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 2cwl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFLRIDRLQI ELPMPKEQDP NAAAAVQALL GGRFGEMSTL MNYMYQSFNF DATA SEQUENCE RGKKALKPYY DLIANIATEE LGHIELVAAT INSLLAKNPG KDLEEGVDPE DATA SEQUENCE SAPLGFAKDV RNAAHFIAGG ANSLVMGAMG EHWNGEYVFT SGNLILDLLH DATA SEQUENCE NFFLEVAART HKLRVYEMTD NPVAREMIGY LLVRGGVHAA AYGKALESLT DATA SEQUENCE GVEMTKMLPI PKIDNSKIPE AKKYMDLGFH RNLYRFSPED YRDLGLIWKG DATA SEQUENCE ASPEDGTEVV VVDGPPTGGP VFDAGHDAAE FAPEFHPGEL YEIAKKLYE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.049 176.300 -0.419 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.103 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 F N 0.926 120.907 119.950 0.051 0.000 2.613 2 F HA 0.845 5.379 4.527 0.011 0.000 0.314 2 F C -0.849 174.973 175.800 0.036 0.000 1.075 2 F CA -0.695 57.335 58.000 0.050 0.000 0.945 2 F CB 1.651 40.677 39.000 0.043 0.000 1.310 2 F HN 0.296 nan 8.300 nan 0.000 0.467 3 L N 1.178 122.533 121.223 0.220 0.000 2.333 3 L HA 0.699 5.046 4.340 0.011 0.000 0.263 3 L C -0.767 176.181 176.870 0.130 0.000 1.014 3 L CA -0.981 53.939 54.840 0.134 0.000 0.820 3 L CB 2.680 44.792 42.059 0.088 0.000 1.352 3 L HN 0.574 nan 8.230 nan 0.000 0.421 4 R N 1.289 121.842 120.500 0.088 0.000 2.686 4 R HA 0.723 5.070 4.340 0.011 0.000 0.286 4 R C -1.623 174.709 176.300 0.054 0.000 0.969 4 R CA -0.529 55.611 56.100 0.066 0.000 0.898 4 R CB 1.774 32.103 30.300 0.047 0.000 1.183 4 R HN 0.574 nan 8.270 nan 0.000 0.456 5 I N 2.653 123.253 120.570 0.050 0.000 2.406 5 I HA 0.154 4.331 4.170 0.011 0.000 0.290 5 I C -0.502 175.634 176.117 0.030 0.000 0.999 5 I CA -0.675 60.650 61.300 0.042 0.000 1.124 5 I CB 1.997 40.028 38.000 0.051 0.000 1.289 5 I HN 0.608 nan 8.210 nan 0.000 0.441 6 D N 6.866 127.281 120.400 0.025 0.000 2.671 6 D HA 0.140 4.787 4.640 0.011 0.000 0.228 6 D C -0.489 175.822 176.300 0.017 0.000 1.102 6 D CA 0.225 54.237 54.000 0.020 0.000 1.044 6 D CB 0.070 40.881 40.800 0.018 0.000 1.113 6 D HN 0.220 nan 8.370 nan 0.000 0.480 7 R N 1.349 121.859 120.500 0.017 0.000 2.604 7 R HA 0.354 4.701 4.340 0.011 0.000 0.270 7 R C -0.622 175.682 176.300 0.006 0.000 1.052 7 R CA -0.786 55.320 56.100 0.011 0.000 0.902 7 R CB 1.195 31.498 30.300 0.006 0.000 1.233 7 R HN 0.195 nan 8.270 nan 0.000 0.455 8 L N 1.748 122.971 121.223 -0.000 0.000 2.453 8 L HA 0.202 4.549 4.340 0.011 0.000 0.261 8 L C 2.019 178.859 176.870 -0.050 0.000 1.179 8 L CA -0.031 54.800 54.840 -0.014 0.000 0.813 8 L CB 0.670 42.721 42.059 -0.013 0.000 1.110 8 L HN 0.616 nan 8.230 nan 0.000 0.466 9 Q N 1.116 120.878 119.800 -0.063 0.000 2.291 9 Q HA -0.050 4.296 4.340 0.011 0.000 0.206 9 Q C -0.084 175.730 176.000 -0.311 0.000 0.976 9 Q CA 1.042 56.777 55.803 -0.114 0.000 0.875 9 Q CB 0.179 28.931 28.738 0.023 0.000 0.927 9 Q HN 0.571 nan 8.270 nan 0.000 0.450 10 I N -4.337 116.044 120.570 -0.315 0.000 3.102 10 I HA 0.423 4.600 4.170 0.011 0.000 0.310 10 I C -0.999 175.041 176.117 -0.128 0.000 1.246 10 I CA -1.306 59.803 61.300 -0.318 0.000 0.979 10 I CB 1.941 39.585 38.000 -0.594 0.000 1.267 10 I HN -0.246 nan 8.210 nan 0.000 0.451 11 E N 3.389 123.562 120.200 -0.045 0.000 2.338 11 E HA 0.456 4.812 4.350 0.011 0.000 0.272 11 E C -1.556 175.049 176.600 0.009 0.000 1.029 11 E CA -0.546 55.855 56.400 0.000 0.000 0.872 11 E CB 1.153 30.869 29.700 0.027 0.000 1.015 11 E HN 0.559 nan 8.360 nan 0.000 0.417 12 L N 6.118 127.344 121.223 0.006 0.000 2.325 12 L HA 0.504 4.850 4.340 0.011 0.000 0.278 12 L C -1.796 175.076 176.870 0.002 0.000 1.023 12 L CA -2.062 52.774 54.840 -0.007 0.000 0.811 12 L CB 1.573 43.599 42.059 -0.055 0.000 1.249 12 L HN 0.592 nan 8.230 nan 0.000 0.431 13 P HA 0.174 nan 4.420 nan 0.000 0.276 13 P C -1.024 176.267 177.300 -0.016 0.000 1.261 13 P CA -0.651 62.449 63.100 0.000 0.000 0.800 13 P CB 1.161 32.861 31.700 -0.001 0.000 1.066 14 M N 2.002 121.606 119.600 0.007 0.000 2.233 14 M HA 0.312 4.798 4.480 0.011 0.000 0.355 14 M C -2.114 174.182 176.300 -0.008 0.000 1.191 14 M CA -2.176 53.135 55.300 0.019 0.000 1.101 14 M CB 1.325 33.961 32.600 0.061 0.000 1.592 14 M HN 0.232 nan 8.290 nan 0.000 0.461 15 P HA 0.153 nan 4.420 nan 0.000 0.275 15 P C -0.845 176.447 177.300 -0.012 0.000 1.228 15 P CA -0.114 62.966 63.100 -0.033 0.000 0.786 15 P CB 0.900 32.566 31.700 -0.056 0.000 0.927 16 K N 0.460 120.848 120.400 -0.020 0.000 2.103 16 K HA -0.033 4.294 4.320 0.011 0.000 0.204 16 K C 1.061 177.648 176.600 -0.023 0.000 1.052 16 K CA 1.150 57.426 56.287 -0.018 0.000 0.945 16 K CB 0.169 32.655 32.500 -0.024 0.000 0.722 16 K HN 0.653 nan 8.250 nan 0.000 0.443 17 E N 0.066 120.248 120.200 -0.031 0.000 2.439 17 E HA 0.104 4.461 4.350 0.011 0.000 0.279 17 E C -1.338 175.235 176.600 -0.045 0.000 1.077 17 E CA -0.694 55.680 56.400 -0.043 0.000 0.849 17 E CB 0.487 30.150 29.700 -0.062 0.000 1.408 17 E HN -0.071 nan 8.360 nan 0.000 0.457 18 Q N 0.158 119.921 119.800 -0.062 0.000 2.364 18 Q HA 0.265 4.611 4.340 0.011 0.000 0.267 18 Q C -0.680 175.298 176.000 -0.037 0.000 0.999 18 Q CA 0.550 56.330 55.803 -0.039 0.000 0.886 18 Q CB 0.430 29.131 28.738 -0.062 0.000 1.243 18 Q HN 0.353 nan 8.270 nan 0.000 0.415 19 D N 2.818 123.225 120.400 0.012 0.000 2.429 19 D HA 0.221 4.868 4.640 0.011 0.000 0.255 19 D C -2.245 174.109 176.300 0.090 0.000 1.257 19 D CA -2.002 52.014 54.000 0.026 0.000 0.890 19 D CB 1.279 42.079 40.800 -0.000 0.000 1.267 19 D HN 0.157 nan 8.370 nan 0.000 0.521 20 P HA -0.113 nan 4.420 nan 0.000 0.215 20 P C 1.102 178.540 177.300 0.231 0.000 1.157 20 P CA 0.978 64.262 63.100 0.307 0.000 0.874 20 P CB 0.436 32.408 31.700 0.453 0.000 0.790 21 N N -0.919 117.877 118.700 0.160 0.000 2.309 21 N HA -0.081 4.666 4.740 0.011 0.000 0.182 21 N C 1.635 177.197 175.510 0.087 0.000 1.018 21 N CA 1.323 54.443 53.050 0.118 0.000 0.876 21 N CB -0.916 37.619 38.487 0.079 0.000 0.972 21 N HN 0.077 nan 8.380 nan 0.000 0.434 22 A N 0.840 123.699 122.820 0.066 0.000 1.898 22 A HA 0.073 4.399 4.320 0.011 0.000 0.216 22 A C 2.334 179.948 177.584 0.051 0.000 1.181 22 A CA 1.720 53.779 52.037 0.036 0.000 0.620 22 A CB -0.807 18.197 19.000 0.007 0.000 0.819 22 A HN 0.282 nan 8.150 nan 0.000 0.442 23 A N -0.082 122.779 122.820 0.068 0.000 1.933 23 A HA 0.155 4.482 4.320 0.011 0.000 0.218 23 A C 2.474 180.174 177.584 0.194 0.000 1.175 23 A CA 2.039 54.118 52.037 0.070 0.000 0.628 23 A CB -0.952 18.032 19.000 -0.027 0.000 0.814 23 A HN 1.047 nan 8.150 nan 0.000 0.444 24 A N -0.264 122.695 122.820 0.232 0.000 1.933 24 A HA 0.180 4.507 4.320 0.011 0.000 0.218 24 A C 2.455 180.097 177.584 0.096 0.000 1.175 24 A CA 2.009 54.154 52.037 0.180 0.000 0.628 24 A CB -0.841 18.231 19.000 0.121 0.000 0.814 24 A HN 0.988 nan 8.150 nan 0.000 0.444 25 A N -0.652 122.213 122.820 0.076 0.000 1.897 25 A HA 0.070 4.397 4.320 0.011 0.000 0.215 25 A C 2.127 179.743 177.584 0.053 0.000 1.181 25 A CA 1.505 53.571 52.037 0.048 0.000 0.620 25 A CB -0.846 18.174 19.000 0.032 0.000 0.821 25 A HN 0.386 nan 8.150 nan 0.000 0.443 26 V N 0.486 120.435 119.914 0.058 0.000 2.594 26 V HA -0.253 3.874 4.120 0.011 0.000 0.253 26 V C 2.547 178.682 176.094 0.068 0.000 1.069 26 V CA 1.791 64.123 62.300 0.054 0.000 1.082 26 V CB -0.789 31.054 31.823 0.033 0.000 0.680 26 V HN 0.532 nan 8.190 nan 0.000 0.469 27 Q N -0.040 119.813 119.800 0.088 0.000 2.234 27 Q HA -0.188 4.159 4.340 0.011 0.000 0.206 27 Q C 2.458 178.511 176.000 0.087 0.000 0.980 27 Q CA 1.738 57.597 55.803 0.094 0.000 0.869 27 Q CB -0.486 28.309 28.738 0.095 0.000 0.912 27 Q HN 0.690 nan 8.270 nan 0.000 0.436 28 A N 0.657 123.526 122.820 0.082 0.000 2.019 28 A HA -0.114 4.213 4.320 0.011 0.000 0.219 28 A C 1.978 179.643 177.584 0.135 0.000 1.164 28 A CA 0.896 52.995 52.037 0.103 0.000 0.644 28 A CB -0.468 18.578 19.000 0.077 0.000 0.805 28 A HN 0.343 nan 8.150 nan 0.000 0.449 29 L N -1.262 120.026 121.223 0.108 0.000 2.599 29 L HA 0.088 4.434 4.340 0.011 0.000 0.230 29 L C 1.960 178.874 176.870 0.074 0.000 1.141 29 L CA 0.048 54.947 54.840 0.098 0.000 0.877 29 L CB -0.152 41.951 42.059 0.073 0.000 1.009 29 L HN 0.425 nan 8.230 nan 0.000 0.447 30 L N -0.597 120.672 121.223 0.076 0.000 2.777 30 L HA 0.395 4.742 4.340 0.011 0.000 0.172 30 L C 1.905 178.818 176.870 0.071 0.000 1.179 30 L CA 1.330 56.200 54.840 0.049 0.000 0.859 30 L CB -0.593 41.491 42.059 0.042 0.000 1.269 30 L HN -0.076 nan 8.230 nan 0.000 0.511 31 G N -0.316 108.564 108.800 0.135 0.000 3.126 31 G HA2 0.312 4.279 3.960 0.011 0.000 0.224 31 G HA3 0.312 4.279 3.960 0.011 0.000 0.224 31 G C 0.638 175.776 174.900 0.396 0.000 1.142 31 G CA 0.300 45.565 45.100 0.275 0.000 0.759 31 G HN 0.568 nan 8.290 nan 0.000 0.550 32 G N -0.470 108.469 108.800 0.231 0.000 2.616 32 G HA2 0.278 4.245 3.960 0.011 0.000 0.268 32 G HA3 0.278 4.245 3.960 0.011 0.000 0.268 32 G C 0.940 175.787 174.900 -0.090 0.000 1.213 32 G CA -0.480 44.698 45.100 0.130 0.000 0.926 32 G HN 0.209 nan 8.290 nan 0.000 0.523 33 R N -0.611 119.572 120.500 -0.528 0.000 2.117 33 R HA -0.100 4.246 4.340 0.011 0.000 0.243 33 R C 0.799 176.512 176.300 -0.978 0.000 1.143 33 R CA 1.479 56.773 56.100 -1.343 0.000 0.968 33 R CB -0.223 29.352 30.300 -1.210 0.000 0.863 33 R HN 0.453 nan 8.270 nan 0.000 0.444 34 F N -0.156 119.655 119.950 -0.232 0.000 2.772 34 F HA 0.367 4.901 4.527 0.011 0.000 0.302 34 F C 1.001 176.730 175.800 -0.118 0.000 1.136 34 F CA -0.199 57.650 58.000 -0.253 0.000 1.322 34 F CB 0.710 39.361 39.000 -0.582 0.000 0.967 34 F HN 0.014 nan 8.300 nan 0.000 0.513 35 G N -0.241 108.605 108.800 0.076 0.000 2.621 35 G HA2 0.110 4.077 3.960 0.011 0.000 0.271 35 G HA3 0.110 4.077 3.960 0.011 0.000 0.271 35 G C 0.888 175.821 174.900 0.056 0.000 1.236 35 G CA -0.282 44.875 45.100 0.095 0.000 0.958 35 G HN 0.100 nan 8.290 nan 0.000 0.512 36 E N -0.189 120.032 120.200 0.034 0.000 2.265 36 E HA -0.090 4.267 4.350 0.011 0.000 0.196 36 E C 2.501 179.052 176.600 -0.082 0.000 0.996 36 E CA 0.475 56.884 56.400 0.015 0.000 0.832 36 E CB -0.111 29.619 29.700 0.050 0.000 0.756 36 E HN 0.352 nan 8.360 nan 0.000 0.491 37 M N 0.187 119.692 119.600 -0.160 0.000 2.229 37 M HA -0.070 4.417 4.480 0.011 0.000 0.264 37 M C 2.107 178.219 176.300 -0.312 0.000 1.063 37 M CA 0.982 56.007 55.300 -0.459 0.000 1.114 37 M CB -0.539 31.496 32.600 -0.941 0.000 1.387 37 M HN -0.060 nan 8.290 nan 0.000 0.420 38 S N 0.216 