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 3evl_1_B DATA FIRST_RESID 4 DATA SEQUENCE GSHPFDQAVV KDPTASYVDV KARRTFLQSG QLDDRLKAAL PKEYDcTTEA DATA SEQUENCE TPNPQQGEMV IPRRYLSGNH GPVNPDYEPV VTLYRDFEKI SATLGNLYVA DATA SEQUENCE TGKPVYATcL LNMLDKWAKA DALLNYDPKS QSWYQVEWSA ATAAFALSTM DATA SEQUENCE MAEPNVDTAQ RERVVKWLNR VARHQTSFPG GDTSCCNNAS YWRGQEATII DATA SEQUENCE GVISKDDELF RWGLGRYVQA MGLINEDGSF VHEMTRHEQS LHYQNYAMLP DATA SEQUENCE LTMIAETASR QGIDLYAYKE NGRDIHSARK FVFAAVKNPD LIKKYASEPQ DATA SEQUENCE DTRAFKPGRG DLNWIEYQRA RFGFADELGF MTVPIFDPRT GGSATLLAYK DATA SEQUENCE PQ 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.951 3.960 -0.016 0.000 0.244 4 G C 0.000 174.850 174.900 -0.083 0.000 0.946 4 G CA 0.000 45.043 45.100 -0.094 0.000 0.502 5 S N -0.731 114.943 115.700 -0.044 0.000 2.593 5 S HA 0.230 4.690 4.470 -0.016 0.000 0.217 5 S C 0.406 175.041 174.600 0.059 0.000 0.966 5 S CA 0.777 58.986 58.200 0.014 0.000 0.914 5 S CB -0.484 62.748 63.200 0.053 0.000 0.776 5 S HN 0.836 nan 8.310 nan 0.000 0.523 6 H N -2.965 116.075 119.070 -0.050 0.000 2.980 6 H HA 0.513 5.060 4.556 -0.016 0.000 0.367 6 H C -2.971 172.268 175.328 -0.149 0.000 1.206 6 H CA -1.870 54.129 56.048 -0.082 0.000 1.126 6 H CB 0.460 30.174 29.762 -0.079 0.000 1.838 6 H HN -0.304 nan 8.280 nan 0.000 0.552 7 P HA -0.036 nan 4.420 nan 0.000 0.228 7 P C -0.273 176.632 177.300 -0.659 0.000 1.151 7 P CA 1.201 64.026 63.100 -0.458 0.000 0.770 7 P CB 0.030 31.333 31.700 -0.661 0.000 0.786 8 F N -2.020 117.896 119.950 -0.056 0.000 2.735 8 F HA 0.198 4.716 4.527 -0.015 0.000 0.304 8 F C 1.356 177.017 175.800 -0.230 0.000 1.119 8 F CA -0.245 57.710 58.000 -0.075 0.000 1.280 8 F CB -0.040 38.965 39.000 0.008 0.000 0.994 8 F HN -0.233 nan 8.300 nan 0.000 0.520 9 D N 0.439 120.551 120.400 -0.481 0.000 2.378 9 D HA -0.058 4.572 4.640 -0.016 0.000 0.227 9 D C 1.570 177.800 176.300 -0.116 0.000 1.012 9 D CA 1.006 54.763 54.000 -0.405 0.000 0.905 9 D CB 0.177 40.681 40.800 -0.493 0.000 0.895 9 D HN 0.398 nan 8.370 nan 0.000 0.532 10 Q N -0.794 118.978 119.800 -0.047 0.000 2.217 10 Q HA 0.311 4.642 4.340 -0.016 0.000 0.217 10 Q C 0.279 176.327 176.000 0.081 0.000 0.844 10 Q CA -0.271 55.539 55.803 0.011 0.000 0.957 10 Q CB 1.116 29.851 28.738 -0.004 0.000 1.127 10 Q HN 0.076 nan 8.270 nan 0.000 0.503 11 A N 1.145 124.042 122.820 0.129 0.000 2.531 11 A HA 0.315 4.626 4.320 -0.016 0.000 0.236 11 A C 0.225 177.980 177.584 0.286 0.000 1.062 11 A CA -0.074 52.097 52.037 0.222 0.000 0.760 11 A CB 0.106 19.242 19.000 0.228 0.000 0.995 11 A HN 0.168 nan 8.150 nan 0.000 0.501 12 V N 0.663 120.736 119.914 0.265 0.000 2.960 12 V HA 0.698 4.808 4.120 -0.016 0.000 0.315 12 V C -0.023 176.082 176.094 0.018 0.000 1.087 12 V CA -1.003 61.400 62.300 0.172 0.000 0.982 12 V CB 1.519 33.390 31.823 0.080 0.000 1.039 12 V HN 0.656 nan 8.190 nan 0.000 0.437 13 V N 4.078 123.894 119.914 -0.163 0.000 2.446 13 V HA 0.218 4.329 4.120 -0.016 0.000 0.276 13 V C 1.332 177.314 176.094 -0.188 0.000 1.030 13 V CA -0.045 62.019 62.300 -0.394 0.000 1.033 13 V CB 0.233 31.837 31.823 -0.366 0.000 0.993 13 V HN 0.979 nan 8.190 nan 0.000 0.477 14 K N 2.439 122.741 120.400 -0.163 0.000 2.166 14 K HA 0.083 4.394 4.320 -0.016 0.000 0.201 14 K C 0.288 176.847 176.600 -0.068 0.000 1.052 14 K CA 0.593 56.835 56.287 -0.074 0.000 0.969 14 K CB 0.318 32.797 32.500 -0.035 0.000 0.761 14 K HN 0.679 nan 8.250 nan 0.000 0.459 15 D N 0.191 120.538 120.400 -0.089 0.000 2.375 15 D HA 0.121 4.751 4.640 -0.016 0.000 0.241 15 D C -2.271 173.988 176.300 -0.067 0.000 1.361 15 D CA -1.943 52.023 54.000 -0.057 0.000 0.995 15 D CB 1.726 42.509 40.800 -0.028 0.000 1.312 15 D HN -0.179 nan 8.370 nan 0.000 0.576 16 P HA -0.035 nan 4.420 nan 0.000 0.234 16 P C 0.966 178.258 177.300 -0.012 0.000 1.167 16 P CA 0.680 63.748 63.100 -0.054 0.000 0.763 16 P CB 0.051 31.725 31.700 -0.043 0.000 0.835 17 T N -4.691 109.862 114.554 -0.001 0.000 3.086 17 T HA 0.350 4.690 4.350 -0.016 0.000 0.250 17 T C 1.738 176.460 174.700 0.037 0.000 1.074 17 T CA 0.434 62.549 62.100 0.025 0.000 0.988 17 T CB -0.482 68.402 68.868 0.028 0.000 0.988 17 T HN -0.048 nan 8.240 nan 0.000 0.530 18 A N 1.029 123.862 122.820 0.023 0.000 2.121 18 A HA 0.391 4.702 4.320 -0.016 0.000 0.218 18 A C 1.445 179.064 177.584 0.059 0.000 1.154 18 A CA 0.866 52.921 52.037 0.030 0.000 0.679 18 A CB -0.947 18.060 19.000 0.012 0.000 0.795 18 A HN 0.822 nan 8.150 nan 0.000 0.458 19 S N -2.778 112.982 115.700 0.100 0.000 3.251 19 S HA -0.297 4.163 4.470 -0.016 0.000 0.633 19 S C 0.645 175.395 174.600 0.250 0.000 2.788 19 S CA 1.525 59.841 58.200 0.193 0.000 3.086 19 S CB -1.517 61.755 63.200 0.120 0.000 0.327 19 S HN 1.640 nan 8.310 nan 0.000 1.718 20 Y N -0.253 120.122 120.300 0.125 0.000 2.481 20 Y HA 0.666 5.207 4.550 -0.016 0.000 0.247 20 Y C 0.326 176.265 175.900 0.065 0.000 1.151 20 Y CA 0.261 58.413 58.100 0.088 0.000 1.238 20 Y CB 0.054 38.557 38.460 0.071 0.000 1.179 20 Y HN 0.730 nan 8.280 nan 0.000 0.524 21 V N -2.946 116.795 119.914 -0.289 0.000 3.159 21 V HA 0.402 4.513 4.120 -0.016 0.000 0.308 21 V C -1.021 175.012 176.094 -0.102 0.000 1.190 21 V CA -1.108 61.080 62.300 -0.187 0.000 1.037 21 V CB 2.086 33.750 31.823 -0.265 0.000 1.060 21 V HN 0.038 nan 8.190 nan 0.000 0.437 22 D N 1.515 121.883 120.400 -0.053 0.000 2.455 22 D HA 0.203 4.834 4.640 -0.016 0.000 0.234 22 D C 1.279 177.562 176.300 -0.029 0.000 1.224 22 D CA 0.375 54.358 54.000 -0.029 0.000 0.999 22 D CB 1.069 41.856 40.800 -0.021 0.000 1.072 22 D HN 0.482 nan 8.370 nan 0.000 0.514 23 V N 4.374 124.273 119.914 -0.026 0.000 2.278 23 V HA -0.275 3.835 4.120 -0.016 0.000 0.251 23 V C 2.593 178.683 176.094 -0.008 0.000 1.062 23 V CA 1.460 63.753 62.300 -0.012 0.000 1.038 23 V CB -0.254 31.592 31.823 0.039 0.000 0.646 23 V HN 0.454 nan 8.190 nan 0.000 0.447 24 K N -0.133 120.268 120.400 0.002 0.000 2.057 24 K HA -0.011 4.300 4.320 -0.016 0.000 0.206 24 K C 2.296 178.899 176.600 0.004 0.000 1.050 24 K CA 1.574 57.860 56.287 -0.001 0.000 0.935 24 K CB -0.796 31.708 32.500 0.006 0.000 0.715 24 K HN 0.480 nan 8.250 nan 0.000 0.439 25 A N 1.113 123.936 122.820 0.004 0.000 1.933 25 A HA -0.187 4.123 4.320 -0.016 0.000 0.218 25 A C 2.220 179.830 177.584 0.042 0.000 1.175 25 A CA 1.835 53.879 52.037 0.011 0.000 0.628 25 A CB -0.352 18.641 19.000 -0.012 0.000 0.814 25 A HN 0.229 nan 8.150 nan 0.000 0.444 26 R N -0.032 120.489 120.500 0.035 0.000 2.092 26 R HA -0.073 4.257 4.340 -0.016 0.000 0.231 26 R C 2.254 178.617 176.300 0.106 0.000 1.119 26 R CA 1.745 57.898 56.100 0.089 0.000 0.970 26 R CB -0.465 29.865 30.300 0.051 0.000 0.864 26 R HN 0.515 nan 8.270 nan 0.000 0.440 27 R N -0.268 120.252 120.500 0.034 0.000 2.091 27 R HA -0.136 4.195 4.340 -0.016 0.000 0.238 27 R C 2.044 178.352 176.300 0.014 0.000 1.136 27 R CA 2.287 58.386 56.100 -0.001 0.000 0.959 27 R CB -0.675 29.596 30.300 -0.048 0.000 0.856 27 R HN 0.473 nan 8.270 nan 0.000 0.437 28 T N -1.898 112.681 114.554 0.041 0.000 2.904 28 T HA -0.140 4.200 4.350 -0.016 0.000 0.267 28 T C 1.728 176.479 174.700 0.086 0.000 1.059 28 T CA 1.049 63.173 62.100 0.041 0.000 1.137 28 T CB -0.450 68.441 68.868 0.038 0.000 0.879 28 T HN 0.403 nan 8.240 nan 0.000 0.467 29 F N 1.605 121.535 119.950 -0.034 0.000 2.102 29 F HA 0.092 4.610 4.527 -0.015 0.000 0.298 29 F C 1.936 177.719 175.800 -0.029 0.000 1.105 29 F CA 1.141 59.121 58.000 -0.034 0.000 1.239 29 F CB -0.136 38.839 39.000 -0.041 0.000 0.991 29 F HN 0.083 nan 8.300 nan 0.000 0.474 30 L N -0.064 121.032 121.223 -0.212 0.000 2.275 30 L HA -0.182 4.148 4.340 -0.016 0.000 0.215 30 L C 2.150 178.880 176.870 -0.234 0.000 1.119 30 L CA 1.083 55.732 54.840 -0.318 0.000 0.790 30 L CB -0.577 41.407 42.059 -0.124 0.000 0.919 30 L HN 0.295 nan 8.230 nan 0.000 0.443 31 Q N -1.238 118.475 119.800 -0.145 0.000 2.376 31 Q HA 0.079 4.410 4.340 -0.016 0.000 0.206 31 Q C 0.495 176.435 176.000 -0.099 0.000 0.921 31 Q CA 0.183 55.927 55.803 -0.099 0.000 0.911 31 Q CB 0.522 29.226 28.738 -0.056 0.000 1.032 31 Q HN 0.249 nan 8.270 nan 0.000 0.510 32 S N 0.865 116.497 115.700 -0.113 0.000 2.921 32 S HA 0.200 4.661 4.470 -0.016 0.000 0.244 32 S C 0.872 175.389 174.600 -0.138 0.000 1.291 32 S CA -0.372 57.784 58.200 -0.072 0.000 1.010 32 S CB 0.739 63.947 63.200 0.014 0.000 1.255 32 S HN 0.498 nan 8.310 nan 0.000 0.492 33 G N 1.864 110.581 108.800 -0.139 0.000 4.161 33 G HA2 -0.286 3.665 3.960 -0.016 0.000 0.216 33 G HA3 -0.286 3.665 3.960 -0.016 0.000 0.216 33 G C 0.776 175.603 174.900 -0.122 0.000 1.087 33 G CA 0.756 45.774 45.100 -0.136 0.000 0.626 33 G HN 0.576 nan 8.290 nan 0.000 0.747 34 Q N -0.269 119.465 119.800 -0.110 0.000 3.247 34 Q HA 0.416 4.747 4.340 -0.016 0.000 0.326 34 Q C -0.281 175.687 176.000 -0.053 0.000 1.402 34 Q CA -0.364 55.423 55.803 -0.028 0.000 0.994 34 Q CB -0.308 28.473 28.738 0.071 0.000 1.647 34 Q HN 0.138 nan 8.270 nan 0.000 0.523 35 L N 2.059 123.217 121.223 -0.108 0.000 2.334 35 L HA 0.364 4.695 4.340 -0.016 0.000 0.277 35 L C 0.231 177.102 176.870 0.001 0.000 1.075 35 L CA -0.301 54.488 54.840 -0.086 0.000 0.804 35 L CB 1.149 43.131 42.059 -0.129 0.000 1.174 35 L HN 0.491 nan 8.230 nan 0.000 0.438 36 D N 0.063 120.502 120.400 0.064 0.000 2.478 36 D HA 0.132 4.763 4.640 -0.016 0.000 0.263 36 D C 0.299 176.627 176.300 0.046 0.000 1.153 36 D CA -0.472 53.571 54.000 0.072 0.000 1.038 36 D CB 0.632 41.511 40.800 0.132 0.000 1.120 36 D HN 0.379 nan 8.370 nan 0.000 0.564 37 D N -0.653 119.763 120.400 0.027 0.000 2.144 37 D HA -0.143 4.488 4.640 -0.016 0.000 0.199 37 D C 1.859 178.150 176.300 -0.016 0.000 0.984 37 D CA 0.939 54.939 54.000 -0.000 0.000 0.834 37 D CB -0.032 40.764 40.800 -0.006 0.000 0.955 37 D HN 0.444 nan 8.370 nan 0.000 0.465 38 R N 0.039 120.526 120.500 -0.023 0.000 2.070 38 R HA -0.139 4.192 4.340 -0.016 0.000 0.233 38 R C 2.192 178.447 176.300 -0.076 0.000 1.137 38 R CA 0.848 56.891 56.100 -0.095 0.000 0.945 38 R CB -0.336 29.829 30.300 -0.225 0.000 0.845 38 R HN 0.055 nan 8.270 nan 0.000 0.430 39 L N 1.510 122.741 121.223 0.013 0.000 2.046 39 L HA -0.142 4.189 4.340 -0.016 0.000 0.208 39 L C 2.136 179.004 176.870 -0.004 0.000 1.077 39 L CA 1.833 56.706 54.840 0.056 0.000 0.747 39 L CB -0.714 41.442 42.059 0.162 0.000 0.896 39 L HN 0.133 nan 8.230 nan 0.000 0.432 40 K N -0.953 119.439 120.400 -0.014 0.000 2.074 40 K HA -0.202 4.109 4.320 -0.016 0.000 0.209 40 K C 1.945 178.522 176.600 -0.038 0.000 1.048 40 K CA 1.544 57.811 56.287 -0.033 0.000 0.926 40 K CB -0.197 32.285 32.500 -0.030 0.000 0.713 40 K HN 0.393 nan 8.250 nan 0.000 0.444 41 A N 0.306 123.102 122.820 -0.041 0.000 2.070 41 A HA -0.049 4.262 4.320 -0.016 0.000 0.220 41 A C 2.061 179.612 177.584 -0.055 0.000 1.159 41 A CA 1.686 53.693 52.037 -0.050 0.000 0.656 41 A CB -0.451 18.515 19.000 -0.057 0.000 0.800 41 A HN 0.443 nan 8.150 nan 0.000 0.453 42 A N -0.701 122.091 122.820 -0.046 0.000 2.178 42 A HA 0.403 4.713 4.320 -0.016 0.000 0.211 42 A C 0.829 178.392 177.584 -0.034 0.000 1.157 42 A CA -0.295 51.720 52.037 -0.036 0.000 0.780 42 A CB -0.320 18.670 19.000 -0.016 0.000 0.828 42 A HN 0.407 nan 8.150 nan 0.000 0.476 43 L N 2.634 123.834 121.223 -0.039 0.000 2.534 43 L HA 0.132 4.463 4.340 -0.016 0.000 0.271 43 L C -1.814 175.022 176.870 -0.057 0.000 1.178 43 L CA -1.192 53.622 54.840 -0.042 0.000 0.907 43 L CB -0.025 42.008 42.059 -0.045 0.000 1.164 43 L HN 0.238 nan 8.230 nan 0.000 0.482 44 P HA 0.129 nan 4.420 nan 0.000 0.274 44 P C -1.156 176.104 177.300 -0.066 0.000 1.231 44 P CA -0.670 62.379 63.100 -0.085 0.000 0.790 44 P CB 0.678 32.329 31.700 -0.082 0.000 0.951 45 K N 1.168 121.530 120.400 -0.062 0.000 2.227 45 K HA 0.298 4.609 4.320 -0.016 0.000 0.280 45 K C -0.036 176.605 176.600 0.069 0.000 1.041 45 K CA -0.637 55.643 56.287 -0.012 0.000 0.905 45 K CB 1.061 33.543 32.500 -0.030 0.000 1.068 45 K HN 0.311 nan 8.250 nan 0.000 0.470 46 E N 2.354 122.613 120.200 0.097 0.000 2.408 46 E HA 0.057 4.397 4.350 -0.016 0.000 0.259 46 E C -0.733 176.064 176.600 0.327 0.000 1.110 46 E CA -0.022 56.501 56.400 0.205 0.000 0.929 46 E CB 0.363 30.189 29.700 0.210 0.000 0.971 46 E HN 0.715 nan 8.360 nan 0.000 0.438 47 Y N -1.750 118.657 120.300 0.178 0.000 2.687 47 Y HA 0.183 4.728 4.550 -0.009 0.000 0.338 47 Y C -1.511 174.493 175.900 0.172 0.000 1.189 47 Y CA -1.452 56.726 58.100 0.131 0.000 1.097 47 Y CB 0.858 39.363 38.460 0.075 0.000 1.342 47 Y HN 0.286 nan 8.280 nan 0.000 0.461 48 D N 2.049 122.476 120.400 0.045 0.000 2.402 48 D HA 0.166 4.796 4.640 -0.016 0.000 0.235 48 D C 0.971 177.186 176.300 -0.142 0.000 1.226 48 D CA -0.169 53.783 54.000 -0.080 0.000 0.918 48 D CB 0.584 41.385 40.800 0.001 0.000 1.043 48 D HN 0.827 nan 8.370 nan 0.000 0.506 49 c N 1.380 119.747 118.600 -0.389 0.000 2.500 49 c HA -0.005 4.555 4.570 -0.016 0.000 0.273 49 c C 2.174 176.242 174.090 -0.037 0.000 1.428 49 c CA 0.558 56.721 56.329 -0.277 0.000 1.766 49 c CB -1.649 40.671 42.510 -0.316 0.000 1.817 49 c HN 0.653 nan 8.230 nan 0.000 0.543 50 T N -0.963 113.556 114.554 -0.058 0.000 3.072 50 T HA -0.058 4.282 4.350 -0.016 0.000 0.266 50 T C 1.328 176.039 174.700 0.018 0.000 1.127 50 T CA 1.790 63.880 62.100 -0.018 0.000 1.107 50 T CB -0.807 68.039 68.868 -0.037 0.000 0.910 50 T HN 0.760 nan 8.240 nan 0.000 0.513 51 T N -1.448 113.130 114.554 0.041 0.000 3.054 51 T HA 0.237 4.577 4.350 -0.016 0.000 0.255 51 T C 0.434 175.183 174.700 0.082 0.000 1.035 51 T CA -0.516 61.617 62.100 0.054 0.000 0.941 51 T CB -0.060 68.838 68.868 0.051 0.000 1.026 51 T HN 0.636 nan 8.240 nan 0.000 0.533 52 E N 1.650 121.922 120.200 0.121 0.000 2.360 52 E HA 0.478 4.819 4.350 -0.016 0.000 0.269 52 E C -0.341 176.324 176.600 0.109 0.000 1.022 52 E CA -0.644 55.842 56.400 0.144 0.000 0.887 52 E CB 0.799 30.648 29.700 0.249 0.000 0.990 52 E HN 0.403 nan 8.360 nan 0.000 0.426 53 A N 3.840 126.715 122.820 0.091 0.000 2.366 53 A HA 0.349 4.660 4.320 -0.016 0.000 0.272 53 A C 0.097 177.742 177.584 0.102 0.000 1.135 53 A CA -0.258 51.829 52.037 0.083 0.000 0.804 53 A CB 0.564 19.602 19.000 0.064 0.000 1.064 53 A HN 0.726 nan 8.150 nan 0.000 0.499 54 T N 0.795 115.422 114.554 0.122 0.000 2.945 54 T HA 0.703 5.044 4.350 -0.016 0.000 0.286 54 T C -2.835 171.984 174.700 0.197 0.000 1.025 54 T CA -2.109 60.088 62.100 0.161 0.000 1.039 54 T CB 1.150 70.127 68.868 0.181 0.000 1.068 54 T HN 0.431 nan 8.240 nan 0.000 0.497 55 P HA 0.180 nan 4.420 nan 0.000 0.265 55 P C -0.554 176.955 177.300 0.348 0.000 1.193 55 P CA -0.287 62.980 63.100 0.280 0.000 0.765 55 P CB 0.283 32.203 31.700 0.368 0.000 0.823 56 N N 3.782 122.544 118.700 0.103 0.000 2.529 56 N HA 0.266 4.996 4.740 -0.016 0.000 0.278 56 N C -2.080 173.184 175.510 -0.409 0.000 1.146 56 N CA -1.540 51.461 53.050 -0.080 0.000 0.980 56 N CB -0.221 38.211 38.487 -0.092 0.000 1.124 56 N HN 0.353 nan 8.380 nan 0.000 0.458 57 P HA 0.064 nan 4.420 nan 0.000 0.274 57 P C -0.568 176.321 177.300 -0.684 0.000 1.246 57 P CA -0.266 61.991 63.100 -1.404 0.000 0.795 57 P CB 0.836 31.599 31.700 -1.562 0.000 1.006 58 Q N 0.751 120.216 119.800 -0.558 0.000 2.289 58 Q HA 0.056 4.387 4.340 -0.016 0.000 0.273 58 Q C 0.277 176.155 176.000 -0.203 0.000 1.029 58 Q CA 0.038 55.684 55.803 -0.261 0.000 0.896 58 Q CB 0.351 29.031 28.738 -0.097 0.000 1.182 58 Q HN 0.308 nan 8.270 nan 0.000 0.385 59 Q N 1.202 120.913 119.800 -0.147 0.000 2.299 59 Q HA 0.382 4.713 4.340 -0.016 0.000 0.246 59 Q C 0.601 176.570 176.000 -0.052 0.000 0.935 59 Q CA 0.634 56.376 55.803 -0.102 0.000 0.887 59 Q CB 1.392 30.077 28.738 -0.089 0.000 1.223 59 Q HN 0.912 nan 8.270 nan 0.000 0.439 60 G N 2.018 110.799 108.800 -0.033 0.000 2.525 60 G HA2 -0.262 3.689 3.960 -0.016 0.000 0.248 60 G HA3 -0.262 3.689 3.960 -0.016 0.000 0.248 60 G C -0.469 174.442 174.900 0.019 0.000 1.238 60 G CA -0.326 44.770 45.100 -0.007 0.000 0.926 60 G HN 0.599 nan 8.290 nan 0.000 0.574 61 E N 0.704 120.923 120.200 0.032 0.000 2.257 61 E HA 0.261 4.602 4.350 -0.016 0.000 0.278 61 E C 0.779 177.433 176.600 0.089 0.000 1.049 61 E CA -0.340 56.098 56.400 0.063 0.000 0.876 61 E CB 0.407 30.138 29.700 0.052 0.000 1.035 61 E HN 0.449 nan 8.360 nan 0.000 0.419 62 M N 4.890 124.574 119.600 0.140 0.000 2.427 62 M HA 0.034 4.504 4.480 -0.016 0.000 0.345 62 M C -1.232 175.147 176.300 0.131 0.000 1.653 62 M CA 0.151 55.543 55.300 0.153 0.000 1.138 62 M CB 0.134 32.838 32.600 0.174 0.000 1.995 62 M HN 0.129 nan 8.290 nan 0.000 0.459 63 V N 7.209 127.192 119.914 0.114 0.000 2.444 63 V HA 0.370 4.481 4.120 -0.016 0.000 0.294 63 V C -0.189 175.969 176.094 0.107 0.000 1.022 63 V CA -0.826 61.533 62.300 0.099 0.000 0.850 63 V CB 1.878 33.750 31.823 0.081 0.000 0.992 63 V HN 0.596 nan 8.190 nan 0.000 0.426 64 I N 7.833 128.460 120.570 0.096 0.000 2.287 64 I HA 0.361 4.522 4.170 -0.016 0.000 0.290 64 I C -2.051 174.153 176.117 0.144 0.000 1.069 64 I CA -2.575 58.797 61.300 0.119 0.000 1.237 64 I CB 0.793 38.853 38.000 0.099 0.000 1.418 64 I HN 0.392 nan 8.210 nan 0.000 0.481 65 P HA 0.314 nan 4.420 nan 0.000 0.275 65 P C -0.112 177.305 177.300 0.195 0.000 1.266 65 P CA -0.666 62.534 63.100 0.166 0.000 0.793 65 P CB 0.622 32.422 31.700 0.167 0.000 1.074 66 R N -0.058 120.484 120.500 0.069 0.000 2.774 66 R HA 0.242 4.573 4.340 -0.016 0.000 0.269 66 R C 1.565 177.635 176.300 -0.383 0.000 1.068 66 R CA 0.115 56.160 56.100 -0.093 0.000 1.180 66 R CB -0.162 30.110 30.300 -0.046 0.000 1.077 66 R HN 0.370 nan 8.270 nan 0.000 0.513 67 R N -0.278 119.781 