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 2nv1_1_C DATA FIRST_RESID 7 DATA SEQUENCE ERVKRGMAEM QKGGVIMDVI NAEQAKIAEE AGAVAVMALE RXXXXXXXXX DATA SEQUENCE GVARMADPTI VEEVMNAVSI PVMAKARIGH IVEARVLEAM GVDYIDESEV DATA SEQUENCE LTPADEEFHL NKNEYTVPFV CGCRDLGEAT RRIAEGASML RTKGEPGTGN DATA SEQUENCE IVEAVRHMRK VNAQVRKVVA MSEDELMTEA KNLGAPYELL LQIKKDGKLP DATA SEQUENCE VVNFAAGGVA TPADAALMMQ LGADGVFVGS GIFKSDNPAK FAKAIVEATT DATA SEQUENCE HFTDYKLIAE LSKEL 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.622 176.600 0.037 0.000 1.382 7 E CA 0.000 56.423 56.400 0.038 0.000 0.976 7 E CB 0.000 29.720 29.700 0.033 0.000 0.812 8 R N 1.371 121.889 120.500 0.030 0.000 2.113 8 R HA -0.127 4.215 4.340 0.002 0.000 0.244 8 R C 2.161 178.480 176.300 0.031 0.000 1.142 8 R CA 2.221 58.338 56.100 0.028 0.000 0.953 8 R CB -1.792 nan 30.300 nan 0.000 0.860 8 R HN 0.098 nan 8.270 nan 0.000 0.438 9 V N 1.330 121.260 119.914 0.027 0.000 2.233 9 V HA -0.346 3.776 4.120 0.002 0.000 0.247 9 V C 2.548 178.660 176.094 0.030 0.000 1.050 9 V CA 2.497 64.811 62.300 0.023 0.000 1.010 9 V CB -0.579 31.252 31.823 0.013 0.000 0.637 9 V HN 0.624 nan 8.190 nan 0.000 0.444 10 K N -0.174 120.247 120.400 0.034 0.000 2.034 10 K HA -0.248 4.073 4.320 0.002 0.000 0.214 10 K C 2.347 178.999 176.600 0.086 0.000 1.051 10 K CA 2.053 58.368 56.287 0.047 0.000 0.931 10 K CB -0.324 32.214 32.500 0.064 0.000 0.715 10 K HN 0.420 nan 8.250 nan 0.000 0.446 11 R N -0.299 120.248 120.500 0.077 0.000 2.119 11 R HA -0.034 4.308 4.340 0.002 0.000 0.222 11 R C 2.523 178.870 176.300 0.077 0.000 1.088 11 R CA 0.914 57.063 56.100 0.082 0.000 0.984 11 R CB -0.317 30.020 30.300 0.061 0.000 0.884 11 R HN 0.320 nan 8.270 nan 0.000 0.447 12 G N 1.309 110.147 108.800 0.063 0.000 2.421 12 G HA2 -0.267 3.694 3.960 0.002 0.000 0.216 12 G HA3 -0.267 3.694 3.960 0.002 0.000 0.216 12 G C 1.460 176.404 174.900 0.072 0.000 1.171 12 G CA 0.681 45.815 45.100 0.057 0.000 0.775 12 G HN 0.128 nan 8.290 nan 0.000 0.543 13 M N 0.864 120.516 119.600 0.086 0.000 2.080 13 M HA -0.030 4.452 4.480 0.002 0.000 0.260 13 M C 3.100 179.521 176.300 0.201 0.000 1.068 13 M CA 1.481 56.856 55.300 0.126 0.000 1.109 13 M CB -0.419 32.238 32.600 0.094 0.000 1.342 13 M HN 0.301 nan 8.290 nan 0.000 0.405 14 A N 0.227 123.185 122.820 0.229 0.000 1.892 14 A HA -0.258 4.063 4.320 0.002 0.000 0.218 14 A C 1.992 179.594 177.584 0.031 0.000 1.188 14 A CA 2.225 54.338 52.037 0.127 0.000 0.631 14 A CB -0.979 18.091 19.000 0.116 0.000 0.822 14 A HN 0.592 nan 8.150 nan 0.000 0.447 15 E N -0.685 119.554 120.200 0.066 0.000 2.209 15 E HA -0.183 4.168 4.350 0.002 0.000 0.196 15 E C 1.920 178.560 176.600 0.067 0.000 0.993 15 E CA 1.192 57.633 56.400 0.068 0.000 0.819 15 E CB -0.215 29.522 29.700 0.061 0.000 0.745 15 E HN 0.720 nan 8.360 nan 0.000 0.477 16 M N -0.112 119.524 119.600 0.061 0.000 2.358 16 M HA -0.174 4.307 4.480 0.002 0.000 0.264 16 M C 1.644 177.973 176.300 0.049 0.000 1.064 16 M CA 1.293 56.624 55.300 0.052 0.000 1.093 16 M CB -0.005 32.629 32.600 0.056 0.000 1.401 16 M HN 0.065 nan 8.290 nan 0.000 0.440 17 Q N 0.432 120.261 119.800 0.049 0.000 2.403 17 Q HA 0.067 4.408 4.340 0.002 0.000 0.203 17 Q C 0.461 176.597 176.000 0.227 0.000 0.932 17 Q CA 0.117 55.968 55.803 0.082 0.000 0.945 17 Q CB -0.005 28.703 28.738 -0.049 0.000 1.045 17 Q HN 0.330 nan 8.270 nan 0.000 0.511 18 K N 0.531 121.041 120.400 0.182 0.000 2.491 18 K HA 0.023 4.344 4.320 0.002 0.000 0.279 18 K C 0.732 177.316 176.600 -0.027 0.000 1.026 18 K CA 1.074 57.424 56.287 0.106 0.000 1.070 18 K CB -0.053 32.493 32.500 0.077 0.000 0.887 18 K HN 0.308 nan 8.250 nan 0.000 0.481 19 G N 2.357 111.055 108.800 -0.171 0.000 2.195 19 G HA2 -0.231 3.731 3.960 0.002 0.000 0.246 19 G HA3 -0.231 3.731 3.960 0.002 0.000 0.246 19 G C 0.357 175.151 174.900 -0.176 0.000 0.984 19 G CA -0.063 44.939 45.100 -0.163 0.000 0.633 19 G HN 0.971 nan 8.290 nan 0.000 0.525 20 G N -1.139 107.565 108.800 -0.159 0.000 2.522 20 G HA2 0.672 4.633 3.960 0.002 0.000 0.304 20 G HA3 0.672 4.633 3.960 0.002 0.000 0.304 20 G C -0.434 174.382 174.900 -0.139 0.000 1.210 20 G CA 0.045 45.087 45.100 -0.095 0.000 0.960 20 G HN 0.958 nan 8.290 nan 0.000 0.497 21 V N 0.522 120.383 119.914 -0.088 0.000 2.459 21 V HA 0.426 4.547 4.120 0.002 0.000 0.295 21 V C -0.192 175.848 176.094 -0.089 0.000 1.029 21 V CA -0.460 61.782 62.300 -0.096 0.000 0.874 21 V CB 1.397 33.168 31.823 -0.088 0.000 0.985 21 V HN 0.516 nan 8.190 nan 0.000 0.438 22 I N 5.358 125.841 120.570 -0.145 0.000 2.378 22 I HA 0.515 4.686 4.170 0.002 0.000 0.291 22 I C -0.259 175.852 176.117 -0.009 0.000 0.992 22 I CA -0.300 60.907 61.300 -0.155 0.000 1.154 22 I CB 1.697 39.417 38.000 -0.466 0.000 1.315 22 I HN 0.431 nan 8.210 nan 0.000 0.448 23 M N 4.549 124.174 119.600 0.041 0.000 2.383 23 M HA 0.349 4.830 4.480 0.002 0.000 0.325 23 M C -1.080 175.308 176.300 0.146 0.000 1.092 23 M CA -0.895 54.461 55.300 0.094 0.000 0.961 23 M CB 1.670 34.322 32.600 0.087 0.000 1.672 23 M HN 0.357 nan 8.290 nan 0.000 0.438 24 D N 2.940 123.440 120.400 0.167 0.000 2.417 24 D HA 0.328 4.970 4.640 0.002 0.000 0.250 24 D C -0.566 175.837 176.300 0.171 0.000 1.166 24 D CA 0.235 54.325 54.000 0.149 0.000 0.881 24 D CB 0.820 41.699 40.800 0.131 0.000 1.164 24 D HN 0.404 nan 8.370 nan 0.000 0.467 25 V N 0.219 120.175 119.914 0.070 0.000 2.925 25 V HA 0.501 4.622 4.120 0.002 0.000 0.311 25 V C 0.554 176.601 176.094 -0.078 0.000 1.104 25 V CA -0.883 61.387 62.300 -0.050 0.000 0.954 25 V CB 1.865 33.655 31.823 -0.054 0.000 1.022 25 V HN 0.540 nan 8.190 nan 0.000 0.427 26 I N -0.123 120.357 120.570 -0.148 0.000 4.139 26 I HA 0.556 4.727 4.170 0.002 0.000 0.335 26 I C 0.195 176.253 176.117 -0.098 0.000 1.327 26 I CA 0.174 61.415 61.300 -0.098 0.000 1.112 26 I CB 0.122 38.071 38.000 -0.086 0.000 1.058 26 I HN 0.894 nan 8.210 nan 0.000 0.396 27 N N 0.131 118.753 118.700 -0.130 0.000 3.116 27 N HA 0.438 5.180 4.740 0.002 0.000 0.244 27 N C 0.301 175.751 175.510 -0.101 0.000 1.485 27 N CA -0.176 52.814 53.050 -0.101 0.000 0.884 27 N CB 0.981 39.409 38.487 -0.098 0.000 1.415 27 N HN -0.130 nan 8.380 nan 0.000 0.524 28 A N -0.257 122.522 122.820 -0.068 0.000 1.933 28 A HA -0.192 4.130 4.320 0.002 0.000 0.218 28 A C 1.806 179.357 177.584 -0.054 0.000 1.175 28 A CA 2.080 54.088 52.037 -0.049 0.000 0.628 28 A CB -1.063 17.918 19.000 -0.031 0.000 0.814 28 A HN 0.860 nan 8.150 nan 0.000 0.444 29 E N -0.274 119.884 120.200 -0.071 0.000 2.051 29 E HA -0.261 4.091 4.350 0.002 0.000 0.192 29 E C 2.141 178.686 176.600 -0.091 0.000 0.991 29 E CA 1.487 57.850 56.400 -0.062 0.000 0.799 29 E CB -0.225 29.438 29.700 -0.061 0.000 0.748 29 E HN 0.749 nan 8.360 nan 0.000 0.449 30 Q N -0.043 119.613 119.800 -0.240 0.000 2.079 30 Q HA -0.144 4.197 4.340 0.002 0.000 0.200 30 Q C 2.274 178.198 176.000 -0.127 0.000 0.974 30 Q CA 1.182 56.699 55.803 -0.477 0.000 0.840 30 Q CB -0.169 27.967 28.738 -1.004 0.000 0.898 30 Q HN 0.388 nan 8.270 nan 0.000 0.430 31 A N 1.842 124.609 122.820 -0.089 0.000 1.865 31 A HA -0.260 4.062 4.320 0.002 0.000 0.217 31 A C 1.969 179.574 177.584 0.034 0.000 1.191 31 A CA 1.816 53.850 52.037 -0.006 0.000 0.623 31 A CB -0.406 18.584 19.000 -0.017 0.000 0.826 31 A HN 0.207 nan 8.150 nan 0.000 0.444 32 K N -0.545 119.869 120.400 0.023 0.000 2.057 32 K HA -0.060 4.261 4.320 0.002 0.000 0.207 32 K C 1.824 178.465 176.600 0.068 0.000 1.049 32 K CA 1.513 57.822 56.287 0.037 0.000 0.931 32 K CB -0.414 32.101 32.500 0.024 0.000 0.714 32 K HN 0.547 nan 8.250 nan 0.000 0.440 33 I N 1.197 121.831 120.570 0.107 0.000 2.163 33 I HA -0.333 3.838 4.170 0.002 0.000 0.243 33 I C 2.551 178.754 176.117 0.143 0.000 1.085 33 I CA 1.318 62.712 61.300 0.156 0.000 1.347 33 I CB -0.449 37.727 38.000 0.292 0.000 1.044 33 I HN 0.181 nan 8.210 nan 0.000 0.408 34 A N 0.241 123.171 122.820 0.185 0.000 1.877 34 A HA -0.290 4.031 4.320 0.002 0.000 0.216 34 A C 2.332 179.953 177.584 0.062 0.000 1.186 34 A CA 2.107 54.218 52.037 0.123 0.000 0.620 34 A CB -0.728 18.366 19.000 0.156 0.000 0.822 34 A HN 0.527 nan 8.150 nan 0.000 0.443 35 E N -0.585 119.650 120.200 0.059 0.000 2.051 35 E HA -0.268 4.083 4.350 0.002 0.000 0.192 35 E C 1.966 178.585 176.600 0.032 0.000 0.991 35 E CA 1.523 57.946 56.400 0.037 0.000 0.799 35 E CB -0.135 29.584 29.700 0.033 0.000 0.748 35 E HN 0.571 nan 8.360 nan 0.000 0.449 36 E N 0.232 120.456 120.200 0.039 0.000 2.150 36 E HA -0.090 4.261 4.350 0.002 0.000 0.193 36 E C 1.595 178.212 176.600 0.028 0.000 0.985 36 E CA 1.227 57.647 56.400 0.033 0.000 0.814 36 E CB -0.219 29.504 29.700 0.038 0.000 0.752 36 E HN 0.349 nan 8.360 nan 0.000 0.466 37 A N -0.649 122.188 122.820 0.029 0.000 2.119 37 A HA 0.242 4.563 4.320 0.002 0.000 0.217 37 A C 1.810 179.399 177.584 0.008 0.000 1.153 37 A CA 1.184 53.230 52.037 0.015 0.000 0.692 37 A CB -0.492 