115.970 115.700 0.090 0.000 2.377 38 S HA -0.083 4.394 4.470 0.011 0.000 0.223 38 S C 1.930 176.512 174.600 -0.030 0.000 1.030 38 S CA 1.777 60.139 58.200 0.271 0.000 0.970 38 S CB -0.359 62.964 63.200 0.204 0.000 0.830 38 S HN 0.632 nan 8.310 nan 0.000 0.473 39 T N 1.757 116.218 114.554 -0.156 0.000 2.746 39 T HA -0.053 4.304 4.350 0.011 0.000 0.267 39 T C 1.807 176.094 174.700 -0.690 0.000 1.039 39 T CA 1.155 62.958 62.100 -0.495 0.000 1.142 39 T CB -0.676 68.080 68.868 -0.187 0.000 0.866 39 T HN 0.223 nan 8.240 nan 0.000 0.444 40 L N 0.615 121.644 121.223 -0.324 0.000 1.970 40 L HA 0.020 4.367 4.340 0.011 0.000 0.212 40 L C 2.428 179.176 176.870 -0.203 0.000 1.071 40 L CA 1.970 56.657 54.840 -0.256 0.000 0.751 40 L CB -0.788 41.135 42.059 -0.227 0.000 0.889 40 L HN 0.116 nan 8.230 nan 0.000 0.432 41 M N -0.387 119.133 119.600 -0.133 0.000 2.229 41 M HA -0.153 4.333 4.480 0.011 0.000 0.264 41 M C 2.137 178.524 176.300 0.146 0.000 1.063 41 M CA 1.181 56.522 55.300 0.068 0.000 1.114 41 M CB -1.568 31.125 32.600 0.154 0.000 1.387 41 M HN 0.456 nan 8.290 nan 0.000 0.420 42 N N 0.039 118.755 118.700 0.027 0.000 2.058 42 N HA -0.169 4.578 4.740 0.011 0.000 0.191 42 N C 1.697 177.309 175.510 0.171 0.000 1.037 42 N CA 1.502 54.603 53.050 0.085 0.000 0.848 42 N CB -0.209 38.318 38.487 0.066 0.000 1.021 42 N HN 0.327 nan 8.380 nan 0.000 0.422 43 Y N 0.696 121.040 120.300 0.074 0.000 2.242 43 Y HA -0.031 4.526 4.550 0.011 0.000 0.291 43 Y C 2.357 178.201 175.900 -0.093 0.000 1.137 43 Y CA 0.364 58.474 58.100 0.016 0.000 1.181 43 Y CB -0.867 37.594 38.460 0.002 0.000 0.989 43 Y HN 0.030 nan 8.280 nan 0.000 0.527 44 M N -0.797 118.775 119.600 -0.047 0.000 2.067 44 M HA -0.207 4.280 4.480 0.011 0.000 0.260 44 M C 1.767 177.577 176.300 -0.816 0.000 1.069 44 M CA 1.864 56.911 55.300 -0.421 0.000 1.117 44 M CB -0.982 31.375 32.600 -0.404 0.000 1.334 44 M HN 0.209 nan 8.290 nan 0.000 0.407 45 Y N 0.075 120.134 120.300 -0.403 0.000 2.242 45 Y HA -0.161 4.395 4.550 0.011 0.000 0.291 45 Y C 2.461 178.339 175.900 -0.037 0.000 1.137 45 Y CA 1.715 59.681 58.100 -0.224 0.000 1.181 45 Y CB -0.567 37.894 38.460 0.002 0.000 0.989 45 Y HN 0.390 nan 8.280 nan 0.000 0.527 46 Q N -0.513 119.380 119.800 0.155 0.000 2.124 46 Q HA -0.193 4.154 4.340 0.011 0.000 0.202 46 Q C 2.485 178.657 176.000 0.287 0.000 0.977 46 Q CA 1.951 57.882 55.803 0.213 0.000 0.850 46 Q CB -0.280 28.604 28.738 0.243 0.000 0.901 46 Q HN 0.547 nan 8.270 nan 0.000 0.429 47 S N -0.055 115.745 115.700 0.167 0.000 2.383 47 S HA -0.130 4.347 4.470 0.011 0.000 0.227 47 S C 1.697 176.569 174.600 0.454 0.000 1.026 47 S CA 0.782 59.146 58.200 0.273 0.000 0.981 47 S CB -0.415 62.800 63.200 0.024 0.000 0.818 47 S HN 0.214 nan 8.310 nan 0.000 0.472 48 F N 3.177 123.255 119.950 0.215 0.000 2.113 48 F HA 0.113 4.646 4.527 0.011 0.000 0.297 48 F C 2.179 178.082 175.800 0.172 0.000 1.103 48 F CA 0.543 58.632 58.000 0.148 0.000 1.248 48 F CB -1.331 37.672 39.000 0.006 0.000 0.999 48 F HN 0.259 nan 8.300 nan 0.000 0.475 49 N N -0.343 118.585 118.700 0.380 0.000 2.521 49 N HA -0.089 4.658 4.740 0.011 0.000 0.188 49 N C 0.195 175.835 175.510 0.216 0.000 1.146 49 N CA 0.016 53.216 53.050 0.250 0.000 0.893 49 N CB -0.625 37.977 38.487 0.192 0.000 0.975 49 N HN 0.108 nan 8.380 nan 0.000 0.451 50 F N 2.209 122.249 119.950 0.150 0.000 2.602 50 F HA -0.011 4.523 4.527 0.012 0.000 0.385 50 F C 0.695 176.507 175.800 0.019 0.000 1.063 50 F CA -0.133 57.934 58.000 0.111 0.000 1.233 50 F CB 0.419 39.546 39.000 0.212 0.000 1.067 50 F HN -0.223 nan 8.300 nan 0.000 0.564 51 R N 3.580 123.979 120.500 -0.169 0.000 2.346 51 R HA 0.484 4.830 4.340 0.011 0.000 0.311 51 R C 0.328 176.616 176.300 -0.020 0.000 0.983 51 R CA -0.055 56.010 56.100 -0.059 0.000 0.880 51 R CB 1.457 31.695 30.300 -0.104 0.000 1.100 51 R HN 0.962 nan 8.270 nan 0.000 0.453 52 G N 2.448 111.316 108.800 0.112 0.000 2.255 52 G HA2 -0.256 3.711 3.960 0.011 0.000 0.239 52 G HA3 -0.256 3.711 3.960 0.011 0.000 0.239 52 G C 0.557 175.651 174.900 0.323 0.000 1.083 52 G CA -0.188 45.014 45.100 0.170 0.000 0.826 52 G HN 0.677 nan 8.290 nan 0.000 0.493 53 K N -0.707 119.782 120.400 0.147 0.000 2.211 53 K HA -0.072 4.254 4.320 0.011 0.000 0.204 53 K C 2.412 178.971 176.600 -0.069 0.000 1.047 53 K CA 1.562 57.717 56.287 -0.220 0.000 0.935 53 K CB -0.021 32.115 32.500 -0.607 0.000 0.728 53 K HN 0.516 nan 8.250 nan 0.000 0.452 54 K N -0.467 119.952 120.400 0.031 0.000 2.262 54 K HA 0.135 4.462 4.320 0.011 0.000 0.200 54 K C 2.111 178.774 176.600 0.105 0.000 1.058 54 K CA 0.542 56.865 56.287 0.061 0.000 0.974 54 K CB 0.184 32.706 32.500 0.037 0.000 0.910 54 K HN -0.010 nan 8.250 nan 0.000 0.484 55 A N 1.178 124.069 122.820 0.118 0.000 2.019 55 A HA -0.051 4.276 4.320 0.011 0.000 0.219 55 A C 1.504 179.205 177.584 0.196 0.000 1.164 55 A CA 1.197 53.312 52.037 0.130 0.000 0.644 55 A CB -0.228 18.835 19.000 0.105 0.000 0.805 55 A HN 0.181 nan 8.150 nan 0.000 0.449 56 L N -1.255 120.142 121.223 0.291 0.000 3.218 56 L HA 0.195 4.542 4.340 0.011 0.000 0.279 56 L C 1.471 178.596 176.870 0.424 0.000 1.287 56 L CA -0.182 54.930 54.840 0.452 0.000 1.024 56 L CB 0.264 42.664 42.059 0.569 0.000 1.409 56 L HN 0.343 nan 8.230 nan 0.000 0.580 57 K N 1.592 122.135 120.400 0.237 0.000 2.089 57 K HA -0.194 4.133 4.320 0.011 0.000 0.210 57 K C -0.700 175.952 176.600 0.087 0.000 1.048 57 K CA 1.901 58.288 56.287 0.165 0.000 0.926 57 K CB -0.421 32.154 32.500 0.125 0.000 0.714 57 K HN 0.196 nan 8.250 nan 0.000 0.448 58 P HA -0.161 nan 4.420 nan 0.000 0.216 58 P C 0.537 177.677 177.300 -0.266 0.000 1.150 58 P CA 1.402 64.377 63.100 -0.208 0.000 0.843 58 P CB -0.047 31.414 31.700 -0.398 0.000 0.787 59 Y N -3.124 117.252 120.300 0.127 0.000 2.286 59 Y HA -0.105 4.451 4.550 0.011 0.000 0.293 59 Y C 2.522 178.422 175.900 -0.000 0.000 1.124 59 Y CA 0.752 58.951 58.100 0.164 0.000 1.178 59 Y CB -1.372 37.297 38.460 0.348 0.000 1.010 59 Y HN -0.051 nan 8.280 nan 0.000 0.536 60 Y N 1.437 121.547 120.300 -0.317 0.000 2.200 60 Y HA -0.204 4.353 4.550 0.011 0.000 0.290 60 Y C 1.753 177.411 175.900 -0.402 0.000 1.137 60 Y CA 1.534 59.091 58.100 -0.905 0.000 1.163 60 Y CB -0.613 37.185 38.460 -1.102 0.000 0.988 60 Y HN 0.043 nan 8.280 nan 0.000 0.518 61 D N 0.242 120.444 120.400 -0.329 0.000 2.116 61 D HA -0.211 4.436 4.640 0.011 0.000 0.193 61 D C 2.184 178.227 176.300 -0.429 0.000 0.998 61 D CA 1.579 55.379 54.000 -0.333 0.000 0.836 61 D CB -0.612 40.159 40.800 -0.049 0.000 0.951 61 D HN 0.401 nan 8.370 nan 0.000 0.449 62 L N 0.559 121.628 121.223 -0.256 0.000 1.989 62 L HA -0.121 4.226 4.340 0.011 0.000 0.211 62 L C 2.155 178.866 176.870 -0.266 0.000 1.071 62 L CA 1.515 56.224 54.840 -0.218 0.000 0.749 62 L CB -0.470 41.545 42.059 -0.073 0.000 0.890 62 L HN 0.065 nan 8.230 nan 0.000 0.431 63 I N -0.768 119.693 120.570 -0.182 0.000 2.252 63 I HA -0.260 3.917 4.170 0.011 0.000 0.245 63 I C 2.559 178.499 176.117 -0.295 0.000 1.102 63 I CA 1.071 62.288 61.300 -0.138 0.000 1.385 63 I CB -0.684 37.348 38.000 0.053 0.000 1.064 63 I HN 0.351 nan 8.210 nan 0.000 0.414 64 A N 0.980 123.452 122.820 -0.579 0.000 1.902 64 A HA -0.273 4.054 4.320 0.011 0.000 0.217 64 A C 2.064 179.249 177.584 -0.665 0.000 1.181 64 A CA 2.453 54.052 52.037 -0.730 0.000 0.623 64 A CB -0.872 17.306 19.000 -1.370 0.000 0.818 64 A HN 0.484 nan 8.150 nan 0.000 0.443 65 N N -0.106 118.154 118.700 -0.733 0.000 2.135 65 N HA -0.044 4.703 4.740 0.011 0.000 0.186 65 N C 1.502 176.873 175.510 -0.231 0.000 1.027 65 N CA 1.618 54.414 53.050 -0.422 0.000 0.849 65 N CB -0.330 37.974 38.487 -0.304 0.000 1.002 65 N HN 0.476 nan 8.380 nan 0.000 0.425 66 I N 0.271 120.652 120.570 -0.314 0.000 2.361 66 I HA -0.209 3.968 4.170 0.011 0.000 0.251 66 I C 2.212 178.201 176.117 -0.215 0.000 1.133 66 I CA 0.913 61.981 61.300 -0.387 0.000 1.413 66 I CB -0.411 37.178 38.000 -0.686 0.000 1.073 66 I HN 0.217 nan 8.210 nan 0.000 0.424 67 A N 0.530 123.292 122.820 -0.096 0.000 1.940 67 A HA -0.214 4.113 4.320 0.011 0.000 0.219 67 A C 2.368 179.899 177.584 -0.089 0.000 1.176 67 A CA 2.468 54.509 52.037 0.007 0.000 0.631 67 A CB -1.017 17.980 19.000 -0.004 0.000 0.814 67 A HN 0.393 nan 8.150 nan 0.000 0.446 68 T N -0.708 113.793 114.554 -0.087 0.000 2.777 68 T HA -0.122 4.234 4.350 0.011 0.000 0.266 68 T C 1.836 176.306 174.700 -0.383 0.000 1.040 68 T CA 1.391 63.444 62.100 -0.078 0.000 1.141 68 T CB -0.188 68.711 68.868 0.052 0.000 0.868 68 T HN 0.713 nan 8.240 nan 0.000 0.444 69 E N 0.788 120.680 120.200 -0.513 0.000 2.110 69 E HA -0.180 4.177 4.350 0.011 0.000 0.193 69 E C 2.008 178.234 176.600 -0.624 0.000 0.988 69 E CA 0.827 56.758 56.400 -0.782 0.000 0.804 69 E CB 0.071 29.538 29.700 -0.390 0.000 0.745 69 E HN 0.322 nan 8.360 nan 0.000 0.458 70 E N 0.537 120.455 120.200 -0.471 0.000 2.209 70 E HA -0.194 4.162 4.350 0.011 0.000 0.196 70 E C 2.200 178.660 176.600 -0.233 0.000 0.993 70 E CA 0.644 56.816 56.400 -0.381 0.000 0.819 70 E CB -0.180 29.405 29.700 -0.191 0.000 0.745 70 E HN 0.432 nan 8.360 nan 0.000 0.477 71 L N -0.059 121.015 121.223 -0.248 0.000 2.083 71 L HA -0.105 4.242 4.340 0.011 0.000 0.209 71 L C 2.453 179.242 176.870 -0.134 0.000 1.083 71 L CA 1.321 56.045 54.840 -0.194 0.000 0.752 71 L CB -0.584 41.348 42.059 -0.212 0.000 0.899 71 L HN 0.174 nan 8.230 nan 0.000 0.433 72 G N -1.780 106.922 108.800 -0.164 0.000 2.448 72 G HA2 -0.184 3.783 3.960 0.011 0.000 0.218 72 G HA3 -0.184 3.783 3.960 0.011 0.000 0.218 72 G C 1.285 176.248 174.900 0.104 0.000 1.135 72 G CA 0.329 45.397 45.100 -0.054 0.000 0.784 72 G HN 0.458 nan 8.290 nan 0.000 0.543 73 H N 0.463 119.495 119.070 -0.064 0.000 2.326 73 H HA -0.052 4.511 4.556 0.011 0.000 0.301 73 H C 2.702 178.008 175.328 -0.037 0.000 1.081 73 H CA 1.182 57.216 56.048 -0.023 0.000 1.334 73 H CB 0.000 29.757 29.762 -0.009 0.000 1.385 73 H HN 0.502 nan 8.280 nan 0.000 0.504 74 I N -0.245 120.362 120.570 0.061 0.000 2.361 74 I HA -0.177 4.000 4.170 0.011 0.000 0.251 74 I C 2.328 178.441 176.117 -0.008 0.000 1.133 74 I CA 1.625 62.920 61.300 -0.009 0.000 1.413 74 I CB -0.317 37.634 38.000 -0.082 0.000 1.073 74 I HN 0.223 nan 8.210 nan 0.000 0.424 75 E N 1.350 121.546 120.200 -0.005 0.000 2.077 75 E HA -0.255 4.102 4.350 0.011 0.000 0.193 75 E C 2.219 178.825 176.600 0.010 0.000 0.989 75 E CA 1.449 57.848 56.400 -0.001 0.000 0.800 75 E CB -0.089 29.608 29.700 -0.006 0.000 0.746 75 E HN 0.524 nan 8.360 nan 0.000 0.452 76 L N 0.443 121.676 121.223 0.017 0.000 2.056 76 L HA -0.123 4.224 4.340 0.011 0.000 0.207 76 L C 2.264 179.128 176.870 -0.010 0.000 1.078 76 L CA 1.258 56.101 54.840 0.004 0.000 0.749 76 L CB -0.325 41.742 42.059 0.013 0.000 0.901 76 L HN 0.053 nan 8.230 nan 0.000 0.433 77 V N -0.137 119.775 119.914 -0.003 0.000 2.427 77 V HA -0.227 3.899 4.120 0.011 0.000 0.248 77 V C 2.760 178.846 176.094 -0.014 0.000 1.051 77 V CA 1.415 63.711 62.300 -0.007 0.000 1.048 77 V CB -1.322 30.504 31.823 0.005 0.000 0.666 77 V HN 0.572 nan 8.190 nan 0.000 0.456 78 A N 0.221 123.038 122.820 -0.006 0.000 1.902 78 A HA -0.113 4.214 4.320 0.011 0.000 0.217 78 A C 2.423 180.001 177.584 -0.010 0.000 1.181 78 A CA 2.030 54.065 52.037 -0.002 0.000 0.623 78 A CB -0.741 18.264 19.000 0.008 0.000 0.818 78 A HN 0.563 nan 8.150 nan 0.000 0.443 79 A N -1.073 121.741 122.820 -0.009 0.000 1.972 79 A HA -0.057 4.270 4.320 0.011 0.000 0.219 79 A C 2.273 179.744 177.584 -0.189 0.000 1.169 79 A CA 2.209 54.231 52.037 -0.026 0.000 0.635 79 A CB -1.113 17.893 19.000 0.010 0.000 0.810 79 A HN 0.436 nan 8.150 nan 0.000 0.446 80 T N 0.270 114.739 114.554 -0.141 0.000 2.737 80 T HA -0.062 4.294 4.350 0.011 0.000 0.265 80 T C 1.799 176.397 174.700 -0.170 0.000 1.038 80 T CA 1.473 63.472 62.100 -0.168 0.000 1.144 80 T CB -0.368 68.449 68.868 -0.085 0.000 0.866 80 T HN 0.427 nan 8.240 nan 0.000 0.434 81 I N 1.648 122.151 120.570 -0.112 0.000 2.226 81 I HA -0.186 3.991 4.170 0.011 0.000 0.245 81 I C 2.382 178.405 176.117 -0.156 0.000 1.100 81 I CA 0.934 62.165 61.300 -0.116 0.000 1.374 81 I CB -0.366 37.589 38.000 -0.075 0.000 1.057 81 I HN 0.166 nan 8.210 nan 0.000 0.413 82 N N 0.473 119.105 118.700 -0.114 0.000 2.223 82 N HA -0.129 4.618 4.740 0.011 0.000 0.185 82 N C 2.000 177.479 175.510 -0.051 0.000 1.016 82 N CA 1.337 54.378 53.050 -0.015 0.000 0.863 82 N CB -0.304 38.291 38.487 0.180 0.000 0.983 82 N HN 0.233 nan 8.380 nan 0.000 0.429 83 S N 1.020 116.441 115.700 -0.466 0.000 2.368 83 S HA 0.043 4.520 4.470 0.011 0.000 0.224 83 S C 2.047 176.517 174.600 -0.217 0.000 1.029 83 S CA 0.576 58.363 58.200 -0.688 0.000 0.988 83 S CB -0.158 62.525 63.200 -0.862 0.000 0.838 83 S HN 0.263 nan 8.310 nan 0.000 0.462 84 L N 0.700 121.820 121.223 -0.171 0.000 2.275 84 L HA 0.051 4.398 4.340 0.011 0.000 0.215 84 L C 1.659 178.509 176.870 -0.033 0.000 1.119 84 L CA 0.786 55.575 54.840 -0.086 0.000 0.790 84 L CB -0.311 41.703 42.059 -0.075 0.000 0.919 84 L HN 0.278 nan 8.230 nan 0.000 0.443 85 L N -0.713 120.480 121.223 -0.051 0.000 2.616 85 L HA 0.256 4.603 4.340 0.011 0.000 0.229 85 L C 1.177 178.086 176.870 0.065 0.000 1.110 85 L CA -0.482 54.346 54.840 -0.020 0.000 0.884 85 L CB -0.043 41.884 42.059 -0.221 0.000 1.115 85 L HN 0.056 nan 8.230 nan 0.000 0.481 86 A N 0.655 123.536 122.820 0.102 0.000 2.454 86 A HA 0.073 4.400 4.320 0.011 0.000 0.260 86 A C 1.297 178.943 177.584 0.104 0.000 1.106 86 A CA -0.022 52.106 52.037 0.152 0.000 0.780 86 A CB 0.473 19.667 19.000 0.324 0.000 1.044 86 A HN 0.217 nan 8.150 nan 0.000 0.498 87 K N 1.916 122.365 120.400 0.081 0.000 2.067 87 K HA -0.013 4.313 4.320 0.011 0.000 0.203 87 K C -0.179 176.434 176.600 0.021 0.000 1.048 87 K CA 1.036 57.346 56.287 0.038 0.000 0.954 87 K CB 0.037 32.555 32.500 0.030 0.000 0.737 87 K HN 0.769 nan 8.250 nan 0.000 0.444 88 N N 2.385 121.099 118.700 0.023 0.000 2.757 88 N HA 0.212 4.959 4.740 0.011 0.000 0.296 88 N C -2.782 172.741 175.510 0.021 0.000 1.874 88 N CA -1.199 51.860 53.050 0.014 0.000 0.885 88 N CB 1.478 39.961 38.487 -0.005 0.000 1.242 88 N HN 0.210 nan 8.380 nan 0.000 0.488 89 P HA 0.005 nan 4.420 nan 0.000 0.261 89 P C 0.970 178.260 177.300 -0.017 0.000 1.183 89 P CA 0.980 64.109 63.100 0.048 0.000 0.761 89 P CB 0.593 32.446 31.700 0.256 0.000 0.785 90 G N 2.173 110.904 108.800 -0.115 0.000 2.162 90 G HA2 -0.278 3.689 3.960 0.011 0.000 0.260 90 G HA3 -0.278 3.689 3.960 0.011 0.000 0.260 90 G C 0.123 174.989 174.900 -0.058 0.000 0.976 90 G CA 0.329 45.375 45.100 -0.091 0.000 0.655 90 G HN 0.729 nan 8.290 nan 0.000 0.533 91 K N 0.506 120.884 120.400 -0.036 0.000 2.339 91 K HA 0.450 4.776 4.320 0.011 0.000 0.264 91 K C 0.439 177.052 176.600 0.021 0.000 0.986 91 K CA -0.620 55.662 56.287 -0.009 0.000 0.866 91 K CB 0.663 33.167 32.500 0.007 0.000 1.103 91 K HN -0.055 nan 8.250 nan 0.000 0.441 92 D N 2.428 122.831 120.400 0.004 0.000 2.224 92 D HA -0.054 4.593 4.640 0.011 0.000 0.205 92 D C -0.013 176.388 176.300 0.167 0.000 0.965 92 D CA 0.836 54.860 54.000 0.041 0.000 0.852 92 D CB 0.123 40.845 40.800 -0.129 0.000 0.947 92 D HN 0.273 nan 8.370 nan 0.000 0.494 93 L N 0.400 121.699 121.223 0.126 0.000 2.526 93 L HA 0.262 4.609 4.340 0.011 0.000 0.263 93 L C -1.563 175.388 176.870 0.135 0.000 0.943 93 L CA -0.601 54.316 54.840 0.128 0.000 0.859 93 L CB 2.108 44.169 42.059 0.005 0.000 1.313 93 L HN -0.104 nan 8.230 nan 0.000 0.406 94 E N 3.203 123.547 120.200 0.240 0.000 2.218 94 E HA 0.596 4.953 4.350 0.011 0.000 0.263 94 E C -1.430 175.150 176.600 -0.032 0.000 0.879 94 E CA -0.718 55.691 56.400 0.014 0.000 0.762 94 E CB 1.905 31.538 29.700 -0.111 0.000 1.166 94 E HN 0.627 nan 8.360 nan 0.000 0.415 95 E N 1.455 121.643 120.200 -0.020 0.000 2.232 95 E HA 0.519 4.876 4.350 0.011 0.000 0.264 95 E C 0.353 176.954 176.600 0.002 0.000 0.973 95 E CA -0.799 55.602 56.400 0.003 0.000 0.849 95 E CB 1.678 31.421 29.700 0.072 0.000 1.198 95 E HN 0.869 nan 8.360 nan 0.000 0.407 96 G N 0.150 108.963 108.800 0.020 0.000 2.175 96 G HA2 -0.266 3.701 3.960 0.011 0.000 0.244 96 G HA3 -0.266 3.701 3.960 0.011 0.000 0.244 96 G C 0.264 175.192 174.900 0.047 0.000 0.982 96 G CA 0.063 45.186 45.100 0.037 0.000 0.641 96 G HN 0.352 nan 8.290 nan 0.000 0.527 97 V N 1.690 121.616 119.914 0.020 0.000 2.529 97 V HA 0.419 4.546 4.120 0.011 0.000 0.292 97 V C 0.166 176.381 176.094 0.201 0.000 1.028 97 V CA 0.383 62.722 62.300 0.066 0.000 1.074 97 V CB 1.623 33.452 31.823 0.010 0.000 0.958 97 V HN 0.366 nan 8.190 nan 0.000 0.481 98 D N 6.369 126.871 120.400 0.169 0.000 2.471 98 D HA 0.374 5.021 4.640 0.011 0.000 0.245 98 D C -1.851 174.535 176.300 0.143 0.000 1.116 98 D CA -2.043 52.069 54.000 0.187 0.000 0.853 98 D CB 2.572 43.446 40.800 0.124 0.000 1.123 98 D HN 0.157 nan 8.370 nan 0.000 0.540 99 P HA -0.142 nan 4.420 nan 0.000 0.217 99 P C 1.039 178.379 177.300 0.067 0.000 1.148 99 P CA 0.863 64.026 63.100 0.104 0.000 0.828 99 P CB 0.410 32.175 31.700 0.109 0.000 0.783 100 E N -0.193 120.044 120.200 0.061 0.000 2.204 100 E HA -0.148 4.209 4.350 0.011 0.000 0.195 100 E C 1.573 178.195 176.600 0.037 0.000 0.990 100 E CA 1.255 57.681 56.400 0.042 0.000 0.821 100 E CB -0.189 29.535 29.700 0.039 0.000 0.750 100 E HN 0.264 nan 8.360 nan 0.000 0.477 101 S N -0.256 115.471 115.700 0.044 0.000 2.607 101 S HA 0.181 4.657 4.470 0.011 0.000 0.224 101 S C 0.867 175.485 174.600 0.028 0.000 0.969 101 S CA 0.420 58.642 58.200 0.036 0.000 0.927 101 S CB 0.189 63.414 63.200 0.042 0.000 0.772 101 S HN 0.402 nan 8.310 nan 0.000 0.533 102 A N 2.088 124.923 122.820 0.024 0.000 2.578 102 A HA -0.080 4.247 4.320 0.011 0.000 0.298 102 A C -0.390 177.199 177.584 0.008 0.000 1.472 102 A CA 0.492 52.532 52.037 0.006 0.000 0.734 102 A CB -2.236 16.763 19.000 -0.003 0.000 1.091 102 A HN 0.595 nan 8.150 nan 0.000 0.426 103 P HA -0.071 nan 4.420 nan 0.000 0.225 103 P C 0.816 178.151 177.300 0.058 0.000 1.148 103 P CA 1.083 64.212 63.100 0.048 0.000 0.779 103 P CB 0.030 31.754 31.700 0.041 0.000 0.780 104 L N -1.170 120.004 121.223 -0.081 0.000 2.872 104 L HA 0.309 4.656 4.340 0.011 0.000 0.245 104 L C 2.329 178.895 176.870 -0.507 0.000 1.211 104 L CA -0.058 54.561 54.840 -0.367 0.000 1.013 104 L CB -0.458 41.402 42.059 -0.331 0.000 1.326 104 L HN -0.062 nan 8.230 nan 0.000 0.525 105 G N 1.637 110.314 108.800 -0.205 0.000 2.469 105 G HA2 -0.354 3.613 3.960 0.011 0.000 0.219 105 G HA3 -0.354 3.613 3.960 0.011 0.000 0.219 105 G C 1.370 176.146 174.900 -0.207 0.000 1.150 105 G CA 1.236 46.245 45.100 -0.151 0.000 0.763 105 G HN 0.545 nan 8.290 nan 0.000 0.561 106 F N 1.367 121.234 119.950 -0.139 0.000 2.202 106 F HA 0.183 4.716 4.527 0.011 0.000 0.301 106 F C 2.567 178.237 175.800 -0.216 0.000 1.082 106 F CA 0.748 58.656 58.000 -0.153 0.000 1.313 106 F CB -0.771 38.138 39.000 -0.151 0.000 1.024 106 F HN 0.181 nan 8.300 nan 0.000 0.495 107 A N 0.672 122.676 122.820 -1.361 0.000 2.121 107 A HA -0.138 4.188 4.320 0.011 0.000 0.218 107 A C 2.325 179.647 177.584 -0.436 0.000 1.154 107 A CA 1.310 52.704 52.037 -1.072 0.000 0.679 107 A CB -0.866 17.179 19.000 -1.593 0.000 0.795 107 A HN 0.542 nan 8.150 nan 0.000 0.458 108 K N -0.343 119.863 120.400 -0.322 0.000 2.211 108 K HA -0.143 4.183 4.320 0.011 0.000 0.203 108 K C 0.219 176.766 176.600 -0.089 0.000 1.050 108 K CA 1.524 57.717 56.287 -0.158 0.000 0.945 108 K CB -0.014 32.415 32.500 -0.119 0.000 0.732 108 K HN 0.397 nan 8.250 nan 0.000 0.451 109 D N 0.834 121.187 120.400 -0.078 0.000 2.398 109 D HA -0.002 4.645 4.640 0.011 0.000 0.210 109 D C 0.516 176.820 176.300 0.007 0.000 1.094 109 D CA 0.101 54.087 54.000 -0.022 0.000 0.839 109 D CB 0.571 41.368 40.800 -0.004 0.000 0.963 109 D HN 0.103 nan 8.370 nan 0.000 0.506 110 V N -1.082 118.838 119.914 0.010 0.000 3.133 110 V HA 0.255 4.382 4.120 0.011 0.000 0.305 110 V C 1.579 177.714 176.094 0.068 0.000 1.084 110 V CA -0.656 61.686 62.300 0.071 0.000 1.089 110 V CB 1.484 33.392 31.823 0.141 0.000 1.073 110 V HN -0.195 nan 8.190 nan 0.000 0.477 111 R N 0.600 121.148 120.500 0.080 0.000 2.073 111 R HA -0.059 4.288 4.340 0.011 0.000 0.234 111 R C 0.865 177.192 176.300 0.045 0.000 1.134 111 R CA 1.646 57.778 56.100 0.054 0.000 0.952 111 R CB -0.264 30.065 30.300 0.049 0.000 0.850 111 R HN 0.831 nan 8.270 nan 0.000 0.433 112 N N 0.309 119.054 118.700 0.074 0.000 2.589 112 N HA 0.144 4.891 4.740 0.011 0.000 0.232 112 N C -0.219 175.367 175.510 0.127 0.000 1.015 112 N CA -0.043 53.012 53.050 0.008 0.000 0.931 112 N CB 1.590 39.966 38.487 -0.185 0.000 1.150 112 N HN 0.151 nan 8.380 nan 0.000 0.512 113 A N 3.002 125.882 122.820 0.099 0.000 2.067 113 A HA 0.114 4.440 4.320 0.011 0.000 0.217 113 A C 2.001 179.689 177.584 0.172 0.000 1.156 113 A CA 1.127 53.262 52.037 0.164 0.000 0.683 