120.500 -0.735 0.000 2.128 67 R HA 0.031 4.361 4.340 -0.016 0.000 0.211 67 R C 0.432 176.135 176.300 -0.995 0.000 1.067 67 R CA 1.251 56.505 56.100 -1.410 0.000 1.010 67 R CB 0.363 29.684 30.300 -1.631 0.000 0.922 67 R HN 0.738 nan 8.270 nan 0.000 0.457 68 Y N -2.124 118.078 120.300 -0.164 0.000 2.450 68 Y HA 0.219 4.759 4.550 -0.015 0.000 0.279 68 Y C 0.280 176.158 175.900 -0.035 0.000 1.106 68 Y CA -0.541 57.518 58.100 -0.069 0.000 1.143 68 Y CB -0.272 38.158 38.460 -0.050 0.000 1.328 68 Y HN -0.069 nan 8.280 nan 0.000 0.553 69 L N 0.661 121.981 121.223 0.161 0.000 3.737 69 L HA -0.322 4.008 4.340 -0.016 0.000 0.418 69 L C -0.302 176.625 176.870 0.096 0.000 1.216 69 L CA 1.399 56.299 54.840 0.100 0.000 0.915 69 L CB -2.470 39.622 42.059 0.056 0.000 1.834 69 L HN 0.312 nan 8.230 nan 0.000 0.943 70 S N -2.887 112.883 115.700 0.117 0.000 2.560 70 S HA 0.661 5.122 4.470 -0.016 0.000 0.281 70 S C 0.740 175.337 174.600 -0.005 0.000 1.075 70 S CA 0.121 58.349 58.200 0.047 0.000 1.295 70 S CB 1.411 64.634 63.200 0.039 0.000 1.156 70 S HN 1.876 nan 8.310 nan 0.000 0.627 71 G N 1.820 110.608 108.800 -0.020 0.000 2.046 71 G HA2 0.242 4.192 3.960 -0.016 0.000 0.245 71 G HA3 0.242 4.192 3.960 -0.016 0.000 0.245 71 G C -1.294 173.451 174.900 -0.259 0.000 1.723 71 G CA -1.101 43.946 45.100 -0.089 0.000 0.909 71 G HN 0.100 nan 8.290 nan 0.000 0.737 72 N N 2.679 121.359 118.700 -0.034 0.000 2.429 72 N HA 0.332 5.062 4.740 -0.016 0.000 0.298 72 N C 0.348 175.862 175.510 0.006 0.000 1.256 72 N CA 1.072 54.154 53.050 0.053 0.000 1.090 72 N CB -0.210 38.331 38.487 0.090 0.000 1.477 72 N HN 1.109 nan 8.380 nan 0.000 0.491 73 H N 0.371 118.920 119.070 -0.868 0.000 6.325 73 H HA 0.116 4.662 4.556 -0.016 0.000 0.893 73 H C -0.203 174.748 175.328 -0.629 0.000 1.980 73 H CA -0.135 55.556 56.048 -0.595 0.000 1.393 73 H CB -1.228 28.433 29.762 -0.169 0.000 4.719 73 H HN 0.534 nan 8.280 nan 0.000 0.695 74 G N 2.726 111.144 108.800 -0.638 0.000 2.374 74 G HA2 0.118 4.068 3.960 -0.016 0.000 0.067 74 G HA3 0.118 4.068 3.960 -0.016 0.000 0.067 74 G C -2.144 172.682 174.900 -0.123 0.000 1.023 74 G CA 0.125 44.989 45.100 -0.394 0.000 1.131 74 G HN 0.601 nan 8.290 nan 0.000 0.436 75 P HA 0.001 nan 4.420 nan 0.000 0.211 75 P C 0.610 178.027 177.300 0.195 0.000 1.038 75 P CA 2.651 65.785 63.100 0.056 0.000 0.988 75 P CB -0.174 31.559 31.700 0.055 0.000 0.758 76 V N -2.137 118.008 119.914 0.384 0.000 3.222 76 V HA -0.155 3.955 4.120 -0.016 0.000 0.463 76 V C 0.066 176.240 176.094 0.133 0.000 0.682 76 V CA -0.314 62.148 62.300 0.270 0.000 2.001 76 V CB -1.853 30.095 31.823 0.207 0.000 2.466 76 V HN 0.551 nan 8.190 nan 0.000 0.496 77 N N 7.032 125.773 118.700 0.068 0.000 2.440 77 N HA 0.115 4.846 4.740 -0.016 0.000 0.265 77 N C -1.366 174.214 175.510 0.117 0.000 1.239 77 N CA -0.978 52.120 53.050 0.081 0.000 0.909 77 N CB 1.556 40.075 38.487 0.053 0.000 1.066 77 N HN 0.392 nan 8.380 nan 0.000 0.474 78 P HA -0.070 nan 4.420 nan 0.000 0.223 78 P C 0.139 177.490 177.300 0.086 0.000 1.144 78 P CA 0.888 64.039 63.100 0.085 0.000 0.783 78 P CB 0.288 32.025 31.700 0.061 0.000 0.771 79 D N -2.089 118.369 120.400 0.097 0.000 2.149 79 D HA -0.160 4.471 4.640 -0.016 0.000 0.201 79 D C 1.762 178.129 176.300 0.111 0.000 0.972 79 D CA 0.979 55.033 54.000 0.089 0.000 0.835 79 D CB -0.909 39.943 40.800 0.087 0.000 0.966 79 D HN 0.209 nan 8.370 nan 0.000 0.476 80 Y N 1.691 121.997 120.300 0.010 0.000 2.114 80 Y HA -0.253 4.288 4.550 -0.015 0.000 0.284 80 Y C 2.353 178.264 175.900 0.018 0.000 1.143 80 Y CA 2.275 60.377 58.100 0.005 0.000 1.135 80 Y CB -0.081 38.354 38.460 -0.042 0.000 0.980 80 Y HN -0.005 nan 8.280 nan 0.000 0.499 81 E N 0.158 120.363 120.200 0.009 0.000 2.049 81 E HA -0.236 4.104 4.350 -0.016 0.000 0.198 81 E C -0.705 175.835 176.600 -0.100 0.000 1.007 81 E CA 2.020 58.378 56.400 -0.071 0.000 0.809 81 E CB -1.118 28.606 29.700 0.039 0.000 0.749 81 E HN 0.348 nan 8.360 nan 0.000 0.450 82 P HA -0.114 nan 4.420 nan 0.000 0.216 82 P C 1.641 178.913 177.300 -0.047 0.000 1.153 82 P CA 1.317 64.398 63.100 -0.032 0.000 0.844 82 P CB -0.005 31.690 31.700 -0.009 0.000 0.787 83 V N 0.499 120.383 119.914 -0.050 0.000 2.237 83 V HA -0.216 3.894 4.120 -0.016 0.000 0.245 83 V C 2.642 178.747 176.094 0.019 0.000 1.046 83 V CA 2.265 64.557 62.300 -0.013 0.000 1.007 83 V CB -1.901 29.945 31.823 0.039 0.000 0.638 83 V HN 0.017 nan 8.190 nan 0.000 0.445 84 V N -1.288 118.571 119.914 -0.091 0.000 2.282 84 V HA -0.324 3.786 4.120 -0.016 0.000 0.249 84 V C 2.268 178.385 176.094 0.038 0.000 1.057 84 V CA 2.762 65.034 62.300 -0.047 0.000 1.032 84 V CB -1.976 29.608 31.823 -0.398 0.000 0.645 84 V HN 0.539 nan 8.190 nan 0.000 0.447 85 T N 0.922 115.454 114.554 -0.037 0.000 2.680 85 T HA -0.264 4.077 4.350 -0.016 0.000 0.268 85 T C 1.788 176.520 174.700 0.053 0.000 1.033 85 T CA 2.432 64.536 62.100 0.007 0.000 1.152 85 T CB -0.576 68.283 68.868 -0.014 0.000 0.859 85 T HN 0.467 nan 8.240 nan 0.000 0.452 86 L N 0.035 121.269 121.223 0.019 0.000 1.971 86 L HA -0.158 4.173 4.340 -0.016 0.000 0.215 86 L C 2.116 179.028 176.870 0.070 0.000 1.072 86 L CA 1.893 56.721 54.840 -0.021 0.000 0.758 86 L CB -0.754 41.164 42.059 -0.235 0.000 0.889 86 L HN 0.372 nan 8.230 nan 0.000 0.433 87 Y N -0.885 119.554 120.300 0.232 0.000 2.293 87 Y HA -0.157 4.384 4.550 -0.015 0.000 0.291 87 Y C 2.591 178.634 175.900 0.238 0.000 1.137 87 Y CA 0.930 59.195 58.100 0.276 0.000 1.202 87 Y CB -0.247 38.342 38.460 0.216 0.000 0.990 87 Y HN 0.118 nan 8.280 nan 0.000 0.537 88 R N 0.073 120.738 120.500 0.274 0.000 2.115 88 R HA -0.112 4.218 4.340 -0.016 0.000 0.226 88 R C 1.207 177.594 176.300 0.145 0.000 1.100 88 R CA 1.229 57.429 56.100 0.167 0.000 0.980 88 R CB -0.425 29.930 30.300 0.093 0.000 0.875 88 R HN 0.404 nan 8.270 nan 0.000 0.445 89 D N 0.170 120.661 120.400 0.152 0.000 2.137 89 D HA -0.107 4.523 4.640 -0.016 0.000 0.202 89 D C 1.593 177.968 176.300 0.125 0.000 0.970 89 D CA 0.611 54.683 54.000 0.119 0.000 0.837 89 D CB -0.305 40.560 40.800 0.109 0.000 0.981 89 D HN 0.054 nan 8.370 nan 0.000 0.475 90 F N 2.149 122.108 119.950 0.014 0.000 2.091 90 F HA -0.204 4.315 4.527 -0.015 0.000 0.299 90 F C 2.056 177.811 175.800 -0.076 0.000 1.103 90 F CA 1.665 59.600 58.000 -0.107 0.000 1.228 90 F CB -0.035 38.796 39.000 -0.281 0.000 0.984 90 F HN -0.075 nan 8.300 nan 0.000 0.477 91 E N -0.022 120.190 120.200 0.021 0.000 2.106 91 E HA -0.222 4.118 4.350 -0.016 0.000 0.192 91 E C 2.194 178.768 176.600 -0.044 0.000 0.984 91 E CA 1.172 57.542 56.400 -0.051 0.000 0.806 91 E CB -0.267 29.492 29.700 0.099 0.000 0.750 91 E HN 0.410 nan 8.360 nan 0.000 0.458 92 K N 0.913 121.335 120.400 0.036 0.000 2.025 92 K HA -0.151 4.159 4.320 -0.016 0.000 0.207 92 K C 2.067 178.715 176.600 0.080 0.000 1.049 92 K CA 1.035 57.391 56.287 0.115 0.000 0.933 92 K CB 0.065 32.634 32.500 0.115 0.000 0.714 92 K HN 0.014 nan 8.250 nan 0.000 0.438 93 I N 1.473 122.042 120.570 -0.002 0.000 2.179 93 I HA -0.217 3.944 4.170 -0.016 0.000 0.242 93 I C 2.289 178.388 176.117 -0.031 0.000 1.088 93 I CA 1.196 62.496 61.300 -0.001 0.000 1.357 93 I CB -1.490 36.502 38.000 -0.013 0.000 1.051 93 I HN 0.132 nan 8.210 nan 0.000 0.409 94 S N 1.367 116.957 115.700 -0.183 0.000 2.359 94 S HA -0.201 4.260 4.470 -0.016 0.000 0.222 94 S C 2.274 176.863 174.600 -0.019 0.000 1.038 94 S CA 1.712 59.796 58.200 -0.193 0.000 1.051 94 S CB -0.551 62.404 63.200 -0.409 0.000 0.944 94 S HN 0.573 nan 8.310 nan 0.000 0.433 95 A N 1.042 123.878 122.820 0.026 0.000 1.940 95 A HA -0.130 4.181 4.320 -0.016 0.000 0.219 95 A C 2.336 180.056 177.584 0.226 0.000 1.176 95 A CA 2.119 54.225 52.037 0.114 0.000 0.631 95 A CB -1.312 17.710 19.000 0.036 0.000 0.814 95 A HN 0.499 nan 8.150 nan 0.000 0.446 96 T N 0.314 115.011 114.554 0.239 0.000 2.737 96 T HA -0.064 4.276 4.350 -0.016 0.000 0.265 96 T C 1.812 176.573 174.700 0.102 0.000 1.038 96 T CA 1.475 63.684 62.100 0.181 0.000 1.144 96 T CB -0.355 68.573 68.868 0.099 0.000 0.866 96 T HN 0.369 nan 8.240 nan 0.000 0.434 97 L N 0.584 121.866 121.223 0.100 0.000 2.093 97 L HA 0.017 4.348 4.340 -0.016 0.000 0.208 97 L C 2.959 179.901 176.870 0.121 0.000 1.085 97 L CA 1.212 56.102 54.840 0.083 0.000 0.755 97 L CB -0.846 41.281 42.059 0.114 0.000 0.904 97 L HN 0.355 nan 8.230 nan 0.000 0.435 98 G N -0.365 108.519 108.800 0.140 0.000 2.418 98 G HA2 -0.255 3.695 3.960 -0.016 0.000 0.217 98 G HA3 -0.255 3.695 3.960 -0.016 0.000 0.217 98 G C 1.343 176.370 174.900 0.211 0.000 1.158 98 G CA 0.844 46.063 45.100 0.198 0.000 0.771 98 G HN 0.419 nan 8.290 nan 0.000 0.545 99 N N 0.001 118.804 118.700 0.172 0.000 2.120 99 N HA -0.027 4.703 4.740 -0.016 0.000 0.188 99 N C 2.264 177.808 175.510 0.058 0.000 1.024 