18.508 19.000 0.001 0.000 0.799 37 A HN 0.516 nan 8.150 nan 0.000 0.458 38 G N -2.488 106.318 108.800 0.009 0.000 2.154 38 G HA2 0.201 4.162 3.960 0.002 0.000 0.186 38 G HA3 0.201 4.162 3.960 0.002 0.000 0.186 38 G C 0.357 175.252 174.900 -0.007 0.000 1.000 38 G CA 0.095 45.197 45.100 0.003 0.000 0.664 38 G HN 1.519 nan 8.290 nan 0.000 0.513 39 A N 0.178 122.995 122.820 -0.006 0.000 2.561 39 A HA 0.539 4.861 4.320 0.002 0.000 0.234 39 A C 1.859 179.436 177.584 -0.012 0.000 1.055 39 A CA 0.940 52.968 52.037 -0.014 0.000 0.756 39 A CB 0.507 19.507 19.000 -0.000 0.000 0.986 39 A HN 1.659 nan 8.150 nan 0.000 0.505 40 V N -0.602 119.298 119.914 -0.024 0.000 3.406 40 V HA 0.515 4.636 4.120 0.002 0.000 0.263 40 V C 0.760 176.837 176.094 -0.027 0.000 1.172 40 V CA 1.141 63.430 62.300 -0.019 0.000 1.140 40 V CB -1.593 30.222 31.823 -0.013 0.000 0.784 40 V HN 1.906 nan 8.190 nan 0.000 0.467 41 A N -0.202 122.594 122.820 -0.040 0.000 2.566 41 A HA 0.770 5.091 4.320 0.002 0.000 0.290 41 A C -0.928 176.649 177.584 -0.010 0.000 1.071 41 A CA 0.022 52.041 52.037 -0.030 0.000 0.658 41 A CB 1.517 20.465 19.000 -0.087 0.000 1.285 41 A HN 1.362 nan 8.150 nan 0.000 0.427 42 V N -1.971 117.956 119.914 0.022 0.000 2.823 42 V HA 0.897 5.018 4.120 0.002 0.000 0.312 42 V C -0.414 175.719 176.094 0.066 0.000 1.072 42 V CA -0.742 61.587 62.300 0.048 0.000 0.937 42 V CB 1.708 33.560 31.823 0.049 0.000 1.013 42 V HN 1.329 nan 8.190 nan 0.000 0.430 43 M N 4.401 124.056 119.600 0.092 0.000 2.047 43 M HA 0.791 5.272 4.480 0.002 0.000 0.342 43 M C 0.109 176.441 176.300 0.054 0.000 1.058 43 M CA -0.421 54.934 55.300 0.091 0.000 0.991 43 M CB 0.379 33.063 32.600 0.140 0.000 1.474 43 M HN 1.199 nan 8.290 nan 0.000 0.419 44 A N 6.443 129.281 122.820 0.030 0.000 2.491 44 A HA 0.542 4.863 4.320 0.002 0.000 0.261 44 A C -0.819 176.766 177.584 0.003 0.000 1.101 44 A CA -0.082 51.960 52.037 0.007 0.000 0.772 44 A CB -0.247 18.751 19.000 -0.002 0.000 1.043 44 A HN 0.924 nan 8.150 nan 0.000 0.501 45 L N 1.718 122.939 121.223 -0.003 0.000 2.341 45 L HA 0.406 4.747 4.340 0.002 0.000 0.267 45 L C 1.093 177.954 176.870 -0.014 0.000 1.009 45 L CA -0.401 54.436 54.840 -0.004 0.000 0.819 45 L CB 2.126 44.189 42.059 0.007 0.000 1.323 45 L HN 1.018 nan 8.230 nan 0.000 0.425 46 E N 1.400 121.593 120.200 -0.013 0.000 2.094 46 E HA 0.245 4.597 4.350 0.002 0.000 0.193 46 E C 0.487 177.083 176.600 -0.007 0.000 0.950 46 E CA 1.009 57.401 56.400 -0.014 0.000 0.842 46 E CB 0.562 30.253 29.700 -0.015 0.000 0.816 46 E HN 0.642 nan 8.360 nan 0.000 0.465 58 V N 1.098 121.016 119.914 0.007 0.000 2.406 58 V HA 0.620 4.741 4.120 0.002 0.000 0.272 58 V C 0.855 176.953 176.094 0.007 0.000 1.043 58 V CA -0.050 62.256 62.300 0.010 0.000 0.915 58 V CB 1.201 33.033 31.823 0.015 0.000 0.988 58 V HN 1.260 nan 8.190 nan 0.000 0.466 59 A N 7.093 129.917 122.820 0.006 0.000 2.252 59 A HA 0.748 5.069 4.320 0.002 0.000 0.309 59 A C 0.229 177.813 177.584 -0.000 0.000 1.285 59 A CA -0.540 51.497 52.037 0.001 0.000 0.900 59 A CB 0.353 19.353 19.000 -0.000 0.000 1.157 59 A HN 0.897 nan 8.150 nan 0.000 0.536 60 R N 1.759 122.253 120.500 -0.009 0.000 3.029 60 R HA 0.565 4.906 4.340 0.002 0.000 0.239 60 R C 0.148 176.423 176.300 -0.043 0.000 1.351 60 R CA -1.126 54.960 56.100 -0.024 0.000 1.052 60 R CB 0.809 31.093 30.300 -0.027 0.000 1.354 60 R HN 0.814 nan 8.270 nan 0.000 0.499 61 M N 1.445 120.998 119.600 -0.079 0.000 2.246 61 M HA 0.064 4.545 4.480 0.002 0.000 0.327 61 M C -0.244 176.024 176.300 -0.053 0.000 1.090 61 M CA 0.375 55.629 55.300 -0.077 0.000 1.087 61 M CB 0.573 33.101 32.600 -0.119 0.000 1.587 61 M HN 0.747 nan 8.290 nan 0.000 0.444 62 A N 3.659 126.455 122.820 -0.041 0.000 2.425 62 A HA 0.074 4.395 4.320 0.002 0.000 0.242 62 A C -0.135 177.430 177.584 -0.031 0.000 1.077 62 A CA -0.427 51.592 52.037 -0.031 0.000 0.781 62 A CB 0.078 19.063 19.000 -0.025 0.000 1.020 62 A HN 0.876 nan 8.150 nan 0.000 0.494 63 D N 1.909 122.294 120.400 -0.025 0.000 2.662 63 D HA -0.000 4.641 4.640 0.002 0.000 0.237 63 D C -1.450 174.837 176.300 -0.022 0.000 1.154 63 D CA -0.883 53.104 54.000 -0.022 0.000 0.861 63 D CB 0.725 41.514 40.800 -0.018 0.000 1.146 63 D HN 0.142 nan 8.370 nan 0.000 0.518 64 P HA -0.120 nan 4.420 nan 0.000 0.218 64 P C 1.198 178.488 177.300 -0.017 0.000 1.146 64 P CA 1.122 64.210 63.100 -0.019 0.000 0.813 64 P CB 0.214 31.904 31.700 -0.017 0.000 0.778 65 T N -0.556 113.989 114.554 -0.016 0.000 2.684 65 T HA -0.151 4.201 4.350 0.002 0.000 0.267 65 T C 1.744 176.433 174.700 -0.017 0.000 1.036 65 T CA 1.162 63.253 62.100 -0.015 0.000 1.148 65 T CB -0.915 67.945 68.868 -0.013 0.000 0.863 65 T HN 0.106 nan 8.240 nan 0.000 0.436 66 I N 0.871 121.429 120.570 -0.020 0.000 2.163 66 I HA -0.190 3.982 4.170 0.002 0.000 0.243 66 I C 2.495 178.599 176.117 -0.022 0.000 1.085 66 I CA 1.083 62.369 61.300 -0.023 0.000 1.347 66 I CB -0.479 37.507 38.000 -0.024 0.000 1.044 66 I HN 0.099 nan 8.210 nan 0.000 0.408 67 V N 0.362 120.264 119.914 -0.020 0.000 2.343 67 V HA -0.273 3.848 4.120 0.002 0.000 0.247 67 V C 2.320 178.405 176.094 -0.015 0.000 1.051 67 V CA 1.894 64.183 62.300 -0.017 0.000 1.036 67 V CB -0.688 31.123 31.823 -0.019 0.000 0.654 67 V HN 0.419 nan 8.190 nan 0.000 0.451 68 E N -0.165 120.026 120.200 -0.015 0.000 2.110 68 E HA -0.273 4.078 4.350 0.002 0.000 0.193 68 E C 2.281 178.873 176.600 -0.013 0.000 0.988 68 E CA 1.402 57.794 56.400 -0.013 0.000 0.804 68 E CB -0.107 29.585 29.700 -0.012 0.000 0.745 68 E HN 0.719 nan 8.360 nan 0.000 0.458 69 E N 0.399 120.590 120.200 -0.016 0.000 2.058 69 E HA -0.200 4.151 4.350 0.002 0.000 0.194 69 E C 2.028 178.617 176.600 -0.017 0.000 0.997 69 E CA 1.376 57.765 56.400 -0.017 0.000 0.801 69 E CB 0.145 29.831 29.700 -0.022 0.000 0.746 69 E HN 0.060 nan 8.360 nan 0.000 0.450 70 V N 1.040 120.943 119.914 -0.018 0.000 2.358 70 V HA -0.261 3.860 4.120 0.002 0.000 0.246 70 V C 2.437 178.528 176.094 -0.006 0.000 1.047 70 V CA 1.857 64.148 62.300 -0.015 0.000 1.035 70 V CB -0.416 31.399 31.823 -0.013 0.000 0.658 70 V HN 0.392 nan 8.190 nan 0.000 0.452 71 M N 0.039 119.636 119.600 -0.006 0.000 2.213 71 M HA -0.192 4.289 4.480 0.002 0.000 0.263 71 M C 1.788 178.086 176.300 -0.003 0.000 1.062 71 M CA 1.884 57.182 55.300 -0.003 0.000 1.105 71 M CB -0.704 31.892 32.600 -0.006 0.000 1.385 71 M HN 0.448 nan 8.290 nan 0.000 0.417 72 N N 0.082 118.779 118.700 -0.006 0.000 2.494 72 N HA 0.040 4.782 4.740 0.002 0.000 0.182 72 N C 1.460 176.969 175.510 -0.003 0.000 1.076 72 N CA 0.529 53.576 53.050 -0.005 0.000 0.908 72 N CB 0.076 38.559 38.487 -0.006 0.000 0.967 72 N HN 0.282 nan 8.380 nan 0.000 0.449 73 A N 0.445 123.262 122.820 -0.004 0.000 2.147 73 A HA 0.183 4.504 4.320 0.002 0.000 0.211 73 A C 0.751 178.337 177.584 0.003 0.000 1.160 73 A CA 0.281 52.316 52.037 -0.003 0.000 0.781 73 A CB 0.132 19.126 19.000 -0.009 0.000 0.842 73 A HN 0.102 nan 8.150 nan 0.000 0.475 74 V N -5.056 114.862 119.914 0.006 0.000 3.181 74 V HA 0.680 4.801 4.120 0.002 0.000 0.308 74 V C 0.286 176.387 176.094 0.012 0.000 1.214 74 V CA -0.041 62.266 62.300 0.011 0.000 1.053 74 V CB 1.474 33.306 31.823 0.016 0.000 1.069 74 V HN -0.081 nan 8.190 nan 0.000 0.441 75 S N 0.960 116.668 115.700 0.014 0.000 2.523 75 S HA 0.412 4.883 4.470 0.002 0.000 0.217 75 S C 0.618 175.229 174.600 0.019 0.000 0.996 75 S CA 0.183 58.392 58.200 0.014 0.000 0.921 75 S CB -0.434 62.773 63.200 0.012 0.000 0.829 75 S HN 0.776 nan 8.310 nan 0.000 0.495 76 I N -0.106 120.478 120.570 0.022 0.000 2.834 76 I HA 0.489 4.661 4.170 0.002 0.000 0.305 76 I C -2.887 173.253 176.117 0.039 0.000 1.008 76 I CA -2.807 58.510 61.300 0.028 0.000 1.273 76 I CB -0.185 37.829 38.000 0.023 0.000 1.432 76 I HN -0.233 nan 8.210 nan 0.000 0.557 77 P HA 0.114 nan 4.420 nan 0.000 0.266 77 P C -0.899 176.454 177.300 0.088 0.000 1.195 77 P CA -0.042 63.117 63.100 0.100 0.000 0.768 77 P CB 0.694 32.508 31.700 0.191 0.000 0.838 78 V N 4.556 124.525 119.914 0.090 0.000 2.448 78 V HA 0.422 4.543 4.120 0.002 0.000 0.295 78 V C 0.271 176.425 176.094 0.100 0.000 1.025 78 V CA -0.332 62.009 62.300 0.070 0.000 0.859 78 V CB 1.239 33.082 31.823 0.033 0.000 0.988 78 V HN 0.486 nan 8.190 nan 0.000 0.431 79 M N 3.506 123.164 119.600 0.096 0.000 2.705 79 M HA 0.929 5.410 4.480 0.002 0.000 0.311 79 M C -0.237 176.086 176.300 0.039 0.000 1.214 79 M CA -0.606 54.751 55.300 0.095 0.000 0.920 79 M CB 2.256 34.927 32.600 0.119 0.000 1.687 79 M HN 0.705 nan 8.290 nan 0.000 0.481 80 A N 0.928 123.751 122.820 0.005 0.000 2.609 80 A HA 0.722 5.043 4.320 0.002 0.000 0.291 80 A C -1.585 175.976 177.584 -0.039 0.000 1.096 80 A CA -0.984 51.043 52.037 -0.017 0.000 0.684 80 A CB 1.706 20.689 19.000 -0.029 0.000 1.282 80 A HN 0.789 nan 8.150 nan 0.000 0.412 81 K N 0.375 120.754 120.400 -0.035 0.000 2.138 81 K HA 0.704 5.025 4.320 0.002 0.000 