0.446 97 A N 1.406 124.149 122.820 -0.129 0.000 2.287 97 A HA 0.856 5.176 4.320 -0.000 0.000 0.317 97 A C -1.469 175.860 177.584 -0.425 0.000 1.220 97 A CA -1.715 50.145 52.037 -0.295 0.000 0.835 97 A CB 1.200 20.138 19.000 -0.104 0.000 1.180 97 A HN 0.754 nan 8.150 nan 0.000 0.500 98 P HA -0.229 nan 4.420 nan 0.000 0.216 98 P C 0.583 177.628 177.300 -0.425 0.000 1.150 98 P CA 1.577 64.234 63.100 -0.740 0.000 0.843 98 P CB 0.232 31.457 31.700 -0.792 0.000 0.787 99 E N 0.306 120.345 120.200 -0.269 0.000 2.333 99 E HA -0.162 4.188 4.350 -0.000 0.000 0.198 99 E C 1.722 178.171 176.600 -0.252 0.000 1.007 99 E CA 0.971 57.258 56.400 -0.189 0.000 0.845 99 E CB -0.678 28.959 29.700 -0.104 0.000 0.766 99 E HN 0.492 nan 8.360 nan 0.000 0.507 100 E N -0.314 119.643 120.200 -0.406 0.000 2.474 100 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 100 E C -0.206 176.005 176.600 -0.648 0.000 1.041 100 E CA 0.169 56.256 56.400 -0.521 0.000 0.874 100 E CB 0.333 29.668 29.700 -0.609 0.000 0.914 100 E HN 0.313 nan 8.360 nan 0.000 0.498 101 H N -0.590 118.371 119.070 -0.183 0.000 2.679 101 H HA 0.311 4.867 4.556 -0.000 0.000 0.360 101 H C -2.627 172.539 175.328 -0.269 0.000 1.105 101 H CA -2.888 53.056 56.048 -0.174 0.000 1.196 101 H CB 1.196 30.900 29.762 -0.098 0.000 1.636 101 H HN -0.136 nan 8.280 nan 0.000 0.531 102 P HA 0.098 nan 4.420 nan 0.000 0.268 102 P C -0.320 176.810 177.300 -0.282 0.000 1.205 102 P CA 0.133 62.866 63.100 -0.612 0.000 0.771 102 P CB 0.661 31.585 31.700 -1.293 0.000 0.858 103 T N 3.391 117.839 114.554 -0.177 0.000 2.841 103 T HA 0.396 4.746 4.350 -0.000 0.000 0.285 103 T C -0.634 174.252 174.700 0.310 0.000 0.991 103 T CA -0.528 61.619 62.100 0.079 0.000 0.966 103 T CB 0.571 69.434 68.868 -0.009 0.000 0.962 103 T HN 0.249 nan 8.240 nan 0.000 0.438 104 L N 5.281 126.691 121.223 0.312 0.000 2.272 104 L HA 0.594 4.934 4.340 -0.000 0.000 0.289 104 L C -1.132 175.805 176.870 0.112 0.000 1.032 104 L CA -0.684 54.322 54.840 0.276 0.000 0.810 104 L CB 0.463 42.587 42.059 0.108 0.000 1.205 104 L HN 0.550 nan 8.230 nan 0.000 0.422 105 L N 3.773 125.062 121.223 0.109 0.000 2.334 105 L HA 0.563 4.902 4.340 -0.000 0.000 0.272 105 L C 0.421 177.339 176.870 0.080 0.000 1.020 105 L CA -0.604 54.268 54.840 0.054 0.000 0.812 105 L CB 2.163 44.219 42.059 -0.004 0.000 1.264 105 L HN 0.586 nan 8.230 nan 0.000 0.439 106 T N -1.380 113.219 114.554 0.076 0.000 2.952 106 T HA 0.676 5.025 4.350 -0.000 0.000 0.286 106 T C -0.582 174.160 174.700 0.070 0.000 1.024 106 T CA -0.677 61.459 62.100 0.060 0.000 1.029 106 T CB 2.204 71.095 68.868 0.038 0.000 1.094 106 T HN 0.793 nan 8.240 nan 0.000 0.515 107 E N 0.306 120.533 120.200 0.045 0.000 2.456 107 E HA 0.660 5.010 4.350 -0.000 0.000 0.276 107 E C -0.988 175.610 176.600 -0.003 0.000 0.981 107 E CA -1.654 54.772 56.400 0.044 0.000 0.814 107 E CB 1.525 31.263 29.700 0.062 0.000 1.382 107 E HN 0.858 nan 8.360 nan 0.000 0.459 108 A N 1.075 123.888 122.820 -0.010 0.000 2.304 108 A HA 0.433 4.753 4.320 -0.000 0.000 0.271 108 A C -1.809 175.689 177.584 -0.143 0.000 1.091 108 A CA -1.326 50.654 52.037 -0.094 0.000 0.812 108 A CB -0.093 18.890 19.000 -0.027 0.000 1.056 108 A HN 0.589 nan 8.150 nan 0.000 0.489 109 P HA -0.185 nan 4.420 nan 0.000 0.216 109 P C 0.500 177.752 177.300 -0.080 0.000 1.167 109 P CA 1.473 64.430 63.100 -0.237 0.000 0.933 109 P CB 0.007 31.448 31.700 -0.431 0.000 0.793 110 L N -1.849 119.354 121.223 -0.034 0.000 2.928 110 L HA 0.205 4.545 4.340 -0.000 0.000 0.236 110 L C 0.541 177.448 176.870 0.061 0.000 1.290 110 L CA -0.662 54.199 54.840 0.035 0.000 1.099 110 L CB -1.140 40.954 42.059 0.058 0.000 1.437 110 L HN -0.081 nan 8.230 nan 0.000 0.493 111 N N 2.292 121.027 118.700 0.058 0.000 2.359 111 N HA 0.007 4.747 4.740 -0.000 0.000 0.261 111 N C -2.306 173.274 175.510 0.118 0.000 1.267 111 N CA -0.820 52.286 53.050 0.093 0.000 0.864 111 N CB 0.515 39.061 38.487 0.097 0.000 1.063 111 N HN -0.030 nan 8.380 nan 0.000 0.474 112 P HA 0.021 nan 4.420 nan 0.000 0.264 112 P C 0.401 177.808 177.300 0.178 0.000 1.193 112 P CA -0.023 63.159 63.100 0.137 0.000 0.763 112 P CB 0.486 32.269 31.700 0.137 0.000 0.810 113 K N 2.646 123.153 120.400 0.179 0.000 2.304 113 K HA -0.241 4.079 4.320 -0.000 0.000 0.204 113 K C 1.657 178.440 176.600 0.305 0.000 1.044 113 K CA 1.873 58.342 56.287 0.304 0.000 0.932 113 K CB -0.479 32.064 32.500 0.070 0.000 0.735 113 K HN 0.503 nan 8.250 nan 0.000 0.468 114 A N 1.508 124.447 122.820 0.198 0.000 1.930 114 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 114 A C 1.738 179.430 177.584 0.180 0.000 1.176 114 A CA 1.329 53.466 52.037 0.167 0.000 0.632 114 A CB -0.303 18.778 19.000 0.134 0.000 0.819 114 A HN 0.265 nan 8.150 nan 0.000 0.445 115 N N 0.037 118.892 118.700 0.259 0.000 2.142 115 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 115 N C 1.758 177.456 175.510 0.313 0.000 1.023 115 N CA 1.418 54.708 53.050 0.400 0.000 0.852 115 N CB -0.313 38.434 38.487 0.433 0.000 0.998 115 N HN 0.520 nan 8.380 nan 0.000 0.424 116 R N 0.831 121.458 120.500 0.212 0.000 2.105 116 R HA -0.081 4.259 4.340 -0.000 0.000 0.239 116 R C 1.794 178.123 176.300 0.048 0.000 1.135 116 R CA 1.170 57.338 56.100 0.113 0.000 0.967 116 R CB -0.267 30.047 30.300 0.023 0.000 0.861 116 R HN 0.440 nan 8.270 nan 0.000 0.442 117 E N 0.773 121.003 120.200 0.049 0.000 2.015 117 E HA -0.190 4.159 4.350 -0.000 0.000 0.191 117 E C 1.937 178.542 176.600 0.008 0.000 0.991 117 E CA 0.948 57.370 56.400 0.035 0.000 0.802 117 E CB -0.003 29.749 29.700 0.086 0.000 0.759 117 E HN 0.010 nan 8.360 nan 0.000 0.447 118 K N 1.233 121.579 120.400 -0.090 0.000 2.059 118 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 118 K C 2.027 178.543 176.600 -0.140 0.000 1.050 118 K CA 1.612 57.714 56.287 -0.308 0.000 0.927 118 K CB -0.340 31.578 32.500 -0.969 0.000 0.714 118 K HN 0.089 nan 8.250 nan 0.000 0.447 119 M N -0.079 119.552 119.600 0.052 0.000 2.080 119 M HA -0.213 4.266 4.480 -0.000 0.000 0.260 119 M C 1.489 177.768 176.300 -0.034 0.000 1.068 119 M CA 2.439 57.859 55.300 0.199 0.000 1.109 119 M CB -0.333 32.439 32.600 0.287 0.000 1.342 119 M HN 0.305 nan 8.290 nan 0.000 0.405 120 T N -0.660 113.872 114.554 -0.036 0.000 2.777 120 T HA -0.220 4.130 4.350 -0.000 0.000 0.266 120 T C 1.607 176.238 174.700 -0.115 0.000 1.040 120 T CA 1.593 63.634 62.100 -0.098 0.000 1.141 120 T CB -0.505 68.383 68.868 0.034 0.000 0.868 120 T HN 0.576 nan 8.240 nan 0.000 0.444 121 Q N 0.923 120.734 119.800 0.019 0.000 2.030 121 Q HA -0.103 4.236 4.340 -0.000 0.000 0.204 121 Q C 2.339 178.357 176.000 0.031 0.000 0.986 121 Q CA 1.497 57.345 55.803 0.075 0.000 0.843 121 Q CB -0.414 28.407 28.738 0.139 0.000 0.904 121 Q HN 0.529 nan 8.270 nan 0.000 0.420 122 I N 0.331 120.933 120.570 0.053 0.000 2.163 122 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 122 I C 2.461 178.669 176.117 0.153 0.000 1.085 122 I CA 1.109 62.509 61.300 0.168 0.000 1.347 122 I CB -0.349 37.856 38.000 0.342 0.000 1.044 122 I HN 0.437 nan 8.210 nan 0.000 0.408 123 M N -0.575 118.960 119.600 -0.107 0.000 2.279 123 M HA -0.177 4.303 4.480 -0.000 0.000 0.264 123 M C 2.173 178.322 176.300 -0.252 0.000 1.062 123 M CA 1.891 57.044 55.300 -0.245 0.000 1.099 123 M CB -0.757 31.500 32.600 -0.572 0.000 1.394 123 M HN 0.157 nan 8.290 nan 0.000 0.426 124 F N 0.463 120.294 119.950 -0.198 0.000 2.243 124 F HA -0.004 4.523 4.527 -0.000 0.000 0.287 124 F C 2.369 178.124 175.800 -0.075 0.000 1.067 124 F CA 0.887 58.729 58.000 -0.264 0.000 1.304 124 F CB -0.594 37.921 39.000 -0.808 0.000 1.087 124 F HN 0.194 nan 8.300 nan 0.000 0.513 125 E N -0.911 119.387 120.200 0.163 0.000 2.216 125 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 125 E C 1.650 178.312 176.600 0.102 0.000 0.988 125 E CA 1.541 58.036 56.400 0.158 0.000 0.834 125 E CB -0.227 29.576 29.700 0.171 0.000 0.772 125 E HN 0.285 nan 8.360 nan 0.000 0.479 126 T N -0.300 114.317 114.554 0.104 0.000 3.040 126 T HA 0.090 4.440 4.350 -0.000 0.000 0.252 126 T C 0.908 175.490 174.700 -0.197 0.000 1.064 126 T CA 0.378 62.457 62.100 -0.035 0.000 1.110 126 T CB 0.105 68.948 68.868 -0.041 0.000 0.921 126 T HN 0.054 nan 8.240 nan 0.000 0.480 127 F N 1.133 121.135 119.950 0.087 0.000 2.682 127 F HA 0.404 4.930 4.527 -0.000 0.000 0.308 127 F C 1.017 176.799 175.800 -0.029 0.000 1.093 127 F CA -0.718 57.317 58.000 0.057 0.000 1.244 127 F CB -0.296 38.740 39.000 0.059 0.000 1.052 127 F HN 0.084 nan 8.300 nan 0.000 0.573 128 N N 1.703 120.485 118.700 0.136 0.000 2.714 128 N HA -0.177 4.563 4.740 -0.000 0.000 0.252 128 N C -0.436 175.101 175.510 0.045 0.000 1.014 128 N CA -0.106 53.003 53.050 0.099 0.000 0.735 128 N CB -0.567 37.958 38.487 0.064 0.000 0.924 128 N HN 0.081 nan 8.380 nan 0.000 0.540 129 V N -1.955 117.958 119.914 -0.001 0.000 2.963 129 V HA 0.193 4.313 4.120 -0.000 0.000 0.306 129 V C -0.926 175.167 176.094 -0.002 0.000 1.077 129 V CA -0.927 61.304 62.300 -0.115 0.000 1.124 129 V CB 0.644 32.297 31.823 -0.283 0.000 0.987 129 V HN 0.083 nan 8.190 nan 0.000 0.487 130 P HA 0.164 nan 4.420 nan 0.000 0.217 130 P C 0.271 177.571 177.300 -0.001 0.000 1.154 130 P CA 1.771 64.835 63.100 -0.059 0.000 0.841 130 P CB 0.260 31.859 31.700 -0.168 0.000 0.788 131 A N -1.414 121.322 122.820 -0.141 0.000 2.612 131 A HA 0.779 5.099 4.320 -0.000 0.000 0.293 131 A C -1.038 176.425 177.584 -0.203 0.000 1.075 131 A CA -0.536 51.447 52.037 -0.090 0.000 0.680 131 A CB 0.994 19.788 19.000 -0.342 0.000 1.279 131 A HN 0.102 nan 8.150 nan 0.000 0.411 132 M N -0.324 119.326 119.600 0.084 0.000 2.813 132 M HA 0.928 5.408 4.480 -0.000 0.000 0.270 132 M C -1.388 175.206 176.300 0.489 0.000 1.267 132 M CA -0.558 54.840 55.300 0.163 0.000 0.822 132 M CB 1.673 34.111 32.600 -0.269 0.000 1.671 132 M HN 1.160 nan 8.290 nan 0.000 0.468 133 Y N -0.361 120.120 