99 N CA 0.550 53.685 53.050 0.143 0.000 0.852 99 N CB -0.142 38.454 38.487 0.182 0.000 1.003 99 N HN 0.224 nan 8.380 nan 0.000 0.424 100 L N 0.039 121.244 121.223 -0.030 0.000 2.042 100 L HA -0.234 4.096 4.340 -0.016 0.000 0.210 100 L C 2.361 179.204 176.870 -0.046 0.000 1.076 100 L CA 1.308 56.016 54.840 -0.221 0.000 0.749 100 L CB -0.505 41.112 42.059 -0.736 0.000 0.893 100 L HN 0.275 nan 8.230 nan 0.000 0.432 101 Y N -0.143 120.168 120.300 0.018 0.000 2.128 101 Y HA -0.286 4.252 4.550 -0.020 0.000 0.284 101 Y C 2.401 178.353 175.900 0.086 0.000 1.154 101 Y CA 1.895 60.074 58.100 0.132 0.000 1.149 101 Y CB -0.144 38.397 38.460 0.135 0.000 0.976 101 Y HN -0.139 nan 8.280 nan 0.000 0.505 102 V N 0.421 120.359 119.914 0.040 0.000 2.261 102 V HA -0.360 3.751 4.120 -0.016 0.000 0.246 102 V C 2.639 178.671 176.094 -0.103 0.000 1.047 102 V CA 1.983 64.244 62.300 -0.066 0.000 1.015 102 V CB -1.568 30.277 31.823 0.036 0.000 0.642 102 V HN 0.581 nan 8.190 nan 0.000 0.446 103 A N 0.229 123.018 122.820 -0.051 0.000 1.969 103 A HA -0.180 4.131 4.320 -0.016 0.000 0.218 103 A C 2.380 179.927 177.584 -0.060 0.000 1.169 103 A CA 2.467 54.475 52.037 -0.049 0.000 0.635 103 A CB -0.593 18.386 19.000 -0.035 0.000 0.810 103 A HN 0.665 nan 8.150 nan 0.000 0.445 104 T N -6.072 108.447 114.554 -0.058 0.000 3.000 104 T HA 0.411 4.752 4.350 -0.016 0.000 0.248 104 T C 1.534 176.186 174.700 -0.080 0.000 1.034 104 T CA 1.134 63.225 62.100 -0.015 0.000 1.060 104 T CB 0.084 69.025 68.868 0.123 0.000 0.983 104 T HN 1.668 nan 8.240 nan 0.000 0.482 105 G N 1.977 110.629 108.800 -0.246 0.000 2.162 105 G HA2 -0.265 3.686 3.960 -0.016 0.000 0.260 105 G HA3 -0.265 3.686 3.960 -0.016 0.000 0.260 105 G C -0.063 174.760 174.900 -0.129 0.000 0.976 105 G CA 0.269 45.146 45.100 -0.372 0.000 0.655 105 G HN 0.676 nan 8.290 nan 0.000 0.533 106 K N 0.731 121.155 120.400 0.040 0.000 2.316 106 K HA 0.328 4.638 4.320 -0.016 0.000 0.289 106 K C -1.344 175.350 176.600 0.157 0.000 1.070 106 K CA -1.631 54.689 56.287 0.056 0.000 0.928 106 K CB 1.419 33.887 32.500 -0.054 0.000 1.039 106 K HN -0.028 nan 8.250 nan 0.000 0.480 107 P HA -0.229 nan 4.420 nan 0.000 0.217 107 P C 1.373 178.685 177.300 0.021 0.000 1.148 107 P CA 0.623 63.808 63.100 0.141 0.000 0.828 107 P CB 0.217 31.955 31.700 0.064 0.000 0.783 108 V N -1.263 118.581 119.914 -0.117 0.000 2.332 108 V HA -0.286 3.825 4.120 -0.016 0.000 0.248 108 V C 1.914 177.890 176.094 -0.196 0.000 1.055 108 V CA 1.928 64.096 62.300 -0.221 0.000 1.038 108 V CB -1.212 30.382 31.823 -0.381 0.000 0.651 108 V HN 0.018 nan 8.190 nan 0.000 0.450 109 Y N 0.700 121.026 120.300 0.043 0.000 2.333 109 Y HA -0.031 4.518 4.550 -0.001 0.000 0.290 109 Y C 2.460 178.370 175.900 0.017 0.000 1.144 109 Y CA 1.080 59.200 58.100 0.035 0.000 1.228 109 Y CB -1.174 37.352 38.460 0.110 0.000 0.985 109 Y HN 0.345 nan 8.280 nan 0.000 0.542 110 A N -0.798 122.086 122.820 0.107 0.000 1.897 110 A HA -0.128 4.183 4.320 -0.016 0.000 0.215 110 A C 2.337 179.898 177.584 -0.038 0.000 1.181 110 A CA 1.922 53.913 52.037 -0.077 0.000 0.620 110 A CB -1.138 17.699 19.000 -0.271 0.000 0.821 110 A HN 0.350 nan 8.150 nan 0.000 0.443 111 T N -0.711 113.828 114.554 -0.025 0.000 2.759 111 T HA -0.193 4.147 4.350 -0.016 0.000 0.269 111 T C 1.864 176.561 174.700 -0.005 0.000 1.042 111 T CA 1.689 63.776 62.100 -0.020 0.000 1.140 111 T CB -0.609 68.239 68.868 -0.033 0.000 0.864 111 T HN 0.566 nan 8.240 nan 0.000 0.455 112 c N 0.579 119.182 118.600 0.006 0.000 2.440 112 c HA 0.090 4.651 4.570 -0.016 0.000 0.278 112 c C 2.572 176.684 174.090 0.037 0.000 1.295 112 c CA 0.112 56.456 56.329 0.025 0.000 1.738 112 c CB -1.209 41.325 42.510 0.040 0.000 1.987 112 c HN 0.493 nan 8.230 nan 0.000 0.492 113 L N 0.554 121.798 121.223 0.035 0.000 2.027 113 L HA -0.047 4.284 4.340 -0.016 0.000 0.206 113 L C 2.295 179.177 176.870 0.019 0.000 1.074 113 L CA 1.830 56.681 54.840 0.018 0.000 0.745 113 L CB -0.692 41.373 42.059 0.010 0.000 0.898 113 L HN 0.277 nan 8.230 nan 0.000 0.433 114 L N -0.236 120.996 121.223 0.016 0.000 2.127 114 L HA -0.222 4.108 4.340 -0.016 0.000 0.211 114 L C 2.288 179.179 176.870 0.036 0.000 1.089 114 L CA 0.969 55.826 54.840 0.028 0.000 0.757 114 L CB -0.776 41.290 42.059 0.012 0.000 0.899 114 L HN 0.403 nan 8.230 nan 0.000 0.434 115 N N -0.123 118.597 118.700 0.032 0.000 2.084 115 N HA -0.215 4.516 4.740 -0.016 0.000 0.190 115 N C 1.821 177.372 175.510 0.069 0.000 1.030 115 N CA 1.434 54.509 53.050 0.041 0.000 0.849 115 N CB -0.223 38.285 38.487 0.036 0.000 1.012 115 N HN 0.326 nan 8.380 nan 0.000 0.423 116 M N 0.470 120.117 119.600 0.078 0.000 2.099 116 M HA -0.061 4.409 4.480 -0.016 0.000 0.262 116 M C 1.659 178.055 176.300 0.160 0.000 1.067 116 M CA 1.266 56.643 55.300 0.128 0.000 1.124 116 M CB 0.014 32.659 32.600 0.075 0.000 1.353 116 M HN 0.038 nan 8.290 nan 0.000 0.410 117 L N -0.337 120.946 121.223 0.099 0.000 2.141 117 L HA -0.205 4.125 4.340 -0.016 0.000 0.209 117 L C 2.061 178.927 176.870 -0.006 0.000 1.094 117 L CA 1.060 55.974 54.840 0.122 0.000 0.763 117 L CB -1.030 41.146 42.059 0.194 0.000 0.908 117 L HN 0.341 nan 8.230 nan 0.000 0.437 118 D N 0.722 121.131 120.400 0.015 0.000 2.117 118 D HA -0.229 4.402 4.640 -0.016 0.000 0.197 118 D C 2.162 178.416 176.300 -0.078 0.000 0.987 118 D CA 1.268 55.243 54.000 -0.042 0.000 0.829 118 D CB 0.121 40.920 40.800 -0.003 0.000 0.961 118 D HN 0.164 nan 8.370 nan 0.000 0.460 119 K N -0.844 119.572 120.400 0.027 0.000 2.063 119 K HA -0.175 4.135 4.320 -0.016 0.000 0.208 119 K C 2.133 178.716 176.600 -0.028 0.000 1.048 119 K CA 1.332 57.642 56.287 0.038 0.000 0.928 119 K CB -0.349 32.238 32.500 0.145 0.000 0.713 119 K HN 0.150 nan 8.250 nan 0.000 0.442 120 W N 0.621 121.733 121.300 -0.315 0.000 2.381 120 W HA 0.054 4.704 4.660 -0.016 0.000 0.301 120 W C 2.502 178.441 176.519 -0.966 0.000 1.205 120 W CA 1.182 58.229 57.345 -0.497 0.000 1.285 120 W CB -0.790 28.431 29.460 -0.398 0.000 1.133 120 W HN 0.252 nan 8.180 nan 0.000 0.521 121 A N 0.457 122.570 122.820 -1.180 0.000 1.908 121 A HA -0.236 4.075 4.320 -0.016 0.000 0.218 121 A C 1.927 179.151 177.584 -0.600 0.000 1.181 121 A CA 2.059 53.202 52.037 -1.490 0.000 0.627 121 A CB -0.698 17.857 19.000 -0.743 0.000 0.818 121 A HN 0.311 nan 8.150 nan 0.000 0.445 122 K N -0.421 119.773 120.400 -0.343 0.000 2.211 122 K HA 0.039 4.350 4.320 -0.016 0.000 0.203 122 K C 1.834 178.336 176.600 -0.163 0.000 1.050 122 K CA 0.953 57.131 56.287 -0.182 0.000 0.945 122 K CB -0.213 32.215 32.500 -0.121 0.000 0.732 122 K HN 0.432 nan 8.250 nan 0.000 0.451 123 A N 0.933 123.626 122.820 -0.213 0.000 2.238 123 A HA -0.049 4.261 4.320 -0.016 0.000 0.208 123 A C -0.203 177.319 177.584 -0.104 0.000 1.177 123 A CA 0.341 52.276 52.037 -0.170 0.000 0.804 123 A CB -0.011 18.841 19.000 -0.247 0.000 0.823 123 A HN 0.297 nan 8.150 nan 0.000 0.482 124 D N -1.213 119.139 120.400 -0.080 0.000 2.723 124 D HA -0.164 4.466 4.640 -0.016 0.000 0.236 124 D C 0.477 176.906 176.300 0.215 0.000 1.138 124 D CA 1.003 55.065 54.000 0.102 0.000 0.676 124 D CB -1.535 39.312 40.800 0.078 0.000 1.069 124 D HN 0.730 nan 8.370 nan 0.000 0.430 125 A N -0.475 122.477 122.820 0.220 0.000 2.448 125 A HA 0.416 4.726 4.320 -0.016 0.000 0.239 125 A C 1.651 179.563 177.584 0.547 0.000 1.080 125 A CA 0.579 52.798 52.037 0.304 0.000 0.779 125 A CB 0.289 19.425 19.000 0.227 0.000 1.026 125 A HN 0.714 nan 8.150 nan 0.000 0.499 126 L N -1.017 120.438 121.223 0.387 0.000 4.089 126 L HA -0.230 4.101 4.340 -0.016 0.000 0.408 126 L C 0.685 177.759 176.870 0.341 0.000 1.184 126 L CA 0.395 55.412 54.840 0.295 0.000 0.947 126 L CB -1.915 40.296 42.059 0.253 0.000 2.066 126 L HN 0.746 nan 8.230 nan 0.000 0.851 127 L N -1.391 120.050 121.223 0.364 0.000 2.730 127 L HA 0.226 4.556 4.340 -0.016 0.000 0.236 127 L C 1.078 178.016 176.870 0.113 0.000 1.061 127 L CA 0.476 55.456 54.840 0.234 0.000 0.898 127 L CB 0.449 42.545 42.059 0.062 0.000 1.270 127 L HN 0.359 nan 8.230 nan 0.000 0.500 128 N N 0.287 119.111 118.700 0.207 0.000 2.511 128 N HA 0.344 5.074 4.740 -0.016 0.000 0.249 128 N C -1.598 174.044 175.510 0.220 0.000 0.971 128 N CA -0.258 52.830 53.050 0.064 0.000 0.938 128 N CB 0.877 39.385 38.487 0.034 0.000 1.131 128 N HN 0.071 nan 8.380 nan 0.000 0.505 129 Y N -0.028 120.321 120.300 0.082 0.000 2.677 129 Y HA 0.324 4.865 4.550 -0.016 0.000 0.334 129 Y C -1.577 174.334 175.900 0.018 0.000 1.196 129 Y CA -1.465 56.667 58.100 0.054 0.000 1.059 129 Y CB 0.392 38.890 38.460 0.063 0.000 1.315 129 Y HN 0.183 nan 8.280 nan 0.000 0.455 130 D N 3.289 123.755 120.400 0.111 0.000 2.295 130 D HA 0.324 4.955 4.640 -0.016 0.000 0.248 130 D C -1.728 174.533 176.300 -0.065 0.000 1.154 130 D CA -2.717 