0.263 81 K C -0.325 176.254 176.600 -0.034 0.000 0.965 81 K CA -0.271 55.994 56.287 -0.035 0.000 0.868 81 K CB 2.113 34.594 32.500 -0.031 0.000 1.083 81 K HN 0.865 nan 8.250 nan 0.000 0.443 82 A N 2.813 125.625 122.820 -0.013 0.000 2.374 82 A HA 0.468 4.789 4.320 0.002 0.000 0.317 82 A C -0.523 177.080 177.584 0.031 0.000 1.094 82 A CA -0.891 51.148 52.037 0.003 0.000 0.765 82 A CB 0.833 19.862 19.000 0.048 0.000 1.268 82 A HN 0.739 nan 8.150 nan 0.000 0.438 83 R N 0.770 121.292 120.500 0.038 0.000 2.679 83 R HA 0.177 4.519 4.340 0.002 0.000 0.268 83 R C -0.372 175.974 176.300 0.076 0.000 1.044 83 R CA 0.061 56.199 56.100 0.064 0.000 1.105 83 R CB 0.240 30.607 30.300 0.112 0.000 0.989 83 R HN 0.651 nan 8.270 nan 0.000 0.447 84 I N 2.090 122.664 120.570 0.006 0.000 2.826 84 I HA -0.170 4.002 4.170 0.002 0.000 0.295 84 I C 1.480 177.570 176.117 -0.045 0.000 1.213 84 I CA 1.437 62.693 61.300 -0.072 0.000 1.436 84 I CB 0.330 38.191 38.000 -0.232 0.000 1.348 84 I HN 1.009 nan 8.210 nan 0.000 0.570 85 G N 4.303 113.089 108.800 -0.024 0.000 2.189 85 G HA2 -0.303 3.658 3.960 0.002 0.000 0.267 85 G HA3 -0.303 3.658 3.960 0.002 0.000 0.267 85 G C 0.442 175.380 174.900 0.063 0.000 0.975 85 G CA -0.122 44.991 45.100 0.021 0.000 0.644 85 G HN 0.774 nan 8.290 nan 0.000 0.537 86 H N 0.981 120.074 119.070 0.038 0.000 3.014 86 H HA 0.417 4.974 4.556 0.002 0.000 0.266 86 H C 1.906 177.295 175.328 0.103 0.000 1.455 86 H CA -0.130 55.953 56.048 0.058 0.000 1.402 86 H CB -0.342 29.446 29.762 0.043 0.000 1.626 86 H HN 0.334 nan 8.280 nan 0.000 0.520 87 I N 3.185 123.900 120.570 0.243 0.000 2.208 87 I HA -0.301 3.871 4.170 0.002 0.000 0.245 87 I C 2.046 178.372 176.117 0.348 0.000 1.097 87 I CA 0.923 62.398 61.300 0.291 0.000 1.363 87 I CB 0.027 38.126 38.000 0.165 0.000 1.051 87 I HN 0.343 nan 8.210 nan 0.000 0.413 88 V N 0.242 120.380 119.914 0.374 0.000 2.535 88 V HA -0.160 3.961 4.120 0.002 0.000 0.246 88 V C 2.284 178.497 176.094 0.199 0.000 1.045 88 V CA 1.389 63.853 62.300 0.272 0.000 1.058 88 V CB -0.546 31.415 31.823 0.230 0.000 0.689 88 V HN 0.384 nan 8.190 nan 0.000 0.461 89 E N 0.701 120.978 120.200 0.127 0.000 2.085 89 E HA -0.237 4.115 4.350 0.002 0.000 0.194 89 E C 2.352 178.982 176.600 0.049 0.000 0.994 89 E CA 1.468 57.809 56.400 -0.098 0.000 0.801 89 E CB -0.298 29.190 29.700 -0.353 0.000 0.743 89 E HN 0.596 nan 8.360 nan 0.000 0.453 90 A N 1.510 124.430 122.820 0.166 0.000 1.877 90 A HA -0.166 4.155 4.320 0.002 0.000 0.216 90 A C 2.073 179.838 177.584 0.302 0.000 1.186 90 A CA 1.086 53.243 52.037 0.200 0.000 0.620 90 A CB -0.273 18.869 19.000 0.236 0.000 0.822 90 A HN 0.025 nan 8.150 nan 0.000 0.443 91 R N -0.399 120.330 120.500 0.381 0.000 2.115 91 R HA -0.049 4.292 4.340 0.002 0.000 0.230 91 R C 2.071 178.451 176.300 0.135 0.000 1.111 91 R CA 1.263 57.528 56.100 0.274 0.000 0.976 91 R CB -1.114 29.282 30.300 0.160 0.000 0.870 91 R HN 0.447 nan 8.270 nan 0.000 0.445 92 V N 1.473 121.445 119.914 0.097 0.000 2.307 92 V HA -0.195 3.926 4.120 0.002 0.000 0.245 92 V C 2.507 178.616 176.094 0.025 0.000 1.045 92 V CA 1.437 63.763 62.300 0.044 0.000 1.024 92 V CB -0.437 31.397 31.823 0.019 0.000 0.651 92 V HN 0.186 nan 8.190 nan 0.000 0.449 93 L N -0.119 121.114 121.223 0.017 0.000 2.046 93 L HA -0.225 4.116 4.340 0.002 0.000 0.208 93 L C 2.615 179.473 176.870 -0.019 0.000 1.077 93 L CA 2.074 56.903 54.840 -0.019 0.000 0.747 93 L CB -0.587 41.440 42.059 -0.054 0.000 0.896 93 L HN 0.458 nan 8.230 nan 0.000 0.432 94 E N 0.450 120.661 120.200 0.017 0.000 2.058 94 E HA -0.271 4.081 4.350 0.002 0.000 0.194 94 E C 2.192 178.802 176.600 0.017 0.000 0.997 94 E CA 1.351 57.769 56.400 0.029 0.000 0.801 94 E CB -0.021 29.766 29.700 0.146 0.000 0.746 94 E HN 0.461 nan 8.360 nan 0.000 0.450 95 A N 0.634 123.470 122.820 0.027 0.000 1.972 95 A HA -0.138 4.184 4.320 0.002 0.000 0.219 95 A C 2.112 179.695 177.584 -0.001 0.000 1.169 95 A CA 1.439 53.483 52.037 0.012 0.000 0.635 95 A CB -0.448 18.561 19.000 0.015 0.000 0.810 95 A HN 0.324 nan 8.150 nan 0.000 0.446 96 M N -1.358 118.239 119.600 -0.005 0.000 2.557 96 M HA 0.087 4.568 4.480 0.002 0.000 0.259 96 M C 1.353 177.642 176.300 -0.019 0.000 1.086 96 M CA 0.991 56.284 55.300 -0.012 0.000 1.096 96 M CB 0.043 32.635 32.600 -0.015 0.000 1.424 96 M HN 0.652 nan 8.290 nan 0.000 0.488 97 G N 1.055 109.839 108.800 -0.026 0.000 2.132 97 G HA2 -0.196 3.766 3.960 0.002 0.000 0.234 97 G HA3 -0.196 3.766 3.960 0.002 0.000 0.234 97 G C 0.135 175.006 174.900 -0.049 0.000 0.989 97 G CA 0.065 45.143 45.100 -0.036 0.000 0.676 97 G HN 0.535 nan 8.290 nan 0.000 0.522 98 V N -2.243 117.637 119.914 -0.056 0.000 2.999 98 V HA 0.368 4.489 4.120 0.002 0.000 0.307 98 V C 1.267 177.295 176.094 -0.109 0.000 1.084 98 V CA 0.841 63.103 62.300 -0.062 0.000 1.155 98 V CB 0.935 32.721 31.823 -0.063 0.000 0.975 98 V HN 0.161 nan 8.190 nan 0.000 0.490 99 D N 1.264 121.606 120.400 -0.098 0.000 2.194 99 D HA 0.078 4.720 4.640 0.002 0.000 0.204 99 D C -0.249 175.685 176.300 -0.609 0.000 0.964 99 D CA 1.807 55.654 54.000 -0.256 0.000 0.846 99 D CB 0.142 40.892 40.800 -0.083 0.000 0.962 99 D HN 0.737 nan 8.370 nan 0.000 0.490 100 Y N -0.750 119.479 120.300 -0.118 0.000 2.544 100 Y HA 0.431 4.982 4.550 0.001 0.000 0.342 100 Y C -0.348 175.404 175.900 -0.248 0.000 1.062 100 Y CA -0.825 57.171 58.100 -0.174 0.000 1.023 100 Y CB 1.803 40.199 38.460 -0.107 0.000 1.308 100 Y HN -0.331 nan 8.280 nan 0.000 0.457 101 I N 2.243 122.630 120.570 -0.304 0.000 2.404 101 I HA 0.264 4.435 4.170 0.002 0.000 0.293 101 I C -0.943 175.046 176.117 -0.213 0.000 0.992 101 I CA -0.733 60.332 61.300 -0.392 0.000 1.149 101 I CB 1.590 39.080 38.000 -0.850 0.000 1.315 101 I HN 0.537 nan 8.210 nan 0.000 0.446 102 D N 6.401 126.756 120.400 -0.075 0.000 2.359 102 D HA 0.051 4.692 4.640 0.002 0.000 0.230 102 D C -0.209 176.115 176.300 0.041 0.000 1.118 102 D CA -0.234 53.758 54.000 -0.014 0.000 0.844 102 D CB 0.956 41.709 40.800 -0.078 0.000 1.059 102 D HN 0.468 nan 8.370 nan 0.000 0.493 103 E N 2.924 123.216 120.200 0.154 0.000 1.944 103 E HA 0.115 4.466 4.350 0.002 0.000 0.272 103 E C -0.978 175.664 176.600 0.069 0.000 1.195 103 E CA -0.158 56.332 56.400 0.150 0.000 0.926 103 E CB 0.253 30.076 29.700 0.206 0.000 1.051 103 E HN 0.194 nan 8.360 nan 0.000 0.404 104 S N 3.641 119.356 115.700 0.025 0.000 2.456 104 S HA 0.053 4.524 4.470 0.002 0.000 0.316 104 S C 0.921 175.515 174.600 -0.010 0.000 1.089 104 S CA -0.814 57.380 58.200 -0.011 0.000 1.101 104 S CB 1.153 64.331 63.200 -0.037 0.000 0.995 104 S HN 0.651 nan 8.310 nan 0.000 0.468 105 E N 4.710 124.904 120.200 -0.010 0.000 2.472 105 E HA -0.058 4.293 4.350 0.002 0.000 0.200 105 E C 1.147 177.739 176.600 -0.013 0.000 1.046 105 E CA 0.760 57.154 56.400 -0.011 0.000 0.871 105 E CB -0.355 29.345 29.700 -0.001 0.000 0.806 105 E HN 0.488 nan 8.360 nan 0.000 0.533 106 V N 1.308 121.210 119.914 -0.019 0.000 2.591 106 V HA -0.037 4.084 4.120 0.002 0.000 0.249 106 V C 1.761 177.849 176.094 -0.010 0.000 1.053 106 V CA 0.664 62.955 62.300 -0.015 0.000 1.068 106 V CB -0.384 31.426 31.823 -0.022 0.000 0.689 106 V HN 0.183 nan 8.190 nan 0.000 0.462 107 L N 0.137 121.353 121.223 -0.011 0.000 2.466 107 L HA 0.190 4.531 4.340 0.002 0.000 0.257 107 L C 0.657 177.525 176.870 -0.003 0.000 1.189 107 L CA -0.043 54.794 54.840 -0.006 0.000 0.813 107 L CB 0.172 42.228 42.059 -0.005 0.000 1.118 107 L HN 0.088 nan 8.230 nan 0.000 0.471 108 T N 2.271 116.828 114.554 0.004 0.000 2.769 108 T HA 0.157 4.508 4.350 0.002 0.000 0.293 108 T C -2.268 172.436 174.700 0.008 0.000 0.931 108 T CA -0.868 61.235 62.100 0.005 0.000 1.139 108 T CB 0.362 69.237 68.868 0.011 0.000 0.881 108 T HN 0.310 nan 8.240 nan 0.000 0.532 109 P HA 0.129 nan 4.420 nan 0.000 0.264 109 P C 0.162 177.459 177.300 -0.005 0.000 1.183 109 P CA -0.065 63.019 63.100 -0.026 0.000 0.763 109 P CB 0.473 32.135 31.700 -0.062 0.000 0.807 110 A N 2.474 125.301 122.820 0.011 0.000 2.095 110 A HA 0.047 4.368 4.320 0.002 0.000 0.212 110 A C 0.655 178.221 177.584 -0.030 0.000 1.162 110 A CA 0.960 53.004 52.037 0.011 0.000 0.753 110 A CB -0.093 18.933 19.000 0.044 0.000 0.840 110 A HN 0.488 nan 8.150 nan 0.000 0.468 111 D N -0.727 119.648 120.400 -0.042 0.000 2.602 111 D HA 0.283 4.924 4.640 0.002 0.000 0.245 111 D C -0.424 175.817 176.300 -0.099 0.000 1.325 111 D CA -0.223 53.757 54.000 -0.033 0.000 0.952 111 D CB 1.249 42.065 40.800 0.026 0.000 1.317 111 D HN 0.209 nan 8.370 nan 0.000 0.577 112 E N 1.526 121.663 120.200 -0.106 0.000 2.465 112 E HA 0.063 4.414 4.350 0.002 0.000 0.191 112 E C 0.468 176.938 176.600 -0.218 0.000 1.053 112 E CA 0.353 56.670 56.400 -0.139 0.000 0.869 112 E CB 0.798 30.440 29.700 -0.096 0.000 0.977 112 E HN 0.501 nan 8.360 nan 0.000 0.483 113 E N -0.838 119.154 120.200 -0.346 0.000 2.441 113 E HA 0.124 4.475 4.350 0.002 0.000 