113 A CB -0.243 18.799 19.000 0.071 0.000 0.808 113 A HN 0.640 nan 8.150 nan 0.000 0.455 114 A N -0.526 122.330 122.820 0.060 0.000 1.978 114 A HA -0.216 4.111 4.320 0.011 0.000 0.220 114 A C 1.811 179.434 177.584 0.066 0.000 1.170 114 A CA 1.724 53.785 52.037 0.040 0.000 0.636 114 A CB -1.011 17.972 19.000 -0.029 0.000 0.810 114 A HN 0.748 nan 8.150 nan 0.000 0.448 115 H N -2.677 116.387 119.070 -0.011 0.000 2.422 115 H HA -0.146 4.417 4.556 0.012 0.000 0.298 115 H C 1.100 176.178 175.328 -0.416 0.000 1.098 115 H CA 1.563 57.471 56.048 -0.232 0.000 1.315 115 H CB -0.086 29.453 29.762 -0.372 0.000 1.382 115 H HN 0.624 nan 8.280 nan 0.000 0.523 116 F N -1.420 118.617 119.950 0.145 0.000 2.721 116 F HA 0.173 4.706 4.527 0.011 0.000 0.301 116 F C 1.552 177.380 175.800 0.046 0.000 1.096 116 F CA 0.110 58.148 58.000 0.064 0.000 1.308 116 F CB 0.524 39.514 39.000 -0.018 0.000 1.086 116 F HN 0.068 nan 8.300 nan 0.000 0.587 117 I N -1.052 119.628 120.570 0.184 0.000 3.196 117 I HA 0.101 4.277 4.170 0.011 0.000 0.248 117 I C 2.434 178.618 176.117 0.112 0.000 1.105 117 I CA 0.798 62.179 61.300 0.136 0.000 1.482 117 I CB -0.634 37.431 38.000 0.108 0.000 1.400 117 I HN -0.054 nan 8.210 nan 0.000 0.464 118 A N 0.922 123.801 122.820 0.098 0.000 1.897 118 A HA 0.172 4.499 4.320 0.011 0.000 0.215 118 A C 1.475 179.112 177.584 0.088 0.000 1.181 118 A CA 1.360 53.452 52.037 0.092 0.000 0.620 118 A CB -1.037 18.023 19.000 0.100 0.000 0.821 118 A HN 0.407 nan 8.150 nan 0.000 0.443 119 G N -1.859 106.988 108.800 0.078 0.000 2.462 119 G HA2 0.447 4.414 3.960 0.011 0.000 0.319 119 G HA3 0.447 4.414 3.960 0.011 0.000 0.319 119 G C 0.311 175.231 174.900 0.033 0.000 1.171 119 G CA -0.031 45.100 45.100 0.053 0.000 0.920 119 G HN 0.643 nan 8.290 nan 0.000 0.499 120 G N -0.556 108.262 108.800 0.030 0.000 3.860 120 G HA2 0.564 4.531 3.960 0.011 0.000 0.269 120 G HA3 0.564 4.531 3.960 0.011 0.000 0.269 120 G C 0.894 175.776 174.900 -0.029 0.000 1.112 120 G CA 0.804 45.929 45.100 0.041 0.000 1.674 120 G HN 1.949 nan 8.290 nan 0.000 0.628 121 A N 0.863 123.583 122.820 -0.167 0.000 2.667 121 A HA -0.155 4.172 4.320 0.011 0.000 0.298 121 A C 0.619 178.047 177.584 -0.261 0.000 1.483 121 A CA 1.006 52.806 52.037 -0.396 0.000 0.738 121 A CB -2.238 16.684 19.000 -0.129 0.000 1.067 121 A HN 1.161 nan 8.150 nan 0.000 0.451 122 N N -1.299 117.269 118.700 -0.219 0.000 2.774 122 N HA 0.672 5.419 4.740 0.011 0.000 0.264 122 N C -0.118 175.323 175.510 -0.115 0.000 1.415 122 N CA -0.227 52.743 53.050 -0.134 0.000 0.815 122 N CB 1.097 39.569 38.487 -0.025 0.000 1.514 122 N HN 0.957 nan 8.380 nan 0.000 0.523 123 S N -0.023 115.640 115.700 -0.062 0.000 2.573 123 S HA 0.351 4.828 4.470 0.011 0.000 0.277 123 S C 0.039 174.696 174.600 0.096 0.000 1.346 123 S CA -0.334 57.878 58.200 0.019 0.000 1.034 123 S CB 0.069 63.279 63.200 0.018 0.000 0.879 123 S HN 0.469 nan 8.310 nan 0.000 0.528 124 L N 1.139 122.450 121.223 0.146 0.000 2.327 124 L HA 0.470 4.817 4.340 0.011 0.000 0.258 124 L C -0.626 176.308 176.870 0.108 0.000 1.024 124 L CA -1.371 53.544 54.840 0.125 0.000 0.825 124 L CB 2.193 44.318 42.059 0.111 0.000 1.386 124 L HN 0.531 nan 8.230 nan 0.000 0.417 125 V N 2.249 122.250 119.914 0.145 0.000 2.008 125 V HA 0.215 4.342 4.120 0.011 0.000 0.262 125 V C 0.155 176.368 176.094 0.197 0.000 1.580 125 V CA 0.125 62.524 62.300 0.165 0.000 1.515 125 V CB -1.130 30.806 31.823 0.189 0.000 1.474 125 V HN 0.700 nan 8.190 nan 0.000 0.504 126 M N 0.590 120.246 119.600 0.093 0.000 2.924 126 M HA 0.914 5.401 4.480 0.011 0.000 0.271 126 M C 0.091 176.430 176.300 0.066 0.000 1.280 126 M CA -0.618 54.690 55.300 0.014 0.000 0.813 126 M CB 1.643 34.077 32.600 -0.278 0.000 1.658 126 M HN 0.160 nan 8.290 nan 0.000 0.467 127 G N -0.372 108.458 108.800 0.050 0.000 2.583 127 G HA2 0.622 4.589 3.960 0.011 0.000 0.280 127 G HA3 0.622 4.589 3.960 0.011 0.000 0.280 127 G C 0.430 175.341 174.900 0.017 0.000 1.376 127 G CA -0.414 44.726 45.100 0.068 0.000 1.043 127 G HN 0.987 nan 8.290 nan 0.000 0.538 128 A N -0.901 121.936 122.820 0.028 0.000 2.209 128 A HA 0.141 4.468 4.320 0.011 0.000 0.212 128 A C 1.696 179.275 177.584 -0.008 0.000 1.158 128 A CA 1.063 53.107 52.037 0.011 0.000 0.742 128 A CB -0.196 18.813 19.000 0.016 0.000 0.790 128 A HN 0.337 nan 8.150 nan 0.000 0.472 129 M N -1.919 117.675 119.600 -0.010 0.000 2.346 129 M HA 0.227 4.714 4.480 0.011 0.000 0.280 129 M C 1.287 177.563 176.300 -0.040 0.000 1.075 129 M CA 0.740 56.031 55.300 -0.015 0.000 0.989 129 M CB -0.108 32.495 32.600 0.004 0.000 1.447 129 M HN 0.699 nan 8.290 nan 0.000 0.511 130 G N 1.591 110.342 108.800 -0.081 0.000 2.175 130 G HA2 -0.191 3.776 3.960 0.011 0.000 0.244 130 G HA3 -0.191 3.776 3.960 0.011 0.000 0.244 130 G C 0.021 174.813 174.900 -0.181 0.000 0.982 130 G CA 0.332 45.343 45.100 -0.148 0.000 0.641 130 G HN 0.580 nan 8.290 nan 0.000 0.527 131 E N 1.682 121.837 120.200 -0.076 0.000 2.324 131 E HA 0.241 4.598 4.350 0.011 0.000 0.271 131 E C -0.335 176.250 176.600 -0.025 0.000 1.028 131 E CA -0.327 56.066 56.400 -0.011 0.000 0.890 131 E CB 0.282 30.018 29.700 0.062 0.000 1.004 131 E HN 0.539 nan 8.360 nan 0.000 0.431 132 H N 2.656 121.765 119.070 0.066 0.000 2.652 132 H HA 0.088 4.651 4.556 0.011 0.000 0.349 132 H C -0.517 174.883 175.328 0.120 0.000 1.099 132 H CA -0.228 55.881 56.048 0.101 0.000 1.417 132 H CB 0.366 30.166 29.762 0.064 0.000 1.457 132 H HN 0.639 nan 8.280 nan 0.000 0.568 133 W N 3.647 125.040 121.300 0.155 0.000 2.231 133 W HA -0.012 4.656 4.660 0.012 0.000 0.341 133 W C -0.092 176.376 176.519 -0.084 0.000 1.298 133 W CA 0.104 57.528 57.345 0.131 0.000 1.266 133 W CB 0.161 29.712 29.460 0.151 0.000 1.172 133 W HN 0.841 nan 8.180 nan 0.000 0.568 134 N N 2.500 120.432 118.700 -1.280 0.000 2.284 134 N HA 0.460 5.207 4.740 0.011 0.000 0.289 134 N C 0.580 175.155 175.510 -1.558 0.000 1.179 134 N CA -0.371 52.030 53.050 -1.081 0.000 0.774 134 N CB 1.372 39.398 38.487 -0.767 0.000 1.548 134 N HN 0.435 nan 8.380 nan 0.000 0.473 135 G N -0.094 108.225 108.800 -0.801 0.000 2.501 135 G HA2 -0.297 3.670 3.960 0.011 0.000 0.220 135 G HA3 -0.297 3.670 3.960 0.011 0.000 0.220 135 G C 0.853 175.469 174.900 -0.474 0.000 1.114 135 G CA 0.825 45.598 45.100 -0.545 0.000 0.757 135 G HN 0.801 nan 8.290 nan 0.000 0.559 136 E N -0.677 119.209 120.200 -0.523 0.000 2.511 136 E HA 0.008 4.365 4.350 0.011 0.000 0.196 136 E C 1.123 177.608 176.600 -0.191 0.000 1.066 136 E CA 0.008 56.222 56.400 -0.309 0.000 0.871 136 E CB -0.102 29.441 29.700 -0.262 0.000 0.863 136 E HN 0.510 nan 8.360 nan 0.000 0.520 137 Y N -0.673 119.370 120.300 -0.429 0.000 2.529 137 Y HA 0.138 4.695 4.550 0.011 0.000 0.290 137 Y C 0.298 176.132 175.900 -0.110 0.000 1.177 137 Y CA -0.271 57.628 58.100 -0.336 0.000 1.305 137 Y CB 0.129 38.258 38.460 -0.551 0.000 1.047 137 Y HN -0.140 nan 8.280 nan 0.000 0.522 138 V N 0.877 120.810 119.914 0.033 0.000 2.481 138 V HA 0.176 4.302 4.120 0.011 0.000 0.286 138 V C -0.848 175.269 176.094 0.039 0.000 1.042 138 V CA -0.900 61.442 62.300 0.069 0.000 0.928 138 V CB 1.617 33.435 31.823 -0.007 0.000 0.986 138 V HN -0.002 nan 8.190 nan 0.000 0.462 139 F N 3.875 123.717 119.950 -0.180 0.000 2.445 139 F HA 0.597 5.131 4.527 0.011 0.000 0.348 139 F C 0.054 175.730 175.800 -0.207 0.000 1.125 139 F CA -0.099 57.726 58.000 -0.290 0.000 0.983 139 F CB 1.737 40.312 39.000 -0.708 0.000 1.198 139 F HN 0.432 nan 8.300 nan 0.000 0.436 140 T N 3.665 117.884 114.554 -0.559 0.000 3.135 140 T HA 0.182 4.539 4.350 0.011 0.000 0.357 140 T C 0.607 175.029 174.700 -0.464 0.000 1.112 140 T CA 0.249 62.149 62.100 -0.333 0.000 1.290 140 T CB 0.114 68.946 68.868 -0.061 0.000 1.018 140 T HN 0.699 nan 8.240 nan 0.000 0.527 141 S N 2.146 117.474 115.700 -0.620 0.000 2.501 141 S HA 0.341 4.818 4.470 0.011 0.000 0.220 141 S C 2.028 176.510 174.600 -0.197 0.000 0.997 141 S CA 0.937 58.868 58.200 -0.450 0.000 0.919 141 S CB -0.219 62.739 63.200 -0.404 0.000 0.778 141 S HN 1.620 nan 8.310 nan 0.000 0.523 142 G N 1.675 110.389 108.800 -0.143 0.000 2.253 142 G HA2 -0.278 3.689 3.960 0.011 0.000 0.251 142 G HA3 -0.278 3.689 3.960 0.011 0.000 0.251 142 G C -0.003 174.820 174.900 -0.129 0.000 0.998 142 G CA 0.155 45.186 45.100 -0.115 0.000 0.621 142 G HN 0.680 nan 8.290 nan 0.000 0.524 143 N N 0.976 119.623 118.700 -0.087 0.000 2.414 143 N HA 0.350 5.097 4.740 0.011 0.000 0.256 143 N C 1.492 176.969 175.510 -0.055 0.000 1.029 143 N CA -0.215 52.795 53.050 -0.066 0.000 0.948 143 N CB 1.244 39.723 38.487 -0.013 0.000 1.102 143 N HN 0.170 nan 8.380 nan 0.000 0.496 144 L N 6.179 127.329 121.223 -0.122 0.000 1.990 144 L HA -0.143 4.204 4.340 0.011 0.000 0.213 144 L C 1.946 178.801 176.870 -0.025 0.000 1.072 144 L CA 1.808 56.584 54.840 -0.106 0.000 0.755 144 L CB -0.465 41.482 42.059 -0.186 0.000 0.889 144 L HN 0.689 nan 8.230 nan 0.000 0.432 145 I N -1.319 119.229 120.570 -0.038 0.000 2.226 145 I HA -0.279 3.898 4.170 0.011 0.000 0.245 145 I C 2.360 178.505 176.117 0.047 0.000 1.100 145 I CA 1.091 62.387 61.300 -0.008 0.000 1.374 145 I CB -0.382 37.603 38.000 -0.025 0.000 1.057 145 I HN 0.340 nan 8.210 nan 0.000 0.413 146 L N 0.853 122.121 121.223 0.074 0.000 2.046 146 L HA -0.239 4.107 4.340 0.011 0.000 0.208 146 L C 1.910 178.919 176.870 0.232 0.000 1.077 146 L CA 2.036 56.962 54.840 0.143 0.000 0.747 146 L CB -0.755 41.421 42.059 0.195 0.000 0.896 146 L HN 0.164 nan 8.230 nan 0.000 0.432 147 D N -0.653 119.895 120.400 0.248 0.000 2.117 147 D HA -0.158 4.489 4.640 0.011 0.000 0.198 147 D C 2.345 178.764 176.300 0.198 0.000 0.982 147 D CA 1.423 55.602 54.000 0.298 0.000 0.828 147 D CB -0.176 40.741 40.800 0.195 0.000 0.967 147 D HN 0.348 nan 8.370 nan 0.000 0.464 148 L N 0.139 121.427 121.223 0.108 0.000 2.083 148 L HA -0.147 4.199 4.340 0.011 0.000 0.209 148 L C 2.347 179.278 176.870 0.102 0.000 1.083 148 L CA 0.413 55.282 54.840 0.047 0.000 0.752 148 L CB -0.274 41.842 42.059 0.095 0.000 0.899 148 L HN 0.093 nan 8.230 nan 0.000 0.433 149 L N -0.647 120.648 121.223 0.120 0.000 2.046 149 L HA -0.265 4.082 4.340 0.011 0.000 0.208 149 L C 2.705 179.692 176.870 0.196 0.000 1.077 149 L CA 1.860 56.781 54.840 0.134 0.000 0.747 149 L CB -0.917 41.184 42.059 0.070 0.000 0.896 149 L HN 0.309 nan 8.230 nan 0.000 0.432 150 H N -0.357 118.749 119.070 0.059 0.000 2.319 150 H