51.251 54.000 -0.052 0.000 0.857 130 D CB 1.601 42.378 40.800 -0.038 0.000 1.117 130 D HN 0.346 nan 8.370 nan 0.000 0.468 131 P HA -0.153 nan 4.420 nan 0.000 0.221 131 P C 0.119 177.025 177.300 -0.655 0.000 1.145 131 P CA 0.973 63.581 63.100 -0.819 0.000 0.795 131 P CB 0.218 30.902 31.700 -1.692 0.000 0.775 132 K N 0.188 120.353 120.400 -0.392 0.000 2.596 132 K HA 0.151 4.462 4.320 -0.016 0.000 0.211 132 K C 0.814 177.359 176.600 -0.092 0.000 1.046 132 K CA -0.159 55.971 56.287 -0.261 0.000 1.202 132 K CB -0.154 32.224 32.500 -0.203 0.000 0.925 132 K HN 0.233 nan 8.250 nan 0.000 0.486 133 S N -1.936 113.747 115.700 -0.028 0.000 2.704 133 S HA 0.222 4.682 4.470 -0.016 0.000 0.296 133 S C 0.855 175.541 174.600 0.144 0.000 1.138 133 S CA -0.802 57.436 58.200 0.063 0.000 0.875 133 S CB 1.535 64.771 63.200 0.060 0.000 1.151 133 S HN -0.057 nan 8.310 nan 0.000 0.500 134 Q N 1.291 121.182 119.800 0.152 0.000 2.152 134 Q HA -0.069 4.262 4.340 -0.016 0.000 0.206 134 Q C 2.035 178.098 176.000 0.105 0.000 0.985 134 Q CA 2.419 58.337 55.803 0.192 0.000 0.863 134 Q CB -1.166 27.655 28.738 0.139 0.000 0.904 134 Q HN 0.774 nan 8.270 nan 0.000 0.422 135 S N -0.644 115.069 115.700 0.022 0.000 2.402 135 S HA -0.180 4.281 4.470 -0.016 0.000 0.233 135 S C 1.167 175.589 174.600 -0.297 0.000 1.030 135 S CA 1.064 59.176 58.200 -0.146 0.000 1.003 135 S CB -0.574 62.575 63.200 -0.086 0.000 0.813 135 S HN 0.585 nan 8.310 nan 0.000 0.477 136 W N 1.555 122.622 121.300 -0.388 0.000 2.342 136 W HA -0.144 4.507 4.660 -0.015 0.000 0.297 136 W C 1.577 177.715 176.519 -0.635 0.000 1.213 136 W CA 0.844 57.874 57.345 -0.524 0.000 1.251 136 W CB -0.755 28.413 29.460 -0.487 0.000 1.136 136 W HN 0.386 nan 8.180 nan 0.000 0.526 137 Y N -0.547 119.485 120.300 -0.445 0.000 2.337 137 Y HA -0.170 4.371 4.550 -0.016 0.000 0.293 137 Y C 2.519 177.726 175.900 -1.156 0.000 1.123 137 Y CA 1.637 59.153 58.100 -0.973 0.000 1.201 137 Y CB -1.141 36.726 38.460 -0.988 0.000 1.011 137 Y HN -0.058 nan 8.280 nan 0.000 0.545 138 Q N 0.449 119.961 119.800 -0.481 0.000 2.167 138 Q HA -0.111 4.219 4.340 -0.016 0.000 0.202 138 Q C 2.099 177.923 176.000 -0.294 0.000 0.970 138 Q CA 1.538 57.187 55.803 -0.257 0.000 0.855 138 Q CB -0.467 28.088 28.738 -0.306 0.000 0.911 138 Q HN 0.336 nan 8.270 nan 0.000 0.438 139 V N 1.658 121.309 119.914 -0.439 0.000 2.307 139 V HA -0.253 3.857 4.120 -0.016 0.000 0.245 139 V C 2.310 178.236 176.094 -0.281 0.000 1.045 139 V CA 2.211 64.306 62.300 -0.341 0.000 1.024 139 V CB -0.938 30.619 31.823 -0.444 0.000 0.651 139 V HN 0.660 nan 8.190 nan 0.000 0.449 140 E N -0.735 119.190 120.200 -0.459 0.000 2.204 140 E HA -0.264 4.077 4.350 -0.016 0.000 0.195 140 E C 2.063 178.595 176.600 -0.113 0.000 0.990 140 E CA 1.707 57.901 56.400 -0.344 0.000 0.821 140 E CB -0.301 29.101 29.700 -0.496 0.000 0.750 140 E HN 0.684 nan 8.360 nan 0.000 0.477 141 W N 1.541 122.768 121.300 -0.121 0.000 2.407 141 W HA 0.075 4.725 4.660 -0.016 0.000 0.305 141 W C 2.614 179.140 176.519 0.011 0.000 1.196 141 W CA 0.937 58.234 57.345 -0.080 0.000 1.311 141 W CB -0.950 28.419 29.460 -0.152 0.000 1.135 141 W HN 0.113 nan 8.180 nan 0.000 0.514 142 S N 0.413 116.277 115.700 0.274 0.000 2.387 142 S HA -0.016 4.445 4.470 -0.016 0.000 0.226 142 S C 2.071 176.821 174.600 0.251 0.000 1.026 142 S CA 1.260 59.654 58.200 0.323 0.000 0.972 142 S CB -0.594 62.830 63.200 0.372 0.000 0.814 142 S HN 0.173 nan 8.310 nan 0.000 0.477 143 A N 1.946 124.822 122.820 0.093 0.000 1.858 143 A HA 0.111 4.421 4.320 -0.016 0.000 0.216 143 A C 2.392 179.951 177.584 -0.042 0.000 1.190 143 A CA 1.702 53.728 52.037 -0.019 0.000 0.617 143 A CB -1.236 17.682 19.000 -0.136 0.000 0.827 143 A HN 0.505 nan 8.150 nan 0.000 0.443 144 A N -1.054 121.745 122.820 -0.036 0.000 1.908 144 A HA -0.117 4.193 4.320 -0.016 0.000 0.218 144 A C 2.306 179.839 177.584 -0.086 0.000 1.181 144 A CA 2.415 54.360 52.037 -0.153 0.000 0.627 144 A CB -1.378 17.614 19.000 -0.014 0.000 0.818 144 A HN 0.441 nan 8.150 nan 0.000 0.445 145 T N 0.236 114.860 114.554 0.115 0.000 2.684 145 T HA -0.077 4.264 4.350 -0.016 0.000 0.267 145 T C 2.223 176.966 174.700 0.071 0.000 1.036 145 T CA 1.821 64.014 62.100 0.155 0.000 1.148 145 T CB -0.475 68.465 68.868 0.120 0.000 0.863 145 T HN 0.622 nan 8.240 nan 0.000 0.436 146 A N 1.298 124.135 122.820 0.028 0.000 1.898 146 A HA 0.189 4.499 4.320 -0.016 0.000 0.216 146 A C 2.641 180.234 177.584 0.014 0.000 1.181 146 A CA 1.818 53.851 52.037 -0.007 0.000 0.620 146 A CB -1.095 17.967 19.000 0.104 0.000 0.819 146 A HN 0.507 nan 8.150 nan 0.000 0.442 147 A N -1.012 121.777 122.820 -0.052 0.000 1.902 147 A HA -0.003 4.307 4.320 -0.016 0.000 0.217 147 A C 1.913 179.454 177.584 -0.071 0.000 1.181 147 A CA 1.575 53.548 52.037 -0.108 0.000 0.623 147 A CB -0.756 18.098 19.000 -0.244 0.000 0.818 147 A HN 0.431 nan 8.150 nan 0.000 0.443 148 F N 0.276 120.204 119.950 -0.036 0.000 2.126 148 F HA -0.122 4.395 4.527 -0.017 0.000 0.299 148 F C 2.810 178.677 175.800 0.112 0.000 1.096 148 F CA 0.755 58.711 58.000 -0.073 0.000 1.255 148 F CB -0.905 37.895 39.000 -0.332 0.000 0.997 148 F HN 0.267 nan 8.300 nan 0.000 0.479 149 A N -0.155 122.818 122.820 0.255 0.000 1.858 149 A HA -0.172 4.139 4.320 -0.016 0.000 0.216 149 A C 2.149 179.826 177.584 0.156 0.000 1.190 149 A CA 1.580 53.740 52.037 0.205 0.000 0.617 149 A CB -1.221 17.841 19.000 0.104 0.000 0.827 149 A HN 0.309 nan 8.150 nan 0.000 0.443 150 L N 0.979 122.261 121.223 0.099 0.000 2.079 150 L HA -0.155 4.176 4.340 -0.016 0.000 0.210 150 L C 2.751 179.670 176.870 0.081 0.000 1.081 150 L CA 2.623 57.500 54.840 0.060 0.000 0.752 150 L CB -0.743 41.351 42.059 0.058 0.000 0.896 150 L HN 0.553 nan 8.230 nan 0.000 0.433 151 S N -1.858 113.928 115.700 0.142 0.000 2.440 151 S HA -0.203 4.258 4.470 -0.016 0.000 0.238 151 S C 1.864 176.574 174.600 0.183 0.000 1.010 151 S CA 1.575 59.877 58.200 0.170 0.000 0.972 151 S CB -1.160 62.194 63.200 0.258 0.000 0.774 151 S HN 0.690 nan 8.310 nan 0.000 0.501 152 T N -0.248 114.431 114.554 0.207 0.000 3.088 152 T HA 0.228 4.568 4.350 -0.016 0.000 0.259 152 T C 1.367 176.166 174.700 0.164 0.000 1.122 152 T CA 0.525 62.750 62.100 0.209 0.000 1.095 152 T CB -0.482 68.557 68.868 0.285 0.000 0.930 152 T HN 0.687 nan 8.240 nan 0.000 0.508 153 M N -1.126 118.461 119.600 -0.022 0.000 2.496 153 M HA 0.503 4.974 4.480 -0.016 0.000 0.330 153 M C 1.055 177.311 176.300 -0.074 0.000 1.133 153 M CA -0.425 54.742 55.300 -0.222 0.000 0.964 153 M CB 0.138 32.391 32.600 -0.579 0.000 1.401 153 M HN -0.074 nan 8.290 nan 0.000 0.520 154 M N 1.310 120.915 119.600 0.009 0.000 2.446 154 M HA 0.040 4.511 4.480 -0.016 0.000 0.263 154 M C 1.884 178.199 176.300 0.024 0.000 1.066 154 M CA 1.175 56.485 55.300 0.017 0.000 1.087 154 M CB -0.855 31.765 32.600 0.033 0.000 1.406 154 M HN 0.560 nan 8.290 nan 0.000 0.459 155 A N -0.952 121.896 122.820 0.047 0.000 2.303 155 A HA 0.087 4.397 4.320 -0.016 0.000 0.217 155 A C 0.727 178.349 177.584 0.063 0.000 1.205 155 A CA -0.118 51.952 52.037 0.055 0.000 0.875 155 A CB -0.177 18.864 19.000 0.069 0.000 0.910 155 A HN 0.297 nan 8.150 nan 0.000 0.501 156 E N 1.902 122.138 120.200 0.061 0.000 2.328 156 E HA 0.116 4.457 4.350 -0.016 0.000 0.265 156 E C -1.533 175.090 176.600 0.038 0.000 1.057 156 E CA -1.909 54.535 56.400 0.073 0.000 0.916 156 E CB 0.786 30.496 29.700 0.017 0.000 0.993 156 E HN 0.271 nan 8.360 nan 0.000 0.446 157 P HA 0.007 nan 4.420 nan 0.000 0.240 157 P C -0.609 176.705 177.300 0.024 0.000 1.190 157 P CA 0.404 63.522 63.100 0.029 0.000 0.781 157 P CB 0.294 32.013 31.700 0.030 0.000 0.931 158 N N 0.573 119.292 118.700 0.031 0.000 3.131 158 N HA 0.233 4.963 4.740 -0.016 0.000 0.312 158 N C -0.350 175.167 175.510 0.011 0.000 1.433 158 N CA -0.398 52.666 53.050 0.022 0.000 1.141 158 N CB 0.452 38.957 38.487 0.029 0.000 1.431 158 N HN 0.027 nan 8.380 nan 0.000 0.523 159 V N -3.350 116.566 119.914 0.003 0.000 3.159 159 V HA 0.460 4.570 4.120 -0.016 0.000 0.308 159 V C -0.621 175.472 176.094 -0.002 0.000 1.190 159 V CA -1.221 61.075 62.300 -0.007 0.000 1.037 159 V CB 1.996 33.806 31.823 -0.022 0.000 1.060 159 V HN -0.017 nan 8.190 nan 0.000 0.437 160 D N 2.193 122.592 120.400 -0.002 0.000 2.349 160 D HA 0.154 4.785 4.640 -0.016 0.000 0.266 160 D C 1.502 177.806 176.300 0.006 0.000 1.293 160 D CA 0.891 54.893 54.000 0.003 0.000 0.926 160 D CB 1.584 42.386 40.800 0.004 0.000 1.090 160 D HN 0.954 nan 8.370 nan 0.000 0.502 161 T N 1.478 116.037 114.554 0.008 0.000 2.904 161 T HA -0.035 4.306 4.350 -0.016 0.000 0.267 161 T C 1.865 176.575 174.700 0.016 0.000 1.059 161 T CA 0.753 62.860 62.100 0.011 0.000 1.137 161 T CB -0.074 68.800 68.868 0.011 0.000 0.879 161 T HN 0.315 nan 8.240 nan 