0.212 113 E C -0.538 175.545 176.600 -0.862 0.000 0.840 113 E CA 0.087 56.058 56.400 -0.715 0.000 1.143 113 E CB 0.772 29.812 29.700 -1.100 0.000 1.153 113 E HN -0.013 nan 8.360 nan 0.000 0.539 114 F N 0.507 120.452 119.950 -0.008 0.000 2.539 114 F HA 0.396 4.924 4.527 0.002 0.000 0.318 114 F C 0.048 175.850 175.800 0.004 0.000 1.135 114 F CA -1.183 56.837 58.000 0.033 0.000 0.915 114 F CB 1.084 40.093 39.000 0.014 0.000 1.176 114 F HN -0.150 nan 8.300 nan 0.000 0.440 115 H N 1.470 120.609 119.070 0.116 0.000 2.544 115 H HA 0.458 5.015 4.556 0.002 0.000 0.365 115 H C -0.053 175.292 175.328 0.028 0.000 1.268 115 H CA -0.467 55.604 56.048 0.039 0.000 1.400 115 H CB 0.597 30.351 29.762 -0.014 0.000 1.538 115 H HN 0.493 nan 8.280 nan 0.000 0.597 116 L N 1.326 122.598 121.223 0.081 0.000 2.485 116 L HA -0.051 4.290 4.340 0.002 0.000 0.275 116 L C 0.807 177.643 176.870 -0.057 0.000 1.207 116 L CA 0.018 54.844 54.840 -0.024 0.000 0.855 116 L CB 0.121 42.049 42.059 -0.219 0.000 1.114 116 L HN 0.585 nan 8.230 nan 0.000 0.485 117 N N 2.407 121.119 118.700 0.019 0.000 2.895 117 N HA 0.031 4.772 4.740 0.002 0.000 0.277 117 N C 0.695 176.222 175.510 0.027 0.000 1.185 117 N CA 0.146 53.207 53.050 0.018 0.000 1.106 117 N CB 0.311 38.825 38.487 0.044 0.000 1.422 117 N HN 0.433 nan 8.380 nan 0.000 0.521 118 K N 0.668 120.946 120.400 -0.204 0.000 2.280 118 K HA -0.015 4.307 4.320 0.002 0.000 0.202 118 K C 1.115 177.718 176.600 0.006 0.000 1.047 118 K CA 0.601 56.642 56.287 -0.410 0.000 0.942 118 K CB 0.187 32.212 32.500 -0.792 0.000 0.739 118 K HN 0.391 nan 8.250 nan 0.000 0.457 119 N N 1.312 120.025 118.700 0.023 0.000 2.334 119 N HA -0.160 4.581 4.740 0.002 0.000 0.187 119 N C 0.975 176.544 175.510 0.099 0.000 1.016 119 N CA 1.036 54.123 53.050 0.061 0.000 0.879 119 N CB 0.060 38.564 38.487 0.028 0.000 0.965 119 N HN 0.267 nan 8.380 nan 0.000 0.438 120 E N -0.367 119.917 120.200 0.141 0.000 2.479 120 E HA 0.050 4.401 4.350 0.002 0.000 0.193 120 E C -0.262 176.344 176.600 0.009 0.000 1.049 120 E CA 0.014 56.444 56.400 0.049 0.000 0.870 120 E CB 0.103 29.785 29.700 -0.031 0.000 0.944 120 E HN 0.359 nan 8.360 nan 0.000 0.492 121 Y N -0.404 119.941 120.300 0.074 0.000 2.488 121 Y HA 0.179 4.730 4.550 0.002 0.000 0.325 121 Y C 1.860 177.825 175.900 0.108 0.000 1.204 121 Y CA -0.369 57.813 58.100 0.136 0.000 1.229 121 Y CB 1.261 39.920 38.460 0.332 0.000 1.274 121 Y HN -0.276 nan 8.280 nan 0.000 0.493 122 T N 0.042 114.734 114.554 0.231 0.000 2.976 122 T HA -0.003 4.348 4.350 0.002 0.000 0.257 122 T C 0.349 175.112 174.700 0.106 0.000 1.051 122 T CA 0.281 62.455 62.100 0.125 0.000 1.141 122 T CB 0.011 68.914 68.868 0.059 0.000 0.881 122 T HN 0.337 nan 8.240 nan 0.000 0.461 123 V N 4.636 124.621 119.914 0.119 0.000 2.686 123 V HA 0.276 4.397 4.120 0.002 0.000 0.295 123 V C -2.329 173.754 176.094 -0.018 0.000 1.055 123 V CA -2.348 59.926 62.300 -0.043 0.000 1.050 123 V CB 1.143 32.882 31.823 -0.141 0.000 0.984 123 V HN 0.127 nan 8.190 nan 0.000 0.482 124 P HA 0.286 nan 4.420 nan 0.000 0.275 124 P C -1.257 176.047 177.300 0.007 0.000 1.228 124 P CA 0.032 63.149 63.100 0.029 0.000 0.786 124 P CB 0.454 32.143 31.700 -0.019 0.000 0.927 125 F N 0.799 120.782 119.950 0.056 0.000 2.480 125 F HA 0.421 4.950 4.527 0.003 0.000 0.329 125 F C 0.442 176.279 175.800 0.062 0.000 1.091 125 F CA -0.852 57.171 58.000 0.039 0.000 0.972 125 F CB 1.849 40.825 39.000 -0.040 0.000 1.150 125 F HN 0.021 nan 8.300 nan 0.000 0.467 126 V N 3.227 123.265 119.914 0.207 0.000 2.483 126 V HA 0.648 4.770 4.120 0.002 0.000 0.295 126 V C -1.024 175.124 176.094 0.090 0.000 1.035 126 V CA -0.411 61.950 62.300 0.102 0.000 0.896 126 V CB 1.082 32.918 31.823 0.021 0.000 0.986 126 V HN 0.910 nan 8.190 nan 0.000 0.447 127 C N 4.416 123.745 119.300 0.048 0.000 2.802 127 C HA 0.802 5.264 4.460 0.002 0.000 0.307 127 C C 0.744 175.725 174.990 -0.014 0.000 1.222 127 C CA -0.640 58.394 59.018 0.025 0.000 1.580 127 C CB 1.350 29.102 27.740 0.019 0.000 2.119 127 C HN 1.128 nan 8.230 nan 0.000 0.479 128 G N 0.256 109.041 108.800 -0.024 0.000 2.503 128 G HA2 0.547 4.509 3.960 0.002 0.000 0.257 128 G HA3 0.547 4.509 3.960 0.002 0.000 0.257 128 G C -0.340 174.529 174.900 -0.052 0.000 1.214 128 G CA 0.110 45.187 45.100 -0.039 0.000 0.839 128 G HN 1.385 nan 8.290 nan 0.000 0.559 129 C N 0.203 119.459 119.300 -0.074 0.000 3.239 129 C HA 0.738 5.200 4.460 0.002 0.000 0.329 129 C C 0.546 175.410 174.990 -0.211 0.000 1.252 129 C CA -1.123 57.827 59.018 -0.113 0.000 1.323 129 C CB 1.612 29.312 27.740 -0.067 0.000 1.663 129 C HN 0.832 nan 8.230 nan 0.000 0.487 130 R N 0.658 120.995 120.500 -0.271 0.000 2.419 130 R HA 0.371 4.712 4.340 0.002 0.000 0.235 130 R C -0.647 175.582 176.300 -0.119 0.000 0.899 130 R CA 0.542 56.391 56.100 -0.419 0.000 1.048 130 R CB 0.421 30.411 30.300 -0.517 0.000 1.182 130 R HN 0.973 nan 8.270 nan 0.000 0.544 131 D N -2.189 118.167 120.400 -0.072 0.000 2.692 131 D HA -0.018 4.624 4.640 0.002 0.000 0.290 131 D C 0.044 176.330 176.300 -0.024 0.000 1.281 131 D CA -0.804 53.181 54.000 -0.024 0.000 0.804 131 D CB 0.393 41.183 40.800 -0.018 0.000 1.331 131 D HN -0.193 nan 8.370 nan 0.000 0.432 132 L N 0.645 121.861 121.223 -0.011 0.000 2.217 132 L HA 0.296 4.637 4.340 0.002 0.000 0.211 132 L C 2.026 178.885 176.870 -0.019 0.000 1.107 132 L CA 2.320 57.153 54.840 -0.012 0.000 0.783 132 L CB -0.842 41.215 42.059 -0.004 0.000 0.919 132 L HN 0.730 nan 8.230 nan 0.000 0.442 133 G N -0.877 107.912 108.800 -0.019 0.000 2.459 133 G HA2 -0.275 3.687 3.960 0.002 0.000 0.217 133 G HA3 -0.275 3.687 3.960 0.002 0.000 0.217 133 G C 1.458 176.333 174.900 -0.041 0.000 1.183 133 G CA 0.823 45.909 45.100 -0.023 0.000 0.776 133 G HN 0.485 nan 8.290 nan 0.000 0.552 134 E N 0.462 120.630 120.200 -0.054 0.000 2.058 134 E HA -0.100 4.251 4.350 0.002 0.000 0.194 134 E C 3.002 179.553 176.600 -0.081 0.000 0.997 134 E CA 0.763 57.114 56.400 -0.080 0.000 0.801 134 E CB -0.234 29.412 29.700 -0.091 0.000 0.746 134 E HN 0.383 nan 8.360 nan 0.000 0.450 135 A N 1.170 123.956 122.820 -0.057 0.000 1.873 135 A HA -0.259 4.062 4.320 0.002 0.000 0.218 135 A C 2.483 180.043 177.584 -0.040 0.000 1.193 135 A CA 2.714 54.727 52.037 -0.041 0.000 0.629 135 A CB -1.265 17.724 19.000 -0.019 0.000 0.826 135 A HN 0.452 nan 8.150 nan 0.000 0.447 136 T N -2.664 111.868 114.554 -0.035 0.000 2.904 136 T HA -0.057 4.294 4.350 0.002 0.000 0.267 136 T C 1.914 176.590 174.700 -0.040 0.000 1.059 136 T CA 1.066 63.148 62.100 -0.031 0.000 1.137 136 T CB -0.307 68.548 68.868 -0.023 0.000 0.879 136 T HN 0.518 nan 8.240 nan 0.000 0.467 137 R N 0.624 121.090 120.500 -0.056 0.000 2.066 137 R HA 0.092 4.434 4.340 0.002 0.000 0.232 137 R C 2.916 179.154 176.300 -0.103 0.000 1.131 137 R CA 0.994 57.050 56.100 -0.074 0.000 0.955 137 R CB -0.181 30.064 30.300 -0.091 0.000 0.851 137 R HN 0.241 nan 8.270 nan 0.000 0.432 138 R N 0.821 121.244 120.500 -0.128 0.000 2.081 138 R HA -0.055 4.287 4.340 0.002 0.000 0.235 138 R C 2.255 178.508 176.300 -0.078 0.000 1.131 138 R CA 1.173 57.189 56.100 -0.139 0.000 0.960 138 R CB -0.677 29.548 30.300 -0.124 0.000 0.856 138 R HN 0.304 nan 8.270 nan 0.000 0.436 139 I N 0.717 121.258 120.570 -0.049 0.000 2.179 139 I HA -0.265 3.906 4.170 0.002 0.000 0.242 139 I C 2.451 178.555 176.117 -0.023 0.000 1.088 139 I CA 1.482 62.768 61.300 -0.023 0.000 1.357 139 I CB -0.442 37.551 38.000 -0.012 0.000 1.051 139 I HN 0.092 nan 8.210 nan 0.000 0.409 140 A N 0.258 123.061 122.820 -0.028 0.000 1.972 140 A HA -0.213 4.109 4.320 0.002 0.000 0.219 140 A C 2.093 179.663 177.584 -0.023 0.000 1.169 140 A CA 1.553 53.578 52.037 -0.019 0.000 0.635 140 A CB -0.565 18.426 19.000 -0.014 0.000 0.810 140 A HN 0.475 nan 8.150 nan 0.000 0.446 141 E N -1.702 118.471 120.200 -0.044 0.000 2.478 141 E HA 0.202 4.553 4.350 0.002 0.000 0.198 141 E C 1.107 177.667 176.600 -0.067 0.000 1.046 141 E CA 0.381 56.749 56.400 -0.053 0.000 0.870 141 E CB -0.092 29.561 29.700 -0.079 0.000 0.818 141 E HN 0.758 nan 8.360 nan 0.000 0.527 142 G N 0.509 109.280 108.800 -0.049 0.000 2.175 142 G HA2 -0.203 3.758 3.960 0.002 0.000 0.182 142 G HA3 -0.203 3.758 3.960 0.002 0.000 0.182 142 G C 0.281 175.172 174.900 -0.014 0.000 1.003 142 G CA -0.264 44.818 45.100 -0.030 0.000 0.666 142 G HN 0.410 nan 8.290 nan 0.000 0.506 143 A N 0.444 123.252 122.820 -0.021 0.000 2.520 143 A HA 0.632 4.953 4.320 0.002 0.000 0.245 143 A C 1.379 179.010 177.584 0.078 0.000 1.072 143 A CA 1.308 53.372 52.037 0.046 0.000 0.761 143 A CB 0.406 19.419 19.000 0.021 0.000 1.004 143 A HN 0.923 nan 8.150 nan 0.000 0.499 144 S N 1.203 116.983 115.700 0.134 0.000 2.535 144 S HA 0.266 4.737 4.470 0.002 0.000 0.214 144 S C 0.352 175.011 174.600 0.098 0.000 0.980 144 S CA 0.428 58.700 58.200 0.121 0.000 0.907 144 S CB -0.286 63.011 63.200 0.161 0.000 0.790 144 S HN 