HA -0.163 4.400 4.556 0.011 0.000 0.299 150 H C 1.724 177.163 175.328 0.185 0.000 1.092 150 H CA 2.005 58.087 56.048 0.055 0.000 1.302 150 H CB 0.036 29.714 29.762 -0.140 0.000 1.373 150 H HN 0.409 nan 8.280 nan 0.000 0.497 151 N N 0.411 119.206 118.700 0.160 0.000 2.166 151 N HA -0.144 4.603 4.740 0.011 0.000 0.186 151 N C 1.923 177.494 175.510 0.101 0.000 1.019 151 N CA 0.960 54.030 53.050 0.034 0.000 0.856 151 N CB -0.899 37.266 38.487 -0.537 0.000 0.993 151 N HN 0.325 nan 8.380 nan 0.000 0.426 152 F N 0.857 120.839 119.950 0.053 0.000 2.102 152 F HA -0.135 4.398 4.527 0.011 0.000 0.298 152 F C 2.166 178.026 175.800 0.100 0.000 1.105 152 F CA 1.000 59.093 58.000 0.156 0.000 1.239 152 F CB -0.502 38.593 39.000 0.157 0.000 0.991 152 F HN -0.015 nan 8.300 nan 0.000 0.474 153 F N 0.436 120.425 119.950 0.066 0.000 2.134 153 F HA -0.165 4.369 4.527 0.012 0.000 0.299 153 F C 2.022 177.718 175.800 -0.173 0.000 1.097 153 F CA 1.604 59.554 58.000 -0.083 0.000 1.264 153 F CB -0.984 37.980 39.000 -0.061 0.000 1.001 153 F HN 0.068 nan 8.300 nan 0.000 0.479 154 L N 0.939 121.915 121.223 -0.413 0.000 2.013 154 L HA -0.225 4.122 4.340 0.011 0.000 0.212 154 L C 2.356 179.056 176.870 -0.284 0.000 1.073 154 L CA 2.051 56.669 54.840 -0.369 0.000 0.753 154 L CB -0.948 41.017 42.059 -0.158 0.000 0.890 154 L HN 0.143 nan 8.230 nan 0.000 0.432 155 E N -0.502 119.609 120.200 -0.148 0.000 2.072 155 E HA -0.146 4.210 4.350 0.011 0.000 0.191 155 E C 2.258 178.697 176.600 -0.268 0.000 0.985 155 E CA 1.744 58.085 56.400 -0.098 0.000 0.801 155 E CB -0.540 29.189 29.700 0.049 0.000 0.750 155 E HN 0.623 nan 8.360 nan 0.000 0.452 156 V N -1.046 118.618 119.914 -0.417 0.000 2.667 156 V HA 0.036 4.163 4.120 0.011 0.000 0.252 156 V C 2.284 178.105 176.094 -0.454 0.000 1.065 156 V CA 1.450 63.512 62.300 -0.397 0.000 1.083 156 V CB -0.761 30.824 31.823 -0.397 0.000 0.692 156 V HN 0.116 nan 8.190 nan 0.000 0.468 157 A N 0.916 123.292 122.820 -0.740 0.000 1.897 157 A HA 0.183 4.509 4.320 0.011 0.000 0.215 157 A C 2.496 179.605 177.584 -0.792 0.000 1.181 157 A CA 1.977 53.419 52.037 -0.992 0.000 0.620 157 A CB -1.042 16.810 19.000 -1.913 0.000 0.821 157 A HN 0.880 nan 8.150 nan 0.000 0.443 158 A N -0.209 122.287 122.820 -0.540 0.000 1.940 158 A HA -0.196 4.130 4.320 0.011 0.000 0.219 158 A C 2.270 179.750 177.584 -0.174 0.000 1.176 158 A CA 1.764 53.637 52.037 -0.273 0.000 0.631 158 A CB -0.531 18.413 19.000 -0.093 0.000 0.814 158 A HN 0.541 nan 8.150 nan 0.000 0.446 159 R N -0.739 119.649 120.500 -0.186 0.000 2.081 159 R HA -0.122 4.225 4.340 0.011 0.000 0.235 159 R C 2.091 178.339 176.300 -0.087 0.000 1.131 159 R CA 2.012 58.038 56.100 -0.124 0.000 0.960 159 R CB -0.644 29.571 30.300 -0.142 0.000 0.856 159 R HN 0.494 nan 8.270 nan 0.000 0.436 160 T N 0.018 114.502 114.554 -0.117 0.000 2.720 160 T HA -0.152 4.205 4.350 0.011 0.000 0.268 160 T C 1.527 176.279 174.700 0.086 0.000 1.037 160 T CA 1.577 63.655 62.100 -0.036 0.000 1.144 160 T CB -0.396 68.433 68.868 -0.066 0.000 0.864 160 T HN 0.535 nan 8.240 nan 0.000 0.444 161 H N 0.750 119.761 119.070 -0.099 0.000 2.389 161 H HA 0.035 4.598 4.556 0.011 0.000 0.299 161 H C 2.453 177.777 175.328 -0.006 0.000 1.081 161 H CA 0.821 56.846 56.048 -0.038 0.000 1.345 161 H CB 0.134 29.891 29.762 -0.008 0.000 1.393 161 H HN 0.302 nan 8.280 nan 0.000 0.520 162 K N 0.688 121.156 120.400 0.114 0.000 2.097 162 K HA -0.092 4.235 4.320 0.011 0.000 0.205 162 K C 2.221 178.873 176.600 0.085 0.000 1.050 162 K CA 0.696 57.030 56.287 0.079 0.000 0.938 162 K CB 0.011 32.528 32.500 0.029 0.000 0.718 162 K HN 0.227 nan 8.250 nan 0.000 0.442 163 L N 0.531 121.780 121.223 0.043 0.000 2.046 163 L HA -0.176 4.171 4.340 0.011 0.000 0.208 163 L C 2.510 179.440 176.870 0.100 0.000 1.077 163 L CA 1.286 56.147 54.840 0.034 0.000 0.747 163 L CB -0.302 41.745 42.059 -0.021 0.000 0.896 163 L HN 0.140 nan 8.230 nan 0.000 0.432 164 R N -0.777 119.763 120.500 0.067 0.000 2.075 164 R HA -0.106 4.241 4.340 0.011 0.000 0.232 164 R C 2.219 178.556 176.300 0.062 0.000 1.126 164 R CA 1.118 57.247 56.100 0.048 0.000 0.963 164 R CB -0.437 29.860 30.300 -0.005 0.000 0.858 164 R HN 0.150 nan 8.270 nan 0.000 0.435 165 V N 0.208 120.164 119.914 0.070 0.000 2.515 165 V HA -0.256 3.871 4.120 0.011 0.000 0.250 165 V C 1.873 178.017 176.094 0.084 0.000 1.058 165 V CA 1.522 63.859 62.300 0.061 0.000 1.064 165 V CB -0.580 31.281 31.823 0.063 0.000 0.675 165 V HN 0.322 nan 8.190 nan 0.000 0.461 166 Y N 1.576 121.879 120.300 0.005 0.000 2.207 166 Y HA -0.243 4.314 4.550 0.011 0.000 0.287 166 Y C 2.365 178.266 175.900 0.002 0.000 1.156 166 Y CA 2.043 60.146 58.100 0.006 0.000 1.182 166 Y CB -0.008 38.457 38.460 0.007 0.000 0.979 166 Y HN 0.371 nan 8.280 nan 0.000 0.521 167 E N -0.658 119.628 120.200 0.142 0.000 2.481 167 E HA -0.072 4.285 4.350 0.011 0.000 0.195 167 E C 1.716 178.307 176.600 -0.014 0.000 1.047 167 E CA 0.634 57.070 56.400 0.060 0.000 0.867 167 E CB -0.000 29.760 29.700 0.101 0.000 0.858 167 E HN 0.620 nan 8.360 nan 0.000 0.513 168 M N -0.040 119.547 119.600 -0.023 0.000 2.545 168 M HA 0.019 4.506 4.480 0.011 0.000 0.264 168 M C 0.758 177.026 176.300 -0.052 0.000 1.155 168 M CA 0.646 55.930 55.300 -0.027 0.000 1.162 168 M CB 0.699 33.294 32.600 -0.009 0.000 1.330 168 M HN -0.075 nan 8.290 nan 0.000 0.479 169 T N -1.807 112.695 114.554 -0.086 0.000 2.809 169 T HA 0.349 4.706 4.350 0.011 0.000 0.284 169 T C -0.266 174.324 174.700 -0.183 0.000 0.992 169 T CA -0.885 61.154 62.100 -0.101 0.000 0.957 169 T CB 1.252 70.080 68.868 -0.067 0.000 0.942 169 T HN 0.217 nan 8.240 nan 0.000 0.439 170 D N 1.583 121.891 120.400 -0.153 0.000 2.339 170 D HA -0.006 4.641 4.640 0.011 0.000 0.217 170 D C 0.201 176.419 176.300 -0.135 0.000 1.050 170 D CA -0.455 53.437 54.000 -0.179 0.000 0.856 170 D CB -0.179 40.547 40.800 -0.123 0.000 0.922 170 D HN 0.455 nan 8.370 nan 0.000 0.518 171 N N 2.141 120.778 118.700 -0.105 0.000 2.359 171 N HA -0.030 4.717 4.740 0.011 0.000 0.261 171 N C -1.649 173.819 175.510 -0.071 0.000 1.267 171 N CA -0.344 52.661 53.050 -0.076 0.000 0.864 171 N CB 1.133 39.582 38.487 -0.063 0.000 1.063 171 N HN 0.111 nan 8.380 nan 0.000 0.474 172 P HA -0.106 nan 4.420 nan 0.000 0.218 172 P C 1.406 178.697 177.300 -0.016 0.000 1.148 172 P CA 0.663 63.746 63.100 -0.028 0.000 0.822 172 P CB 0.389 32.076 31.700 -0.022 0.000 0.784 173 V N 0.018 119.909 119.914 -0.039 0.000 2.358 173 V HA -0.218 3.908 4.120 0.011 0.000 0.246 173 V C 2.436 178.511 176.094 -0.031 0.000 1.047 173 V CA 2.189 64.458 62.300 -0.051 0.000 1.035 173 V CB -1.755 30.004 31.823 -0.107 0.000 0.658 173 V HN 0.101 nan 8.190 nan 0.000 0.452 174 A N 0.063 122.863 122.820 -0.034 0.000 1.898 174 A HA -0.171 4.156 4.320 0.011 0.000 0.216 174 A C 2.397 180.005 177.584 0.040 0.000 1.181 174 A CA 1.523 53.553 52.037 -0.011 0.000 0.620 174 A CB -0.453 18.530 19.000 -0.029 0.000 0.819 174 A HN 0.475 nan 8.150 nan 0.000 0.442 175 R N -0.911 119.606 120.500 0.028 0.000 2.148 175 R HA -0.097 4.250 4.340 0.011 0.000 0.227 175 R C 2.105 178.531 176.300 0.210 0.000 1.103 175 R CA 1.308 57.486 56.100 0.130 0.000 0.983 175 R CB -0.139 30.167 30.300 0.010 0.000 0.874 175 R HN 0.573 nan 8.270 nan 0.000 0.451 176 E N 1.059 121.348 120.200 0.148 0.000 2.047 176 E HA -0.149 4.207 4.350 0.011 0.000 0.191 176 E C 1.883 178.618 176.600 0.224 0.000 0.987 176 E CA 1.060 57.586 56.400 0.210 0.000 0.799 176 E CB -0.077 29.709 29.700 0.143 0.000 0.752 176 E HN 0.055 nan 8.360 nan 0.000 0.449 177 M N 0.207 119.882 119.600 0.124 0.000 2.117 177 M HA -0.138 4.349 4.480 0.011 0.000 0.262 177 M C 2.001 178.364 176.300 0.105 0.000 1.065 177 M CA 1.553 56.907 55.300 0.090 0.000 1.114 177 M CB -0.467 32.152 32.600 0.032 0.000 1.361 177 M HN 0.214 nan 8.290 nan 0.000 0.408 178 I N 0.026 120.672 120.570 0.127 0.000 2.252 178 I HA -0.186 3.991 4.170 0.011 0.000 0.245 178 I C 2.590 178.768 176.117 0.103 0.000 1.102 178 I CA 1.220 62.591 61.300 0.117 0.000 1.385 178 I CB -1.111 37.016 38.000 0.211 0.000 1.064 178 I HN 0.406 nan 8.210 nan 0.000 0.414 179 G N 0.106 109.022 108.800 0.194 0.000 2.440 179 G HA2 -0.341 3.626 3.960 0.011 0.000 0.218 179 G HA3 -0.341 3.626 3.960 0.011 0.000 0.218 179 G C 1.637 176.662 174.900 0.209 0.000 1.154 179 G CA 0.846 46.072 45.100 0.209 0.000 0.767 179 G HN 0.345 nan 8.290 nan 0.000 0.552 180 Y N 1.060 121.353 120.300 -0.011 0.000 2.163 180 Y HA 0.069 4.626 4.550 0.012 0.000 0.288 180 Y C 2.523 178.284 175.900 -0.232 0.000 1.136 180 Y CA 1.174 59.050 58.100 -0.374 0.000 1.147 180 Y CB -0.248 37.837 38.460 -0.626 0.000 0.987 180 Y HN 0.090 nan 8.280 nan 0.000 0.509 181 L N -0.402 120.665 121.223 -0.261 0.000 2.376 181 L HA -0.159 4.188 4.340 0.011 0.000 0.219 181 L C 2.204 178.901 176.870 -0.289 0.000 1.133 181 L CA 0.503 55.102 54.840 -0.400 0.000 0.816 181 L CB -0.416 41.466 42.059 -0.295 0.000 0.933 181 L HN 0.317 nan 8.230 nan 0.000 0.449 182 L N -1.105 120.011 121.223 -0.179 0.000 2.072 182 L HA -0.154 4.193 4.340 0.011 0.000 0.205 182 L C 2.476 179.255 176.870 -0.150 0.000 1.079 182 L CA 0.745 55.504 54.840 -0.136 0.000 0.752 182 L CB -0.304 41.696 42.059 -0.099 0.000 0.906 182 L HN 0.039 nan 8.230 nan 0.000 0.436 183 V N -0.424 119.394 119.914 -0.159 0.000 2.307 183 V HA -0.221 3.906 4.120 0.011 0.000 0.245 183 V C 2.685 178.653 176.094 -0.211 0.000 1.045 183 V CA 1.452 63.684 62.300 -0.112 0.000 1.024 183 V CB -0.589 31.229 31.823 -0.008 0.000 0.651 183 V HN 0.400 nan 8.190 nan 0.000 0.449 184 R N 0.698 120.941 120.500 -0.429 0.000 2.075 184 R HA -0.051 4.296 4.340 0.011 0.000 0.232 184 R C 2.441 178.418 176.300 -0.538 0.000 1.126 184 R CA 1.441 57.245 56.100 -0.494 0.000 0.963 184 R CB -1.531 28.419 30.300 -0.583 0.000 0.858 184 R HN 0.552 nan 8.270 nan 0.000 0.435 185 G N 0.161 108.751 108.800 -0.350 0.000 2.432 185 G HA2 -0.194 3.773 3.960 0.011 0.000 0.219 185 G HA3 -0.194 3.773 3.960 0.011 0.000 0.219 185 G C 1.589 176.405 174.900 -0.140 0.000 1.135 185 G CA 0.908 45.888 45.100 -0.200 0.000 0.767 185 G HN 0.472 nan 8.290 nan 0.000 0.550 186 G N 0.299 109.022 108.800 -0.129 0.000 2.408 186 G HA2 -0.091 3.876 3.960 0.011 0.000 0.217 186 G HA3 -0.091 3.876 3.960 0.011 0.000 0.217 186 G C 1.728 176.635 174.900 0.012 0.000 1.150 186 G CA 1.052 46.126 45.100 -0.044 0.000 0.776 186 G HN 0.312 nan 8.290 nan 