0.000 0.467 162 A N 1.468 124.297 122.820 0.015 0.000 1.902 162 A HA -0.116 4.194 4.320 -0.016 0.000 0.217 162 A C 2.458 180.056 177.584 0.024 0.000 1.181 162 A CA 1.717 53.765 52.037 0.018 0.000 0.623 162 A CB -0.930 18.079 19.000 0.014 0.000 0.818 162 A HN 0.601 nan 8.150 nan 0.000 0.443 163 Q N -0.562 119.251 119.800 0.021 0.000 2.020 163 Q HA -0.242 4.089 4.340 -0.016 0.000 0.202 163 Q C 2.368 178.391 176.000 0.039 0.000 0.982 163 Q CA 1.928 57.746 55.803 0.025 0.000 0.838 163 Q CB -0.179 28.570 28.738 0.017 0.000 0.899 163 Q HN 0.671 nan 8.270 nan 0.000 0.423 164 R N 0.418 120.938 120.500 0.033 0.000 2.083 164 R HA -0.225 4.106 4.340 -0.016 0.000 0.237 164 R C 2.163 178.498 176.300 0.058 0.000 1.137 164 R CA 1.994 58.120 56.100 0.042 0.000 0.951 164 R CB -0.252 30.062 30.300 0.022 0.000 0.851 164 R HN 0.374 nan 8.270 nan 0.000 0.434 165 E N 0.117 120.344 120.200 0.046 0.000 2.118 165 E HA -0.275 4.065 4.350 -0.016 0.000 0.195 165 E C 2.122 178.765 176.600 0.071 0.000 0.992 165 E CA 1.435 57.865 56.400 0.050 0.000 0.804 165 E CB -0.050 29.672 29.700 0.036 0.000 0.741 165 E HN 0.326 nan 8.360 nan 0.000 0.458 166 R N -0.041 120.502 120.500 0.072 0.000 2.092 166 R HA -0.082 4.249 4.340 -0.016 0.000 0.231 166 R C 2.159 178.553 176.300 0.157 0.000 1.119 166 R CA 1.220 57.376 56.100 0.092 0.000 0.970 166 R CB -0.091 30.244 30.300 0.059 0.000 0.864 166 R HN 0.085 nan 8.270 nan 0.000 0.440 167 V N 0.349 120.359 119.914 0.160 0.000 2.427 167 V HA -0.177 3.933 4.120 -0.016 0.000 0.248 167 V C 2.293 178.571 176.094 0.307 0.000 1.051 167 V CA 1.402 63.870 62.300 0.280 0.000 1.048 167 V CB 0.068 32.025 31.823 0.223 0.000 0.666 167 V HN 0.208 nan 8.190 nan 0.000 0.456 168 V N -0.019 119.999 119.914 0.173 0.000 2.343 168 V HA -0.271 3.840 4.120 -0.016 0.000 0.247 168 V C 2.465 178.624 176.094 0.107 0.000 1.051 168 V CA 1.949 64.318 62.300 0.115 0.000 1.036 168 V CB -0.717 31.147 31.823 0.067 0.000 0.654 168 V HN 0.552 nan 8.190 nan 0.000 0.451 169 K N -1.113 119.364 120.400 0.127 0.000 2.057 169 K HA -0.258 4.053 4.320 -0.016 0.000 0.207 169 K C 1.976 178.672 176.600 0.159 0.000 1.049 169 K CA 1.975 58.330 56.287 0.113 0.000 0.931 169 K CB -0.394 32.170 32.500 0.106 0.000 0.714 169 K HN 0.652 nan 8.250 nan 0.000 0.440 170 W N 2.255 123.580 121.300 0.042 0.000 2.335 170 W HA -0.164 4.486 4.660 -0.016 0.000 0.311 170 W C 1.557 178.112 176.519 0.060 0.000 1.213 170 W CA 1.195 58.573 57.345 0.055 0.000 1.274 170 W CB -0.431 29.076 29.460 0.078 0.000 1.148 170 W HN -0.087 nan 8.180 nan 0.000 0.498 171 L N 0.725 121.823 121.223 -0.209 0.000 2.083 171 L HA -0.235 4.096 4.340 -0.016 0.000 0.209 171 L C 2.355 179.074 176.870 -0.252 0.000 1.083 171 L CA 1.953 56.539 54.840 -0.424 0.000 0.752 171 L CB -1.082 40.849 42.059 -0.213 0.000 0.899 171 L HN 0.181 nan 8.230 nan 0.000 0.433 172 N N 0.216 118.846 118.700 -0.116 0.000 2.120 172 N HA -0.187 4.544 4.740 -0.016 0.000 0.188 172 N C 1.997 177.455 175.510 -0.086 0.000 1.024 172 N CA 1.172 54.174 53.050 -0.080 0.000 0.852 172 N CB 0.069 38.539 38.487 -0.028 0.000 1.003 172 N HN 0.098 nan 8.380 nan 0.000 0.424 173 R N -0.237 120.220 120.500 -0.071 0.000 2.096 173 R HA -0.058 4.273 4.340 -0.016 0.000 0.235 173 R C 2.082 178.344 176.300 -0.063 0.000 1.127 173 R CA 1.164 57.238 56.100 -0.043 0.000 0.968 173 R CB -0.430 29.876 30.300 0.009 0.000 0.861 173 R HN 0.134 nan 8.270 nan 0.000 0.440 174 V N 0.997 120.799 119.914 -0.187 0.000 2.255 174 V HA -0.292 3.819 4.120 -0.016 0.000 0.247 174 V C 2.447 178.502 176.094 -0.065 0.000 1.051 174 V CA 2.134 64.338 62.300 -0.160 0.000 1.018 174 V CB -0.715 30.855 31.823 -0.421 0.000 0.641 174 V HN 0.433 nan 8.190 nan 0.000 0.445 175 A N -0.549 122.192 122.820 -0.133 0.000 1.873 175 A HA -0.222 4.089 4.320 -0.016 0.000 0.215 175 A C 2.369 179.871 177.584 -0.136 0.000 1.186 175 A CA 1.850 53.807 52.037 -0.133 0.000 0.616 175 A CB -0.569 18.344 19.000 -0.144 0.000 0.823 175 A HN 0.457 nan 8.150 nan 0.000 0.442 176 R N -1.717 118.716 120.500 -0.112 0.000 2.103 176 R HA -0.216 4.115 4.340 -0.016 0.000 0.242 176 R C 2.242 178.468 176.300 -0.124 0.000 1.142 176 R CA 1.943 57.964 56.100 -0.132 0.000 0.960 176 R CB -0.442 29.808 30.300 -0.083 0.000 0.858 176 R HN 0.834 nan 8.270 nan 0.000 0.439 177 H N 0.078 119.070 119.070 -0.129 0.000 2.326 177 H HA -0.053 4.494 4.556 -0.016 0.000 0.301 177 H C 2.149 177.449 175.328 -0.046 0.000 1.081 177 H CA 1.608 57.580 56.048 -0.126 0.000 1.334 177 H CB 0.033 29.776 29.762 -0.031 0.000 1.385 177 H HN 0.057 nan 8.280 nan 0.000 0.504 178 Q N -0.157 119.708 119.800 0.108 0.000 2.096 178 Q HA -0.134 4.197 4.340 -0.016 0.000 0.204 178 Q C 1.852 177.989 176.000 0.228 0.000 0.982 178 Q CA 2.228 58.211 55.803 0.300 0.000 0.850 178 Q CB -0.212 28.608 28.738 0.137 0.000 0.901 178 Q HN 0.710 nan 8.270 nan 0.000 0.422 179 T N -2.623 111.848 114.554 -0.139 0.000 3.107 179 T HA 0.047 4.388 4.350 -0.016 0.000 0.249 179 T C 1.595 176.091 174.700 -0.341 0.000 1.096 179 T CA 0.663 62.550 62.100 -0.356 0.000 1.012 179 T CB -0.019 68.216 68.868 -1.054 0.000 0.977 179 T HN 0.224 nan 8.240 nan 0.000 0.527 180 S N 0.268 115.749 115.700 -0.366 0.000 2.561 180 S HA 0.224 4.685 4.470 -0.016 0.000 0.225 180 S C 0.087 174.452 174.600 -0.392 0.000 0.977 180 S CA -0.652 57.300 58.200 -0.414 0.000 0.926 180 S CB -0.907 61.995 63.200 -0.497 0.000 0.769 180 S HN 0.500 nan 8.310 nan 0.000 0.533 181 F N 3.022 122.890 119.950 -0.137 0.000 2.411 181 F HA 0.398 4.915 4.527 -0.016 0.000 0.355 181 F C -0.846 174.929 175.800 -0.041 0.000 1.117 181 F CA -2.330 55.579 58.000 -0.151 0.000 1.139 181 F CB 0.740 39.554 39.000 -0.309 0.000 1.120 181 F HN -0.030 nan 8.300 nan 0.000 0.493 182 P HA -0.087 nan 4.420 nan 0.000 0.216 182 P C 0.553 177.945 177.300 0.152 0.000 1.167 182 P CA 1.677 64.854 63.100 0.128 0.000 0.914 182 P CB -0.020 31.717 31.700 0.063 0.000 0.793 183 G N -1.932 106.887 108.800 0.032 0.000 2.555 183 G HA2 0.237 4.188 3.960 -0.016 0.000 0.686 183 G HA3 0.237 4.188 3.960 -0.016 0.000 0.686 183 G C 0.172 175.059 174.900 -0.022 0.000 1.275 183 G CA -0.508 44.605 45.100 0.021 0.000 0.871 183 G HN 0.467 nan 8.290 nan 0.000 0.603 184 G N -0.971 107.815 108.800 -0.023 0.000 2.803 184 G HA2 0.432 4.383 3.960 -0.016 0.000 0.177 184 G HA3 0.432 4.383 3.960 -0.016 0.000 0.177 184 G C 0.581 175.464 174.900 -0.029 0.000 1.629 184 G CA 1.153 46.231 45.100 -0.036 0.000 1.077 184 G HN 0.668 nan 8.290 nan 0.000 0.556 185 D N -1.575 118.798 120.400 -0.045 0.000 2.380 185 D HA 0.096 4.727 4.640 -0.016 0.000 0.212 185 D C 2.633 178.839 176.300 -0.157 0.000 1.021 185 D CA 1.368 55.333 54.000 -0.058 0.000 0.884 185 D CB 0.401 41.181 40.800 -0.033 0.000 1.001 185 D HN 0.378 nan 8.370 nan 0.000 0.506 186 T N -2.315 112.129 114.554 -0.183 0.000 3.111 186 T HA -0.027 4.314 4.350 -0.016 0.000 0.236 186 T C 2.068 176.622 174.700 -0.243 0.000 0.984 186 T CA 0.889 62.777 62.100 -0.354 0.000 1.195 186 T CB -0.601 68.124 68.868 -0.239 0.000 0.929 186 T HN 0.002 nan 8.240 nan 0.000 0.431 187 S N 2.467 118.134 115.700 -0.055 0.000 2.420 187 S HA -0.231 4.230 4.470 -0.016 0.000 0.237 187 S C 2.449 177.086 174.600 0.062 0.000 1.023 187 S CA 1.319 59.563 58.200 0.072 0.000 0.991 187 S CB -1.907 61.453 63.200 0.266 0.000 0.792 187 S HN 0.903 nan 8.310 nan 0.000 0.488 188 C N 0.277 119.595 119.300 0.030 0.000 2.396 188 C HA -0.048 4.403 4.460 -0.016 0.000 0.277 188 C C 2.263 177.255 174.990 0.004 0.000 1.231 188 C CA 0.359 59.408 59.018 0.051 0.000 1.775 188 C CB -2.059 25.694 27.740 0.021 0.000 2.036 188 C HN 0.728 nan 8.230 nan 0.000 0.484 189 C N 0.435 119.679 119.300 -0.093 0.000 4.259 189 C HA 0.263 4.714 4.460 -0.016 0.000 0.404 189 C C 1.059 175.957 174.990 -0.154 0.000 1.673 189 C CA -0.125 58.865 59.018 -0.047 0.000 2.002 189 C CB -1.983 25.790 27.740 0.055 0.000 3.094 189 C HN 0.886 nan 8.230 nan 0.000 0.681 190 N N 2.291 120.772 118.700 -0.364 0.000 2.531 190 N HA 0.085 4.815 4.740 -0.016 0.000 0.301 190 N C 1.111 175.914 175.510 -1.178 0.000 1.310 190 N CA 0.025 52.778 53.050 -0.496 0.000 0.949 190 N CB 0.028 38.356 38.487 -0.264 0.000 1.111 190 N HN 0.290 nan 8.380 nan 0.000 0.565 191 N N -0.116 118.160 118.700 -0.706 0.000 2.137 191 N HA -0.287 4.443 4.740 -0.016 0.000 0.190 191 N C 1.751 177.175 175.510 -0.143 0.000 1.017 191 N CA 1.552 54.300 53.050 -0.503 0.000 0.859 191 N CB -0.634 37.980 38.487 0.212 0.000 1.002 191 N HN 0.625 nan 8.380 nan 0.000 0.428 192 A N 1.132 123.981 122.820 0.048 0.000 1.892 192 A HA -0.211 4.099 4.320 -0.016 0.000 0.218 192 A C 2.535 180.109 177.584 -0.017 0.000 1.188 192 A CA 2.255 54.393 52.037 0.168 0.000 0.631 192 A CB -1.231 17.891 19.000 0.203 0.000 0.822 192 A HN 0.516 nan 8.150 nan 0.000 