0.808 nan 8.310 nan 0.000 0.510 145 M N 0.764 120.414 119.600 0.083 0.000 2.534 145 M HA 0.473 4.954 4.480 0.002 0.000 0.280 145 M C -2.439 173.883 176.300 0.037 0.000 1.217 145 M CA -0.583 54.735 55.300 0.030 0.000 0.893 145 M CB 1.334 33.906 32.600 -0.046 0.000 1.730 145 M HN -0.006 nan 8.290 nan 0.000 0.483 146 L N 2.289 123.538 121.223 0.043 0.000 2.309 146 L HA 0.785 5.127 4.340 0.002 0.000 0.261 146 L C -0.869 176.067 176.870 0.109 0.000 1.021 146 L CA -0.861 54.012 54.840 0.056 0.000 0.823 146 L CB 2.584 44.674 42.059 0.052 0.000 1.366 146 L HN 0.823 nan 8.230 nan 0.000 0.423 147 R N -1.517 119.034 120.500 0.086 0.000 2.752 147 R HA 0.589 4.930 4.340 0.002 0.000 0.271 147 R C -1.019 175.331 176.300 0.084 0.000 1.026 147 R CA -0.841 55.345 56.100 0.144 0.000 0.901 147 R CB 1.270 31.622 30.300 0.087 0.000 1.243 147 R HN 0.565 nan 8.270 nan 0.000 0.463 148 T N -1.048 113.582 114.554 0.127 0.000 2.898 148 T HA 0.180 4.532 4.350 0.002 0.000 0.301 148 T C 0.664 175.436 174.700 0.119 0.000 1.049 148 T CA -0.629 61.564 62.100 0.154 0.000 1.095 148 T CB 1.010 70.016 68.868 0.229 0.000 0.976 148 T HN 0.671 nan 8.240 nan 0.000 0.539 149 K N 1.479 121.960 120.400 0.135 0.000 2.296 149 K HA 0.147 4.468 4.320 0.002 0.000 0.200 149 K C 1.789 178.504 176.600 0.192 0.000 1.048 149 K CA 0.444 56.788 56.287 0.095 0.000 0.966 149 K CB -0.813 31.678 32.500 -0.014 0.000 0.754 149 K HN 0.942 nan 8.250 nan 0.000 0.466 150 G N 2.384 111.383 108.800 0.332 0.000 2.596 150 G HA2 -0.355 3.606 3.960 0.002 0.000 0.334 150 G HA3 -0.355 3.606 3.960 0.002 0.000 0.334 150 G C -0.266 174.684 174.900 0.084 0.000 1.351 150 G CA 0.368 45.528 45.100 0.101 0.000 0.965 150 G HN 0.431 nan 8.290 nan 0.000 0.533 151 E N 0.622 120.841 120.200 0.031 0.000 2.761 151 E HA 0.438 4.790 4.350 0.002 0.000 0.266 151 E C -2.677 173.936 176.600 0.023 0.000 1.097 151 E CA -1.658 54.758 56.400 0.027 0.000 0.773 151 E CB 1.472 31.175 29.700 0.005 0.000 1.453 151 E HN 0.268 nan 8.360 nan 0.000 0.388 152 P HA 0.108 nan 4.420 nan 0.000 0.269 152 P C 0.487 177.800 177.300 0.022 0.000 1.209 152 P CA 0.615 63.727 63.100 0.021 0.000 0.776 152 P CB 0.766 32.474 31.700 0.012 0.000 0.876 153 G N 1.504 110.320 108.800 0.026 0.000 2.225 153 G HA2 -0.286 3.675 3.960 0.002 0.000 0.267 153 G HA3 -0.286 3.675 3.960 0.002 0.000 0.267 153 G C 0.695 175.610 174.900 0.025 0.000 1.024 153 G CA 0.876 45.993 45.100 0.027 0.000 0.784 153 G HN 0.702 nan 8.290 nan 0.000 0.507 154 T N -4.487 110.081 114.554 0.024 0.000 2.959 154 T HA 0.451 4.802 4.350 0.002 0.000 0.254 154 T C 2.344 177.058 174.700 0.023 0.000 1.003 154 T CA 1.493 63.605 62.100 0.020 0.000 0.950 154 T CB 0.451 69.327 68.868 0.014 0.000 1.090 154 T HN 2.046 nan 8.240 nan 0.000 0.503 155 G N 1.991 110.808 108.800 0.029 0.000 2.166 155 G HA2 -0.275 3.687 3.960 0.002 0.000 0.260 155 G HA3 -0.275 3.687 3.960 0.002 0.000 0.260 155 G C -0.043 174.871 174.900 0.024 0.000 0.986 155 G CA 0.251 45.371 45.100 0.033 0.000 0.683 155 G HN 0.817 nan 8.290 nan 0.000 0.527 156 N N -0.030 118.678 118.700 0.013 0.000 2.437 156 N HA 0.480 5.221 4.740 0.002 0.000 0.259 156 N C 1.009 176.514 175.510 -0.007 0.000 0.983 156 N CA -0.853 52.199 53.050 0.003 0.000 0.937 156 N CB 1.045 39.531 38.487 -0.002 0.000 1.122 156 N HN -0.000 nan 8.380 nan 0.000 0.499 157 I N 4.372 124.937 120.570 -0.009 0.000 3.111 157 I HA -0.017 4.154 4.170 0.002 0.000 0.272 157 I C 1.796 177.885 176.117 -0.048 0.000 1.268 157 I CA 0.500 61.789 61.300 -0.019 0.000 1.467 157 I CB -0.077 37.918 38.000 -0.008 0.000 1.087 157 I HN 0.494 nan 8.210 nan 0.000 0.467 158 V N 0.536 120.420 119.914 -0.050 0.000 2.392 158 V HA -0.249 3.873 4.120 0.002 0.000 0.249 158 V C 2.355 178.371 176.094 -0.130 0.000 1.059 158 V CA 2.041 64.300 62.300 -0.069 0.000 1.051 158 V CB -0.323 31.470 31.823 -0.050 0.000 0.658 158 V HN 0.428 nan 8.190 nan 0.000 0.455 159 E N 0.113 120.210 120.200 -0.171 0.000 2.112 159 E HA -0.024 4.328 4.350 0.002 0.000 0.190 159 E C 2.307 178.555 176.600 -0.587 0.000 0.979 159 E CA 1.276 57.447 56.400 -0.381 0.000 0.814 159 E CB -0.676 28.856 29.700 -0.279 0.000 0.762 159 E HN 0.652 nan 8.360 nan 0.000 0.460 160 A N 1.328 123.991 122.820 -0.262 0.000 1.883 160 A HA -0.175 4.146 4.320 0.002 0.000 0.217 160 A C 2.626 180.144 177.584 -0.110 0.000 1.186 160 A CA 1.697 53.658 52.037 -0.126 0.000 0.624 160 A CB -0.851 18.133 19.000 -0.027 0.000 0.822 160 A HN 0.132 nan 8.150 nan 0.000 0.444 161 V N -0.028 119.822 119.914 -0.107 0.000 2.287 161 V HA -0.293 3.828 4.120 0.002 0.000 0.248 161 V C 2.679 178.730 176.094 -0.073 0.000 1.053 161 V CA 2.420 64.678 62.300 -0.070 0.000 1.027 161 V CB -0.788 31.002 31.823 -0.055 0.000 0.646 161 V HN 0.658 nan 8.190 nan 0.000 0.447 162 R N -1.047 119.370 120.500 -0.138 0.000 2.083 162 R HA -0.194 4.147 4.340 0.002 0.000 0.237 162 R C 2.399 178.713 176.300 0.023 0.000 1.137 162 R CA 1.961 58.009 56.100 -0.087 0.000 0.951 162 R CB -0.288 29.927 30.300 -0.141 0.000 0.851 162 R HN 0.622 nan 8.270 nan 0.000 0.434 163 H N -0.396 118.677 119.070 0.005 0.000 2.363 163 H HA -0.084 4.473 4.556 0.002 0.000 0.301 163 H C 1.853 177.185 175.328 0.007 0.000 1.074 163 H CA 1.544 57.596 56.048 0.007 0.000 1.354 163 H CB -0.385 29.383 29.762 0.010 0.000 1.397 163 H HN 0.187 nan 8.280 nan 0.000 0.516 164 M N 0.887 120.558 119.600 0.119 0.000 2.132 164 M HA -0.065 4.416 4.480 0.002 0.000 0.263 164 M C 2.139 178.461 176.300 0.037 0.000 1.065 164 M CA 1.407 56.745 55.300 0.063 0.000 1.122 164 M CB -0.062 32.554 32.600 0.027 0.000 1.365 164 M HN -0.036 nan 8.290 nan 0.000 0.411 165 R N -0.453 120.062 120.500 0.026 0.000 2.096 165 R HA -0.172 4.169 4.340 0.002 0.000 0.235 165 R C 2.232 178.549 176.300 0.029 0.000 1.127 165 R CA 1.525 57.636 56.100 0.018 0.000 0.968 165 R CB -0.416 29.889 30.300 0.009 0.000 0.861 165 R HN 0.244 nan 8.270 nan 0.000 0.440 166 K N 0.751 121.180 120.400 0.048 0.000 2.001 166 K HA -0.083 4.238 4.320 0.002 0.000 0.208 166 K C 1.900 178.520 176.600 0.034 0.000 1.048 166 K CA 1.292 57.606 56.287 0.045 0.000 0.932 166 K CB -0.457 32.084 32.500 0.068 0.000 0.715 166 K HN -0.079 nan 8.250 nan 0.000 0.437 167 V N 1.874 121.812 119.914 0.039 0.000 2.287 167 V HA -0.285 3.836 4.120 0.002 0.000 0.248 167 V C 1.930 178.035 176.094 0.019 0.000 1.053 167 V CA 2.178 64.494 62.300 0.025 0.000 1.027 167 V CB -0.719 31.122 31.823 0.030 0.000 0.646 167 V HN 0.385 nan 8.190 nan 0.000 0.447 168 N N 0.464 119.176 118.700 0.019 0.000 2.142 168 N HA -0.082 4.659 4.740 0.002 0.000 0.186 168 N C 1.885 177.401 175.510 0.010 0.000 1.023 168 N CA 1.620 54.677 53.050 0.012 0.000 0.852 168 N CB -0.604 37.887 38.487 0.007 0.000 0.998 168 N HN 0.485 nan 8.380 nan 0.000 0.424 169 A N 1.116 123.943 122.820 0.013 0.000 1.902 169 A HA -0.178 4.144 4.320 0.002 0.000 0.217 169 A C 2.147 179.737 177.584 0.010 0.000 1.181 169 A CA 1.372 53.416 52.037 0.011 0.000 0.623 169 A CB -0.570 18.438 19.000 0.013 0.000 0.818 169 A HN 0.343 nan 8.150 nan 0.000 0.443 170 Q N -0.680 119.126 119.800 0.011 0.000 2.123 170 Q HA -0.066 4.276 4.340 0.002 0.000 0.199 170 Q C 2.132 178.135 176.000 0.004 0.000 0.966 170 Q CA 1.360 57.167 55.803 0.008 0.000 0.845 170 Q CB -0.243 28.500 28.738 0.008 0.000 0.907 170 Q HN 0.500 nan 8.270 nan 0.000 0.439 171 V N 0.979 120.895 119.914 0.004 0.000 2.295 171 V HA -0.279 3.842 4.120 0.002 0.000 0.246 171 V C 2.184 178.278 176.094 0.001 0.000 1.049 171 V CA 1.803 64.104 62.300 0.001 0.000 1.024 171 V CB -0.496 31.329 31.823 0.002 0.000 0.648 171 V HN 0.308 nan 8.190 nan 0.000 0.447 172 R N -0.041 120.462 120.500 0.004 0.000 2.091 172 R HA -0.227 4.114 4.340 0.002 0.000 0.238 172 R C 2.454 178.757 176.300 0.004 0.000 1.136 172 R CA 1.874 57.976 56.100 0.004 0.000 0.959 172 R CB -0.386 29.918 30.300 0.006 0.000 0.856 172 R HN 0.462 nan 8.270 nan 0.000 0.437 173 K N 0.684 121.087 120.400 0.005 0.000 2.026 173 K HA -0.121 4.200 4.320 0.002 0.000 0.208 173 K C 2.025 178.627 176.600 0.004 0.000 1.048 173 K CA 1.363 57.653 56.287 0.006 0.000 0.929 173 K CB -0.012 32.493 32.500 0.008 0.000 0.713 173 K HN -0.018 nan 8.250 nan 0.000 0.439 174 V N 0.922 120.836 119.914 0.001 0.000 2.324 174 V HA -0.258 3.864 4.120 0.002 0.000 0.250 174 V C 2.311 178.401 176.094 -0.008 0.000 1.060 174 V CA 1.675 63.972 62.300 -0.005 0.000 1.042 174 V CB -0.256 31.559 31.823 -0.013 0.000 0.650 174 V HN 0.181 nan 8.190 nan 0.000 0.450 175 V N 0.027 119.937 119.914 -0.006 0.000 2.407 175 V HA -0.212 3.909 4.120 0.002 0.000 0.248 175 V C 2.514 178.606 176.094 -0.002 0.000 1.055 175 V CA 2.021 64.317 62.300 -0.006 0.000 1.049 175 V CB -0.876 30.945 31.823 -0.004 0.000 0.662 175 V HN 0.577 nan 8.190 nan 0.000 0.455 176 A N 0.055 122.876 122.820 0.001 0.000 2.081 176 A HA 0.202 4.524 4.320 0.002 0.000 0.214 176 A C 1.390 178.977 177.584 0.006 0.000 1.158 176 A CA 