120.300 0.302 0.000 2.592 133 Y HA 0.754 5.303 4.550 -0.001 0.000 0.334 133 Y C -2.232 173.745 175.900 0.129 0.000 1.136 133 Y CA -0.883 57.342 58.100 0.210 0.000 1.042 133 Y CB 2.031 40.637 38.460 0.243 0.000 1.325 133 Y HN 0.753 nan 8.280 nan 0.000 0.457 134 V N 4.037 123.881 119.914 -0.116 0.000 2.531 134 V HA 0.906 5.025 4.120 -0.000 0.000 0.301 134 V C -0.429 175.734 176.094 0.116 0.000 1.034 134 V CA -0.397 61.925 62.300 0.037 0.000 0.865 134 V CB 1.206 32.996 31.823 -0.055 0.000 0.995 134 V HN 0.923 nan 8.190 nan 0.000 0.424 135 A N 4.507 127.446 122.820 0.199 0.000 2.330 135 A HA 0.932 5.252 4.320 -0.000 0.000 0.329 135 A C -0.814 176.801 177.584 0.051 0.000 1.135 135 A CA -0.673 51.460 52.037 0.160 0.000 0.817 135 A CB 0.952 20.025 19.000 0.121 0.000 1.269 135 A HN 0.678 nan 8.150 nan 0.000 0.469 136 I N 1.795 122.373 120.570 0.014 0.000 2.379 136 I HA 0.115 4.285 4.170 -0.000 0.000 0.290 136 I C 1.480 177.557 176.117 -0.067 0.000 1.063 136 I CA 0.417 61.699 61.300 -0.029 0.000 1.351 136 I CB 0.542 38.521 38.000 -0.035 0.000 1.410 136 I HN 0.874 nan 8.210 nan 0.000 0.505 137 Q N 4.947 124.712 119.800 -0.059 0.000 1.991 137 Q HA -0.340 4.000 4.340 -0.000 0.000 0.213 137 Q C 2.204 178.152 176.000 -0.087 0.000 1.022 137 Q CA 2.782 58.550 55.803 -0.059 0.000 0.877 137 Q CB -0.313 28.398 28.738 -0.044 0.000 0.970 137 Q HN 0.884 nan 8.270 nan 0.000 0.414 138 A N 0.103 122.863 122.820 -0.100 0.000 1.948 138 A HA -0.198 4.121 4.320 -0.000 0.000 0.220 138 A C 2.346 179.839 177.584 -0.152 0.000 1.177 138 A CA 1.838 53.814 52.037 -0.101 0.000 0.636 138 A CB -0.865 18.079 19.000 -0.093 0.000 0.815 138 A HN 0.262 nan 8.150 nan 0.000 0.449 139 V N 0.054 119.847 119.914 -0.201 0.000 2.343 139 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 139 V C 2.535 178.328 176.094 -0.502 0.000 1.051 139 V CA 1.903 63.983 62.300 -0.366 0.000 1.036 139 V CB -0.810 30.793 31.823 -0.367 0.000 0.654 139 V HN 0.586 nan 8.190 nan 0.000 0.451 140 L N -0.214 120.826 121.223 -0.305 0.000 2.042 140 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 140 L C 2.635 179.437 176.870 -0.113 0.000 1.076 140 L CA 1.762 56.487 54.840 -0.192 0.000 0.749 140 L CB -0.627 41.371 42.059 -0.101 0.000 0.893 140 L HN 0.310 nan 8.230 nan 0.000 0.432 141 S N -0.288 115.354 115.700 -0.096 0.000 2.402 141 S HA -0.142 4.327 4.470 -0.000 0.000 0.229 141 S C 1.764 176.340 174.600 -0.040 0.000 1.021 141 S CA 0.957 59.133 58.200 -0.039 0.000 0.974 141 S CB -0.168 63.013 63.200 -0.031 0.000 0.800 141 S HN 0.206 nan 8.310 nan 0.000 0.484 142 L N 0.949 122.109 121.223 -0.106 0.000 1.988 142 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 142 L C 1.822 178.698 176.870 0.009 0.000 1.071 142 L CA 1.770 56.562 54.840 -0.079 0.000 0.744 142 L CB -1.041 40.930 42.059 -0.146 0.000 0.893 142 L HN 0.392 nan 8.230 nan 0.000 0.433 143 Y N -0.371 119.892 120.300 -0.063 0.000 2.102 143 Y HA -0.397 4.153 4.550 -0.000 0.000 0.280 143 Y C 2.542 178.404 175.900 -0.062 0.000 1.178 143 Y CA 0.738 58.791 58.100 -0.078 0.000 1.146 143 Y CB -0.664 37.729 38.460 -0.111 0.000 0.968 143 Y HN 0.413 nan 8.280 nan 0.000 0.504 144 A N 0.127 123.017 122.820 0.116 0.000 1.958 144 A HA -0.312 4.008 4.320 -0.000 0.000 0.221 144 A C 2.263 179.876 177.584 0.049 0.000 1.178 144 A CA 2.389 54.462 52.037 0.060 0.000 0.642 144 A CB -1.019 18.011 19.000 0.050 0.000 0.816 144 A HN 0.538 nan 8.150 nan 0.000 0.453 145 S N -2.259 113.471 115.700 0.049 0.000 2.593 145 S HA 0.379 4.849 4.470 -0.000 0.000 0.217 145 S C 1.376 175.998 174.600 0.036 0.000 0.966 145 S CA 1.087 59.311 58.200 0.039 0.000 0.914 145 S CB -0.237 62.983 63.200 0.034 0.000 0.776 145 S HN 2.050 nan 8.310 nan 0.000 0.523 146 G N 0.937 109.763 108.800 0.044 0.000 2.141 146 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.242 146 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.242 146 G C 0.039 174.960 174.900 0.035 0.000 0.982 146 G CA 0.002 45.117 45.100 0.026 0.000 0.662 146 G HN 0.627 nan 8.290 nan 0.000 0.527 147 R N -0.717 119.818 120.500 0.059 0.000 2.758 147 R HA 0.720 5.059 4.340 -0.000 0.000 0.265 147 R C 1.239 177.594 176.300 0.091 0.000 1.016 147 R CA 0.006 56.137 56.100 0.052 0.000 1.040 147 R CB 1.116 31.438 30.300 0.037 0.000 1.152 147 R HN 0.318 nan 8.270 nan 0.000 0.503 148 T N -3.548 111.038 114.554 0.054 0.000 3.144 148 T HA 0.211 4.561 4.350 -0.000 0.000 0.290 148 T C 0.047 174.741 174.700 -0.011 0.000 0.966 148 T CA -0.201 61.933 62.100 0.056 0.000 0.907 148 T CB 0.553 69.439 68.868 0.029 0.000 1.152 148 T HN 0.412 nan 8.240 nan 0.000 0.532 149 T N 0.706 115.265 114.554 0.010 0.000 2.933 149 T HA 0.744 5.094 4.350 -0.000 0.000 0.305 149 T C -0.348 174.384 174.700 0.054 0.000 1.092 149 T CA -0.063 62.066 62.100 0.048 0.000 1.008 149 T CB 1.705 70.625 68.868 0.087 0.000 1.102 149 T HN 0.889 nan 8.240 nan 0.000 0.469 150 G N 1.202 110.037 108.800 0.058 0.000 2.347 150 G HA2 0.313 4.272 3.960 -0.000 0.000 0.321 150 G HA3 0.313 4.272 3.960 -0.000 0.000 0.321 150 G C -1.923 172.978 174.900 0.002 0.000 1.412 150 G CA -0.983 44.134 45.100 0.029 0.000 0.990 150 G HN 0.894 nan 8.290 nan 0.000 0.637 151 I N 0.865 121.424 120.570 -0.018 0.000 2.354 151 I HA 0.644 4.814 4.170 -0.000 0.000 0.292 151 I C -0.055 176.052 176.117 -0.018 0.000 0.989 151 I CA -1.024 60.256 61.300 -0.034 0.000 1.188 151 I CB 1.262 39.220 38.000 -0.069 0.000 1.342 151 I HN 0.387 nan 8.210 nan 0.000 0.457 152 V N 7.878 127.780 119.914 -0.020 0.000 2.539 152 V HA 0.305 4.425 4.120 -0.000 0.000 0.292 152 V C -0.272 175.822 176.094 0.001 0.000 1.045 152 V CA -0.677 61.616 62.300 -0.012 0.000 0.945 152 V CB 1.592 33.398 31.823 -0.027 0.000 0.993 152 V HN 0.549 nan 8.190 nan 0.000 0.464 153 L N 3.947 125.176 121.223 0.010 0.000 2.294 153 L HA 0.620 4.960 4.340 -0.000 0.000 0.283 153 L C -0.742 176.139 176.870 0.018 0.000 1.015 153 L CA 0.146 54.995 54.840 0.015 0.000 0.831 153 L CB 1.209 43.278 42.059 0.016 0.000 1.217 153 L HN 0.632 nan 8.230 nan 0.000 0.420 154 D N 2.927 123.348 120.400 0.035 0.000 2.464 154 D HA 0.313 4.953 4.640 -0.000 0.000 0.243 154 D C -1.186 175.139 176.300 0.041 0.000 1.104 154 D CA 0.177 54.200 54.000 0.039 0.000 0.883 154 D CB 1.212 42.044 40.800 0.053 0.000 1.050 154 D HN 0.421 nan 8.370 nan 0.000 0.524 155 S N 2.188 117.895 115.700 0.011 0.000 2.498 155 S HA 0.789 5.258 4.470 -0.000 0.000 0.317 155 S C 0.304 174.900 174.600 -0.006 0.000 1.090 155 S CA -0.373 57.825 58.200 -0.004 0.000 1.089 155 S CB 1.085 64.275 63.200 -0.017 0.000 0.997 155 S HN 0.451 nan 8.310 nan 0.000 0.470 156 G N 2.880 111.674 108.800 -0.010 0.000 3.387 156 G HA2 0.249 4.209 3.960 -0.000 0.000 0.194 156 G HA3 0.249 4.209 3.960 -0.000 0.000 0.194 156 G C 0.030 174.911 174.900 -0.031 0.000 1.417 156 G CA -0.033 45.050 45.100 -0.027 0.000 0.777 156 G HN 0.621 nan 8.290 nan 0.000 0.721 157 D N -1.480 118.895 120.400 -0.042 0.000 2.338 157 D HA 0.189 4.828 4.640 -0.000 0.000 0.208 157 D C 2.007 178.259 176.300 -0.079 0.000 0.997 157 D CA 1.282 55.249 54.000 -0.054 0.000 0.880 157 D CB 0.288 41.054 40.800 -0.056 0.000 0.980 157 D HN 0.369 nan 8.370 nan 0.000 0.509 158 G N -0.527 108.227 108.800 -0.077 0.000 2.727 158 G HA2 0.348 4.308 3.960 -0.000 0.000 0.207 158 G HA3 0.348 4.308 3.960 -0.000 0.000 0.207 158 G C 0.065 174.976 174.900 0.018 0.000 1.060 158 G CA 0.463 45.500 45.100 -0.105 0.000 0.814 158 G HN 0.221 nan 8.290 nan 0.000 0.576 159 V N -2.806 117.112 119.914 0.008 0.000 3.188 159 V HA 0.841 4.961 4.120 -0.000 0.000 0.305 159 V C -1.005 175.044 176.094 -0.075 0.000 1.232 159 V CA -0.836 61.447 62.300 -0.028 0.000 1.043 159 V CB 1.442 33.243 31.823 -0.036 0.000 1.068 159 V HN -0.092 nan 8.190 nan 0.000 0.439 160 T N 0.811 115.254 114.554 -0.185 0.000 2.861 160 T HA 0.715 5.065 4.350 -0.000 0.000 0.287 160 T C -1.214 173.315 174.700 -0.284 0.000 1.003 160 T CA -0.232 61.779 62.100 -0.149 0.000 0.977 160 T CB 1.101 69.888 68.868 -0.134 0.000 0.996 160 T HN 0.938 nan 8.240 nan 0.000 0.448 161 H N 1.340 120.385 119.070 -0.041 0.000 2.637 161 H HA 0.480 5.035 4.556 -0.000 0.000 0.363 161 H C -0.507 174.792 175.328 -0.047 0.000 1.131 161 H CA -0.689 55.334 56.048 -0.042 0.000 1.183 161 H CB 1.272 31.014 29.762 -0.032 0.000 1.637 161 H HN 0.473 nan 8.280 nan 0.000 0.531 162 N N 1.514 120.258 118.700 0.073 0.000 2.469 162 N HA 0.395 5.135 4.740 -0.000 0.000 0.253 162 N C -1.489 174.032 175.510 0.018 0.000 0.970 162 N CA -0.427 52.633 53.050 0.017 0.000 0.940 162 N CB 1.693 40.164 38.487 -0.026 0.000 1.128 162 N HN 0.140 nan 8.380 nan 0.000 0.503 163 V N 3.629 123.542 119.914 -0.001 0.000 2.340 163 V HA 0.364 4.484 4.120 -0.000 0.000 0.277 163 V C -2.319 173.751 176.094 -0.040 0.000 1.017 163 V CA -1.879 60.406 62.300 -0.025 0.000 0.820 163 V CB 1.205 33.005 31.823 -0.038 0.000 1.028 163 V HN 0.524 nan 8.190 nan 0.000 0.436 164 P HA 0.217 nan 4.420 nan 0.000 0.262 164 P C -0.502 176.795 177.300 -0.005 0.000 1.199 164 P CA 0.695 63.764 63.100 -0.051 0.000 0.763 164 P CB 0.348 31.988 31.700 -0.099 0.000 0.790 165 I N 4.152 124.734 120.570 0.021 0.000 2.465 165 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 165 I C -0.700 175.503 176.117 0.144 0.000 1.014 165 I CA -0.914 60.419 61.300 0.056 0.000 1.093 165 I CB 1.932 39.922 38.000 -0.017 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.577 125.903 120.300 0.043 0.000 2.327 166 Y HA 0.265 4.815 4.550 -0.001 0.000 0.325 166 Y C 0.130 176.083 175.900 0.090 0.000 0.999 166 Y CA -0.423 57.712 58.100 0.059 0.000 1.195 166 Y CB 0.959 39.459 38.460 0.068 0.000 1.132 166 Y HN 0.708 nan 8.280 nan 0.000 0.455 167 E N 4.109 124.037 120.200 -0.453 0.000 2.476 167 E HA -0.273 4.076 4.350 -0.000 0.000 0.251 167 E C 0.956 177.436 176.600 -0.200 0.000 1.130 167 E CA 0.969 57.141 56.400 -0.379 0.000 0.736 167 E CB -1.481 27.899 29.700 -0.533 