0.000 0.542 187 V N 0.443 120.321 119.914 -0.060 0.000 2.358 187 V HA -0.187 3.940 4.120 0.011 0.000 0.246 187 V C 2.409 178.448 176.094 -0.091 0.000 1.047 187 V CA 2.053 64.324 62.300 -0.048 0.000 1.035 187 V CB -0.796 30.899 31.823 -0.213 0.000 0.658 187 V HN 0.553 nan 8.190 nan 0.000 0.452 188 H N -0.126 118.834 119.070 -0.184 0.000 2.357 188 H HA -0.081 4.482 4.556 0.011 0.000 0.301 188 H C 2.349 177.568 175.328 -0.180 0.000 1.082 188 H CA 1.028 56.898 56.048 -0.297 0.000 1.342 188 H CB -0.062 29.621 29.762 -0.132 0.000 1.389 188 H HN 0.475 nan 8.280 nan 0.000 0.511 189 A N 1.345 124.239 122.820 0.122 0.000 1.902 189 A HA -0.139 4.188 4.320 0.011 0.000 0.217 189 A C 2.568 180.334 177.584 0.302 0.000 1.181 189 A CA 1.395 53.516 52.037 0.139 0.000 0.623 189 A CB -0.877 18.062 19.000 -0.101 0.000 0.818 189 A HN 0.466 nan 8.150 nan 0.000 0.443 190 A N -0.171 122.805 122.820 0.259 0.000 1.902 190 A HA 0.162 4.489 4.320 0.011 0.000 0.217 190 A C 2.502 180.331 177.584 0.409 0.000 1.181 190 A CA 2.099 54.354 52.037 0.364 0.000 0.623 190 A CB -0.987 18.265 19.000 0.421 0.000 0.818 190 A HN 1.031 nan 8.150 nan 0.000 0.443 191 A N -1.223 121.776 122.820 0.297 0.000 1.877 191 A HA -0.062 4.265 4.320 0.011 0.000 0.216 191 A C 2.073 179.738 177.584 0.134 0.000 1.186 191 A CA 1.605 53.749 52.037 0.179 0.000 0.620 191 A CB -0.819 18.003 19.000 -0.296 0.000 0.822 191 A HN 0.548 nan 8.150 nan 0.000 0.443 192 Y N 0.294 120.731 120.300 0.229 0.000 2.293 192 Y HA -0.010 4.547 4.550 0.011 0.000 0.291 192 Y C 2.727 178.778 175.900 0.252 0.000 1.137 192 Y CA 0.317 58.556 58.100 0.230 0.000 1.202 192 Y CB -1.186 37.421 38.460 0.246 0.000 0.990 192 Y HN 0.304 nan 8.280 nan 0.000 0.537 193 G N -0.154 108.922 108.800 0.461 0.000 2.402 193 G HA2 -0.221 3.746 3.960 0.011 0.000 0.216 193 G HA3 -0.221 3.746 3.960 0.011 0.000 0.216 193 G C 1.727 176.712 174.900 0.143 0.000 1.162 193 G CA 0.697 45.920 45.100 0.205 0.000 0.777 193 G HN 0.306 nan 8.290 nan 0.000 0.539 194 K N 0.533 121.054 120.400 0.202 0.000 2.097 194 K HA 0.092 4.419 4.320 0.011 0.000 0.205 194 K C 2.904 179.614 176.600 0.183 0.000 1.050 194 K CA 0.870 57.251 56.287 0.156 0.000 0.938 194 K CB -0.160 32.436 32.500 0.159 0.000 0.718 194 K HN 0.266 nan 8.250 nan 0.000 0.442 195 A N 1.300 124.273 122.820 0.254 0.000 1.902 195 A HA -0.120 4.207 4.320 0.011 0.000 0.217 195 A C 2.081 179.825 177.584 0.266 0.000 1.181 195 A CA 1.195 53.445 52.037 0.356 0.000 0.623 195 A CB -0.548 18.723 19.000 0.451 0.000 0.818 195 A HN 0.154 nan 8.150 nan 0.000 0.443 196 L N -0.667 120.655 121.223 0.166 0.000 2.093 196 L HA -0.183 4.164 4.340 0.011 0.000 0.208 196 L C 2.568 179.463 176.870 0.042 0.000 1.085 196 L CA 1.439 56.318 54.840 0.064 0.000 0.755 196 L CB -0.517 41.530 42.059 -0.019 0.000 0.904 196 L HN 0.486 nan 8.230 nan 0.000 0.435 197 E N -0.175 120.055 120.200 0.050 0.000 2.077 197 E HA -0.203 4.154 4.350 0.011 0.000 0.193 197 E C 2.285 178.923 176.600 0.063 0.000 0.989 197 E CA 1.592 58.014 56.400 0.037 0.000 0.800 197 E CB -0.114 29.607 29.700 0.035 0.000 0.746 197 E HN 0.531 nan 8.360 nan 0.000 0.452 198 S N 0.707 116.477 115.700 0.115 0.000 2.402 198 S HA -0.060 4.416 4.470 0.011 0.000 0.229 198 S C 1.980 176.659 174.600 0.133 0.000 1.021 198 S CA 0.641 58.927 58.200 0.144 0.000 0.974 198 S CB -0.210 63.126 63.200 0.226 0.000 0.800 198 S HN 0.148 nan 8.310 nan 0.000 0.484 199 L N 1.257 122.539 121.223 0.098 0.000 2.354 199 L HA 0.154 4.501 4.340 0.011 0.000 0.212 199 L C 2.617 179.489 176.870 0.002 0.000 1.091 199 L CA 1.253 56.102 54.840 0.015 0.000 0.828 199 L CB -0.173 41.831 42.059 -0.092 0.000 0.973 199 L HN 0.631 nan 8.230 nan 0.000 0.461 200 T N -5.887 108.672 114.554 0.009 0.000 2.975 200 T HA 0.283 4.640 4.350 0.011 0.000 0.261 200 T C 1.432 176.132 174.700 0.001 0.000 0.984 200 T CA 0.547 62.646 62.100 -0.003 0.000 0.911 200 T CB 1.065 69.924 68.868 -0.015 0.000 1.127 200 T HN 0.280 nan 8.240 nan 0.000 0.514 201 G N 1.227 110.033 108.800 0.009 0.000 2.205 201 G HA2 -0.241 3.726 3.960 0.011 0.000 0.261 201 G HA3 -0.241 3.726 3.960 0.011 0.000 0.261 201 G C 0.072 174.970 174.900 -0.004 0.000 0.980 201 G CA 0.069 45.174 45.100 0.007 0.000 0.632 201 G HN 0.797 nan 8.290 nan 0.000 0.533 202 V N 1.573 121.478 119.914 -0.015 0.000 2.488 202 V HA 0.278 4.405 4.120 0.011 0.000 0.277 202 V C 0.821 176.892 176.094 -0.038 0.000 1.046 202 V CA -0.177 62.105 62.300 -0.029 0.000 0.986 202 V CB 1.415 33.212 31.823 -0.045 0.000 0.989 202 V HN 0.406 nan 8.190 nan 0.000 0.475 203 E N 5.467 125.649 120.200 -0.030 0.000 2.222 203 E HA 0.055 4.412 4.350 0.011 0.000 0.312 203 E C 0.816 177.388 176.600 -0.047 0.000 1.263 203 E CA -0.312 56.073 56.400 -0.025 0.000 1.356 203 E CB 0.168 29.864 29.700 -0.007 0.000 1.180 203 E HN 0.581 nan 8.360 nan 0.000 0.494 204 M N 0.456 119.988 119.600 -0.113 0.000 2.144 204 M HA -0.157 4.330 4.480 0.011 0.000 0.260 204 M C 2.395 178.645 176.300 -0.084 0.000 1.067 204 M CA 1.843 56.996 55.300 -0.245 0.000 1.095 204 M CB -1.560 30.700 32.600 -0.566 0.000 1.365 204 M HN 0.364 nan 8.290 nan 0.000 0.406 205 T N -2.119 112.452 114.554 0.027 0.000 2.977 205 T HA -0.119 4.238 4.350 0.011 0.000 0.271 205 T C 1.635 176.409 174.700 0.123 0.000 1.105 205 T CA 0.983 63.171 62.100 0.148 0.000 1.116 205 T CB -0.333 68.610 68.868 0.124 0.000 0.878 205 T HN 0.411 nan 8.240 nan 0.000 0.509 206 K N 0.140 120.582 120.400 0.071 0.000 2.486 206 K HA 0.256 4.582 4.320 0.011 0.000 0.194 206 K C 1.982 178.629 176.600 0.078 0.000 1.033 206 K CA 0.422 56.745 56.287 0.060 0.000 1.004 206 K CB -0.186 32.334 32.500 0.033 0.000 0.798 206 K HN 0.406 nan 8.250 nan 0.000 0.495 207 M N 0.913 120.584 119.600 0.119 0.000 2.506 207 M HA 0.055 4.542 4.480 0.011 0.000 0.260 207 M C -0.065 176.330 176.300 0.159 0.000 1.104 207 M CA 0.485 55.872 55.300 0.144 0.000 1.112 207 M CB 0.391 33.112 32.600 0.203 0.000 1.401 207 M HN -0.007 nan 8.290 nan 0.000 0.473 208 L N 2.454 123.783 121.223 0.176 0.000 2.417 208 L HA 0.292 4.639 4.340 0.011 0.000 0.268 208 L C -1.966 174.946 176.870 0.069 0.000 1.158 208 L CA -1.829 53.085 54.840 0.123 0.000 0.819 208 L CB -0.085 42.057 42.059 0.139 0.000 1.112 208 L HN 0.074 nan 8.230 nan 0.000 0.458 209 P HA 0.434 nan 4.420 nan 0.000 0.282 209 P C -1.045 176.259 177.300 0.007 0.000 1.259 209 P CA -0.397 62.712 63.100 0.015 0.000 0.826 209 P CB 1.843 33.538 31.700 -0.007 0.000 1.064 210 I N 1.785 122.341 120.570 -0.024 0.000 2.500 210 I HA 0.288 4.464 4.170 0.011 0.000 0.286 210 I C -2.380 173.697 176.117 -0.067 0.000 1.063 210 I CA -2.582 58.699 61.300 -0.032 0.000 1.062 210 I CB 2.268 40.247 38.000 -0.034 0.000 1.223 210 I HN 0.137 nan 8.210 nan 0.000 0.435 211 P HA 0.033 nan 4.420 nan 0.000 0.274 211 P C -0.520 176.769 177.300 -0.020 0.000 1.264 211 P CA -0.559 62.525 63.100 -0.027 0.000 0.795 211 P CB 0.544 32.228 31.700 -0.026 0.000 1.064 212 K N 1.198 121.593 120.400 -0.008 0.000 2.449 212 K HA 0.330 4.657 4.320 0.011 0.000 0.237 212 K C -0.670 175.923 176.600 -0.012 0.000 1.265 212 K CA 0.224 56.508 56.287 -0.005 0.000 1.193 212 K CB -1.761 30.741 32.500 0.003 0.000 1.515 212 K HN 0.334 nan 8.250 nan 0.000 0.259 213 I N 0.922 121.479 120.570 -0.022 0.000 2.644 213 I HA 0.279 4.455 4.170 0.011 0.000 0.291 213 I C -1.328 174.765 176.117 -0.040 0.000 1.180 213 I CA -0.757 60.525 61.300 -0.030 0.000 1.040 213 I CB 1.597 39.575 38.000 -0.036 0.000 1.255 213 I HN 0.198 nan 8.210 nan 0.000 0.422 214 D N 6.130 126.506 120.400 -0.041 0.000 2.302 214 D HA 0.152 4.799 4.640 0.011 0.000 0.248 214 D C 0.675 176.934 176.300 -0.068 0.000 1.094 214 D CA -0.174 53.797 54.000 -0.048 0.000 0.897 214 D CB 1.111 41.885 40.800 -0.043 0.000 1.200 214 D HN 0.489 nan 8.370 nan 0.000 0.429 215 N N 0.274 118.930 118.700 -0.074 0.000 2.364 215 N HA -0.144 4.603 4.740 0.011 0.000 0.183 215 N C 1.617 177.073 175.510 -0.090 0.000 1.022 215 N CA 0.582 53.578 53.050 -0.090 0.000 0.883 215 N CB -0.074 38.367 38.487 -0.076 0.000 0.965 215 N HN 0.412 nan 8.380 nan 0.000 0.438 216 S N 0.018 115.668 115.700 -0.082 0.000 2.469 216 S HA 0.004 4.480 4.470 0.011 0.000 0.238 216 S C 1.485 176.045 174.600 -0.066 0.000 0.998 216 S CA 0.650 58.803 58.200 -0.077 0.000 0.957 216 S CB 0.037 63.192 63.200 -0.074 0.000 0.764 216 S HN 0.082 nan 8.310 nan 0.000 0.514 217 K N 0.744 121.103 120.400 -0.069 0.000 2.418 217 K HA 0.264 4.591 4.320 0.011 0.000 0.195 217 K C 0.116 176.671 176.600 -0.076 0.000 1.035 217 K CA 0.128 56.379 56.287 -0.059 0.000 1.003 217 K CB -0.059 32.410 32.500 -0.052 0.000 0.793 217 K HN 0.424 nan 8.250 nan 0.000 0.494 218 I N 2.818 123.315 120.570 -0.122 0.000 2.291 218 I HA 0.134 4.311 4.170 0.011 0.000 0.290 218 I C -1.685 174.384 176.117 -0.080 0.000 1.050 218 I CA -2.707 58.479 61.300 -0.190 0.000 1.245 218 I CB 0.872 38.647 38.000 -0.376 0.000 1.405 218 I HN -0.251 nan 8.210 nan 0.000 0.478 219 P HA -0.226 nan 4.420 nan 0.000 0.219 219 P C 1.194 178.495 177.300 0.002 0.000 1.161 219 P CA 1.717 64.824 63.100 0.012 0.000 0.909 219 P CB 0.454 32.187 31.700 0.055 0.000 0.793 220 E N -0.809 119.428 120.200 0.061 0.000 2.077 220 E HA -0.138 4.219 4.350 0.011 0.000 0.193 220 E C 2.132 178.798 176.600 0.110 0.000 0.989 220 E CA 1.582 58.029 56.400 0.078 0.000 0.800 220 E CB -1.137 28.691 29.700 0.213 0.000 0.746 220 E HN 0.190 nan 8.360 nan 0.000 0.452 221 A N 0.870 123.747 122.820 0.095 0.000 1.898 221 A HA -0.187 4.140 4.320 0.011 0.000 0.216 221 A C 2.066 179.687 177.584 0.061 0.000 1.181 221 A CA 1.779 53.891 52.037 0.125 0.000 0.620 221 A CB -0.395 18.604 19.000 -0.001 0.000 0.819 221 A HN 0.098 nan 8.150 nan 0.000 0.442 222 K N 0.694 121.082 120.400 -0.020 0.000 2.063 222 K HA -0.164 4.162 4.320 0.011 0.000 0.208 222 K C 2.027 178.579 176.600 -0.081 0.000 1.048 222 K CA 2.054 58.307 56.287 -0.058 0.000 0.928 222 K CB -0.276 32.187 32.500 -0.062 0.000 0.713 222 K HN 0.410 nan 8.250 nan 0.000 0.442 223 K N -0.633 119.689 120.400 -0.130 0.000 2.026 223 K HA -0.180 4.146 4.320 0.011 0.000 0.208 223 K C 1.878 178.303 176.600 -0.292 0.000 1.048 223 K CA 1.659 57.801 56.287 -0.241 0.000 0.929 223 K CB -0.307 31.975 32.500 -0.362 0.000 0.713 223 K HN 0.197 nan 8.250 nan 0.000 0.439 224 Y N 0.653 120.919 120.300 -0.057 0.000 2.293 224 Y HA -0.092 4.465 4.550 0.011 0.000 0.291 224 Y C 2.346 178.183 175.900 -0.105 0.000 