0.471 52.511 52.037 0.004 0.000 0.724 176 A CB -0.253 18.750 19.000 0.005 0.000 0.826 176 A HN 0.619 nan 8.150 nan 0.000 0.463 177 M N -0.662 118.942 119.600 0.006 0.000 2.202 177 M HA 0.439 4.921 4.480 0.002 0.000 0.316 177 M C 0.354 176.661 176.300 0.013 0.000 1.138 177 M CA -0.123 55.184 55.300 0.011 0.000 1.151 177 M CB 0.425 33.033 32.600 0.013 0.000 1.422 177 M HN 0.101 nan 8.290 nan 0.000 0.471 178 S N 0.418 116.127 115.700 0.016 0.000 2.549 178 S HA -0.012 4.459 4.470 0.002 0.000 0.286 178 S C 0.891 175.507 174.600 0.028 0.000 1.314 178 S CA 0.031 58.243 58.200 0.020 0.000 1.062 178 S CB 0.437 63.649 63.200 0.019 0.000 0.865 178 S HN 0.963 nan 8.310 nan 0.000 0.498 179 E N 2.334 122.552 120.200 0.029 0.000 2.153 179 E HA -0.202 4.150 4.350 0.002 0.000 0.194 179 E C 0.975 177.617 176.600 0.070 0.000 0.988 179 E CA 1.627 58.053 56.400 0.042 0.000 0.811 179 E CB -0.137 29.585 29.700 0.037 0.000 0.746 179 E HN 0.943 nan 8.360 nan 0.000 0.466 180 D N -0.099 120.334 120.400 0.054 0.000 2.363 180 D HA -0.124 4.517 4.640 0.002 0.000 0.226 180 D C 0.789 177.121 176.300 0.054 0.000 1.020 180 D CA 0.525 54.559 54.000 0.056 0.000 0.892 180 D CB -0.194 40.628 40.800 0.035 0.000 0.900 180 D HN 0.310 nan 8.370 nan 0.000 0.531 181 E N -0.350 119.882 120.200 0.055 0.000 2.474 181 E HA 0.191 4.542 4.350 0.002 0.000 0.195 181 E C 1.686 178.330 176.600 0.073 0.000 1.039 181 E CA -0.227 56.203 56.400 0.050 0.000 0.881 181 E CB 0.301 30.022 29.700 0.035 0.000 0.970 181 E HN 0.283 nan 8.360 nan 0.000 0.486 182 L N 0.330 121.624 121.223 0.118 0.000 2.240 182 L HA -0.074 4.268 4.340 0.002 0.000 0.211 182 L C 2.304 179.329 176.870 0.258 0.000 1.106 182 L CA 0.475 55.412 54.840 0.162 0.000 0.793 182 L CB -0.020 42.133 42.059 0.156 0.000 0.927 182 L HN 0.273 nan 8.230 nan 0.000 0.446 183 M N -0.501 119.246 119.600 0.245 0.000 2.132 183 M HA -0.153 4.328 4.480 0.002 0.000 0.263 183 M C 2.145 178.485 176.300 0.067 0.000 1.065 183 M CA 2.024 57.389 55.300 0.108 0.000 1.122 183 M CB -0.601 31.919 32.600 -0.134 0.000 1.365 183 M HN -0.018 nan 8.290 nan 0.000 0.411 184 T N 0.087 114.670 114.554 0.047 0.000 2.746 184 T HA -0.166 4.185 4.350 0.002 0.000 0.267 184 T C 1.648 176.373 174.700 0.043 0.000 1.039 184 T CA 1.767 63.886 62.100 0.032 0.000 1.142 184 T CB -0.285 68.597 68.868 0.022 0.000 0.866 184 T HN 0.452 nan 8.240 nan 0.000 0.444 185 E N 1.446 121.680 120.200 0.057 0.000 2.051 185 E HA -0.060 4.291 4.350 0.002 0.000 0.192 185 E C 2.252 178.887 176.600 0.058 0.000 0.991 185 E CA 1.468 57.898 56.400 0.050 0.000 0.799 185 E CB -0.618 29.111 29.700 0.049 0.000 0.748 185 E HN 0.422 nan 8.360 nan 0.000 0.449 186 A N 0.873 123.752 122.820 0.098 0.000 1.908 186 A HA -0.256 4.065 4.320 0.002 0.000 0.218 186 A C 2.201 179.825 177.584 0.067 0.000 1.181 186 A CA 2.042 54.142 52.037 0.105 0.000 0.627 186 A CB -0.651 18.480 19.000 0.219 0.000 0.818 186 A HN 0.270 nan 8.150 nan 0.000 0.445 187 K N -0.536 119.897 120.400 0.055 0.000 2.032 187 K HA -0.209 4.112 4.320 0.002 0.000 0.209 187 K C 1.756 178.369 176.600 0.021 0.000 1.048 187 K CA 1.702 58.007 56.287 0.029 0.000 0.927 187 K CB -0.216 32.293 32.500 0.015 0.000 0.712 187 K HN 0.441 nan 8.250 nan 0.000 0.441 188 N N 0.834 119.548 118.700 0.022 0.000 2.166 188 N HA -0.137 4.604 4.740 0.002 0.000 0.186 188 N C 1.729 177.247 175.510 0.013 0.000 1.019 188 N CA 1.048 54.108 53.050 0.016 0.000 0.856 188 N CB -0.139 38.358 38.487 0.016 0.000 0.993 188 N HN 0.227 nan 8.380 nan 0.000 0.426 189 L N -0.427 120.806 121.223 0.017 0.000 2.395 189 L HA 0.117 4.459 4.340 0.002 0.000 0.218 189 L C 1.029 177.903 176.870 0.006 0.000 1.130 189 L CA 0.328 55.174 54.840 0.010 0.000 0.826 189 L CB -0.473 41.592 42.059 0.011 0.000 0.941 189 L HN 0.201 nan 8.230 nan 0.000 0.451 190 G N 0.903 109.710 108.800 0.012 0.000 2.273 190 G HA2 -0.257 3.704 3.960 0.002 0.000 0.280 190 G HA3 -0.257 3.704 3.960 0.002 0.000 0.280 190 G C 0.232 175.138 174.900 0.010 0.000 1.047 190 G CA 0.237 45.342 45.100 0.010 0.000 0.869 190 G HN 0.502 nan 8.290 nan 0.000 0.502 191 A N 0.237 123.069 122.820 0.021 0.000 2.301 191 A HA 0.772 5.094 4.320 0.002 0.000 0.298 191 A C -1.590 176.020 177.584 0.044 0.000 1.185 191 A CA -1.494 50.555 52.037 0.020 0.000 0.830 191 A CB 0.801 19.810 19.000 0.015 0.000 1.112 191 A HN 0.169 nan 8.150 nan 0.000 0.508 192 P HA -0.040 nan 4.420 nan 0.000 0.261 192 P C 0.275 177.623 177.300 0.080 0.000 1.183 192 P CA 0.311 63.445 63.100 0.057 0.000 0.761 192 P CB 0.154 31.871 31.700 0.028 0.000 0.785 193 Y N 4.786 125.085 120.300 -0.002 0.000 2.081 193 Y HA -0.291 4.260 4.550 0.002 0.000 0.280 193 Y C 1.931 177.832 175.900 0.000 0.000 1.163 193 Y CA 1.899 59.999 58.100 -0.001 0.000 1.135 193 Y CB -0.220 38.240 38.460 0.000 0.000 0.970 193 Y HN 0.339 nan 8.280 nan 0.000 0.498 194 E N 0.291 120.472 120.200 -0.032 0.000 2.160 194 E HA -0.205 4.146 4.350 0.002 0.000 0.195 194 E C 2.387 178.904 176.600 -0.139 0.000 0.991 194 E CA 1.240 57.569 56.400 -0.118 0.000 0.810 194 E CB -0.498 29.207 29.700 0.008 0.000 0.742 194 E HN 0.559 nan 8.360 nan 0.000 0.466 195 L N 0.284 121.453 121.223 -0.089 0.000 2.056 195 L HA -0.132 4.210 4.340 0.002 0.000 0.207 195 L C 2.579 179.386 176.870 -0.106 0.000 1.078 195 L CA 0.674 55.470 54.840 -0.073 0.000 0.749 195 L CB -0.295 41.741 42.059 -0.038 0.000 0.901 195 L HN 0.137 nan 8.230 nan 0.000 0.433 196 L N -0.775 120.363 121.223 -0.142 0.000 2.046 196 L HA -0.265 4.076 4.340 0.002 0.000 0.208 196 L C 2.574 179.322 176.870 -0.204 0.000 1.077 196 L CA 0.943 55.693 54.840 -0.150 0.000 0.747 196 L CB -0.360 41.613 42.059 -0.143 0.000 0.896 196 L HN 0.286 nan 8.230 nan 0.000 0.432 197 L N -0.101 120.912 121.223 -0.350 0.000 2.042 197 L HA -0.257 4.084 4.340 0.002 0.000 0.210 197 L C 2.488 179.264 176.870 -0.157 0.000 1.076 197 L CA 1.770 56.424 54.840 -0.310 0.000 0.749 197 L CB -0.604 41.186 42.059 -0.449 0.000 0.893 197 L HN 0.233 nan 8.230 nan 0.000 0.432 198 Q N -0.501 119.223 119.800 -0.127 0.000 2.123 198 Q HA -0.101 4.240 4.340 0.002 0.000 0.199 198 Q C 2.147 178.115 176.000 -0.054 0.000 0.966 198 Q CA 1.678 57.438 55.803 -0.071 0.000 0.845 198 Q CB -0.268 28.439 28.738 -0.053 0.000 0.907 198 Q HN 0.618 nan 8.270 nan 0.000 0.439 199 I N 0.288 120.823 120.570 -0.059 0.000 2.163 199 I HA -0.334 3.837 4.170 0.002 0.000 0.243 199 I C 2.356 178.451 176.117 -0.036 0.000 1.085 199 I CA 1.597 62.874 61.300 -0.040 0.000 1.347 199 I CB -0.360 37.617 38.000 -0.038 0.000 1.044 199 I HN 0.256 nan 8.210 nan 0.000 0.408 200 K N 1.479 121.849 120.400 -0.050 0.000 2.032 200 K HA -0.235 4.087 4.320 0.002 0.000 0.209 200 K C 2.105 178.688 176.600 -0.029 0.000 1.048 200 K CA 1.687 57.951 56.287 -0.038 0.000 0.927 200 K CB 0.004 32.475 32.500 -0.048 0.000 0.712 200 K HN 0.209 nan 8.250 nan 0.000 0.441 201 K N 0.085 120.465 120.400 -0.034 0.000 2.057 201 K HA -0.111 4.210 4.320 0.002 0.000 0.206 201 K C 1.667 178.258 176.600 -0.014 0.000 1.050 201 K CA 1.613 57.886 56.287 -0.022 0.000 0.935 201 K CB -0.039 32.446 32.500 -0.025 0.000 0.715 201 K HN 0.216 nan 8.250 nan 0.000 0.439 202 D N -0.646 119.745 120.400 -0.015 0.000 2.317 202 D HA -0.007 4.634 4.640 0.002 0.000 0.211 202 D C 1.091 177.389 176.300 -0.004 0.000 0.966 202 D CA 1.030 55.025 54.000 -0.007 0.000 0.876 202 D CB 0.173 40.969 40.800 -0.006 0.000 0.927 202 D HN 0.416 nan 8.370 nan 0.000 0.519 203 G N 1.041 109.837 108.800 -0.007 0.000 2.153 203 G HA2 -0.319 3.642 3.960 0.002 0.000 0.252 203 G HA3 -0.319 3.642 3.960 0.002 0.000 0.252 203 G C 0.224 175.124 174.900 -0.001 0.000 0.994 203 G CA 0.947 46.045 45.100 -0.003 0.000 0.698 203 G HN 0.568 nan 8.290 nan 0.000 0.521 204 K N -1.797 118.602 120.400 -0.002 0.000 2.711 204 K HA 0.634 4.955 4.320 0.002 0.000 0.294 204 K C -0.353 176.249 176.600 0.003 0.000 1.037 204 K CA -1.407 54.882 56.287 0.003 0.000 0.858 204 K CB 0.607 33.112 32.500 0.008 0.000 1.521 204 K HN 0.131 nan 8.250 nan 0.000 0.386 205 L N 1.669 122.897 121.223 0.009 0.000 2.461 205 L HA 0.171 4.513 4.340 0.002 0.000 0.272 205 L C -1.177 175.702 176.870 0.015 0.000 1.197 205 L CA -1.451 53.395 54.840 0.011 0.000 0.836 205 L CB 0.391 42.462 42.059 0.020 0.000 1.105 205 L HN 0.683 nan 8.230 nan 0.000 0.477 206 P HA -0.006 nan 4.420 nan 0.000 0.241 206 P C -0.237 177.080 177.300 0.030 0.000 1.191 206 P CA 0.558 63.669 63.100 0.018 0.000 0.771 206 P CB 0.163 31.869 31.700 0.011 0.000 0.929 207 V N -2.926 117.010 119.914 0.036 0.000 3.102 207 V HA 0.609 4.731 4.120 0.002 0.000 0.312 207 V C 0.129 176.262 176.094 0.064 0.000 1.135 207 V CA -1.521 60.808 62.300 0.049 0.000 1.022 207 V CB 1.726 33.578 31.823 0.047 0.000 1.056 207 V HN -0.118 nan 8.190 nan 0.000 0.436 208 V N 0.072 120.037 119.914 0.084 0.000 2.881 208 V HA 0.485 4.606 4.120 0.002 0.000 0.303 208 V C 0.027 176.226 176.094 0.176 0.000 1.070 208 