0.000 1.298 167 E HN 1.284 nan 8.360 nan 0.000 0.400 168 G N -0.990 107.724 108.800 -0.143 0.000 2.175 168 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.244 168 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.244 168 G C -0.183 174.509 174.900 -0.347 0.000 0.982 168 G CA 0.460 45.438 45.100 -0.203 0.000 0.641 168 G HN 0.352 nan 8.290 nan 0.000 0.527 169 Y N 0.830 121.162 120.300 0.054 0.000 2.350 169 Y HA 0.640 5.190 4.550 -0.000 0.000 0.338 169 Y C 0.680 176.622 175.900 0.071 0.000 0.961 169 Y CA -0.602 57.547 58.100 0.082 0.000 1.100 169 Y CB 1.972 40.508 38.460 0.126 0.000 1.179 169 Y HN 0.429 nan 8.280 nan 0.000 0.454 170 A N 4.141 127.089 122.820 0.212 0.000 2.445 170 A HA 0.420 4.739 4.320 -0.000 0.000 0.242 170 A C -0.498 177.167 177.584 0.135 0.000 1.075 170 A CA -0.304 51.803 52.037 0.116 0.000 0.777 170 A CB 0.101 19.137 19.000 0.060 0.000 1.013 170 A HN 0.836 nan 8.150 nan 0.000 0.493 171 L N 3.701 124.970 121.223 0.076 0.000 2.353 171 L HA 0.233 4.573 4.340 -0.000 0.000 0.269 171 L C -1.783 175.087 176.870 -0.000 0.000 1.085 171 L CA -1.571 53.313 54.840 0.073 0.000 0.938 171 L CB 1.057 43.117 42.059 0.002 0.000 1.312 171 L HN 0.524 nan 8.230 nan 0.000 0.429 172 P HA -0.225 nan 4.420 nan 0.000 0.216 172 P C 1.435 178.772 177.300 0.062 0.000 1.150 172 P CA 1.416 64.561 63.100 0.075 0.000 0.843 172 P CB -0.080 31.683 31.700 0.104 0.000 0.787 173 H N -1.170 117.901 119.070 0.002 0.000 2.521 173 H HA 0.179 4.735 4.556 -0.000 0.000 0.286 173 H C 1.331 176.649 175.328 -0.017 0.000 1.034 173 H CA 1.456 57.498 56.048 -0.009 0.000 1.278 173 H CB -0.837 28.916 29.762 -0.015 0.000 1.386 173 H HN 0.089 nan 8.280 nan 0.000 0.567 174 A N 1.362 123.869 122.820 -0.523 0.000 2.303 174 A HA 0.281 4.601 4.320 -0.000 0.000 0.217 174 A C 1.211 178.682 177.584 -0.188 0.000 1.205 174 A CA -0.505 51.295 52.037 -0.396 0.000 0.875 174 A CB 0.008 18.698 19.000 -0.517 0.000 0.910 174 A HN 0.215 nan 8.150 nan 0.000 0.501 175 I N 1.519 122.019 120.570 -0.116 0.000 2.813 175 I HA 0.053 4.223 4.170 -0.000 0.000 0.287 175 I C -0.018 176.092 176.117 -0.013 0.000 1.196 175 I CA 0.638 61.917 61.300 -0.036 0.000 1.421 175 I CB 0.487 38.490 38.000 0.006 0.000 1.365 175 I HN 0.223 nan 8.210 nan 0.000 0.591 176 M N 6.196 125.806 119.600 0.016 0.000 2.327 176 M HA 0.425 4.905 4.480 -0.000 0.000 0.298 176 M C -0.631 175.662 176.300 -0.011 0.000 1.065 176 M CA -0.496 54.797 55.300 -0.012 0.000 0.916 176 M CB 2.034 34.604 32.600 -0.050 0.000 1.630 176 M HN 0.535 nan 8.290 nan 0.000 0.442 177 R N 2.988 123.442 120.500 -0.077 0.000 2.437 177 R HA 0.737 5.077 4.340 -0.000 0.000 0.310 177 R C -1.832 174.326 176.300 -0.237 0.000 0.955 177 R CA -0.508 55.444 56.100 -0.247 0.000 0.851 177 R CB 1.569 31.795 30.300 -0.124 0.000 1.161 177 R HN 0.819 nan 8.270 nan 0.000 0.446 178 L N 5.190 126.235 121.223 -0.296 0.000 2.415 178 L HA 0.376 4.715 4.340 -0.000 0.000 0.268 178 L C -1.001 175.744 176.870 -0.208 0.000 0.984 178 L CA -0.574 54.138 54.840 -0.213 0.000 0.853 178 L CB 1.865 43.814 42.059 -0.183 0.000 1.215 178 L HN 0.830 nan 8.230 nan 0.000 0.419 179 D N 6.231 126.511 120.400 -0.201 0.000 2.767 179 D HA 0.182 4.821 4.640 -0.000 0.000 0.231 179 D C -0.386 175.868 176.300 -0.077 0.000 1.105 179 D CA 0.212 54.110 54.000 -0.169 0.000 1.024 179 D CB 0.367 40.901 40.800 -0.444 0.000 1.123 179 D HN 0.211 nan 8.370 nan 0.000 0.470 180 L N -0.358 120.820 121.223 -0.074 0.000 2.516 180 L HA 0.684 5.024 4.340 -0.000 0.000 0.267 180 L C -1.455 175.376 176.870 -0.065 0.000 0.957 180 L CA -0.471 54.328 54.840 -0.068 0.000 0.860 180 L CB 1.763 43.757 42.059 -0.109 0.000 1.265 180 L HN 0.058 nan 8.230 nan 0.000 0.403 181 A N 3.199 125.996 122.820 -0.038 0.000 3.281 181 A HA 0.717 5.036 4.320 -0.000 0.000 0.302 181 A C 0.913 178.495 177.584 -0.003 0.000 1.115 181 A CA -0.065 51.956 52.037 -0.025 0.000 0.595 181 A CB -0.533 18.450 19.000 -0.028 0.000 1.518 181 A HN 1.488 nan 8.150 nan 0.000 0.674 182 G N 0.070 108.872 108.800 0.005 0.000 2.855 182 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.227 182 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.227 182 G C 1.454 176.355 174.900 0.002 0.000 1.245 182 G CA 1.966 47.072 45.100 0.010 0.000 0.781 182 G HN 0.832 nan 8.290 nan 0.000 0.666 183 R N 0.246 120.723 120.500 -0.038 0.000 2.094 183 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 183 R C 2.475 178.762 176.300 -0.022 0.000 1.137 183 R CA 1.978 58.047 56.100 -0.052 0.000 0.943 183 R CB -0.584 29.640 30.300 -0.127 0.000 0.850 183 R HN 0.451 nan 8.270 nan 0.000 0.433 184 D N 0.114 120.501 120.400 -0.022 0.000 2.127 184 D HA -0.208 4.432 4.640 -0.000 0.000 0.190 184 D C 1.748 178.075 176.300 0.046 0.000 1.000 184 D CA 1.248 55.249 54.000 0.001 0.000 0.839 184 D CB -0.236 40.553 40.800 -0.018 0.000 0.955 184 D HN 0.025 nan 8.370 nan 0.000 0.446 185 L N 0.564 121.818 121.223 0.052 0.000 2.079 185 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 185 L C 2.393 179.333 176.870 0.115 0.000 1.081 185 L CA 1.615 56.520 54.840 0.108 0.000 0.752 185 L CB -1.221 40.911 42.059 0.121 0.000 0.896 185 L HN 0.098 nan 8.230 nan 0.000 0.433 186 T N -0.855 113.737 114.554 0.064 0.000 2.614 186 T HA -0.173 4.177 4.350 -0.000 0.000 0.263 186 T C 1.513 176.218 174.700 0.008 0.000 1.055 186 T CA 1.525 63.635 62.100 0.017 0.000 1.162 186 T CB -0.234 68.633 68.868 -0.002 0.000 0.863 186 T HN 0.311 nan 8.240 nan 0.000 0.414 187 D N 0.087 120.503 120.400 0.027 0.000 2.133 187 D HA -0.130 4.509 4.640 -0.000 0.000 0.192 187 D C 1.767 178.106 176.300 0.066 0.000 1.001 187 D CA 1.215 55.236 54.000 0.035 0.000 0.844 187 D CB -0.480 40.344 40.800 0.040 0.000 0.944 187 D HN 0.412 nan 8.370 nan 0.000 0.447 188 Y N 1.199 121.483 120.300 -0.026 0.000 2.224 188 Y HA -0.173 4.377 4.550 -0.000 0.000 0.289 188 Y C 2.122 177.999 175.900 -0.040 0.000 1.146 188 Y CA 0.806 58.892 58.100 -0.023 0.000 1.182 188 Y CB -0.478 37.974 38.460 -0.013 0.000 0.983 188 Y HN -0.061 nan 8.280 nan 0.000 0.524 189 L N 0.025 121.176 121.223 -0.119 0.000 2.191 189 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 189 L C 2.049 178.758 176.870 -0.269 0.000 1.103 189 L CA 1.740 56.433 54.840 -0.245 0.000 0.769 189 L CB -0.591 41.370 42.059 -0.164 0.000 0.908 189 L HN 0.311 nan 8.230 nan 0.000 0.438 190 M N -1.125 118.364 119.600 -0.186 0.000 2.200 190 M HA -0.183 4.296 4.480 -0.000 0.000 0.265 190 M C 2.273 178.533 176.300 -0.067 0.000 1.066 190 M CA 1.532 56.758 55.300 -0.123 0.000 1.127 190 M CB -0.476 32.110 32.600 -0.023 0.000 1.379 190 M HN 0.212 nan 8.290 nan 0.000 0.420 191 K N 1.692 122.023 120.400 -0.115 0.000 2.002 191 K HA -0.160 4.159 4.320 -0.000 0.000 0.209 191 K C 1.944 178.451 176.600 -0.155 0.000 1.048 191 K CA 1.594 57.822 56.287 -0.098 0.000 0.930 191 K CB -0.250 32.207 32.500 -0.071 0.000 0.714 191 K HN 0.484 nan 8.250 nan 0.000 0.438 192 I N -1.278 119.096 120.570 -0.327 0.000 2.252 192 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 192 I C 2.007 178.044 176.117 -0.133 0.000 1.102 192 I CA 1.143 62.268 61.300 -0.291 0.000 1.385 192 I CB -0.402 37.313 38.000 -0.475 0.000 1.064 192 I HN 0.107 nan 8.210 nan 0.000 0.414 193 L N 1.010 122.169 121.223 -0.105 0.000 2.079 193 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 193 L C 2.752 179.733 176.870 0.185 0.000 1.081 193 L CA 2.097 56.974 54.840 0.062 0.000 0.752 193 L CB -0.904 41.139 42.059 -0.026 0.000 0.896 193 L HN 0.375 nan 8.230 nan 0.000 0.433 194 T N -0.699 113.936 114.554 0.135 0.000 2.746 194 T HA -0.191 4.158 4.350 -0.000 0.000 0.267 194 T C 1.681 176.402 174.700 0.034 0.000 1.039 194 T CA 1.298 63.471 62.100 0.123 0.000 1.142 194 T CB -0.088 68.835 68.868 0.091 0.000 0.866 194 T HN 0.388 nan 8.240 nan 0.000 0.444 195 E N 0.354 120.551 120.200 -0.006 0.000 2.204 195 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 195 E C 2.337 178.910 176.600 -0.045 0.000 0.989 195 E CA 0.507 56.887 56.400 -0.033 0.000 0.824 195 E CB -0.034 29.635 29.700 -0.051 0.000 0.756 195 E HN 0.085 nan 8.360 nan 0.000 0.477 196 R N -0.159 120.325 120.500 -0.027 0.000 2.120 196 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 196 R C 1.391 177.582 176.300 -0.181 0.000 1.123 196 R CA 2.024 58.092 56.100 -0.052 0.000 0.975 196 R CB -0.216 30.126 30.300 0.070 0.000 0.866 196 R HN 0.266 nan 8.270 nan 0.000 0.446 197 G N -3.194 105.495 108.800 -0.185 0.000 3.134 197 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.195 197 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.195 197 G C -0.253 174.493 174.900 -0.257 0.000 1.054 197 G CA -0.107 44.825 45.100 -0.279 0.000 0.828 197 G HN 0.221 nan 8.290 nan 0.000 0.462 198 Y N 1.418 121.742 120.300 0.039 0.000 2.335 198 Y HA 0.577 5.127 4.550 -0.000 0.000 0.348 198 Y C 1.068 176.955 175.900 -0.021 0.000 1.280 198 Y CA 0.652 58.761 58.100 0.015 0.000 1.504 198 Y CB 0.952 39.507 38.460 0.159 0.000 1.366 198 Y HN 0.145 nan 8.280 nan 0.000 0.621 199 S N 1.423 117.078 115.700 -0.076 0.000 2.774 199 S HA 0.589 5.059 4.470 -0.000 0.000 0.297 199 S C -1.715 172.691 174.600 -0.324 0.000 1.143 199 S CA -0.627 57.511 58.200 -0.104 0.000 1.090 199 S CB -0.475 62.671 63.200 -0.090 0.000 1.019 199 S HN 0.430 nan 8.310 nan 0.000 0.482 200 F N 4.173 124.140 119.950 0.029 0.000 2.496 200 F HA 0.558 5.085 4.527 -0.000 0.000 0.341 200 F C 0.610 176.414 175.800 0.006 0.000 1.134 200 F CA -0.583 57.424 58.000 0.012 0.000 0.968 200 F CB 1.929 40.925 39.000 -0.006 0.000 1.205 200 F HN 0.368 nan 8.300 nan 0.000 0.436 201 V N -0.251 119.746 119.914 0.139 0.000 3.155 201 V HA 0.039 4.159 4.120 -0.000 0.000 0.225 201 V C 0.770 176.908 176.094 0.073 0.000 1.462 201 V CA 0.257 62.610 62.300 0.088 0.000 1.270 201 V CB 0.588 32.441 31.823 0.049 0.000 1.112 201 V HN 0.655 nan 8.190 nan 0.000 0.479 202 T N 1.929 116.521 114.554 0.064 