0.447 193 S N -1.393 114.193 115.700 -0.190 0.000 2.387 193 S HA -0.202 4.259 4.470 -0.016 0.000 0.230 193 S C 1.916 176.508 174.600 -0.013 0.000 1.035 193 S CA 1.963 60.096 58.200 -0.112 0.000 1.014 193 S CB -0.542 62.548 63.200 -0.183 0.000 0.836 193 S HN 0.628 nan 8.310 nan 0.000 0.466 194 Y N -0.682 119.554 120.300 -0.106 0.000 2.337 194 Y HA 0.164 4.705 4.550 -0.016 0.000 0.293 194 Y C 1.994 177.763 175.900 -0.219 0.000 1.123 194 Y CA -0.644 57.310 58.100 -0.244 0.000 1.201 194 Y CB -1.371 36.844 38.460 -0.409 0.000 1.011 194 Y HN 0.353 nan 8.280 nan 0.000 0.545 195 W N 0.663 121.975 121.300 0.021 0.000 2.388 195 W HA -0.072 4.579 4.660 -0.016 0.000 0.294 195 W C 2.496 178.997 176.519 -0.031 0.000 1.212 195 W CA 1.166 58.513 57.345 0.002 0.000 1.271 195 W CB -0.383 29.067 29.460 -0.017 0.000 1.126 195 W HN -0.148 nan 8.180 nan 0.000 0.535 196 R N -0.070 120.528 120.500 0.164 0.000 2.081 196 R HA -0.106 4.224 4.340 -0.016 0.000 0.235 196 R C 2.498 179.004 176.300 0.343 0.000 1.131 196 R CA 1.422 57.613 56.100 0.151 0.000 0.960 196 R CB -1.154 29.265 30.300 0.199 0.000 0.856 196 R HN 0.304 nan 8.270 nan 0.000 0.436 197 G N 1.499 110.465 108.800 0.276 0.000 2.442 197 G HA2 -0.336 3.615 3.960 -0.016 0.000 0.219 197 G HA3 -0.336 3.615 3.960 -0.016 0.000 0.219 197 G C 1.337 176.292 174.900 0.091 0.000 1.141 197 G CA 1.068 46.254 45.100 0.142 0.000 0.763 197 G HN 0.519 nan 8.290 nan 0.000 0.554 198 Q N -0.130 119.704 119.800 0.057 0.000 2.269 198 Q HA 0.178 4.508 4.340 -0.016 0.000 0.201 198 Q C 2.139 178.126 176.000 -0.021 0.000 0.946 198 Q CA 1.164 56.983 55.803 0.027 0.000 0.877 198 Q CB -0.289 28.481 28.738 0.053 0.000 0.963 198 Q HN 0.604 nan 8.270 nan 0.000 0.472 199 E N 1.417 121.624 120.200 0.013 0.000 2.031 199 E HA -0.237 4.103 4.350 -0.016 0.000 0.193 199 E C 1.981 178.545 176.600 -0.060 0.000 0.994 199 E CA 1.320 57.678 56.400 -0.070 0.000 0.800 199 E CB -0.284 29.387 29.700 -0.048 0.000 0.752 199 E HN 0.434 nan 8.360 nan 0.000 0.447 200 A N 0.618 123.464 122.820 0.042 0.000 1.892 200 A HA -0.216 4.094 4.320 -0.016 0.000 0.218 200 A C 2.453 180.100 177.584 0.105 0.000 1.188 200 A CA 2.428 54.516 52.037 0.085 0.000 0.631 200 A CB -1.227 17.954 19.000 0.301 0.000 0.822 200 A HN 0.438 nan 8.150 nan 0.000 0.447 201 T N -0.202 114.414 114.554 0.103 0.000 2.674 201 T HA -0.150 4.191 4.350 -0.016 0.000 0.265 201 T C 1.856 176.637 174.700 0.136 0.000 1.039 201 T CA 1.626 63.815 62.100 0.148 0.000 1.150 201 T CB -0.357 68.547 68.868 0.059 0.000 0.864 201 T HN 0.386 nan 8.240 nan 0.000 0.427 202 I N 0.670 121.217 120.570 -0.037 0.000 2.394 202 I HA 0.033 4.194 4.170 -0.016 0.000 0.251 202 I C 1.883 177.940 176.117 -0.098 0.000 1.136 202 I CA 1.043 62.272 61.300 -0.119 0.000 1.425 202 I CB -0.235 37.454 38.000 -0.519 0.000 1.079 202 I HN 0.242 nan 8.210 nan 0.000 0.425 203 I N -0.139 120.371 120.570 -0.102 0.000 2.617 203 I HA -0.057 4.104 4.170 -0.016 0.000 0.256 203 I C 2.406 178.508 176.117 -0.025 0.000 1.167 203 I CA 0.930 62.181 61.300 -0.082 0.000 1.469 203 I CB -0.873 37.060 38.000 -0.112 0.000 1.098 203 I HN 0.313 nan 8.210 nan 0.000 0.436 204 G N 0.732 109.554 108.800 0.036 0.000 2.408 204 G HA2 -0.160 3.791 3.960 -0.016 0.000 0.217 204 G HA3 -0.160 3.791 3.960 -0.016 0.000 0.217 204 G C 1.693 176.586 174.900 -0.012 0.000 1.150 204 G CA 0.651 45.795 45.100 0.074 0.000 0.776 204 G HN 0.203 nan 8.290 nan 0.000 0.542 205 V N 2.230 122.120 119.914 -0.040 0.000 2.261 205 V HA -0.193 3.918 4.120 -0.016 0.000 0.246 205 V C 2.812 178.857 176.094 -0.082 0.000 1.047 205 V CA 1.930 64.142 62.300 -0.146 0.000 1.015 205 V CB -0.522 31.246 31.823 -0.092 0.000 0.642 205 V HN 0.625 nan 8.190 nan 0.000 0.446 206 I N 0.114 120.662 120.570 -0.037 0.000 2.439 206 I HA -0.089 4.071 4.170 -0.016 0.000 0.251 206 I C 2.226 178.333 176.117 -0.016 0.000 1.139 206 I CA 1.889 63.179 61.300 -0.017 0.000 1.438 206 I CB -0.601 37.399 38.000 0.000 0.000 1.085 206 I HN 0.384 nan 8.210 nan 0.000 0.427 207 S N 0.807 116.495 115.700 -0.020 0.000 2.593 207 S HA 0.086 4.546 4.470 -0.016 0.000 0.217 207 S C 1.107 175.698 174.600 -0.016 0.000 0.966 207 S CA 0.271 58.465 58.200 -0.010 0.000 0.914 207 S CB -0.170 63.025 63.200 -0.008 0.000 0.776 207 S HN 0.541 nan 8.310 nan 0.000 0.523 208 K N 1.635 122.013 120.400 -0.037 0.000 3.125 208 K HA -0.194 4.117 4.320 -0.016 0.000 0.268 208 K C -1.165 175.422 176.600 -0.021 0.000 1.078 208 K CA 0.938 57.196 56.287 -0.049 0.000 0.775 208 K CB -2.299 30.179 32.500 -0.036 0.000 1.253 208 K HN 0.508 nan 8.250 nan 0.000 0.486 209 D N 0.782 121.181 120.400 -0.002 0.000 2.473 209 D HA 0.155 4.786 4.640 -0.016 0.000 0.226 209 D C 0.258 176.611 176.300 0.089 0.000 1.089 209 D CA -0.405 53.616 54.000 0.034 0.000 0.883 209 D CB 0.697 41.514 40.800 0.029 0.000 1.029 209 D HN 0.211 nan 8.370 nan 0.000 0.517 210 D N 2.521 122.976 120.400 0.092 0.000 2.149 210 D HA -0.213 4.418 4.640 -0.016 0.000 0.198 210 D C 1.477 177.901 176.300 0.207 0.000 0.990 210 D CA 0.889 54.993 54.000 0.174 0.000 0.839 210 D CB 0.244 41.120 40.800 0.127 0.000 0.948 210 D HN 0.678 nan 8.370 nan 0.000 0.460 211 E N 0.092 120.374 120.200 0.137 0.000 2.038 211 E HA -0.200 4.141 4.350 -0.016 0.000 0.195 211 E C 2.089 178.795 176.600 0.177 0.000 1.000 211 E CA 0.674 57.155 56.400 0.134 0.000 0.803 211 E CB -0.075 29.672 29.700 0.078 0.000 0.750 211 E HN 0.022 nan 8.360 nan 0.000 0.448 212 L N 0.403 121.714 121.223 0.146 0.000 2.012 212 L HA -0.148 4.183 4.340 -0.016 0.000 0.210 212 L C 2.236 179.258 176.870 0.254 0.000 1.073 212 L CA 1.767 56.694 54.840 0.147 0.000 0.748 212 L CB -0.973 41.132 42.059 0.078 0.000 0.891 212 L HN 0.302 nan 8.230 nan 0.000 0.431 213 F N 0.010 120.011 119.950 0.085 0.000 2.069 213 F HA -0.301 4.217 4.527 -0.015 0.000 0.298 213 F C 2.652 178.515 175.800 0.104 0.000 1.113 213 F CA 1.485 59.527 58.000 0.070 0.000 1.214 213 F CB -0.070 38.953 39.000 0.040 0.000 0.978 213 F HN -0.025 nan 8.300 nan 0.000 0.474 214 R N -0.867 119.690 120.500 0.094 0.000 2.091 214 R HA -0.251 4.080 4.340 -0.016 0.000 0.238 214 R C 2.000 178.383 176.300 0.138 0.000 1.136 214 R CA 2.027 58.167 56.100 0.067 0.000 0.959 214 R CB -0.968 29.438 30.300 0.176 0.000 0.856 214 R HN 0.566 nan 8.270 nan 0.000 0.437 215 W N 0.826 122.135 121.300 0.014 0.000 2.363 215 W HA -0.095 4.556 4.660 -0.016 0.000 0.296 215 W C 2.054 178.512 176.519 -0.102 0.000 1.212 215 W CA 1.736 59.075 57.345 -0.010 0.000 1.260 215 W CB -0.473 28.990 29.460 0.005 0.000 1.131 215 W HN 0.106 nan 8.180 nan 0.000 0.530 216 G N 0.591 109.473 108.800 0.137 0.000 2.421 216 G HA2 -0.275 3.676 3.960 -0.016 0.000 0.216 216 G HA3 -0.275 3.676 3.960 -0.016 0.000 0.216 216 G C 1.462 176.182 174.900 -0.301 0.000 1.171 216 G CA 1.322 46.401 45.100 -0.035 0.000 0.775 216 G HN 0.299 nan 8.290 nan 0.000 0.543 217 L N 0.985 121.966 121.223 -0.402 0.000 2.131 217 L HA 0.000 4.331 4.340 -0.016 0.000 0.210 217 L C 3.105 179.654 176.870 -0.535 0.000 1.092 217 L CA 0.839 55.376 54.840 -0.505 0.000 0.759 217 L CB -0.708 40.998 42.059 -0.589 0.000 0.903 217 L HN 0.321 nan 8.230 nan 0.000 0.435 218 G N 0.122 108.483 108.800 -0.730 0.000 2.432 218 G HA2 -0.204 3.746 3.960 -0.016 0.000 0.219 218 G HA3 -0.204 3.746 3.960 -0.016 0.000 0.219 218 G C 1.682 176.199 174.900 -0.638 0.000 1.135 218 G CA 0.224 44.716 45.100 -1.013 0.000 0.767 218 G HN 0.209 nan 8.290 nan 0.000 0.550 219 R N -0.419 119.726 120.500 -0.592 0.000 2.148 219 R HA -0.000 4.331 4.340 -0.016 0.000 0.223 219 R C 2.064 178.166 176.300 -0.331 0.000 1.088 219 R CA 0.645 56.487 56.100 -0.431 0.000 0.985 219 R CB -1.366 28.705 30.300 -0.382 0.000 0.880 219 R HN 0.564 nan 8.270 nan 0.000 0.451 220 Y N 1.411 121.442 120.300 -0.448 0.000 2.145 220 Y HA -0.196 4.345 4.550 -0.015 0.000 0.286 220 Y C 2.231 177.933 175.900 -0.330 0.000 1.145 220 Y CA 1.367 59.210 58.100 -0.428 0.000 1.148 220 Y CB -0.102 38.105 38.460 -0.421 0.000 0.981 220 Y HN -0.232 nan 8.280 nan 0.000 0.507 221 V N 1.076 120.904 119.914 -0.143 0.000 2.392 221 V HA -0.365 3.746 4.120 -0.016 0.000 0.249 221 V C 2.412 178.455 176.094 -0.085 0.000 1.059 221 V CA 2.366 64.597 62.300 -0.116 0.000 1.051 221 V CB -0.792 30.887 31.823 -0.239 0.000 0.658 221 V HN 0.559 nan 8.190 nan 0.000 0.455 222 Q N -0.115 119.580 119.800 -0.176 0.000 2.119 222 Q HA -0.191 4.139 4.340 -0.016 0.000 0.201 222 Q C 2.235 178.175 176.000 -0.100 0.000 0.972 222 Q CA 1.840 57.580 55.803 -0.105 0.000 0.847 222 Q CB -0.197 28.478 28.738 -0.105 0.000 0.903 222 Q HN 0.620 nan 8.270 nan 0.000 0.433 223 A N 1.160 123.807 122.820 -0.287 0.000 1.858 223 A HA -0.193 4.118 4.320 -0.016 0.000 0.216 223 A C 2.072 179.544 177.584 -0.187 0.000 1.190 223 A CA 1.680 53.457 52.037 -0.433 