1.137 224 Y CA 1.167 59.201 58.100 -0.110 0.000 1.202 224 Y CB -0.216 38.363 38.460 0.198 0.000 0.990 224 Y HN 0.060 nan 8.280 nan 0.000 0.537 225 M N -0.780 118.880 119.600 0.099 0.000 2.254 225 M HA -0.159 4.328 4.480 0.011 0.000 0.265 225 M C 1.118 177.463 176.300 0.074 0.000 1.066 225 M CA 1.231 56.587 55.300 0.093 0.000 1.123 225 M CB -0.209 32.259 32.600 -0.221 0.000 1.388 225 M HN 0.103 nan 8.290 nan 0.000 0.425 226 D N 0.722 121.101 120.400 -0.036 0.000 2.264 226 D HA -0.031 4.616 4.640 0.011 0.000 0.208 226 D C 1.788 178.054 176.300 -0.056 0.000 0.966 226 D CA 1.004 54.981 54.000 -0.038 0.000 0.864 226 D CB -0.024 40.729 40.800 -0.078 0.000 0.933 226 D HN 0.363 nan 8.370 nan 0.000 0.499 227 L N -0.698 120.426 121.223 -0.166 0.000 2.591 227 L HA 0.168 4.514 4.340 0.011 0.000 0.228 227 L C 1.475 178.280 176.870 -0.110 0.000 1.133 227 L CA 0.360 55.035 54.840 -0.276 0.000 0.880 227 L CB -0.010 41.608 42.059 -0.736 0.000 1.033 227 L HN 0.089 nan 8.230 nan 0.000 0.450 228 G N -0.869 107.977 108.800 0.077 0.000 2.159 228 G HA2 -0.304 3.663 3.960 0.011 0.000 0.256 228 G HA3 -0.304 3.663 3.960 0.011 0.000 0.256 228 G C 0.572 175.664 174.900 0.320 0.000 0.977 228 G CA -0.013 45.197 45.100 0.184 0.000 0.652 228 G HN 0.183 nan 8.290 nan 0.000 0.531 229 F N 1.539 121.642 119.950 0.254 0.000 2.333 229 F HA 0.009 4.543 4.527 0.011 0.000 0.300 229 F C 2.556 178.448 175.800 0.153 0.000 1.083 229 F CA 1.133 59.270 58.000 0.228 0.000 1.395 229 F CB -0.733 38.470 39.000 0.338 0.000 1.056 229 F HN 0.675 nan 8.300 nan 0.000 0.529 230 H N -0.316 118.919 119.070 0.274 0.000 2.547 230 H HA 0.086 4.649 4.556 0.011 0.000 0.272 230 H C 1.544 177.021 175.328 0.247 0.000 0.989 230 H CA 0.640 56.803 56.048 0.191 0.000 1.214 230 H CB -0.534 29.310 29.762 0.137 0.000 1.389 230 H HN 0.261 nan 8.280 nan 0.000 0.577 231 R N 0.461 120.822 120.500 -0.231 0.000 2.254 231 R HA 0.090 4.436 4.340 0.011 0.000 0.195 231 R C -0.199 176.223 176.300 0.203 0.000 0.957 231 R CA -0.151 55.912 56.100 -0.062 0.000 1.024 231 R CB 0.281 30.438 30.300 -0.239 0.000 0.952 231 R HN 0.164 nan 8.270 nan 0.000 0.484 232 N N 1.674 120.396 118.700 0.036 0.000 2.444 232 N HA 0.112 4.859 4.740 0.011 0.000 0.271 232 N C -1.118 174.119 175.510 -0.456 0.000 1.069 232 N CA -0.218 52.686 53.050 -0.244 0.000 0.965 232 N CB 1.667 39.768 38.487 -0.645 0.000 1.092 232 N HN -0.042 nan 8.380 nan 0.000 0.476 233 L N 4.095 125.019 121.223 -0.499 0.000 2.324 233 L HA 0.382 4.729 4.340 0.011 0.000 0.274 233 L C -1.341 175.251 176.870 -0.464 0.000 1.012 233 L CA -0.720 53.723 54.840 -0.662 0.000 0.859 233 L CB -0.010 41.352 42.059 -1.161 0.000 1.224 233 L HN 0.354 nan 8.230 nan 0.000 0.429 234 Y N 3.294 123.447 120.300 -0.244 0.000 2.359 234 Y HA 0.286 4.843 4.550 0.012 0.000 0.330 234 Y C 0.840 176.509 175.900 -0.385 0.000 1.143 234 Y CA -0.065 57.790 58.100 -0.409 0.000 1.318 234 Y CB 0.491 38.467 38.460 -0.806 0.000 1.234 234 Y HN 0.475 nan 8.280 nan 0.000 0.522 235 R N 4.027 124.429 120.500 -0.164 0.000 2.296 235 R HA 0.224 4.571 4.340 0.011 0.000 0.327 235 R C -1.214 175.039 176.300 -0.079 0.000 1.137 235 R CA -0.343 55.724 56.100 -0.055 0.000 1.020 235 R CB -0.439 29.852 30.300 -0.016 0.000 1.110 235 R HN 0.601 nan 8.270 nan 0.000 0.499 236 F N 2.401 122.398 119.950 0.078 0.000 2.651 236 F HA 0.141 4.675 4.527 0.011 0.000 0.369 236 F C 0.557 176.410 175.800 0.088 0.000 1.187 236 F CA 0.355 58.397 58.000 0.069 0.000 1.335 236 F CB 0.255 39.285 39.000 0.050 0.000 1.707 236 F HN 0.297 nan 8.300 nan 0.000 0.637 237 S N 0.159 115.960 115.700 0.169 0.000 2.537 237 S HA 0.426 4.903 4.470 0.011 0.000 0.271 237 S C -2.060 172.550 174.600 0.017 0.000 1.148 237 S CA -1.114 57.146 58.200 0.100 0.000 0.868 237 S CB 1.517 64.775 63.200 0.098 0.000 1.115 237 S HN -0.011 nan 8.310 nan 0.000 0.461 238 P HA 0.093 nan 4.420 nan 0.000 0.215 238 P C 0.463 177.734 177.300 -0.048 0.000 1.157 238 P CA 1.104 64.189 63.100 -0.025 0.000 0.863 238 P CB 0.224 31.906 31.700 -0.029 0.000 0.787 239 E N -2.209 117.938 120.200 -0.088 0.000 2.665 239 E HA 0.135 4.492 4.350 0.011 0.000 0.225 239 E C -0.149 176.352 176.600 -0.165 0.000 0.922 239 E CA 0.158 56.497 56.400 -0.101 0.000 1.242 239 E CB 0.464 30.111 29.700 -0.088 0.000 1.197 239 E HN 0.322 nan 8.360 nan 0.000 0.581 240 D N 0.319 120.549 120.400 -0.284 0.000 2.437 240 D HA 0.190 4.837 4.640 0.011 0.000 0.259 240 D C -0.133 175.899 176.300 -0.447 0.000 1.118 240 D CA -0.546 53.132 54.000 -0.536 0.000 1.017 240 D CB 0.769 40.943 40.800 -1.043 0.000 1.120 240 D HN -0.112 nan 8.370 nan 0.000 0.541 241 Y N -0.573 119.694 120.300 -0.055 0.000 3.125 241 Y HA -0.221 4.336 4.550 0.011 0.000 0.200 241 Y C 1.186 177.051 175.900 -0.058 0.000 1.373 241 Y CA 0.043 58.096 58.100 -0.079 0.000 1.180 241 Y CB -2.403 35.987 38.460 -0.117 0.000 1.381 241 Y HN 0.294 nan 8.280 nan 0.000 0.501 242 R N 0.039 120.558 120.500 0.032 0.000 2.320 242 R HA 0.056 4.403 4.340 0.011 0.000 0.211 242 R C 0.261 176.571 176.300 0.017 0.000 0.931 242 R CA 0.448 56.556 56.100 0.014 0.000 1.071 242 R CB 0.256 30.548 30.300 -0.013 0.000 1.025 242 R HN 0.308 nan 8.270 nan 0.000 0.495 243 D N 0.312 120.728 120.400 0.026 0.000 2.463 243 D HA 0.069 4.716 4.640 0.011 0.000 0.224 243 D C 1.330 177.629 176.300 -0.002 0.000 1.174 243 D CA 0.029 54.034 54.000 0.008 0.000 0.829 243 D CB 0.473 41.274 40.800 0.003 0.000 0.993 243 D HN 0.150 nan 8.370 nan 0.000 0.497 244 L N 0.362 121.592 121.223 0.012 0.000 2.127 244 L HA -0.075 4.272 4.340 0.011 0.000 0.211 244 L C 2.421 179.334 176.870 0.071 0.000 1.089 244 L CA 1.346 56.195 54.840 0.015 0.000 0.757 244 L CB -0.362 41.698 42.059 0.002 0.000 0.899 244 L HN 0.130 nan 8.230 nan 0.000 0.434 245 G N -0.261 108.576 108.800 0.063 0.000 2.559 245 G HA2 -0.136 3.830 3.960 0.011 0.000 0.216 245 G HA3 -0.136 3.830 3.960 0.011 0.000 0.216 245 G C 1.563 176.477 174.900 0.022 0.000 1.126 245 G CA 0.168 45.306 45.100 0.064 0.000 0.778 245 G HN 0.272 nan 8.290 nan 0.000 0.543 246 L N -0.595 120.627 121.223 -0.001 0.000 2.217 246 L HA 0.150 4.497 4.340 0.011 0.000 0.211 246 L C 2.433 179.285 176.870 -0.031 0.000 1.107 246 L CA 0.671 55.494 54.840 -0.028 0.000 0.783 246 L CB -0.122 41.903 42.059 -0.057 0.000 0.919 246 L HN 0.250 nan 8.230 nan 0.000 0.442 247 I N -2.804 117.762 120.570 -0.007 0.000 3.565 247 I HA -0.081 4.096 4.170 0.011 0.000 0.287 247 I C 0.959 177.146 176.117 0.117 0.000 1.193 247 I CA 0.039 61.357 61.300 0.031 0.000 1.402 247 I CB 0.257 38.263 38.000 0.010 0.000 1.284 247 I HN 0.251 nan 8.210 nan 0.000 0.454 248 W N 6.599 127.860 121.300 -0.066 0.000 2.081 248 W HA 0.239 4.906 4.660 0.012 0.000 0.433 248 W C -0.219 176.268 176.519 -0.053 0.000 0.876 248 W CA 0.011 57.320 57.345 -0.060 0.000 1.631 248 W CB 0.065 29.477 29.460 -0.079 0.000 1.757 248 W HN 0.106 nan 8.180 nan 0.000 0.298 249 K N 3.437 123.621 120.400 -0.359 0.000 2.533 249 K HA 0.766 5.093 4.320 0.011 0.000 0.284 249 K C 0.089 176.482 176.600 -0.346 0.000 1.025 249 K CA -0.326 55.757 56.287 -0.339 0.000 0.900 249 K CB 1.269 33.676 32.500 -0.154 0.000 1.519 249 K HN 0.359 nan 8.250 nan 0.000 0.432 250 G N -0.132 108.511 108.800 -0.261 0.000 2.681 250 G HA2 0.131 4.098 3.960 0.011 0.000 0.220 250 G HA3 0.131 4.098 3.960 0.011 0.000 0.220 250 G C -0.405 174.353 174.900 -0.237 0.000 1.353 250 G CA -0.388 44.590 45.100 -0.203 0.000 0.872 250 G HN 1.120 nan 8.290 nan 0.000 0.557 251 A N -0.379 122.345 122.820 -0.161 0.000 2.425 251 A HA 0.709 5.035 4.320 0.011 0.000 0.249 251 A C 0.967 178.466 177.584 -0.141 0.000 1.084 251 A CA 1.352 53.313 52.037 -0.127 0.000 0.781 251 A CB 0.733 19.694 19.000 -0.065 0.000 1.019 251 A HN 2.339 nan 8.150 nan 0.000 0.490 252 S N 2.080 117.725 115.700 -0.091 0.000 2.537 252 S HA 0.418 4.895 4.470 0.011 0.000 0.275 252 S C -1.718 172.910 174.600 0.048 0.000 1.272 252 S CA -1.277 56.913 58.200 -0.016 0.000 1.050 252 S CB 0.666 63.921 63.200 0.091 0.000 0.961 252 S HN 0.436 nan 8.310 nan 0.000 0.496 253 P HA -0.015 nan 4.420 nan 0.000 0.223 253 P C 0.997 178.336 177.300 0.066 0.000 1.151 253 P CA 0.640 63.786 63.100 0.077 0.000 0.787 253 P CB 0.193 31.957 31.700 0.107 0.000 0.788 254 E N 0.265 120.518 120.200 0.089 0.000 2.046 254 E HA -0.132 4.225 4.350 0.011 0.000 0.190 254 E C 0.855 177.460 176.600 0.009 0.000 0.982 254 E CA 1.581 57.999 56.400 0.030 0.000 0.800 254 E CB -0.468 29.219 29.700 -0.021 0.000 0.756 254 E HN 0.484 nan 8.360 nan 0.000 0.449 255 D N -2.722 117.713 120.400 0.059 0.000 2.538 255 D HA 0.176 4.823 4.640 0.011 0.000 0.241 255 D C 1.110 177.436 176.300 0.044 0.000 1.297 255 D CA 0.482 54.508 54.000 0.043 0.000 0.804 255 D CB 0.273 41.106 40.800 0.056 0.000 1.122 255 D HN 0.174 nan 8.370 nan 0.000 0.519 256 G N 0.703 109.526 108.800 0.039 0.000 2.184 256 G HA2 -0.296 3.670 3.960 0.011 0.000 0.264 256 G HA3 -0.296 3.670 3.960 0.011 0.000 0.264 256 G C 0.566 175.464 174.900 -0.003 0.000 0.975 256 G CA 0.814 45.920 45.100 0.011 0.000 0.642 256 G HN 0.876 nan 8.290 nan 0.000 0.536 257 T N -1.524 113.040 114.554 0.016 0.000 2.882 257 T HA 0.548 4.905 4.350 0.011 0.000 0.287 257 T C 0.242 174.898 174.700 -0.073 0.000 1.014 257 T CA 0.191 62.285 62.100 -0.011 0.000 1.049 257 T CB 2.039 70.921 68.868 0.023 0.000 1.001 257 T HN 0.435 nan 8.240 nan 0.000 0.525 258 E N 1.229 121.375 120.200 -0.091 0.000 2.366 258 E HA 0.304 4.661 4.350 0.011 0.000 0.266 258 E C 0.192 176.675 176.600 -0.196 0.000 1.015 258 E CA -0.549 55.764 56.400 -0.145 0.000 0.906 258 E CB 0.044 29.678 29.700 -0.110 0.000 0.979 258 E HN 0.704 nan 8.360 nan 0.000 0.443 259 V N 2.933 122.644 119.914 -0.338 0.000 2.953 259 V HA 0.687 4.814 4.120 0.011 0.000 0.304 259 V C 0.203 176.119 176.094 -0.297 0.000 1.073 259 V CA -0.260 61.791 62.300 -0.415 0.000 1.064 259 V CB 1.152 32.329 31.823 -1.077 0.000 1.047 259 V HN 0.581 nan 8.190 nan 0.000 0.478 260 V N 0.463 120.358 119.914 -0.032 0.000 3.114 260 V HA 0.791 4.918 4.120 0.011 0.000 0.308 260 V C -0.410 175.826 176.094 0.236 0.000 1.168 260 V CA -0.790 61.541 62.300 0.052 0.000 1.015 260 V CB 1.589 33.411 31.823 -0.001 0.000 1.050 260 V HN 0.857 nan 8.190 nan 0.000 0.433 261 V N 2.946 122.953 119.914 0.154 0.000 2.465 261 V HA 0.500 4.627 4.120 0.011 0.000 0.279 261 V C 0.083 176.157 176.094 -0.033 0.000 1.045 261 V CA -0.342 62.007 62.300 0.082 0.000 