0.000 2.932 202 T HA 0.092 4.442 4.350 -0.000 0.000 0.312 202 T C 1.545 176.286 174.700 0.068 0.000 1.071 202 T CA 1.040 63.172 62.100 0.053 0.000 1.128 202 T CB 1.272 70.163 68.868 0.038 0.000 0.984 202 T HN 0.602 nan 8.240 nan 0.000 0.549 203 T N 2.228 116.815 114.554 0.056 0.000 2.759 203 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 203 T C 2.282 177.020 174.700 0.062 0.000 1.042 203 T CA 1.028 63.163 62.100 0.059 0.000 1.140 203 T CB -0.372 68.526 68.868 0.051 0.000 0.864 203 T HN 0.683 nan 8.240 nan 0.000 0.455 204 A N 1.799 124.653 122.820 0.057 0.000 1.972 204 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 204 A C 2.209 179.842 177.584 0.083 0.000 1.169 204 A CA 1.346 53.417 52.037 0.058 0.000 0.635 204 A CB -0.473 18.553 19.000 0.044 0.000 0.810 204 A HN 0.624 nan 8.150 nan 0.000 0.446 205 E N -1.044 119.220 120.200 0.105 0.000 2.371 205 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 205 E C 2.081 178.787 176.600 0.176 0.000 1.012 205 E CA 0.307 56.817 56.400 0.183 0.000 0.860 205 E CB -0.063 29.761 29.700 0.207 0.000 0.811 205 E HN 0.616 nan 8.360 nan 0.000 0.502 206 R N 1.312 121.876 120.500 0.107 0.000 2.096 206 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 206 R C 1.829 178.149 176.300 0.034 0.000 1.127 206 R CA 1.202 57.339 56.100 0.061 0.000 0.968 206 R CB 0.175 30.508 30.300 0.055 0.000 0.861 206 R HN 0.015 nan 8.270 nan 0.000 0.440 207 E N 0.479 120.711 120.200 0.053 0.000 2.152 207 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 207 E C 1.995 178.618 176.600 0.039 0.000 0.983 207 E CA 0.845 57.271 56.400 0.043 0.000 0.818 207 E CB -0.013 29.720 29.700 0.055 0.000 0.758 207 E HN 0.465 nan 8.360 nan 0.000 0.467 208 I N 0.586 121.197 120.570 0.069 0.000 2.076 208 I HA -0.273 3.897 4.170 -0.000 0.000 0.237 208 I C 2.414 178.482 176.117 -0.082 0.000 1.059 208 I CA 0.990 62.338 61.300 0.080 0.000 1.317 208 I CB -0.810 37.319 38.000 0.216 0.000 1.037 208 I HN -0.075 nan 8.210 nan 0.000 0.398 209 V N 0.972 120.770 119.914 -0.193 0.000 2.370 209 V HA -0.349 3.770 4.120 -0.000 0.000 0.252 209 V C 2.658 178.617 176.094 -0.225 0.000 1.068 209 V CA 2.199 64.277 62.300 -0.371 0.000 1.061 209 V CB -1.036 30.560 31.823 -0.378 0.000 0.656 209 V HN 0.432 nan 8.190 nan 0.000 0.455 210 R N -0.082 120.351 120.500 -0.112 0.000 2.105 210 R HA -0.240 4.100 4.340 -0.000 0.000 0.239 210 R C 2.113 178.376 176.300 -0.062 0.000 1.135 210 R CA 2.212 58.273 56.100 -0.064 0.000 0.967 210 R CB -0.338 29.949 30.300 -0.021 0.000 0.861 210 R HN 0.622 nan 8.270 nan 0.000 0.442 211 D N -0.183 120.188 120.400 -0.049 0.000 2.183 211 D HA -0.067 4.573 4.640 -0.000 0.000 0.203 211 D C 1.768 178.038 176.300 -0.050 0.000 0.969 211 D CA 0.883 54.886 54.000 0.005 0.000 0.842 211 D CB 0.089 40.957 40.800 0.113 0.000 0.957 211 D HN 0.274 nan 8.370 nan 0.000 0.484 212 I N 0.057 120.460 120.570 -0.277 0.000 2.493 212 I HA -0.170 4.000 4.170 -0.000 0.000 0.254 212 I C 2.371 178.387 176.117 -0.168 0.000 1.160 212 I CA 0.764 61.806 61.300 -0.431 0.000 1.445 212 I CB -0.168 37.390 38.000 -0.737 0.000 1.086 212 I HN 0.019 nan 8.210 nan 0.000 0.433 213 K N 1.319 121.648 120.400 -0.118 0.000 2.116 213 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 213 K C 1.611 178.212 176.600 0.002 0.000 1.052 213 K CA 1.131 57.411 56.287 -0.012 0.000 0.952 213 K CB 0.152 32.653 32.500 0.002 0.000 0.729 213 K HN 0.347 nan 8.250 nan 0.000 0.446 214 E N -0.219 119.955 120.200 -0.043 0.000 2.478 214 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 214 E C 1.059 177.651 176.600 -0.012 0.000 1.045 214 E CA 0.450 56.805 56.400 -0.075 0.000 0.868 214 E CB 0.460 30.118 29.700 -0.069 0.000 0.885 214 E HN 0.234 nan 8.360 nan 0.000 0.505 215 K N -0.208 120.215 120.400 0.039 0.000 2.435 215 K HA 0.235 4.555 4.320 -0.000 0.000 0.199 215 K C 1.372 178.040 176.600 0.114 0.000 1.153 215 K CA 0.117 56.454 56.287 0.082 0.000 0.974 215 K CB 0.895 33.473 32.500 0.129 0.000 0.997 215 K HN -0.018 nan 8.250 nan 0.000 0.547 216 L N -0.023 121.272 121.223 0.121 0.000 3.039 216 L HA 0.259 4.599 4.340 -0.000 0.000 0.269 216 L C 0.252 177.263 176.870 0.236 0.000 1.169 216 L CA -0.350 54.588 54.840 0.164 0.000 0.986 216 L CB 1.045 43.181 42.059 0.129 0.000 1.377 216 L HN 0.028 nan 8.230 nan 0.000 0.575 217 C N 0.748 120.189 119.300 0.235 0.000 2.520 217 C HA 0.469 4.929 4.460 -0.000 0.000 0.376 217 C C -0.027 175.235 174.990 0.453 0.000 1.268 217 C CA -0.275 58.918 59.018 0.292 0.000 2.414 217 C CB 0.078 28.027 27.740 0.348 0.000 2.521 217 C HN 0.408 nan 8.230 nan 0.000 0.618 218 Y N -1.474 118.992 120.300 0.277 0.000 2.689 218 Y HA 0.685 5.235 4.550 -0.000 0.000 0.333 218 Y C -1.330 174.679 175.900 0.183 0.000 1.208 218 Y CA -1.327 56.920 58.100 0.244 0.000 1.055 218 Y CB 0.374 38.939 38.460 0.176 0.000 1.304 218 Y HN 0.280 nan 8.280 nan 0.000 0.455 219 V N 2.641 122.721 119.914 0.276 0.000 2.394 219 V HA 0.756 4.876 4.120 -0.000 0.000 0.282 219 V C 0.453 176.653 176.094 0.176 0.000 1.031 219 V CA -0.351 62.024 62.300 0.126 0.000 0.881 219 V CB 0.773 32.671 31.823 0.126 0.000 0.982 219 V HN 1.059 nan 8.190 nan 0.000 0.451 220 A N 4.359 127.217 122.820 0.064 0.000 2.407 220 A HA 0.428 4.748 4.320 -0.000 0.000 0.248 220 A C 1.093 178.652 177.584 -0.040 0.000 1.082 220 A CA -0.218 51.827 52.037 0.013 0.000 0.785 220 A CB 0.328 19.231 19.000 -0.161 0.000 1.020 220 A HN 0.954 nan 8.150 nan 0.000 0.489 221 L N 0.253 121.446 121.223 -0.050 0.000 2.109 221 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 221 L C 0.206 177.015 176.870 -0.102 0.000 1.086 221 L CA 1.334 56.122 54.840 -0.087 0.000 0.760 221 L CB 0.205 42.224 42.059 -0.065 0.000 0.910 221 L HN 0.795 nan 8.230 nan 0.000 0.437 222 D N -1.392 118.961 120.400 -0.078 0.000 2.358 222 D HA -0.001 4.639 4.640 -0.000 0.000 0.253 222 D C 0.554 176.842 176.300 -0.020 0.000 1.288 222 D CA -0.427 53.544 54.000 -0.049 0.000 0.950 222 D CB 1.003 41.770 40.800 -0.055 0.000 1.197 222 D HN 0.004 nan 8.370 nan 0.000 0.550 223 F N 3.549 123.449 119.950 -0.083 0.000 2.087 223 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 223 F C 1.908 177.743 175.800 0.057 0.000 1.100 223 F CA 1.755 59.761 58.000 0.010 0.000 1.226 223 F CB 0.374 39.422 39.000 0.080 0.000 0.983 223 F HN 0.356 nan 8.300 nan 0.000 0.479 224 E N 0.393 120.598 120.200 0.009 0.000 2.077 224 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 224 E C 2.017 178.544 176.600 -0.121 0.000 0.989 224 E CA 1.273 57.632 56.400 -0.068 0.000 0.800 224 E CB -0.834 28.888 29.700 0.036 0.000 0.746 224 E HN 0.520 nan 8.360 nan 0.000 0.452 225 N N 1.276 119.917 118.700 -0.098 0.000 2.043 225 N HA -0.152 4.588 4.740 -0.000 0.000 0.193 225 N C 1.702 177.121 175.510 -0.151 0.000 1.037 225 N CA 0.887 53.876 53.050 -0.101 0.000 0.851 225 N CB -0.258 38.178 38.487 -0.085 0.000 1.027 225 N HN 0.254 nan 8.380 nan 0.000 0.422 226 E N 0.593 120.639 120.200 -0.257 0.000 2.058 226 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 226 E C 1.948 178.443 176.600 -0.175 0.000 0.997 226 E CA 0.798 56.954 56.400 -0.406 0.000 0.801 226 E CB -0.190 28.896 29.700 -1.023 0.000 0.746 226 E HN 0.222 nan 8.360 nan 0.000 0.450 227 M N 0.520 120.015 119.600 -0.175 0.000 2.082 227 M HA -0.184 4.296 4.480 -0.000 0.000 0.258 227 M C 2.292 178.579 176.300 -0.022 0.000 1.069 227 M CA 1.605 56.865 55.300 -0.066 0.000 1.102 227 M CB -1.365 31.064 32.600 -0.285 0.000 1.336 227 M HN 0.094 nan 8.290 nan 0.000 0.404 228 A N -1.006 121.779 122.820 -0.058 0.000 1.858 228 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 228 A C 2.260 179.838 177.584 -0.010 0.000 1.190 228 A CA 2.506 54.524 52.037 -0.031 0.000 0.617 228 A CB -1.282 17.695 19.000 -0.038 0.000 0.827 228 A HN 0.514 nan 8.150 nan 0.000 0.443 229 T N 0.459 115.002 114.554 -0.018 0.000 2.720 229 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 229 T C 2.153 176.875 174.700 0.038 0.000 1.037 229 T CA 1.675 63.774 62.100 -0.002 0.000 1.144 229 T CB -0.484 68.369 68.868 -0.025 0.000 0.864 229 T HN 0.615 nan 8.240 nan 0.000 0.444 230 A N 1.120 123.990 122.820 0.084 0.000 1.972 230 A HA 0.212 4.532 4.320 -0.000 0.000 0.219 230 A C 2.514 180.139 177.584 0.070 0.000 1.169 230 A CA 1.686 53.800 52.037 0.129 0.000 0.635 230 A CB -0.773 18.372 19.000 0.242 0.000 0.810 230 A HN 0.522 nan 8.150 nan 0.000 0.446 231 A N -0.193 122.653 122.820 0.042 0.000 2.081 231 A HA 0.124 4.444 4.320 -0.000 0.000 0.214 231 A C 2.375 179.969 177.584 0.016 0.000 1.158 231 A CA 1.581 53.630 52.037 0.021 0.000 0.724 231 A CB -0.518 18.486 19.000 0.007 0.000 0.826 231 A HN 0.774 nan 8.150 nan 0.000 0.463 232 S N 0.091 115.800 115.700 0.015 0.000 2.356 232 S HA 0.011 4.481 4.470 -0.000 0.000 0.219 232 S C 1.531 176.140 174.600 0.015 0.000 1.036 232 S CA 1.022 59.228 58.200 0.010 0.000 0.965 232 S CB -0.654 62.548 63.200 0.004 0.000 0.864 232 S HN 0.803 nan 8.310 nan 0.000 0.471 233 S N 1.424 117.137 115.700 0.021 0.000 2.816 233 S HA 0.639 5.109 4.470 -0.000 0.000 0.253 233 S C 0.490 175.111 174.600 0.036 0.000 1.055 233 S CA 0.153 58.367 58.200 0.024 0.000 1.032 233 S CB 0.855 64.067 63.200 0.020 0.000 1.270 233 S HN 0.878 nan 8.310 nan 0.000 0.587 234 S N -0.547 115.176 115.700 0.039 0.000 3.082 234 S HA 0.214 4.684 4.470 -0.000 0.000 0.253 234 S C 1.005 175.638 174.600 0.055 0.000 0.961 234 S CA 0.234 58.465 58.200 0.051 0.000 1.129 234 S CB -0.521 62.706 63.200 0.045 0.000 1.083 234 S HN 0.725 nan 8.310 nan 0.000 0.605 235 S N 1.429 117.158 115.700 0.048 0.000 2.447 235 S HA 0.072 4.542 4.470 -0.000 0.000 0.233 235 S C 1.276 175.912 174.600 0.060 0.000 1.006 235 S CA 0.513 58.737 58.200 0.041 0.000 0.957 235 S CB -0.471 62.742 63.200 0.022 0.000 0.773 235 S HN 0.386 nan 8.310 nan 0.000 0.507 236 L N 1.351 122.633 121.223 0.098 0.000 2.529 236 L HA 0.348 4.688 4.340 -0.000 0.000 0.223 