V CA -0.072 62.316 62.300 0.146 0.000 1.074 208 V CB 0.952 32.914 31.823 0.230 0.000 1.012 208 V HN 1.158 nan 8.190 nan 0.000 0.482 209 N N 2.178 121.023 118.700 0.242 0.000 2.540 209 N HA 0.447 5.188 4.740 0.002 0.000 0.275 209 N C -1.694 174.032 175.510 0.361 0.000 1.053 209 N CA -0.558 52.637 53.050 0.242 0.000 0.876 209 N CB 0.954 39.516 38.487 0.125 0.000 1.284 209 N HN 0.597 nan 8.380 nan 0.000 0.518 210 F N 1.681 121.683 119.950 0.087 0.000 2.399 210 F HA 0.518 5.046 4.527 0.002 0.000 0.328 210 F C 0.983 176.868 175.800 0.142 0.000 1.084 210 F CA -0.960 57.101 58.000 0.102 0.000 1.053 210 F CB 1.314 40.410 39.000 0.161 0.000 1.209 210 F HN 0.370 nan 8.300 nan 0.000 0.502 211 A N 1.710 124.659 122.820 0.214 0.000 2.401 211 A HA 0.722 5.043 4.320 0.002 0.000 0.259 211 A C -0.524 177.229 177.584 0.281 0.000 1.103 211 A CA 0.147 52.283 52.037 0.165 0.000 0.789 211 A CB -0.194 18.831 19.000 0.041 0.000 1.035 211 A HN 1.035 nan 8.150 nan 0.000 0.491 212 A N 1.244 124.186 122.820 0.203 0.000 2.517 212 A HA 0.803 5.124 4.320 0.002 0.000 0.297 212 A C 0.105 177.739 177.584 0.083 0.000 1.050 212 A CA 0.106 52.241 52.037 0.165 0.000 0.694 212 A CB 0.892 19.914 19.000 0.037 0.000 1.277 212 A HN 2.797 nan 8.150 nan 0.000 0.400 213 G N 0.202 109.042 108.800 0.066 0.000 3.055 213 G HA2 0.524 4.485 3.960 0.002 0.000 0.654 213 G HA3 0.524 4.485 3.960 0.002 0.000 0.654 213 G C 1.127 176.047 174.900 0.032 0.000 1.134 213 G CA 0.891 46.016 45.100 0.041 0.000 1.049 213 G HN 2.949 nan 8.290 nan 0.000 0.458 214 G N -0.997 107.822 108.800 0.033 0.000 2.192 214 G HA2 0.064 4.025 3.960 0.002 0.000 0.193 214 G HA3 0.064 4.025 3.960 0.002 0.000 0.193 214 G C 0.468 175.385 174.900 0.028 0.000 0.999 214 G CA 0.272 45.386 45.100 0.024 0.000 0.659 214 G HN 1.855 nan 8.290 nan 0.000 0.503 215 V N 1.463 121.398 119.914 0.034 0.000 2.415 215 V HA 0.533 4.654 4.120 0.002 0.000 0.267 215 V C 1.292 177.410 176.094 0.040 0.000 1.042 215 V CA 1.173 63.492 62.300 0.031 0.000 1.000 215 V CB 0.836 32.674 31.823 0.026 0.000 1.015 215 V HN 0.836 nan 8.190 nan 0.000 0.478 216 A N 4.343 127.201 122.820 0.063 0.000 2.070 216 A HA 0.335 4.656 4.320 0.002 0.000 0.202 216 A C 1.096 178.798 177.584 0.197 0.000 1.277 216 A CA 0.777 52.881 52.037 0.112 0.000 0.872 216 A CB 0.371 19.427 19.000 0.093 0.000 0.933 216 A HN 0.735 nan 8.150 nan 0.000 0.475 217 T N -4.468 110.173 114.554 0.145 0.000 2.930 217 T HA 0.550 4.902 4.350 0.002 0.000 0.290 217 T C -2.448 172.339 174.700 0.145 0.000 1.052 217 T CA -1.718 60.486 62.100 0.174 0.000 1.017 217 T CB 1.823 70.750 68.868 0.099 0.000 1.137 217 T HN -0.140 nan 8.240 nan 0.000 0.511 218 P HA -0.056 nan 4.420 nan 0.000 0.216 218 P C 1.667 179.026 177.300 0.097 0.000 1.153 218 P CA 1.707 64.881 63.100 0.122 0.000 0.858 218 P CB -0.292 31.483 31.700 0.126 0.000 0.789 219 A N -0.255 122.620 122.820 0.092 0.000 1.933 219 A HA -0.227 4.095 4.320 0.002 0.000 0.218 219 A C 1.975 179.600 177.584 0.069 0.000 1.175 219 A CA 2.063 54.153 52.037 0.087 0.000 0.628 219 A CB -1.362 17.680 19.000 0.070 0.000 0.814 219 A HN 0.101 nan 8.150 nan 0.000 0.444 220 D N 0.103 120.537 120.400 0.056 0.000 2.117 220 D HA -0.041 4.600 4.640 0.002 0.000 0.197 220 D C 2.275 178.586 176.300 0.019 0.000 0.987 220 D CA 1.521 55.542 54.000 0.034 0.000 0.829 220 D CB -0.479 40.343 40.800 0.036 0.000 0.961 220 D HN 0.416 nan 8.370 nan 0.000 0.460 221 A N 1.083 123.917 122.820 0.023 0.000 1.877 221 A HA -0.071 4.251 4.320 0.002 0.000 0.216 221 A C 2.312 179.885 177.584 -0.018 0.000 1.186 221 A CA 2.364 54.395 52.037 -0.009 0.000 0.620 221 A CB -0.759 18.236 19.000 -0.009 0.000 0.822 221 A HN 0.240 nan 8.150 nan 0.000 0.443 222 A N -0.630 122.218 122.820 0.047 0.000 1.930 222 A HA 0.026 4.347 4.320 0.002 0.000 0.217 222 A C 2.116 179.734 177.584 0.057 0.000 1.175 222 A CA 1.625 53.728 52.037 0.110 0.000 0.627 222 A CB -0.583 18.544 19.000 0.212 0.000 0.815 222 A HN 0.752 nan 8.150 nan 0.000 0.443 223 L N -0.857 120.393 121.223 0.045 0.000 2.012 223 L HA -0.170 4.172 4.340 0.002 0.000 0.210 223 L C 2.244 179.079 176.870 -0.057 0.000 1.073 223 L CA 2.118 56.968 54.840 0.017 0.000 0.748 223 L CB -0.497 41.572 42.059 0.018 0.000 0.891 223 L HN 0.282 nan 8.230 nan 0.000 0.431 224 M N -1.198 118.353 119.600 -0.082 0.000 2.159 224 M HA -0.167 4.315 4.480 0.002 0.000 0.263 224 M C 2.165 178.331 176.300 -0.224 0.000 1.063 224 M CA 1.524 56.753 55.300 -0.118 0.000 1.110 224 M CB -1.157 31.387 32.600 -0.094 0.000 1.374 224 M HN 0.316 nan 8.290 nan 0.000 0.411 225 M N -0.426 118.957 119.600 -0.362 0.000 2.175 225 M HA -0.156 4.326 4.480 0.002 0.000 0.264 225 M C 2.122 177.958 176.300 -0.773 0.000 1.063 225 M CA 1.483 56.349 55.300 -0.723 0.000 1.119 225 M CB -1.536 30.341 32.600 -1.206 0.000 1.377 225 M HN 0.255 nan 8.290 nan 0.000 0.415 226 Q N 0.926 120.463 119.800 -0.438 0.000 2.124 226 Q HA -0.045 4.296 4.340 0.002 0.000 0.202 226 Q C 1.722 177.675 176.000 -0.078 0.000 0.977 226 Q CA 1.428 57.166 55.803 -0.108 0.000 0.850 226 Q CB -0.427 28.366 28.738 0.092 0.000 0.901 226 Q HN 0.577 nan 8.270 nan 0.000 0.429 227 L N -1.457 119.706 121.223 -0.100 0.000 2.599 227 L HA 0.213 4.554 4.340 0.002 0.000 0.230 227 L C 1.037 177.863 176.870 -0.072 0.000 1.141 227 L CA 0.503 55.306 54.840 -0.061 0.000 0.877 227 L CB -0.159 41.870 42.059 -0.050 0.000 1.009 227 L HN 0.504 nan 8.230 nan 0.000 0.447 228 G N -0.362 108.362 108.800 -0.126 0.000 2.148 228 G HA2 -0.187 3.774 3.960 0.002 0.000 0.203 228 G HA3 -0.187 3.774 3.960 0.002 0.000 0.203 228 G C 0.364 175.190 174.900 -0.124 0.000 0.993 228 G CA -0.176 44.858 45.100 -0.110 0.000 0.661 228 G HN 0.440 nan 8.290 nan 0.000 0.518 229 A N 0.067 122.784 122.820 -0.171 0.000 2.466 229 A HA 0.523 4.844 4.320 0.002 0.000 0.238 229 A C 1.103 178.535 177.584 -0.253 0.000 1.074 229 A CA 0.791 52.726 52.037 -0.170 0.000 0.774 229 A CB 0.313 19.198 19.000 -0.192 0.000 1.015 229 A HN 0.196 nan 8.150 nan 0.000 0.498 230 D N 0.278 120.532 120.400 -0.244 0.000 2.349 230 D HA 0.305 4.947 4.640 0.002 0.000 0.215 230 D C 0.819 176.600 176.300 -0.866 0.000 1.016 230 D CA 1.541 55.348 54.000 -0.321 0.000 0.870 230 D CB 0.471 41.265 40.800 -0.011 0.000 0.917 230 D HN 0.832 nan 8.370 nan 0.000 0.524 231 G N -0.691 107.361 108.800 -1.246 0.000 2.317 231 G HA2 0.340 4.301 3.960 0.002 0.000 0.293 231 G HA3 0.340 4.301 3.960 0.002 0.000 0.293 231 G C -1.945 172.331 174.900 -1.041 0.000 1.287 231 G CA -0.616 43.499 45.100 -1.641 0.000 0.850 231 G HN -0.045 nan 8.290 nan 0.000 0.515 232 V N 0.031 119.596 119.914 -0.583 0.000 2.733 232 V HA 0.620 4.741 4.120 0.002 0.000 0.306 232 V C -1.178 174.919 176.094 0.005 0.000 1.084 232 V CA -0.633 61.590 62.300 -0.128 0.000 0.905 232 V CB 1.734 33.480 31.823 -0.128 0.000 1.010 232 V HN 0.630 nan 8.190 nan 0.000 0.424 233 F N 3.902 123.932 119.950 0.134 0.000 2.408 233 F HA 0.730 5.259 4.527 0.003 0.000 0.344 233 F C 0.293 176.109 175.800 0.027 0.000 1.112 233 F CA -0.528 57.526 58.000 0.091 0.000 1.096 233 F CB 1.947 40.994 39.000 0.079 0.000 1.129 233 F HN 0.414 nan 8.300 nan 0.000 0.486 234 V N 0.484 120.498 119.914 0.166 0.000 2.914 234 V HA 1.013 5.134 4.120 0.002 0.000 0.314 234 V C -0.142 175.997 176.094 0.075 0.000 1.084 234 V CA -0.606 61.734 62.300 0.068 0.000 0.963 234 V CB 1.187 32.980 31.823 -0.050 0.000 1.025 234 V HN 0.815 nan 8.190 nan 0.000 0.432 235 G N 0.815 109.644 108.800 0.048 0.000 2.702 235 G HA2 0.438 4.399 3.960 0.002 0.000 0.254 235 G HA3 0.438 4.399 3.960 0.002 0.000 0.254 235 G C 0.578 175.526 174.900 0.080 0.000 1.380 235 G CA 0.117 45.260 45.100 0.072 0.000 1.042 235 G HN 0.890 nan 8.290 nan 0.000 0.557 236 S N -0.439 115.332 115.700 0.118 0.000 2.515 236 S HA -0.022 4.449 4.470 0.002 0.000 0.231 236 S C 2.372 177.072 174.600 0.167 0.000 0.987 236 S CA 0.935 59.256 58.200 0.202 0.000 0.936 236 S CB -0.265 63.032 63.200 0.162 0.000 0.766 236 S HN 0.776 nan 8.310 nan 0.000 0.528 237 G N 1.912 110.765 108.800 0.088 0.000 2.485 237 G HA2 -0.200 3.761 3.960 0.002 0.000 0.221 237 G HA3 -0.200 3.761 3.960 0.002 0.000 0.221 237 G C 1.254 176.196 174.900 0.070 0.000 1.115 237 G CA 0.531 45.690 45.100 0.099 0.000 0.751 237 G HN 0.511 nan 8.290 nan 0.000 0.567 238 I N -0.283 120.178 120.570 -0.182 0.000 2.194 238 I HA -0.212 3.959 4.170 0.002 0.000 0.246 238 I C 1.929 177.800 176.117 -0.409 0.000 1.093 238 I CA 1.176 62.172 61.300 -0.506 0.000 1.355 238 I CB -0.156 37.323 38.000 -0.868 0.000 1.046 238 I HN 0.144 nan 8.210 nan 0.000 0.413 239 F N 0.134 120.123 119.950 0.066 0.000 2.797 239 F HA 0.038 4.566 4.527 0.001 0.000 0.302 239 F C 1.784 177.632 175.800 0.079 0.000 1.130 239 F CA 0.241 58.282 58.000 0.069 0.000 1.387 239 F CB -0.265 38.758 39.000 0.038 0.000 1.107 239 F HN -0.158 nan 8.300 nan 0.000 0.577 240 K N 0.233 120.748 120.400 0.191 0.000 2.426 240 K HA 