0.938 261 V CB 1.437 33.307 31.823 0.078 0.000 0.986 261 V HN 0.765 nan 8.190 nan 0.000 0.467 262 V N 3.689 123.522 119.914 -0.135 0.000 2.398 262 V HA 0.295 4.422 4.120 0.011 0.000 0.286 262 V C 0.003 176.064 176.094 -0.056 0.000 1.026 262 V CA -0.661 61.572 62.300 -0.111 0.000 0.868 262 V CB 1.778 33.470 31.823 -0.219 0.000 0.982 262 V HN 0.881 nan 8.190 nan 0.000 0.443 263 D N 3.993 124.378 120.400 -0.024 0.000 2.346 263 D HA 0.473 5.120 4.640 0.011 0.000 0.260 263 D C 0.531 176.812 176.300 -0.031 0.000 1.252 263 D CA 1.863 55.848 54.000 -0.025 0.000 0.895 263 D CB 0.684 41.475 40.800 -0.014 0.000 1.097 263 D HN 1.023 nan 8.370 nan 0.000 0.489 264 G N 4.147 112.903 108.800 -0.072 0.000 2.757 264 G HA2 -0.152 3.815 3.960 0.011 0.000 0.638 264 G HA3 -0.152 3.815 3.960 0.011 0.000 0.638 264 G C -2.768 171.983 174.900 -0.248 0.000 1.344 264 G CA -0.602 44.429 45.100 -0.114 0.000 0.855 264 G HN 0.502 nan 8.290 nan 0.000 0.537 265 P HA 0.412 nan 4.420 nan 0.000 0.276 265 P C -2.234 174.848 177.300 -0.363 0.000 1.252 265 P CA -1.044 61.768 63.100 -0.479 0.000 0.802 265 P CB 0.862 32.513 31.700 -0.081 0.000 1.035 266 P HA 0.153 nan 4.420 nan 0.000 0.277 266 P C 0.768 177.963 177.300 -0.175 0.000 1.271 266 P CA -0.104 62.760 63.100 -0.393 0.000 0.795 266 P CB 0.324 31.632 31.700 -0.655 0.000 1.101 267 T N -1.040 113.462 114.554 -0.088 0.000 2.867 267 T HA 0.095 4.451 4.350 0.011 0.000 0.268 267 T C 1.117 175.792 174.700 -0.042 0.000 1.057 267 T CA 1.385 63.462 62.100 -0.037 0.000 1.136 267 T CB -0.987 67.883 68.868 0.003 0.000 0.874 267 T HN 0.904 nan 8.240 nan 0.000 0.466 268 G N 0.498 109.257 108.800 -0.068 0.000 2.552 268 G HA2 0.110 4.076 3.960 0.011 0.000 0.265 268 G HA3 0.110 4.076 3.960 0.011 0.000 0.265 268 G C 0.099 174.978 174.900 -0.035 0.000 1.234 268 G CA -0.265 44.789 45.100 -0.077 0.000 0.944 268 G HN 0.945 nan 8.290 nan 0.000 0.568 269 G N -0.730 108.050 108.800 -0.033 0.000 2.766 269 G HA2 0.854 4.821 3.960 0.011 0.000 0.288 269 G HA3 0.854 4.821 3.960 0.011 0.000 0.288 269 G C -3.094 171.809 174.900 0.005 0.000 1.408 269 G CA -0.031 45.064 45.100 -0.007 0.000 0.852 269 G HN 0.807 nan 8.290 nan 0.000 0.487 270 P HA 0.310 nan 4.420 nan 0.000 0.274 270 P C 0.641 177.970 177.300 0.048 0.000 1.231 270 P CA -0.134 62.983 63.100 0.028 0.000 0.790 270 P CB 1.419 33.136 31.700 0.028 0.000 0.951 271 V N 0.302 120.244 119.914 0.046 0.000 3.185 271 V HA 0.320 4.447 4.120 0.011 0.000 0.305 271 V C 0.047 176.214 176.094 0.121 0.000 1.090 271 V CA -0.456 61.888 62.300 0.072 0.000 1.107 271 V CB -0.328 31.522 31.823 0.044 0.000 1.061 271 V HN 0.408 nan 8.190 nan 0.000 0.480 272 F N 1.768 121.712 119.950 -0.010 0.000 2.422 272 F HA 0.643 5.178 4.527 0.013 0.000 0.333 272 F C -0.303 175.494 175.800 -0.005 0.000 1.095 272 F CA -0.853 57.142 58.000 -0.009 0.000 1.038 272 F CB 1.384 40.377 39.000 -0.011 0.000 1.156 272 F HN 0.771 nan 8.300 nan 0.000 0.483 273 D N 4.381 124.198 120.400 -0.972 0.000 2.505 273 D HA 0.350 4.996 4.640 0.011 0.000 0.250 273 D C 0.353 175.989 176.300 -1.107 0.000 1.164 273 D CA -0.205 53.355 54.000 -0.734 0.000 0.870 273 D CB 1.913 42.496 40.800 -0.362 0.000 1.160 273 D HN 0.726 nan 8.370 nan 0.000 0.549 274 A N 2.835 125.168 122.820 -0.811 0.000 2.172 274 A HA 0.381 4.708 4.320 0.011 0.000 0.216 274 A C 1.352 178.839 177.584 -0.162 0.000 1.154 274 A CA 1.192 53.002 52.037 -0.379 0.000 0.701 274 A CB -0.788 18.228 19.000 0.026 0.000 0.789 274 A HN 1.017 nan 8.150 nan 0.000 0.465 275 G N -1.433 107.271 108.800 -0.159 0.000 2.693 275 G HA2 -0.252 3.715 3.960 0.011 0.000 0.226 275 G HA3 -0.252 3.715 3.960 0.011 0.000 0.226 275 G C -0.157 174.790 174.900 0.079 0.000 1.354 275 G CA 0.036 45.116 45.100 -0.034 0.000 0.873 275 G HN 1.058 nan 8.290 nan 0.000 0.562 276 H N 0.876 119.940 119.070 -0.009 0.000 2.580 276 H HA 0.494 5.057 4.556 0.013 0.000 0.322 276 H C -1.125 174.195 175.328 -0.013 0.000 1.082 276 H CA 0.002 56.048 56.048 -0.004 0.000 1.383 276 H CB 1.166 30.917 29.762 -0.019 0.000 1.450 276 H HN 0.438 nan 8.280 nan 0.000 0.505 277 D N 4.140 124.470 120.400 -0.117 0.000 2.375 277 D HA 0.182 4.829 4.640 0.011 0.000 0.259 277 D C 0.667 176.781 176.300 -0.310 0.000 1.235 277 D CA -0.194 53.675 54.000 -0.219 0.000 0.924 277 D CB 1.047 41.828 40.800 -0.031 0.000 1.143 277 D HN 0.750 nan 8.370 nan 0.000 0.529 278 A N 3.165 125.604 122.820 -0.634 0.000 1.908 278 A HA -0.077 4.250 4.320 0.011 0.000 0.218 278 A C 2.106 179.587 177.584 -0.172 0.000 1.181 278 A CA 1.901 53.748 52.037 -0.317 0.000 0.627 278 A CB -0.375 18.390 19.000 -0.392 0.000 0.818 278 A HN 0.588 nan 8.150 nan 0.000 0.445 279 A N -0.850 121.831 122.820 -0.232 0.000 2.019 279 A HA -0.115 4.212 4.320 0.011 0.000 0.219 279 A C 1.771 178.926 177.584 -0.715 0.000 1.164 279 A CA 1.619 53.445 52.037 -0.351 0.000 0.644 279 A CB -0.253 18.669 19.000 -0.130 0.000 0.805 279 A HN 0.426 nan 8.150 nan 0.000 0.449 280 E N -1.366 118.578 120.200 -0.427 0.000 2.479 280 E HA 0.145 4.502 4.350 0.011 0.000 0.193 280 E C -0.539 175.967 176.600 -0.157 0.000 1.049 280 E CA -0.265 55.971 56.400 -0.273 0.000 0.870 280 E CB -0.167 29.525 29.700 -0.014 0.000 0.944 280 E HN 0.515 nan 8.360 nan 0.000 0.492 281 F N -0.337 119.741 119.950 0.213 0.000 3.090 281 F HA -0.269 4.264 4.527 0.010 0.000 0.282 281 F C 0.272 176.185 175.800 0.188 0.000 0.923 281 F CA 0.566 58.715 58.000 0.248 0.000 0.977 281 F CB -2.354 36.755 39.000 0.181 0.000 0.954 281 F HN -0.035 nan 8.300 nan 0.000 0.695 282 A N 0.333 123.305 122.820 0.254 0.000 2.335 282 A HA 0.771 5.098 4.320 0.011 0.000 0.304 282 A C -1.279 176.449 177.584 0.239 0.000 1.118 282 A CA -1.222 50.936 52.037 0.201 0.000 0.757 282 A CB 1.540 20.622 19.000 0.136 0.000 1.188 282 A HN -0.049 nan 8.150 nan 0.000 0.460 283 P HA 0.045 nan 4.420 nan 0.000 0.233 283 P C 0.074 177.432 177.300 0.096 0.000 1.167 283 P CA 1.032 64.194 63.100 0.103 0.000 0.770 283 P CB 0.510 32.256 31.700 0.077 0.000 0.837 284 E N -2.320 117.945 120.200 0.108 0.000 2.401 284 E HA 0.217 4.574 4.350 0.011 0.000 0.280 284 E C -0.119 176.668 176.600 0.311 0.000 1.039 284 E CA -0.752 55.741 56.400 0.156 0.000 0.814 284 E CB -0.203 29.504 29.700 0.012 0.000 1.275 284 E HN -0.259 nan 8.360 nan 0.000 0.448 285 F N 2.072 122.197 119.950 0.291 0.000 2.065 285 F HA -0.048 4.486 4.527 0.012 0.000 0.298 285 F C 0.748 176.763 175.800 0.359 0.000 1.112 285 F CA 2.195 60.446 58.000 0.418 0.000 1.212 285 F CB 0.136 39.373 39.000 0.396 0.000 0.975 285 F HN 0.535 nan 8.300 nan 0.000 0.476 286 H N 1.383 120.426 119.070 -0.046 0.000 3.092 286 H HA 0.278 4.840 4.556 0.010 0.000 0.308 286 H C -2.180 172.971 175.328 -0.294 0.000 1.047 286 H CA -2.109 53.786 56.048 -0.254 0.000 1.466 286 H CB 1.456 31.077 29.762 -0.235 0.000 1.597 286 H HN 0.020 nan 8.280 nan 0.000 0.512 287 P HA 0.024 nan 4.420 nan 0.000 0.242 287 P C 1.343 178.185 177.300 -0.762 0.000 1.197 287 P CA 0.514 63.168 63.100 -0.744 0.000 0.765 287 P CB 0.020 30.997 31.700 -1.206 0.000 0.936 288 G N 1.639 110.309 108.800 -0.217 0.000 2.529 288 G HA2 -0.321 3.646 3.960 0.011 0.000 0.219 288 G HA3 -0.321 3.646 3.960 0.011 0.000 0.219 288 G C 1.595 176.491 174.900 -0.007 0.000 1.177 288 G CA 0.932 46.043 45.100 0.018 0.000 0.773 288 G HN 0.368 nan 8.290 nan 0.000 0.573 289 E N -0.005 120.188 120.200 -0.012 0.000 2.077 289 E HA -0.060 4.296 4.350 0.011 0.000 0.193 289 E C 2.599 179.195 176.600 -0.007 0.000 0.989 289 E CA 0.598 56.995 56.400 -0.004 0.000 0.800 289 E CB -0.211 29.484 29.700 -0.008 0.000 0.746 289 E HN 0.476 nan 8.360 nan 0.000 0.452 290 L N 0.080 121.260 121.223 -0.072 0.000 2.083 290 L HA -0.184 4.163 4.340 0.011 0.000 0.209 290 L C 2.422 179.348 176.870 0.095 0.000 1.083 290 L CA 0.869 55.692 54.840 -0.028 0.000 0.752 290 L CB -0.590 41.417 42.059 -0.086 0.000 0.899 290 L HN 0.252 nan 8.230 nan 0.000 0.433 291 Y N 0.388 120.695 120.300 0.011 0.000 2.224 291 Y HA -0.173 4.383 4.550 0.009 0.000 0.289 291 Y C 2.722 178.638 175.900 0.028 0.000 1.146 291 Y CA 0.490 58.597 58.100 0.011 0.000 1.182 291 Y CB -0.574 37.879 38.460 -0.011 0.000 0.983 291 Y HN 0.184 nan 8.280 nan 0.000 0.524 292 E N 0.060 120.371 120.200 0.184 0.000 2.106 292 E HA -0.130 4.227 4.350 0.011 0.000 0.192 292 E C 2.417 179.077 176.600 0.099 0.000 0.984 292 E CA 0.802 57.273 56.400 0.117 0.000 0.806 292 E CB -0.419 29.330 29.700 0.081 0.000 0.750 292 E HN 0.469 nan 8.360 nan 0.000 0.458 293 I N 1.065 121.688 120.570 0.088 0.000 2.226 293 I HA -0.267 3.910 4.170 0.011 0.000 0.245 293 I C 2.465 178.632 176.117 0.084 0.000 1.100 293 I CA 1.078 62.418 61.300 0.068 0.000 1.374 293 I CB -0.343 37.686 38.000 0.049 0.000 1.057 293 I HN 0.000 nan 8.210 nan 0.000 0.413 294 A N 0.945 123.837 122.820 0.121 0.000 1.877 294 A HA -0.235 4.092 4.320 0.011 0.000 0.216 294 A C 2.313 180.029 177.584 0.220 0.000 1.186 294 A CA 1.706 53.831 52.037 0.146 0.000 0.620 294 A CB -0.489 18.621 19.000 0.185 0.000 0.822 294 A HN 0.315 nan 8.150 nan 0.000 0.443 295 K N -0.118 120.402 120.400 0.200 0.000 2.063 295 K HA -0.163 4.164 4.320 0.011 0.000 0.208 295 K C 1.983 178.709 176.600 0.211 0.000 1.048 295 K CA 1.752 58.163 56.287 0.206 0.000 0.928 295 K CB -0.200 32.361 32.500 0.102 0.000 0.713 295 K HN 0.433 nan 8.250 nan 0.000 0.442 296 K N 0.828 121.306 120.400 0.130 0.000 2.283 296 K HA -0.061 4.266 4.320 0.011 0.000 0.202 296 K C 1.990 178.631 176.600 0.069 0.000 1.048 296 K CA 0.755 57.096 56.287 0.089 0.000 0.948 296 K CB -0.074 32.460 32.500 0.057 0.000 0.742 296 K HN 0.123 nan 8.250 nan 0.000 0.458 297 L N -0.268 120.981 121.223 0.043 0.000 2.131 297 L HA -0.183 4.164 4.340 0.011 0.000 0.210 297 L C 1.597 178.389 176.870 -0.129 0.000 1.092 297 L CA 1.263 56.056 54.840 -0.080 0.000 0.759 297 L CB -0.389 41.560 42.059 -0.184 0.000 0.903 297 L HN 0.200 nan 8.230 nan 0.000 0.435 298 Y N -0.203 120.101 120.300 0.007 0.000 2.578 298 Y HA -0.013 4.538 4.550 0.002 0.000 0.297 298 Y C 0.687 176.589 175.900 0.003 0.000 1.176 298 Y CA -0.240 57.862 58.100 0.003 0.000 1.315 298 Y CB -0.185 38.275 38.460 0.000 0.000 1.031 298 Y HN 0.116 nan 8.280 nan 0.000 0.524 299 E N 0.000 120.269 120.200 0.115 0.000 2.725 299 E HA 0.000 4.357 4.350 0.011 0.000 0.291 299 E CA 0.000 56.444 56.400 0.073 0.000 0.976 299 E CB 0.000 29.730 29.700 0.051 0.000 0.812 299 E HN 0.000 nan 8.360 nan 0.000 0.440