236 L C 0.800 177.778 176.870 0.179 0.000 1.113 236 L CA 0.304 55.241 54.840 0.162 0.000 0.861 236 L CB -0.770 41.440 42.059 0.252 0.000 1.012 236 L HN 0.303 nan 8.230 nan 0.000 0.461 237 E N 0.469 120.746 120.200 0.129 0.000 2.390 237 E HA 0.197 4.547 4.350 -0.000 0.000 0.261 237 E C -0.119 176.546 176.600 0.108 0.000 1.076 237 E CA 0.043 56.514 56.400 0.118 0.000 0.905 237 E CB 0.745 30.501 29.700 0.094 0.000 0.984 237 E HN -0.115 nan 8.360 nan 0.000 0.427 238 K N 0.929 121.395 120.400 0.109 0.000 2.469 238 K HA 0.387 4.707 4.320 -0.000 0.000 0.254 238 K C -1.100 175.559 176.600 0.098 0.000 0.939 238 K CA -0.725 55.623 56.287 0.103 0.000 0.812 238 K CB 2.319 34.893 32.500 0.124 0.000 1.301 238 K HN 0.305 nan 8.250 nan 0.000 0.433 239 S N 1.461 117.215 115.700 0.090 0.000 2.462 239 S HA 0.407 4.877 4.470 -0.000 0.000 0.294 239 S C -1.159 173.509 174.600 0.114 0.000 1.144 239 S CA -0.549 57.702 58.200 0.085 0.000 1.088 239 S CB 0.425 63.656 63.200 0.052 0.000 1.009 239 S HN 0.473 nan 8.310 nan 0.000 0.484 240 Y N 2.360 122.648 120.300 -0.019 0.000 2.338 240 Y HA 0.336 4.885 4.550 -0.000 0.000 0.333 240 Y C -0.216 175.673 175.900 -0.018 0.000 0.968 240 Y CA -0.659 57.429 58.100 -0.020 0.000 1.123 240 Y CB 0.916 39.353 38.460 -0.038 0.000 1.165 240 Y HN 0.661 nan 8.280 nan 0.000 0.452 241 E N 7.049 127.031 120.200 -0.364 0.000 2.152 241 E HA 0.278 4.628 4.350 -0.000 0.000 0.285 241 E C -0.878 175.593 176.600 -0.214 0.000 1.043 241 E CA -0.308 55.965 56.400 -0.212 0.000 0.839 241 E CB 0.601 30.185 29.700 -0.193 0.000 1.069 241 E HN 0.777 nan 8.360 nan 0.000 0.399 242 L N 5.537 126.776 121.223 0.027 0.000 2.476 242 L HA 0.153 4.493 4.340 -0.000 0.000 0.255 242 L C -1.466 175.428 176.870 0.041 0.000 1.218 242 L CA -1.613 53.303 54.840 0.126 0.000 0.819 242 L CB 0.127 42.273 42.059 0.145 0.000 1.119 242 L HN 0.535 nan 8.230 nan 0.000 0.485 243 P HA -0.136 nan 4.420 nan 0.000 0.220 243 P C 0.418 177.728 177.300 0.018 0.000 1.148 243 P CA 0.912 64.031 63.100 0.032 0.000 0.803 243 P CB -0.005 31.725 31.700 0.050 0.000 0.782 244 D N -2.077 118.335 120.400 0.020 0.000 2.349 244 D HA 0.092 4.731 4.640 -0.000 0.000 0.224 244 D C 1.480 177.784 176.300 0.006 0.000 1.029 244 D CA 0.714 54.720 54.000 0.010 0.000 0.879 244 D CB -0.847 39.957 40.800 0.007 0.000 0.906 244 D HN 0.226 nan 8.370 nan 0.000 0.528 245 G N -0.476 108.326 108.800 0.004 0.000 2.213 245 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.236 245 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.236 245 G C 0.215 175.117 174.900 0.004 0.000 0.991 245 G CA 0.025 45.123 45.100 -0.004 0.000 0.629 245 G HN 0.517 nan 8.290 nan 0.000 0.517 246 Q N 0.796 120.606 119.800 0.016 0.000 2.311 246 Q HA 0.522 4.862 4.340 -0.000 0.000 0.272 246 Q C 0.157 176.178 176.000 0.036 0.000 1.012 246 Q CA 0.127 55.949 55.803 0.030 0.000 0.891 246 Q CB 1.230 29.990 28.738 0.036 0.000 1.201 246 Q HN 0.380 nan 8.270 nan 0.000 0.391 247 V N 6.790 126.728 119.914 0.040 0.000 2.350 247 V HA 0.378 4.498 4.120 -0.000 0.000 0.276 247 V C 0.035 176.161 176.094 0.053 0.000 1.028 247 V CA -0.575 61.748 62.300 0.039 0.000 0.860 247 V CB 0.475 32.315 31.823 0.029 0.000 0.990 247 V HN 0.741 nan 8.190 nan 0.000 0.453 248 I N 2.139 122.712 120.570 0.006 0.000 2.607 248 I HA 0.800 4.970 4.170 -0.000 0.000 0.305 248 I C 0.145 176.217 176.117 -0.075 0.000 0.995 248 I CA -0.399 60.807 61.300 -0.157 0.000 1.148 248 I CB 2.212 39.782 38.000 -0.717 0.000 1.323 248 I HN 0.572 nan 8.210 nan 0.000 0.461 249 T N 6.470 121.037 114.554 0.023 0.000 2.772 249 T HA 0.537 4.887 4.350 -0.000 0.000 0.288 249 T C -0.297 174.457 174.700 0.090 0.000 0.994 249 T CA -0.732 61.419 62.100 0.085 0.000 0.951 249 T CB 0.782 69.729 68.868 0.132 0.000 0.933 249 T HN 0.673 nan 8.240 nan 0.000 0.447 250 I N 3.051 123.647 120.570 0.043 0.000 2.336 250 I HA 0.760 4.930 4.170 -0.000 0.000 0.292 250 I C 0.329 176.485 176.117 0.065 0.000 0.991 250 I CA -0.456 60.865 61.300 0.035 0.000 1.227 250 I CB 0.958 38.930 38.000 -0.047 0.000 1.366 250 I HN 0.778 nan 8.210 nan 0.000 0.466 251 G N 5.740 114.574 108.800 0.057 0.000 3.345 251 G HA2 0.020 3.980 3.960 -0.000 0.000 0.202 251 G HA3 0.020 3.980 3.960 -0.000 0.000 0.202 251 G C 0.773 175.680 174.900 0.011 0.000 1.740 251 G CA 0.428 45.571 45.100 0.072 0.000 0.806 251 G HN 0.727 nan 8.290 nan 0.000 0.718 252 N N 1.837 120.498 118.700 -0.066 0.000 2.334 252 N HA -0.165 4.575 4.740 -0.000 0.000 0.187 252 N C 1.608 176.691 175.510 -0.713 0.000 1.016 252 N CA 1.945 54.746 53.050 -0.415 0.000 0.879 252 N CB -0.553 37.732 38.487 -0.337 0.000 0.965 252 N HN 0.622 nan 8.380 nan 0.000 0.438 253 E N 0.588 120.585 120.200 -0.338 0.000 2.463 253 E HA -0.152 4.198 4.350 -0.000 0.000 0.201 253 E C 1.457 177.902 176.600 -0.258 0.000 1.045 253 E CA 0.432 56.657 56.400 -0.290 0.000 0.872 253 E CB -0.373 29.213 29.700 -0.189 0.000 0.797 253 E HN 0.508 nan 8.360 nan 0.000 0.538 254 R N 0.215 120.583 120.500 -0.219 0.000 2.096 254 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 254 R C 2.081 178.278 176.300 -0.172 0.000 1.127 254 R CA 1.987 58.041 56.100 -0.075 0.000 0.968 254 R CB -0.277 30.111 30.300 0.148 0.000 0.861 254 R HN 0.398 nan 8.270 nan 0.000 0.440 255 F N -2.082 117.680 119.950 -0.313 0.000 2.694 255 F HA 0.350 4.877 4.527 -0.000 0.000 0.292 255 F C 1.832 177.638 175.800 0.010 0.000 1.121 255 F CA -0.578 57.210 58.000 -0.354 0.000 1.352 255 F CB -0.180 38.472 39.000 -0.580 0.000 1.107 255 F HN -0.340 nan 8.300 nan 0.000 0.597 256 R N 0.397 120.767 120.500 -0.216 0.000 2.105 256 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 256 R C 2.373 178.788 176.300 0.192 0.000 1.135 256 R CA 1.560 57.738 56.100 0.130 0.000 0.967 256 R CB -1.016 29.282 30.300 -0.005 0.000 0.861 256 R HN 0.592 nan 8.270 nan 0.000 0.442 257 C N 1.325 120.669 119.300 0.074 0.000 2.440 257 C HA -0.035 4.425 4.460 -0.000 0.000 0.282 257 C C -0.560 174.448 174.990 0.030 0.000 1.223 257 C CA 0.971 60.073 59.018 0.141 0.000 1.744 257 C CB -0.959 26.802 27.740 0.034 0.000 2.061 257 C HN 0.331 nan 8.230 nan 0.000 0.456 258 P HA -0.004 nan 4.420 nan 0.000 0.245 258 P C 0.887 178.088 177.300 -0.165 0.000 1.212 258 P CA 1.236 64.101 63.100 -0.392 0.000 0.774 258 P CB -0.262 30.844 31.700 -0.989 0.000 0.999 259 E N 0.695 120.857 120.200 -0.063 0.000 2.268 259 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 259 E C 1.601 178.045 176.600 -0.261 0.000 0.995 259 E CA 1.393 57.730 56.400 -0.105 0.000 0.836 259 E CB -1.190 28.375 29.700 -0.227 0.000 0.763 259 E HN 0.070 nan 8.360 nan 0.000 0.491 260 T N 1.219 115.634 114.554 -0.231 0.000 2.759 260 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 260 T C 1.429 175.932 174.700 -0.328 0.000 1.042 260 T CA 1.021 62.919 62.100 -0.336 0.000 1.140 260 T CB -0.181 68.534 68.868 -0.256 0.000 0.864 260 T HN 0.106 nan 8.240 nan 0.000 0.455 261 L N 0.472 121.521 121.223 -0.290 0.000 1.990 261 L HA -0.056 4.284 4.340 -0.000 0.000 0.213 261 L C 2.037 178.620 176.870 -0.480 0.000 1.072 261 L CA 1.819 56.413 54.840 -0.410 0.000 0.755 261 L CB -1.431 40.298 42.059 -0.549 0.000 0.889 261 L HN 0.326 nan 8.230 nan 0.000 0.432 262 F N -1.083 118.721 119.950 -0.244 0.000 2.615 262 F HA 0.012 4.539 4.527 -0.000 0.000 0.297 262 F C 1.197 176.847 175.800 -0.249 0.000 1.124 262 F CA 0.305 58.176 58.000 -0.214 0.000 1.451 262 F CB -0.043 38.745 39.000 -0.352 0.000 1.103 262 F HN 0.178 nan 8.300 nan 0.000 0.569 263 Q N -0.184 119.401 119.800 -0.359 0.000 3.300 263 Q HA 0.180 4.520 4.340 -0.000 0.000 0.271 263 Q C -2.116 173.554 176.000 -0.550 0.000 0.926 263 Q CA -1.496 53.975 55.803 -0.553 0.000 0.788 263 Q CB 1.132 29.180 28.738 -1.150 0.000 1.385 263 Q HN -0.003 nan 8.270 nan 0.000 0.424 264 P HA -0.232 nan 4.420 nan 0.000 0.222 264 P C 1.498 178.701 177.300 -0.162 0.000 1.142 264 P CA 1.292 64.254 63.100 -0.229 0.000 0.788 264 P CB 0.248 31.849 31.700 -0.165 0.000 0.767 265 S N -1.224 114.394 115.700 -0.137 0.000 2.420 265 S HA -0.194 4.276 4.470 -0.000 0.000 0.237 265 S C 1.689 176.390 174.600 0.168 0.000 1.023 265 S CA 1.090 59.297 58.200 0.012 0.000 0.991 265 S CB -1.351 61.884 63.200 0.057 0.000 0.792 265 S HN 0.188 nan 8.310 nan 0.000 0.488 266 F N 1.124 120.949 119.950 -0.208 0.000 2.604 266 F HA 0.186 4.712 4.527 -0.000 0.000 0.298 266 F C 1.421 176.975 175.800 -0.411 0.000 1.131 266 F CA 0.258 58.086 58.000 -0.286 0.000 1.457 266 F CB -0.011 38.752 39.000 -0.394 0.000 1.095 266 F HN 0.355 nan 8.300 nan 0.000 0.574 267 I N -3.429 117.043 120.570 -0.163 0.000 3.817 267 I HA 0.534 4.704 4.170 -0.000 0.000 0.325 267 I C 1.071 177.147 176.117 -0.068 0.000 1.550 267 I CA 0.136 61.329 61.300 -0.179 0.000 1.100 267 I CB 0.358 38.217 38.000 -0.234 0.000 1.216 267 I HN 0.050 nan 8.210 nan 0.000 0.481 268 G N 1.583 110.361 108.800 -0.036 0.000 2.176 268 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 268 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 268 G C 0.169 175.049 174.900 -0.033 0.000 0.979 268 G CA 0.058 45.146 45.100 -0.020 0.000 0.641 268 G HN 0.404 nan 8.290 nan 0.000 0.530 269 M N 0.213 119.780 119.600 -0.054 0.000 2.250 269 M HA 0.310 4.789 4.480 -0.000 0.000 0.344 269 M C 1.412 177.679 176.300 -0.056 0.000 1.150 269 M CA 0.199 55.461 55.300 -0.064 0.000 1.147 269 M CB 1.212 33.758 32.600 -0.090 0.000 1.498 269 M HN 0.336 nan 8.290 nan 0.000 0.461 270 E N 1.390 121.558 120.200 -0.053 0.000 2.122 270 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 270 E C 0.675 177.240 176.600 -0.057 0.000 0.977 270 E CA 0.139 56.511 56.400 -0.046 0.000 0.820 270 E CB 0.341 30.017 29.700 -0.039 0.000 0.770 270 E HN 0.701 nan 8.360 nan 0.000 0.462 271 S N -0.149 115.508 115.700 -0.072 0.000 2.527 271 S HA 0.020 4.490 4.470 -0.000 0.000 0.274 271 S C 0.244 174.792 174.600 -0.086 0.000 1.349 271 S CA 0.208 58.358 