0.101 4.422 4.320 0.002 0.000 0.193 240 K C 0.899 177.567 176.600 0.114 0.000 1.028 240 K CA 0.157 56.530 56.287 0.144 0.000 1.047 240 K CB -0.536 32.037 32.500 0.122 0.000 0.821 240 K HN 0.225 nan 8.250 nan 0.000 0.513 241 S N 0.258 116.038 115.700 0.132 0.000 2.632 241 S HA 0.145 4.617 4.470 0.002 0.000 0.267 241 S C 0.593 175.230 174.600 0.061 0.000 1.276 241 S CA -0.579 57.668 58.200 0.078 0.000 0.998 241 S CB 1.187 64.455 63.200 0.114 0.000 0.953 241 S HN -0.007 nan 8.310 nan 0.000 0.547 242 D N 0.785 121.196 120.400 0.019 0.000 2.149 242 D HA -0.048 4.594 4.640 0.002 0.000 0.198 242 D C 0.387 176.711 176.300 0.039 0.000 0.990 242 D CA 1.522 55.535 54.000 0.022 0.000 0.839 242 D CB -0.263 40.535 40.800 -0.004 0.000 0.948 242 D HN 0.609 nan 8.370 nan 0.000 0.460 243 N N -0.880 117.844 118.700 0.041 0.000 2.727 243 N HA 0.150 4.891 4.740 0.002 0.000 0.252 243 N C -2.349 173.209 175.510 0.080 0.000 1.283 243 N CA -1.663 51.419 53.050 0.053 0.000 0.782 243 N CB 1.518 40.024 38.487 0.032 0.000 1.199 243 N HN -0.242 nan 8.380 nan 0.000 0.520 244 P HA -0.047 nan 4.420 nan 0.000 0.215 244 P C 1.086 178.384 177.300 -0.004 0.000 1.153 244 P CA 1.149 64.259 63.100 0.017 0.000 0.853 244 P CB 0.345 32.079 31.700 0.057 0.000 0.788 245 A N -0.066 122.785 122.820 0.052 0.000 1.933 245 A HA -0.236 4.085 4.320 0.002 0.000 0.218 245 A C 2.292 179.900 177.584 0.041 0.000 1.175 245 A CA 1.811 53.875 52.037 0.045 0.000 0.628 245 A CB -1.133 17.902 19.000 0.059 0.000 0.814 245 A HN 0.135 nan 8.150 nan 0.000 0.444 246 K N -1.763 118.673 120.400 0.061 0.000 2.031 246 K HA -0.106 4.216 4.320 0.002 0.000 0.205 246 K C 1.865 178.545 176.600 0.134 0.000 1.049 246 K CA 1.312 57.642 56.287 0.073 0.000 0.939 246 K CB -0.316 32.218 32.500 0.056 0.000 0.717 246 K HN 0.346 nan 8.250 nan 0.000 0.438 247 F N 1.860 121.773 119.950 -0.060 0.000 2.102 247 F HA -0.064 4.464 4.527 0.002 0.000 0.298 247 F C 2.092 177.837 175.800 -0.090 0.000 1.105 247 F CA 1.082 59.036 58.000 -0.076 0.000 1.239 247 F CB -1.012 37.927 39.000 -0.101 0.000 0.991 247 F HN 0.107 nan 8.300 nan 0.000 0.474 248 A N 0.150 122.888 122.820 -0.136 0.000 1.908 248 A HA -0.285 4.037 4.320 0.002 0.000 0.218 248 A C 2.389 179.915 177.584 -0.096 0.000 1.181 248 A CA 2.082 53.981 52.037 -0.230 0.000 0.627 248 A CB -0.924 17.953 19.000 -0.205 0.000 0.818 248 A HN 0.443 nan 8.150 nan 0.000 0.445 249 K N -0.483 119.906 120.400 -0.018 0.000 2.147 249 K HA -0.046 4.276 4.320 0.002 0.000 0.205 249 K C 2.109 178.728 176.600 0.032 0.000 1.049 249 K CA 1.090 57.384 56.287 0.011 0.000 0.936 249 K CB -0.302 32.214 32.500 0.027 0.000 0.722 249 K HN 0.389 nan 8.250 nan 0.000 0.446 250 A N 1.358 124.220 122.820 0.069 0.000 1.902 250 A HA -0.132 4.189 4.320 0.002 0.000 0.217 250 A C 1.982 179.610 177.584 0.073 0.000 1.181 250 A CA 1.183 53.281 52.037 0.102 0.000 0.623 250 A CB -0.408 18.709 19.000 0.195 0.000 0.818 250 A HN 0.253 nan 8.150 nan 0.000 0.443 251 I N -0.186 120.391 120.570 0.011 0.000 2.202 251 I HA -0.154 4.017 4.170 0.002 0.000 0.242 251 I C 2.534 178.635 176.117 -0.027 0.000 1.091 251 I CA 1.071 62.347 61.300 -0.039 0.000 1.368 251 I CB -1.329 36.566 38.000 -0.174 0.000 1.058 251 I HN 0.129 nan 8.210 nan 0.000 0.410 252 V N 1.096 120.989 119.914 -0.034 0.000 2.287 252 V HA -0.248 3.873 4.120 0.002 0.000 0.248 252 V C 2.602 178.704 176.094 0.014 0.000 1.053 252 V CA 1.723 64.010 62.300 -0.022 0.000 1.027 252 V CB -0.602 31.210 31.823 -0.018 0.000 0.646 252 V HN 0.379 nan 8.190 nan 0.000 0.447 253 E N 0.246 120.478 120.200 0.053 0.000 2.072 253 E HA -0.144 4.208 4.350 0.002 0.000 0.191 253 E C 2.341 179.025 176.600 0.140 0.000 0.985 253 E CA 1.471 57.947 56.400 0.127 0.000 0.801 253 E CB -0.560 29.210 29.700 0.117 0.000 0.750 253 E HN 0.584 nan 8.360 nan 0.000 0.452 254 A N 0.820 123.697 122.820 0.095 0.000 1.969 254 A HA -0.120 4.201 4.320 0.002 0.000 0.218 254 A C 2.406 180.053 177.584 0.106 0.000 1.169 254 A CA 1.849 53.948 52.037 0.103 0.000 0.635 254 A CB -0.706 18.350 19.000 0.092 0.000 0.810 254 A HN 0.219 nan 8.150 nan 0.000 0.445 255 T N -0.413 114.172 114.554 0.051 0.000 2.812 255 T HA -0.086 4.265 4.350 0.002 0.000 0.264 255 T C 2.017 176.753 174.700 0.061 0.000 1.042 255 T CA 1.861 63.973 62.100 0.021 0.000 1.140 255 T CB -0.397 68.433 68.868 -0.063 0.000 0.870 255 T HN 0.539 nan 8.240 nan 0.000 0.445 256 T N 0.785 115.319 114.554 -0.032 0.000 2.701 256 T HA -0.061 4.290 4.350 0.002 0.000 0.263 256 T C 0.747 175.265 174.700 -0.303 0.000 1.040 256 T CA 1.061 63.044 62.100 -0.195 0.000 1.147 256 T CB -0.294 68.341 68.868 -0.389 0.000 0.865 256 T HN 0.522 nan 8.240 nan 0.000 0.426 257 H N 1.040 120.101 119.070 -0.016 0.000 2.557 257 H HA 0.277 4.834 4.556 0.002 0.000 0.236 257 H C 0.610 175.846 175.328 -0.152 0.000 1.676 257 H CA -0.629 55.339 56.048 -0.134 0.000 1.197 257 H CB -0.695 29.000 29.762 -0.113 0.000 1.604 257 H HN 0.433 nan 8.280 nan 0.000 0.509 258 F N -0.818 119.100 119.950 -0.054 0.000 2.802 258 F HA 0.056 4.584 4.527 0.002 0.000 0.300 258 F C 1.406 177.154 175.800 -0.088 0.000 1.168 258 F CA 0.324 58.298 58.000 -0.044 0.000 1.433 258 F CB -0.217 38.758 39.000 -0.041 0.000 1.115 258 F HN 0.129 nan 8.300 nan 0.000 0.582 259 T N -4.246 110.010 114.554 -0.496 0.000 3.085 259 T HA 0.105 4.456 4.350 0.002 0.000 0.264 259 T C 0.246 174.342 174.700 -1.007 0.000 1.019 259 T CA -0.223 61.454 62.100 -0.704 0.000 0.910 259 T CB -0.367 68.184 68.868 -0.529 0.000 1.059 259 T HN 0.167 nan 8.240 nan 0.000 0.542 260 D N 1.092 121.150 120.400 -0.571 0.000 2.494 260 D HA 0.179 4.820 4.640 0.002 0.000 0.217 260 D C 0.108 176.230 176.300 -0.297 0.000 1.153 260 D CA -0.744 53.017 54.000 -0.399 0.000 0.954 260 D CB 0.018 40.697 40.800 -0.201 0.000 1.034 260 D HN 0.237 nan 8.370 nan 0.000 0.518 261 Y N 1.957 122.254 120.300 -0.004 0.000 2.314 261 Y HA -0.048 4.503 4.550 0.003 0.000 0.293 261 Y C 2.290 178.189 175.900 -0.002 0.000 1.129 261 Y CA 0.632 58.735 58.100 0.005 0.000 1.201 261 Y CB -0.182 38.281 38.460 0.005 0.000 0.999 261 Y HN 0.245 nan 8.280 nan 0.000 0.541 262 K N -0.097 120.356 120.400 0.088 0.000 2.026 262 K HA -0.189 4.132 4.320 0.002 0.000 0.208 262 K C 2.061 178.671 176.600 0.016 0.000 1.048 262 K CA 1.558 57.870 56.287 0.041 0.000 0.929 262 K CB -0.643 31.864 32.500 0.012 0.000 0.713 262 K HN 0.200 nan 8.250 nan 0.000 0.439 263 L N 1.653 122.865 121.223 -0.018 0.000 1.989 263 L HA -0.172 4.169 4.340 0.002 0.000 0.211 263 L C 2.000 178.880 176.870 0.018 0.000 1.071 263 L CA 1.614 56.440 54.840 -0.023 0.000 0.749 263 L CB -0.283 41.735 42.059 -0.068 0.000 0.890 263 L HN 0.131 nan 8.230 nan 0.000 0.431 264 I N -0.262 120.336 120.570 0.047 0.000 2.286 264 I HA -0.296 3.875 4.170 0.002 0.000 0.248 264 I C 2.623 178.783 176.117 0.072 0.000 1.115 264 I CA 1.072 62.421 61.300 0.081 0.000 1.392 264 I CB -0.701 37.381 38.000 0.136 0.000 1.065 264 I HN 0.413 nan 8.210 nan 0.000 0.418 265 A N 0.560 123.422 122.820 0.070 0.000 1.883 265 A HA -0.226 4.096 4.320 0.002 0.000 0.217 265 A C 2.258 179.857 177.584 0.026 0.000 1.186 265 A CA 1.691 53.756 52.037 0.047 0.000 0.624 265 A CB -0.437 18.590 19.000 0.045 0.000 0.822 265 A HN 0.328 nan 8.150 nan 0.000 0.444 266 E N 0.144 120.357 120.200 0.020 0.000 2.051 266 E HA -0.137 4.215 4.350 0.002 0.000 0.192 266 E C 2.049 178.656 176.600 0.012 0.000 0.991 266 E CA 1.091 57.496 56.400 0.009 0.000 0.799 266 E CB -0.551 29.149 29.700 0.002 0.000 0.748 266 E HN 0.693 nan 8.360 nan 0.000 0.449 267 L N 0.777 122.014 121.223 0.024 0.000 2.201 267 L HA -0.099 4.242 4.340 0.002 0.000 0.212 267 L C 2.217 179.104 176.870 0.028 0.000 1.105 267 L CA 0.761 55.623 54.840 0.035 0.000 0.775 267 L CB -0.265 41.830 42.059 0.060 0.000 0.913 267 L HN -0.032 nan 8.230 nan 0.000 0.440 268 S N -0.912 114.803 115.700 0.025 0.000 2.515 268 S HA -0.015 4.456 4.470 0.002 0.000 0.231 268 S C 0.721 175.306 174.600 -0.025 0.000 0.987 268 S CA 0.512 58.717 58.200 0.008 0.000 0.936 268 S CB -0.143 63.070 63.200 0.021 0.000 0.766 268 S HN 0.327 nan 8.310 nan 0.000 0.528 269 K N 2.049 122.435 120.400 -0.023 0.000 2.350 269 K HA 0.096 4.418 4.320 0.002 0.000 0.279 269 K C -0.096 176.468 176.600 -0.060 0.000 1.027 269 K CA 0.022 56.288 56.287 -0.034 0.000 0.969 269 K CB 0.289 32.776 32.500 -0.022 0.000 0.954 269 K HN 0.033 nan 8.250 nan 0.000 0.474 270 E N -1.188 118.972 120.200 -0.067 0.000 2.257 270 E HA -0.214 4.137 4.350 0.002 0.000 0.217 270 E C 0.003 176.515 176.600 -0.147 0.000 1.248 270 E CA 0.917 57.266 56.400 -0.086 0.000 0.691 270 E CB -2.606 27.053 29.700 -0.068 0.000 1.185 270 E HN 0.552 nan 8.360 nan 0.000 0.377 271 L N 0.000 121.122 121.223 -0.168 0.000 2.949 271 L HA 0.000 4.341 4.340 0.002 0.000 0.249 271 L CA 0.000 54.693 54.840 -0.245 0.000 0.813 271 L CB 0.000 nan 42.059 nan 0.000 0.961 271 L HN 0.000 nan 8.230 nan 0.000 0.502