58.200 -0.083 0.000 1.011 271 S CB 0.497 63.636 63.200 -0.102 0.000 0.837 271 S HN 0.390 nan 8.310 nan 0.000 0.524 272 A N 2.884 125.650 122.820 -0.090 0.000 2.257 272 A HA 0.707 5.026 4.320 -0.000 0.000 0.290 272 A C 0.811 178.328 177.584 -0.112 0.000 1.201 272 A CA -0.132 51.847 52.037 -0.098 0.000 0.863 272 A CB -0.440 18.495 19.000 -0.108 0.000 1.256 272 A HN 1.198 nan 8.150 nan 0.000 0.506 273 G N -1.471 107.268 108.800 -0.102 0.000 2.504 273 G HA2 0.426 4.386 3.960 -0.000 0.000 0.288 273 G HA3 0.426 4.386 3.960 -0.000 0.000 0.288 273 G C 0.926 175.783 174.900 -0.073 0.000 1.182 273 G CA -0.006 45.080 45.100 -0.023 0.000 0.894 273 G HN 1.150 nan 8.290 nan 0.000 0.521 274 I N -1.137 119.362 120.570 -0.118 0.000 2.567 274 I HA -0.178 3.992 4.170 -0.000 0.000 0.257 274 I C 2.114 178.235 176.117 0.007 0.000 1.184 274 I CA 1.593 62.807 61.300 -0.142 0.000 1.451 274 I CB -0.463 37.358 38.000 -0.299 0.000 1.089 274 I HN 0.629 nan 8.210 nan 0.000 0.441 275 H N 1.160 120.210 119.070 -0.035 0.000 2.436 275 H HA 0.064 4.619 4.556 -0.000 0.000 0.294 275 H C 1.548 176.939 175.328 0.104 0.000 1.048 275 H CA 1.179 57.290 56.048 0.105 0.000 1.353 275 H CB -0.755 29.143 29.762 0.227 0.000 1.414 275 H HN 0.514 nan 8.280 nan 0.000 0.536 276 E N 0.823 120.657 120.200 -0.611 0.000 2.072 276 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 276 E C 2.320 178.876 176.600 -0.074 0.000 0.982 276 E CA 1.842 58.047 56.400 -0.324 0.000 0.803 276 E CB -0.034 29.434 29.700 -0.386 0.000 0.755 276 E HN 0.720 nan 8.360 nan 0.000 0.453 277 T N -0.674 113.818 114.554 -0.102 0.000 2.833 277 T HA -0.122 4.227 4.350 -0.000 0.000 0.269 277 T C 2.065 176.740 174.700 -0.042 0.000 1.054 277 T CA 1.646 63.705 62.100 -0.068 0.000 1.135 277 T CB -0.573 68.244 68.868 -0.086 0.000 0.869 277 T HN -0.033 nan 8.240 nan 0.000 0.466 278 T N 0.826 115.376 114.554 -0.007 0.000 2.737 278 T HA -0.042 4.308 4.350 -0.000 0.000 0.265 278 T C 1.480 176.184 174.700 0.007 0.000 1.038 278 T CA 1.385 63.488 62.100 0.005 0.000 1.144 278 T CB -0.614 68.290 68.868 0.061 0.000 0.866 278 T HN 0.529 nan 8.240 nan 0.000 0.434 279 Y N 2.492 122.776 120.300 -0.027 0.000 2.089 279 Y HA -0.172 4.378 4.550 -0.000 0.000 0.282 279 Y C 2.123 178.002 175.900 -0.035 0.000 1.139 279 Y CA 1.363 59.464 58.100 0.001 0.000 1.123 279 Y CB -0.953 37.523 38.460 0.027 0.000 0.980 279 Y HN 0.244 nan 8.280 nan 0.000 0.493 280 N N -0.769 117.862 118.700 -0.116 0.000 2.091 280 N HA -0.295 4.445 4.740 -0.000 0.000 0.193 280 N C 2.092 177.458 175.510 -0.239 0.000 1.021 280 N CA 1.511 54.442 53.050 -0.199 0.000 0.862 280 N CB -0.408 38.039 38.487 -0.068 0.000 1.018 280 N HN 0.366 nan 8.380 nan 0.000 0.429 281 S N 0.863 116.452 115.700 -0.185 0.000 2.355 281 S HA -0.011 4.459 4.470 -0.000 0.000 0.222 281 S C 1.915 176.377 174.600 -0.230 0.000 1.031 281 S CA 0.641 58.733 58.200 -0.180 0.000 0.993 281 S CB -0.200 62.919 63.200 -0.134 0.000 0.859 281 S HN 0.215 nan 8.310 nan 0.000 0.453 282 I N 1.335 121.743 120.570 -0.269 0.000 2.335 282 I HA -0.157 4.012 4.170 -0.000 0.000 0.251 282 I C 2.067 178.006 176.117 -0.296 0.000 1.129 282 I CA 1.032 62.142 61.300 -0.318 0.000 1.402 282 I CB -0.222 37.504 38.000 -0.456 0.000 1.069 282 I HN 0.373 nan 8.210 nan 0.000 0.424 283 M N -0.274 119.109 119.600 -0.361 0.000 2.618 283 M HA -0.070 4.410 4.480 -0.000 0.000 0.240 283 M C 1.798 177.988 176.300 -0.183 0.000 1.123 283 M CA 1.078 56.194 55.300 -0.306 0.000 1.060 283 M CB -0.560 31.753 32.600 -0.479 0.000 1.535 283 M HN 0.077 nan 8.290 nan 0.000 0.507 284 K N -0.790 119.505 120.400 -0.176 0.000 2.379 284 K HA 0.078 4.397 4.320 -0.000 0.000 0.194 284 K C 0.198 176.759 176.600 -0.064 0.000 1.031 284 K CA 0.090 56.313 56.287 -0.108 0.000 1.037 284 K CB 0.543 32.952 32.500 -0.152 0.000 0.824 284 K HN 0.251 nan 8.250 nan 0.000 0.516 285 C N 1.569 120.802 119.300 -0.110 0.000 2.382 285 C HA 0.270 4.730 4.460 -0.000 0.000 0.363 285 C C 0.022 174.992 174.990 -0.034 0.000 1.213 285 C CA -1.332 57.653 59.018 -0.055 0.000 2.363 285 C CB 0.721 28.386 27.740 -0.126 0.000 2.397 285 C HN 0.392 nan 8.230 nan 0.000 0.573 286 D N 0.911 121.298 120.400 -0.023 0.000 2.629 286 D HA -0.054 4.586 4.640 -0.000 0.000 0.228 286 D C 1.240 177.504 176.300 -0.060 0.000 1.127 286 D CA 0.419 54.389 54.000 -0.049 0.000 0.855 286 D CB 0.335 41.079 40.800 -0.093 0.000 1.180 286 D HN 0.584 nan 8.370 nan 0.000 0.484 287 I N 0.874 121.423 120.570 -0.035 0.000 2.657 287 I HA -0.273 3.897 4.170 -0.000 0.000 0.261 287 I C 0.583 176.690 176.117 -0.017 0.000 1.212 287 I CA 1.332 62.622 61.300 -0.015 0.000 1.453 287 I CB 0.149 38.149 38.000 0.001 0.000 1.092 287 I HN 0.213 nan 8.210 nan 0.000 0.452 288 D N 2.043 122.417 120.400 -0.044 0.000 2.084 288 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 288 D C 2.086 178.354 176.300 -0.053 0.000 0.985 288 D CA 2.199 56.172 54.000 -0.044 0.000 0.826 288 D CB -0.367 40.393 40.800 -0.066 0.000 0.978 288 D HN 0.687 nan 8.370 nan 0.000 0.456 289 I N -1.683 118.811 120.570 -0.127 0.000 3.564 289 I HA 0.124 4.294 4.170 -0.000 0.000 0.294 289 I C 1.500 177.584 176.117 -0.056 0.000 1.289 289 I CA 0.160 61.385 61.300 -0.125 0.000 1.325 289 I CB 0.024 37.819 38.000 -0.341 0.000 1.039 289 I HN -0.204 nan 8.210 nan 0.000 0.474 290 R N 1.838 122.316 120.500 -0.038 0.000 2.127 290 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 290 R C 1.959 178.323 176.300 0.106 0.000 1.134 290 R CA 1.199 57.284 56.100 -0.026 0.000 0.975 290 R CB -0.397 29.923 30.300 0.034 0.000 0.865 290 R HN 0.503 nan 8.270 nan 0.000 0.447 291 K N 0.638 121.128 120.400 0.151 0.000 2.002 291 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 291 K C 1.636 178.335 176.600 0.165 0.000 1.048 291 K CA 1.591 58.000 56.287 0.203 0.000 0.930 291 K CB -0.061 32.513 32.500 0.123 0.000 0.714 291 K HN 0.049 nan 8.250 nan 0.000 0.438 292 D N 0.758 121.221 120.400 0.104 0.000 2.123 292 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 292 D C 1.834 178.177 176.300 0.072 0.000 0.992 292 D CA 0.848 54.906 54.000 0.096 0.000 0.833 292 D CB -0.133 40.736 40.800 0.116 0.000 0.954 292 D HN -0.012 nan 8.370 nan 0.000 0.455 293 L N 0.006 121.237 121.223 0.013 0.000 1.989 293 L HA -0.190 4.149 4.340 -0.000 0.000 0.211 293 L C 2.244 179.081 176.870 -0.054 0.000 1.071 293 L CA 1.499 56.298 54.840 -0.069 0.000 0.749 293 L CB -1.416 40.523 42.059 -0.200 0.000 0.890 293 L HN 0.156 nan 8.230 nan 0.000 0.431 294 Y N -0.456 119.869 120.300 0.041 0.000 2.256 294 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 294 Y C 2.365 178.292 175.900 0.046 0.000 1.155 294 Y CA 1.117 59.246 58.100 0.049 0.000 1.203 294 Y CB -0.712 37.779 38.460 0.052 0.000 0.980 294 Y HN 0.191 nan 8.280 nan 0.000 0.530 295 A N -0.768 122.167 122.820 0.192 0.000 2.208 295 A HA 0.034 4.354 4.320 -0.000 0.000 0.209 295 A C 0.760 178.398 177.584 0.091 0.000 1.161 295 A CA 0.449 52.561 52.037 0.126 0.000 0.782 295 A CB -0.235 18.827 19.000 0.103 0.000 0.816 295 A HN 0.382 nan 8.150 nan 0.000 0.477 296 N N 1.205 119.953 118.700 0.079 0.000 2.703 296 N HA 0.072 4.812 4.740 -0.000 0.000 0.283 296 N C -1.376 174.159 175.510 0.042 0.000 1.851 296 N CA -0.196 52.887 53.050 0.056 0.000 0.826 296 N CB 0.415 38.932 38.487 0.050 0.000 1.239 296 N HN 0.214 nan 8.380 nan 0.000 0.495 297 N N 1.353 120.086 118.700 0.055 0.000 2.402 297 N HA 0.140 4.880 4.740 -0.000 0.000 0.252 297 N C -0.636 174.900 175.510 0.043 0.000 1.118 297 N CA 0.149 53.227 53.050 0.048 0.000 0.945 297 N CB 1.570 40.101 38.487 0.073 0.000 1.147 297 N HN 0.015 nan 8.380 nan 0.000 0.495 298 V N 4.967 124.898 119.914 0.029 0.000 2.347 298 V HA 0.330 4.450 4.120 -0.000 0.000 0.280 298 V C 0.659 176.767 176.094 0.024 0.000 1.021 298 V CA -0.532 61.783 62.300 0.026 0.000 0.847 298 V CB 1.400 33.232 31.823 0.015 0.000 0.990 298 V HN 0.518 nan 8.190 nan 0.000 0.444 299 M N 4.032 123.651 119.600 0.031 0.000 2.274 299 M HA 0.551 5.031 4.480 -0.000 0.000 0.344 299 M C 0.113 176.424 176.300 0.018 0.000 1.161 299 M CA 0.168 55.486 55.300 0.030 0.000 1.126 299 M CB 1.697 34.323 32.600 0.044 0.000 1.522 299 M HN 0.769 nan 8.290 nan 0.000 0.461 300 S N 1.069 116.775 115.700 0.010 0.000 2.537 300 S HA 0.846 5.316 4.470 -0.000 0.000 0.271 300 S C -0.673 173.917 174.600 -0.016 0.000 1.148 300 S CA 0.067 58.264 58.200 -0.003 0.000 0.868 300 S CB 1.955 65.152 63.200 -0.004 0.000 1.115 300 S HN 1.394 nan 8.310 nan 0.000 0.461 301 G N 0.806 109.578 108.800 -0.046 0.000 2.617 301 G HA2 0.385 4.344 3.960 -0.000 0.000 0.686 301 G HA3 0.385 4.344 3.960 -0.000 0.000 0.686 301 G C 0.696 175.541 174.900 -0.091 0.000 1.214 301 G CA -0.089 44.971 45.100 -0.066 0.000 0.796 301 G HN 1.816 nan 8.290 nan 0.000 0.654 302 G N -0.491 108.234 108.800 -0.125 0.000 2.469 302 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.219 302 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.219 302 G C 1.751 176.576 174.900 -0.125 0.000 1.150 302 G CA 2.311 47.325 45.100 -0.144 0.000 0.763 302 G HN 1.369 nan 8.290 nan 0.000 0.561 303 T N 0.693 115.211 114.554 -0.060 0.000 3.113 303 T HA -0.009 4.341 4.350 -0.000 0.000 0.263 303 T C 2.259 177.026 174.700 0.111 0.000 1.143 303 T CA 1.534 63.650 62.100 0.027 0.000 1.090 303 T CB -0.257 68.659 68.868 0.080 0.000 0.922 303 T HN 0.555 nan 8.240 nan 0.000 0.521 304 T N -1.099 113.479 114.554 0.041 0.000 3.206 304 T HA 0.258 4.607 4.350 -0.000 0.000 0.253 304 T C 1.403 176.142 174.700 0.065 0.000 1.042 304 T CA -0.255 61.894 62.100 0.083 0.000 0.931 304 T CB -0.171 68.725 68.868 0.047 0.000 1.029 304 T HN 0.061 nan 8.240 nan 0.000 0.564 305 M N 0.233 119.823 119.600 -0.017 0.000 2.465 305 M HA 0.310 4.790 4.480 -0.000 0.000 0.249 305 M C -0.378 175.917 176.300 -0.009 0.000 1.130 305 M CA -0.433 54.839 55.300 -0.046 0.000 1.067 305 M CB -0.747 31.778 32.600 -0.124 0.000 1.394 305 M HN 0.299 nan 8.290 nan 0.000 0.483 306 Y N 2.237 122.576 120.300 0.064 0.000 2.805 306 Y HA -0.009 4.540 4.550 -0.000 0.000 0.331 306 Y C -1.673 174.296 175.900 0.116 0.000 1.241 306 Y CA -1.294 56.865 58.100 0.100 0.000 1.546 306 Y CB -0.797 37.734 38.460 0.117 0.000 1.248 306 Y HN 0.090 nan 8.280 nan 0.000 0.559 307 P HA 0.063 nan 4.420 nan 0.000 0.263 307 P C 0.785 178.222 177.300 0.228 0.000 1.195 307 P CA 1.571 64.787 63.100 0.193 0.000 0.762 307 P CB 0.555 32.352 31.700 0.163 0.000 0.799 308 G N 3.289 112.185 108.800 0.160 0.000 2.232 308 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.226 308 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.226 308 G C 0.894 175.876 174.900 0.136 0.000 0.996 308 G CA 0.167 45.351 45.100 0.141 0.000 0.626 308 G HN 0.555 nan 8.290 nan 0.000 0.509 309 I N 1.199 121.882 120.570 0.189 0.000 2.315 309 I HA 0.144 4.314 4.170 -0.000 0.000 0.248 309 I C 2.881 179.107 176.117 0.183 0.000 1.117 309 I CA 2.096 63.531 61.300 0.225 0.000 1.404 309 I CB -0.241 37.925 38.000 0.276 0.000 1.071 309 I HN 0.379 nan 8.210 nan 0.000 0.419 310 A N 0.716 123.618 122.820 0.137 0.000 1.851 310 A HA -0.288 4.032 4.320 -0.000 0.000 0.216 310 A C 1.933 179.569 177.584 0.086 0.000 1.195 310 A CA 2.337 54.439 52.037 0.108 0.000 0.622 310 A CB -0.962 18.089 19.000 0.084 0.000 0.831 310 A HN 0.461 nan 8.150 nan 0.000 0.444 311 D N -0.960 119.476 120.400 0.060 0.000 2.123 311 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 311 D C 2.089 178.391 176.300 0.004 0.000 0.992 311 D CA 1.678 55.695 54.000 0.029 0.000 0.833 311 D CB -0.316 40.492 40.800 0.014 0.000 0.954 311 D HN 0.414 nan 8.370 nan 0.000 0.455 312 R N 0.229 120.717 120.500 -0.020 0.000 2.073 312 R HA -0.090 4.249 4.340 -0.000 0.000 0.234 312 R C 2.075 178.331 176.300 -0.073 0.000 1.134 312 R CA 1.188 57.203 56.100 -0.143 0.000 0.952 312 R CB -0.666 29.443 30.300 -0.320 0.000 0.850 312 R HN 0.065 nan 8.270 nan 0.000 0.433 313 M N 0.672 120.335 119.600 0.105 0.000 2.149 313 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 313 M C 2.149 178.531 176.300 0.137 0.000 1.064 313 M CA 1.833 57.262 55.300 0.216 0.000 1.102 313 M CB -0.336 32.404 32.600 0.232 0.000 1.369 313 M HN 0.381 nan 8.290 nan 0.000 0.408 314 Q N -0.354 119.498 119.800 0.086 0.000 2.046 314 Q HA -0.241 4.099 4.340 -0.000 0.000 0.200 314 Q C 2.129 178.155 176.000 0.043 0.000 0.975 314 Q CA 1.947 57.792 55.803 0.071 0.000 0.836 314 Q CB -0.185 28.584 28.738 0.051 0.000 0.896 314 Q HN 0.592 nan 8.270 nan 0.000 0.428 315 K N 0.127 120.528 120.400 0.003 0.000 1.988 315 K HA -0.252 4.068 4.320 -0.000 0.000 0.221 315 K C 1.950 178.544 176.600 -0.011 0.000 1.053 315 K CA 1.936 58.209 56.287 -0.025 0.000 0.959 315 K CB -0.097 32.360 32.500 -0.072 0.000 0.728 315 K HN 0.163 nan 8.250 nan 0.000 0.447 316 E N 0.641 120.830 120.200 -0.019 0.000 2.049 316 E HA -0.230 4.119 4.350 -0.000 0.000 0.198 316 E C 2.170 178.840 176.600 0.117 0.000 1.007 316 E CA 1.636 58.060 56.400 0.040 0.000 0.809 316 E CB -0.379 29.330 29.700 0.015 0.000 0.749 316 E HN 0.493 nan 8.360 nan 0.000 0.450 317 I N 0.994 121.656 120.570 0.153 0.000 2.361 317 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 317 I C 2.205 178.374 176.117 0.086 0.000 1.133 317 I CA 1.030 62.436 61.300 0.177 0.000 1.413 317 I CB -0.278 37.873 38.000 0.252 0.000 1.073 317 I HN 0.047 nan 8.210 nan 0.000 0.424 318 T N 0.474 115.053 114.554 0.040 0.000 2.929 318 T HA -0.083 4.267 4.350 -0.000 0.000 0.271 318 T C 1.698 176.373 174.700 -0.042 0.000 1.085 318 T CA 1.335 63.424 62.100 -0.018 0.000 1.125 318 T CB -0.075 68.785 68.868 -0.013 0.000 0.874 318 T HN 0.488 nan 8.240 nan 0.000 0.494 319 A N -0.244 122.558 122.820 -0.030 0.000 2.267 319 A HA 0.428 4.748 4.320 -0.000 0.000 0.213 319 A C 1.929 179.456 177.584 -0.096 0.000 1.192 319 A CA 0.174 52.181 52.037 -0.050 0.000 0.851 319 A CB -0.070 18.911 19.000 -0.031 0.000 0.881 319 A HN 0.451 nan 8.150 nan 0.000 0.494 320 L N -1.131 120.016 121.223 -0.127 0.000 2.388 320 L HA 0.292 4.632 4.340 -0.000 0.000 0.209 320 L C 1.583 178.298 176.870 -0.258 0.000 1.061 320 L CA 0.323 54.963 54.840 -0.333 0.000 0.834 320 L CB -0.260 41.493 42.059 -0.511 0.000 1.029 320 L HN 0.319 nan 8.230 nan 0.000 0.473 321 A N 0.618 123.388 122.820 -0.083 0.000 2.386 321 A HA 0.345 4.665 4.320 -0.000 0.000 0.246 321 A C -2.219 175.300 177.584 -0.108 0.000 1.089 321 A CA -0.867 51.120 52.037 -0.084 0.000 0.790 321 A CB -0.667 18.056 19.000 -0.462 0.000 1.042 321 A HN -0.039 nan 8.150 nan 0.000 0.497 322 P HA 0.059 nan 4.420 nan 0.000 0.266 322 P C 1.064 178.308 177.300 -0.093 0.000 1.195 322 P CA 0.624 63.685 63.100 -0.063 0.000 0.768 322 P CB 0.671 32.351 31.700 -0.033 0.000 0.838 323 S N 1.599 117.263 115.700 -0.060 0.000 2.422 323 S HA -0.301 4.169 4.470 -0.000 0.000 0.241 323 S C 1.563 176.127 174.600 -0.059 0.000 1.076 323 S CA 2.435 60.603 58.200 -0.053 0.000 1.066 323 S CB -1.931 61.248 63.200 -0.034 0.000 0.890 323 S HN 0.642 nan 8.310 nan 0.000 0.465 324 T N -0.900 113.618 114.554 -0.059 0.000 2.901 324 T HA 0.279 4.629 4.350 -0.000 0.000 0.252 324 T C 0.976 175.631 174.700 -0.075 0.000 1.035 324 T CA 0.058 62.126 62.100 -0.052 0.000 1.142 324 T CB -0.533 68.316 68.868 -0.031 0.000 0.869 324 T HN 0.177 nan 8.240 nan 0.000 0.442 325 M N 2.434 121.960 119.600 -0.124 0.000 2.166 325 M HA -0.035 4.444 4.480 -0.000 0.000 0.425 325 M C 0.215 176.442 176.300 -0.122 0.000 1.230 325 M CA 0.430 55.622 55.300 -0.179 0.000 0.740 325 M CB -0.529 31.779 32.600 -0.488 0.000 1.892 325 M HN 0.386 nan 8.290 nan 0.000 0.526 326 K N 4.375 124.746 120.400 -0.047 0.000 2.276 326 K HA 0.373 4.693 4.320 -0.000 0.000 0.285 326 K C -0.770 175.847 176.600 0.028 0.000 1.062 326 K CA -0.478 55.806 56.287 -0.005 0.000 0.918 326 K CB 0.640 33.154 32.500 0.024 0.000 1.055 326 K HN 0.480 nan 8.250 nan 0.000 0.477 327 I N 4.434 125.020 120.570 0.027 0.000 2.392 327 I HA 0.325 4.494 4.170 -0.000 0.000 0.295 327 I C -0.039 176.130 176.117 0.086 0.000 0.985 327 I CA -0.545 60.808 61.300 0.088 0.000 1.221 327 I CB 1.411 39.453 38.000 0.070 0.000 1.366 327 I HN 0.580 nan 8.210 nan 0.000 0.467 328 K N 6.198 126.663 120.400 0.108 0.000 2.507 328 K HA 0.517 4.837 4.320 -0.000 0.000 0.251 328 K C -1.373 175.278 176.600 0.085 0.000 0.943 328 K CA -0.722 55.614 56.287 0.082 0.000 0.794 328 K CB 2.744 35.288 32.500 0.074 0.000 1.188 328 K HN 0.363 nan 8.250 nan 0.000 0.428 329 I N 4.610 125.225 120.570 0.074 0.000 2.371 329 I HA 0.231 4.401 4.170 -0.000 0.000 0.282 329 I C -0.347 175.805 176.117 0.060 0.000 1.031 329 I CA -0.507 60.836 61.300 0.073 0.000 1.180 329 I CB 0.818 38.866 38.000 0.080 0.000 1.336 329 I HN 0.400 nan 8.210 nan 0.000 0.467 330 I N 5.791 126.393 120.570 0.054 0.000 2.471 330 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 330 I C 0.793 176.937 176.117 0.046 0.000 1.079 330 I CA 0.463 61.791 61.300 0.046 0.000 1.398 330 I CB 0.931 38.955 38.000 0.041 0.000 1.403 330 I HN 0.643 nan 8.210 nan 0.000 0.530 331 A N 8.072 130.919 122.820 0.045 0.000 3.248 331 A HA 0.595 4.915 4.320 -0.000 0.000 0.315 331 A C -2.359 175.249 177.584 0.040 0.000 0.974 331 A CA -1.347 50.717 52.037 0.045 0.000 0.939 331 A CB -0.551 18.480 19.000 0.052 0.000 1.061 331 A HN 0.448 nan 8.150 nan 0.000 0.481 332 P HA -0.016 nan 4.420 nan 0.000 0.257 332 P C -1.869 175.455 177.300 0.041 0.000 1.153 332 P CA -0.259 62.865 63.100 0.041 0.000 0.762 332 P CB 0.467 32.193 31.700 0.043 0.000 0.743 333 P HA -0.224 nan 4.420 nan 0.000 0.217 333 P C 0.761 178.096 177.300 0.057 0.000 1.151 333 P CA 1.606 64.733 63.100 0.044 0.000 0.849 333 P CB -0.135 31.592 31.700 0.044 0.000 0.787 334 E N -0.454 119.791 120.200 0.075 0.000 2.502 334 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 334 E C 1.626 178.291 176.600 0.109 0.000 1.062 334 E CA -0.047 56.428 56.400 0.123 0.000 0.867 334 E CB -0.726 29.050 29.700 0.128 0.000 0.888 334 E HN 0.384 nan 8.360 nan 0.000 0.510 335 R N 1.769 122.295 120.500 0.043 0.000 2.303 335 R HA -0.110 4.230 4.340 -0.000 0.000 0.225 335 R C 1.373 177.621 176.300 -0.087 0.000 1.114 335 R CA 1.046 57.147 56.100 0.003 0.000 1.007 335 R CB -0.343 29.957 30.300 0.000 0.000 0.861 335 R HN 0.071 nan 8.270 nan 0.000 0.471 336 K N -0.036 120.239 120.400 -0.207 0.000 2.362 336 K HA -0.097 4.223 4.320 -0.000 0.000 0.200 336 K C 0.109 176.218 176.600 -0.817 0.000 1.046 336 K CA 1.044 56.989 56.287 -0.571 0.000 0.952 336 K CB 0.146 32.117 32.500 -0.881 0.000 0.753 336 K HN 0.374 nan 8.250 nan 0.000 0.466 337 Y N -1.252 119.074 120.300 0.043 0.000 2.738 337 Y HA 0.190 4.740 4.550 -0.000 0.000 0.249 337 Y C 1.578 177.568 175.900 0.149 0.000 1.157 337 Y CA -0.461 57.698 58.100 0.097 0.000 1.189 337 Y CB 0.404 38.906 38.460 0.071 0.000 1.262 337 Y HN -0.103 nan 8.280 nan 0.000 0.554 338 S N 0.391 116.189 115.700 0.164 0.000 2.404 338 S HA -0.249 4.220 4.470 -0.000 0.000 0.230 338 S C 2.199 176.870 174.600 0.118 0.000 1.046 338 S CA 2.108 60.379 58.200 0.119 0.000 1.135 338 S CB -0.757 62.475 63.200 0.052 0.000 1.056 338 S HN 0.285 nan 8.310 nan 0.000 0.426 339 V N 0.285 120.253 119.914 0.089 0.000 2.250 339 V HA -0.275 3.845 4.120 -0.000 0.000 0.253 339 V C 1.882 178.028 176.094 0.086 0.000 1.065 339 V CA 2.384 64.720 62.300 0.060 0.000 1.039 339 V CB -0.794 31.064 31.823 0.059 0.000 0.647 339 V HN 0.704 nan 8.190 nan 0.000 0.446 340 W N 0.087 121.411 121.300 0.040 0.000 2.381 340 W HA -0.134 4.526 4.660 0.000 0.000 0.301 340 W C 2.313 178.842 176.519 0.017 0.000 1.205 340 W CA 1.753 59.118 57.345 0.035 0.000 1.285 340 W CB -0.176 29.329 29.460 0.075 0.000 1.133 340 W HN 0.169 nan 8.180 nan 0.000 0.521 341 I N 0.586 121.353 120.570 0.329 0.000 2.163 341 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 341 I C 2.601 178.630 176.117 -0.148 0.000 1.085 341 I CA 1.745 63.130 61.300 0.141 0.000 1.347 341 I CB -1.427 36.709 38.000 0.228 0.000 1.044 341 I HN 0.204 nan 8.210 nan 0.000 0.408 342 G N 0.490 109.239 108.800 -0.085 0.000 2.421 342 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 342 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 342 G C 1.708 176.481 174.900 -0.212 0.000 1.171 342 G CA 0.856 45.901 45.100 -0.091 0.000 0.775 342 G HN 0.504 nan 8.290 nan 0.000 0.543 343 G N 0.383 109.004 108.800 -0.299 0.000 2.440 343 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.218 343 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.218 343 G C 2.104 176.663 174.900 -0.569 0.000 1.154 343 G CA 1.690 46.543 45.100 -0.412 0.000 0.767 343 G HN 0.516 nan 8.290 nan 0.000 0.552 344 S N 0.226 115.458 115.700 -0.780 0.000 2.356 344 S HA -0.082 4.388 4.470 -0.000 0.000 0.223 344 S C 2.435 176.779 174.600 -0.426 0.000 1.032 344 S CA 1.276 59.038 58.200 -0.730 0.000 1.005 344 S CB -0.297 62.306 63.200 -0.995 0.000 0.867 344 S HN 0.362 nan 8.310 nan 0.000 0.449 345 I N 1.230 121.596 120.570 -0.340 0.000 2.226 345 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 345 I C 2.346 178.275 176.117 -0.314 0.000 1.100 345 I CA 0.953 62.104 61.300 -0.248 0.000 1.374 345 I CB -0.372 37.523 38.000 -0.175 0.000 1.057 345 I HN 0.344 nan 8.210 nan 0.000 0.413 346 L N 1.167 122.156 121.223 -0.391 0.000 2.083 346 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 346 L C 2.326 178.712 176.870 -0.808 0.000 1.083 346 L CA 2.089 56.618 54.840 -0.518 0.000 0.752 346 L CB -0.604 41.160 42.059 -0.491 0.000 0.899 346 L HN 0.158 nan 8.230 nan 0.000 0.433 347 A N -2.123 120.194 122.820 -0.837 0.000 2.169 347 A HA 0.047 4.367 4.320 -0.000 0.000 0.212 347 A C 2.298 179.655 177.584 -0.377 0.000 1.153 347 A CA 1.077 52.540 52.037 -0.957 0.000 0.756 347 A CB -0.436 18.173 19.000 -0.651 0.000 0.813 347 A HN 0.458 nan 8.150 nan 0.000 0.471 348 S N -0.357 115.176 115.700 -0.278 0.000 2.470 348 S HA 0.227 4.697 4.470 -0.000 0.000 0.225 348 S C 0.689 175.228 174.600 -0.101 0.000 1.006 348 S CA -0.233 57.893 58.200 -0.124 0.000 0.934 348 S CB -0.304 62.831 63.200 -0.109 0.000 0.778 348 S HN 0.499 nan 8.310 nan 0.000 0.517 349 L N 2.438 123.561 121.223 -0.166 0.000 2.490 349 L HA 0.038 4.377 4.340 -0.000 0.000 0.274 349 L C 1.747 178.590 176.870 -0.045 0.000 1.201 349 L CA -0.252 54.518 54.840 -0.117 0.000 0.869 349 L CB 0.549 42.510 42.059 -0.164 0.000 1.123 349 L HN 0.303 nan 8.230 nan 0.000 0.484 350 S N -0.364 115.323 115.700 -0.022 0.000 2.419 350 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 350 S C 1.697 176.305 174.600 0.014 0.000 1.016 350 S CA 1.197 59.406 58.200 0.015 0.000 0.974 350 S CB -0.605 62.599 63.200 0.007 0.000 0.786 350 S HN 0.882 nan 8.310 nan 0.000 0.492 351 T N -2.014 112.529 114.554 -0.019 0.000 3.051 351 T HA 0.054 4.403 4.350 -0.000 0.000 0.269 351 T C 1.270 175.942 174.700 -0.047 0.000 1.127 351 T CA 0.457 62.538 62.100 -0.032 0.000 1.107 351 T CB -0.683 68.151 68.868 -0.056 0.000 0.898 351 T HN 0.300 nan 8.240 nan 0.000 0.517 352 F N 1.928 121.711 119.950 -0.278 0.000 2.128 352 F HA 0.116 4.643 4.527 -0.000 0.000 0.295 352 F C 2.599 178.105 175.800 -0.489 0.000 1.100 352 F CA 0.703 58.391 58.000 -0.520 0.000 1.260 352 F CB -0.671 37.904 39.000 -0.708 0.000 1.009 352 F HN 0.125 nan 8.300 nan 0.000 0.476 353 Q N -0.552 119.228 119.800 -0.034 0.000 2.188 353 Q HA -0.369 3.971 4.340 -0.000 0.000 0.217 353 Q C 2.082 178.160 176.000 0.131 0.000 1.018 353 Q CA 2.363 58.306 55.803 0.234 0.000 0.910 353 Q CB -0.338 28.520 28.738 0.199 0.000 0.979 353 Q HN 0.335 nan 8.270 nan 0.000 0.413 354 Q N -0.736 119.044 119.800 -0.033 0.000 2.269 354 Q HA 0.080 4.420 4.340 -0.000 0.000 0.201 354 Q C 1.673 177.618 176.000 -0.091 0.000 0.946 354 Q CA 1.015 56.807 55.803 -0.019 0.000 0.877 354 Q CB 0.149 28.879 28.738 -0.013 0.000 0.963 354 Q HN 0.457 nan 8.270 nan 0.000 0.472 355 M N -1.603 117.801 119.600 -0.327 0.000 2.492 355 M HA -0.029 4.451 4.480 -0.000 0.000 0.262 355 M C -0.078 176.011 176.300 -0.352 0.000 1.090 355 M CA 0.101 55.167 55.300 -0.389 0.000 1.110 355 M CB 0.023 32.231 32.600 -0.654 0.000 1.407 355 M HN 0.074 nan 8.290 nan 0.000 0.470 356 W N 1.201 122.271 121.300 -0.384 0.000 2.124 356 W HA 0.064 4.723 4.660 -0.000 0.000 0.356 356 W C -0.009 176.510 176.519 0.001 0.000 1.302 356 W CA -0.446 56.781 57.345 -0.196 0.000 1.293 356 W CB 0.283 29.674 29.460 -0.115 0.000 1.199 356 W HN -0.034 nan 8.180 nan 0.000 0.606 357 I N 2.801 123.625 120.570 0.424 0.000 2.307 357 I HA 0.113 4.283 4.170 -0.000 0.000 0.289 357 I C 0.659 176.998 176.117 0.371 0.000 1.021 357 I CA -0.645 60.851 61.300 0.327 0.000 1.224 357 I CB 0.366 38.570 38.000 0.340 0.000 1.376 357 I HN 0.317 nan 8.210 nan 0.000 0.470 358 T N 1.674 116.362 114.554 0.223 0.000 2.882 358 T HA 0.171 4.521 4.350 -0.000 0.000 0.287 358 T C 0.993 175.705 174.700 0.020 0.000 1.014 358 T CA -0.580 61.603 62.100 0.138 0.000 1.049 358 T CB 1.860 70.769 68.868 0.069 0.000 1.001 358 T HN 0.660 nan 8.240 nan 0.000 0.525 359 K N 0.622 121.007 120.400 -0.025 0.000 2.057 359 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 359 K C 2.431 178.911 176.600 -0.200 0.000 1.049 359 K CA 1.544 57.648 56.287 -0.305 0.000 0.931 359 K CB -0.313 32.150 32.500 -0.060 0.000 0.714 359 K HN 0.791 nan 8.250 nan 0.000 0.440 360 Q N 0.711 120.459 119.800 -0.086 0.000 2.062 360 Q HA -0.278 4.062 4.340 -0.000 0.000 0.209 360 Q C 1.680 177.630 176.000 -0.083 0.000 0.996 360 Q CA 2.331 58.095 55.803 -0.066 0.000 0.859 360 Q CB -0.096 28.623 28.738 -0.032 0.000 0.920 360 Q HN 0.501 nan 8.270 nan 0.000 0.415 361 E N -0.666 119.496 120.200 -0.063 0.000 2.085 361 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 361 E C 1.853 178.396 176.600 -0.094 0.000 0.994 361 E CA 1.340 57.712 56.400 -0.047 0.000 0.801 361 E CB -0.360 29.348 29.700 0.012 0.000 0.743 361 E HN 0.475 nan 8.360 nan 0.000 0.453 362 Y N 2.355 122.454 120.300 -0.334 0.000 2.181 362 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 362 Y C 1.646 177.382 175.900 -0.274 0.000 1.146 362 Y CA 1.709 59.558 58.100 -0.418 0.000 1.164 362 Y CB -0.067 37.733 38.460 -1.101 0.000 0.982 362 Y HN -0.071 nan 8.280 nan 0.000 0.515 363 D N 0.149 120.365 120.400 -0.307 0.000 2.144 363 D HA -0.168 4.471 4.640 -0.000 0.000 0.199 363 D C 1.941 178.094 176.300 -0.246 0.000 0.984 363 D CA 1.776 55.613 54.000 -0.272 0.000 0.834 363 D CB -0.126 40.597 40.800 -0.128 0.000 0.955 363 D HN 0.624 nan 8.370 nan 0.000 0.465 364 E N 0.434 120.523 120.200 -0.185 0.000 2.021 364 E HA 0.028 4.378 4.350 -0.000 0.000 0.189 364 E C 2.018 178.531 176.600 -0.146 0.000 0.980 364 E CA 0.900 57.220 56.400 -0.132 0.000 0.803 364 E CB -0.029 29.620 29.700 -0.084 0.000 0.766 364 E HN 0.172 nan 8.360 nan 0.000 0.449 365 A N 1.067 123.796 122.820 -0.151 0.000 2.030 365 A HA 0.319 4.638 4.320 -0.000 0.000 0.215 365 A C 1.257 178.737 177.584 -0.173 0.000 1.164 365 A CA 1.066 53.032 52.037 -0.117 0.000 0.697 365 A CB -0.290 18.677 19.000 -0.055 0.000 0.827 365 A HN 0.343 nan 8.150 nan 0.000 0.457 366 G N -1.444 107.136 108.800 -0.366 0.000 2.725 366 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.220 366 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.220 366 G C -1.421 173.393 174.900 -0.144 0.000 1.357 366 G CA -0.249 44.550 45.100 -0.500 0.000 0.866 366 G HN 0.082 nan 8.290 nan 0.000 0.548 367 P HA -0.143 nan 4.420 nan 0.000 0.216 367 P C 2.264 179.640 177.300 0.127 0.000 1.157 367 P CA 2.803 66.065 63.100 0.270 0.000 0.880 367 P CB -0.244 31.577 31.700 0.201 0.000 0.791 368 S N -0.036 115.730 115.700 0.110 0.000 2.408 368 S HA -0.289 4.181 4.470 -0.000 0.000 0.241 368 S C 1.858 176.524 174.600 0.109 0.000 1.080 368 S CA 1.689 59.992 58.200 0.172 0.000 1.109 368 S CB -1.758 61.524 63.200 0.136 0.000 0.966 368 S HN 0.173 nan 8.310 nan 0.000 0.449 369 I N 0.971 121.589 120.570 0.081 0.000 2.462 369 I HA -0.216 3.954 4.170 -0.000 0.000 0.259 369 I C 2.252 178.395 176.117 0.044 0.000 1.156 369 I CA 1.080 62.426 61.300 0.077 0.000 1.417 369 I CB -0.139 37.914 38.000 0.088 0.000 1.088 369 I HN 0.239 nan 8.210 nan 0.000 0.442 370 V N 0.859 120.744 119.914 -0.048 0.000 2.490 370 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 370 V C 2.315 178.316 176.094 -0.155 0.000 1.061 370 V CA 2.027 64.241 62.300 -0.144 0.000 1.064 370 V CB -0.738 30.951 31.823 -0.222 0.000 0.670 370 V HN 0.494 nan 8.190 nan 0.000 0.461 371 H N 1.068 120.185 119.070 0.078 0.000 2.389 371 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 371 H C 2.423 177.827 175.328 0.127 0.000 1.081 371 H CA 1.994 58.096 56.048 0.089 0.000 1.345 371 H CB -0.159 29.641 29.762 0.064 0.000 1.393 371 H HN 0.590 nan 8.280 nan 0.000 0.520 372 R N 0.528 121.156 120.500 0.213 0.000 2.189 372 R HA 0.059 4.399 4.340 -0.000 0.000 0.203 372 R C 1.754 178.223 176.300 0.282 0.000 1.012 372 R CA 0.361 56.565 56.100 0.174 0.000 1.015 372 R CB 0.176 30.534 30.300 0.098 0.000 0.938 372 R HN -0.057 nan 8.270 nan 0.000 0.472 373 K N 0.483 121.009 120.400 0.211 0.000 2.186 373 K HA 0.077 4.397 4.320 -0.000 0.000 0.202 373 K C 1.652 178.308 176.600 0.092 0.000 1.052 373 K CA 0.906 57.301 56.287 0.180 0.000 0.965 373 K CB 0.129 32.677 32.500 0.080 0.000 0.746 373 K HN 0.224 nan 8.250 nan 0.000 0.457 374 C N -0.074 119.203 119.300 -0.039 0.000 3.544 374 C HA 0.203 4.663 4.460 -0.000 0.000 0.276 374 C C 0.879 175.618 174.990 -0.417 0.000 1.526 374 C CA -0.053 58.715 59.018 -0.417 0.000 1.636 374 C CB -0.979 26.415 27.740 -0.577 0.000 1.986 374 C HN 0.602 nan 8.230 nan 0.000 0.666 375 F N 0.000 119.966 119.950 0.027 0.000 2.286 375 F HA 0.000 4.527 4.527 0.000 0.000 0.279 375 F CA 0.000 58.063 58.000 0.105 0.000 1.383 375 F CB 0.000 39.052 39.000 0.087 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574