0.000 0.617 223 A CB -0.557 17.766 19.000 -1.129 0.000 0.827 223 A HN 0.416 nan 8.150 nan 0.000 0.443 224 M N -0.242 119.209 119.600 -0.247 0.000 2.195 224 M HA -0.153 4.318 4.480 -0.016 0.000 0.260 224 M C 2.054 178.323 176.300 -0.051 0.000 1.066 224 M CA 1.390 56.615 55.300 -0.126 0.000 1.089 224 M CB -1.921 30.681 32.600 0.002 0.000 1.377 224 M HN 0.486 nan 8.290 nan 0.000 0.411 225 G N -1.213 107.578 108.800 -0.015 0.000 2.848 225 G HA2 0.140 4.090 3.960 -0.016 0.000 0.208 225 G HA3 0.140 4.090 3.960 -0.016 0.000 0.208 225 G C 1.256 176.146 174.900 -0.016 0.000 1.152 225 G CA -0.026 45.068 45.100 -0.009 0.000 0.789 225 G HN 0.428 nan 8.290 nan 0.000 0.531 226 L N 0.598 121.825 121.223 0.006 0.000 3.066 226 L HA 0.464 4.794 4.340 -0.016 0.000 0.265 226 L C -0.095 176.785 176.870 0.017 0.000 1.232 226 L CA -0.219 54.635 54.840 0.023 0.000 1.031 226 L CB 0.572 42.687 42.059 0.094 0.000 1.379 226 L HN 0.051 nan 8.230 nan 0.000 0.563 227 I N 0.634 121.157 120.570 -0.079 0.000 2.315 227 I HA 0.138 4.298 4.170 -0.016 0.000 0.291 227 I C 0.239 176.217 176.117 -0.233 0.000 1.006 227 I CA -0.387 60.758 61.300 -0.258 0.000 1.265 227 I CB 0.806 38.609 38.000 -0.329 0.000 1.387 227 I HN 0.177 nan 8.210 nan 0.000 0.475 228 N N 5.039 123.573 118.700 -0.278 0.000 2.288 228 N HA -0.039 4.692 4.740 -0.016 0.000 0.237 228 N C 1.146 176.542 175.510 -0.190 0.000 1.311 228 N CA -0.120 52.808 53.050 -0.204 0.000 0.909 228 N CB 0.543 38.913 38.487 -0.195 0.000 1.167 228 N HN 0.575 nan 8.380 nan 0.000 0.476 229 E N 0.428 120.558 120.200 -0.116 0.000 2.160 229 E HA -0.217 4.124 4.350 -0.016 0.000 0.195 229 E C 0.173 176.718 176.600 -0.091 0.000 0.991 229 E CA 1.265 57.612 56.400 -0.088 0.000 0.810 229 E CB 0.028 29.700 29.700 -0.047 0.000 0.742 229 E HN 0.552 nan 8.360 nan 0.000 0.466 230 D N -1.554 118.784 120.400 -0.103 0.000 2.347 230 D HA 0.009 4.640 4.640 -0.016 0.000 0.215 230 D C 1.337 177.543 176.300 -0.156 0.000 0.976 230 D CA 0.991 54.955 54.000 -0.060 0.000 0.884 230 D CB 0.010 40.821 40.800 0.019 0.000 0.915 230 D HN 0.291 nan 8.370 nan 0.000 0.526 231 G N -0.131 108.471 108.800 -0.330 0.000 2.179 231 G HA2 -0.220 3.730 3.960 -0.016 0.000 0.220 231 G HA3 -0.220 3.730 3.960 -0.016 0.000 0.220 231 G C 0.236 174.659 174.900 -0.795 0.000 0.990 231 G CA 0.158 45.004 45.100 -0.425 0.000 0.646 231 G HN 0.747 nan 8.290 nan 0.000 0.517 232 S N 0.017 115.128 115.700 -0.983 0.000 2.562 232 S HA 0.721 5.181 4.470 -0.016 0.000 0.275 232 S C -0.006 174.156 174.600 -0.729 0.000 1.281 232 S CA -0.711 56.815 58.200 -1.123 0.000 1.045 232 S CB 1.242 63.682 63.200 -1.265 0.000 0.962 232 S HN 0.335 nan 8.310 nan 0.000 0.503 233 F N 2.147 121.891 119.950 -0.343 0.000 2.472 233 F HA 0.173 4.691 4.527 -0.016 0.000 0.364 233 F C 1.700 177.355 175.800 -0.242 0.000 1.090 233 F CA -0.649 57.226 58.000 -0.209 0.000 1.188 233 F CB 0.692 39.655 39.000 -0.060 0.000 1.105 233 F HN 0.430 nan 8.300 nan 0.000 0.536 234 V N 2.854 122.731 119.914 -0.061 0.000 2.252 234 V HA -0.356 3.754 4.120 -0.016 0.000 0.249 234 V C 1.746 177.734 176.094 -0.176 0.000 1.056 234 V CA 2.164 64.345 62.300 -0.198 0.000 1.022 234 V CB -0.876 30.776 31.823 -0.285 0.000 0.641 234 V HN 0.814 nan 8.190 nan 0.000 0.445 235 H N -0.636 118.447 119.070 0.022 0.000 2.556 235 H HA 0.007 4.554 4.556 -0.016 0.000 0.268 235 H C 1.897 177.211 175.328 -0.023 0.000 0.996 235 H CA 0.567 56.605 56.048 -0.017 0.000 1.157 235 H CB 0.309 30.050 29.762 -0.034 0.000 1.355 235 H HN 0.434 nan 8.280 nan 0.000 0.597 236 E N -0.232 120.043 120.200 0.125 0.000 2.389 236 E HA 0.024 4.364 4.350 -0.016 0.000 0.199 236 E C 1.356 178.000 176.600 0.073 0.000 0.978 236 E CA 0.169 56.650 56.400 0.136 0.000 0.912 236 E CB 0.252 30.110 29.700 0.263 0.000 0.907 236 E HN 0.424 nan 8.360 nan 0.000 0.494 237 M N 1.112 120.683 119.600 -0.049 0.000 2.686 237 M HA -0.000 4.471 4.480 -0.016 0.000 0.246 237 M C 1.357 177.635 176.300 -0.037 0.000 1.096 237 M CA 0.908 56.121 55.300 -0.144 0.000 1.076 237 M CB -0.992 31.237 32.600 -0.618 0.000 1.504 237 M HN 0.006 nan 8.290 nan 0.000 0.524 238 T N -3.309 111.214 114.554 -0.051 0.000 3.214 238 T HA 0.230 4.571 4.350 -0.016 0.000 0.264 238 T C 1.008 175.543 174.700 -0.276 0.000 1.012 238 T CA -0.343 61.682 62.100 -0.126 0.000 0.901 238 T CB 0.197 69.022 68.868 -0.071 0.000 1.070 238 T HN 0.110 nan 8.240 nan 0.000 0.561 239 R N 0.717 121.128 120.500 -0.148 0.000 2.507 239 R HA 0.244 4.575 4.340 -0.016 0.000 0.298 239 R C 0.393 176.702 176.300 0.015 0.000 0.999 239 R CA -0.263 55.759 56.100 -0.130 0.000 1.082 239 R CB -0.518 29.775 30.300 -0.013 0.000 1.246 239 R HN 0.499 nan 8.270 nan 0.000 0.553 240 H N 0.842 119.989 119.070 0.127 0.000 1.576 240 H HA -0.235 4.312 4.556 -0.016 0.000 0.090 240 H C 1.235 176.648 175.328 0.141 0.000 0.620 240 H CA 2.017 58.138 56.048 0.121 0.000 1.887 240 H CB -0.921 28.894 29.762 0.087 0.000 2.237 240 H HN 0.375 nan 8.280 nan 0.000 0.959 241 E N 2.361 122.744 120.200 0.304 0.000 2.474 241 E HA -0.005 4.335 4.350 -0.016 0.000 0.195 241 E C 0.791 177.518 176.600 0.212 0.000 1.039 241 E CA 0.441 56.965 56.400 0.208 0.000 0.881 241 E CB 0.319 30.103 29.700 0.141 0.000 0.970 241 E HN 0.460 nan 8.360 nan 0.000 0.486 242 Q N 0.442 120.398 119.800 0.259 0.000 2.247 242 Q HA 0.275 4.606 4.340 -0.016 0.000 0.204 242 Q C 1.462 177.723 176.000 0.434 0.000 0.872 242 Q CA 0.023 56.025 55.803 0.331 0.000 0.951 242 Q CB 0.874 29.870 28.738 0.431 0.000 1.099 242 Q HN 0.152 nan 8.270 nan 0.000 0.501 243 S N 1.337 117.239 115.700 0.336 0.000 2.353 243 S HA -0.132 4.328 4.470 -0.016 0.000 0.222 243 S C 1.743 176.568 174.600 0.375 0.000 1.035 243 S CA 0.958 59.348 58.200 0.317 0.000 1.025 243 S CB -0.083 63.270 63.200 0.255 0.000 0.902 243 S HN 0.276 nan 8.310 nan 0.000 0.440 244 L N 1.297 122.746 121.223 0.377 0.000 2.093 244 L HA -0.056 4.274 4.340 -0.016 0.000 0.208 244 L C 2.011 179.213 176.870 0.553 0.000 1.085 244 L CA 2.012 57.101 54.840 0.416 0.000 0.755 244 L CB -1.118 41.131 42.059 0.316 0.000 0.904 244 L HN 0.388 nan 8.230 nan 0.000 0.435 245 H N -1.577 117.729 119.070 0.393 0.000 2.267 245 H HA -0.247 4.300 4.556 -0.016 0.000 0.297 245 H C 1.995 177.429 175.328 0.177 0.000 1.080 245 H CA 2.585 58.758 56.048 0.210 0.000 1.278 245 H CB -0.471 29.269 29.762 -0.036 0.000 1.365 245 H HN 0.425 nan 8.280 nan 0.000 0.489 246 Y N -0.172 120.299 120.300 0.285 0.000 2.352 246 Y HA -0.186 4.355 4.550 -0.015 0.000 0.292 246 Y C 2.797 178.865 175.900 0.281 0.000 1.136 246 Y CA 1.214 59.467 58.100 0.254 0.000 1.227 246 Y CB -0.058 38.541 38.460 0.232 0.000 0.991 246 Y HN 0.391 nan 8.280 nan 0.000 0.545 247 Q N 0.911 120.973 119.800 0.437 0.000 2.079 247 Q HA -0.203 4.128 4.340 -0.016 0.000 0.200 247 Q C 2.019 178.240 176.000 0.368 0.000 0.974 247 Q CA 1.945 58.012 55.803 0.440 0.000 0.840 247 Q CB -0.436 28.566 28.738 0.440 0.000 0.898 247 Q HN 0.454 nan 8.270 nan 0.000 0.430 248 N N -0.919 117.999 118.700 0.364 0.000 2.135 248 N HA -0.220 4.510 4.740 -0.016 0.000 0.186 248 N C 1.828 177.421 175.510 0.138 0.000 1.027 248 N CA 1.278 54.520 53.050 0.320 0.000 0.849 248 N CB -0.446 38.341 38.487 0.500 0.000 1.002 248 N HN 0.472 nan 8.380 nan 0.000 0.425 249 Y N 1.375 121.655 120.300 -0.032 0.000 2.181 249 Y HA -0.275 4.266 4.550 -0.016 0.000 0.284 249 Y C 2.513 178.443 175.900 0.051 0.000 1.179 249 Y CA 1.817 59.915 58.100 -0.003 0.000 1.179 249 Y CB -0.215 38.198 38.460 -0.077 0.000 0.973 249 Y HN 0.256 nan 8.280 nan 0.000 0.519 250 A N -0.327 122.527 122.820 0.058 0.000 2.019 250 A HA -0.196 4.115 4.320 -0.016 0.000 0.219 250 A C 2.063 179.432 177.584 -0.358 0.000 1.164 250 A CA 1.623 53.571 52.037 -0.148 0.000 0.644 250 A CB -0.524 18.311 19.000 -0.275 0.000 0.805 250 A HN 0.480 nan 8.150 nan 0.000 0.449 251 M N -0.632 118.727 119.600 -0.402 0.000 2.374 251 M HA 0.010 4.480 4.480 -0.016 0.000 0.264 251 M C 1.959 177.907 176.300 -0.586 0.000 1.067 251 M CA 0.907 55.793 55.300 -0.690 0.000 1.103 251 M CB -1.175 30.547 32.600 -1.463 0.000 1.402 251 M HN 0.399 nan 8.290 nan 0.000 0.444 252 L N 0.579 121.525 121.223 -0.462 0.000 1.973 252 L HA -0.147 4.183 4.340 -0.016 0.000 0.208 252 L C -0.226 176.378 176.870 -0.443 0.000 1.073 252 L CA 1.632 56.314 54.840 -0.264 0.000 0.746 252 L CB -2.117 39.845 42.059 -0.162 0.000 0.891 252 L HN 0.151 nan 8.230 nan 0.000 0.433 253 P HA -0.127 nan 4.420 nan 0.000 0.222 253 P C 1.892 178.968 177.300 -0.373 0.000 1.153 253 P CA 1.321 64.007 63.100 -0.690 0.000 0.798 253 P CB 0.123 31.152 31.700 -1.119 0.000 0.796 254 L N -0.599 120.396 121.223 -0.380 0.000 2.141 254 L HA -0.106 4.225 4.340 -0.016 0.000 0.209 254 L C 2.531 179.347 176.870 -0.091 0.000 1.094 254 L CA 1.667 56.368 54.840 -0.231 0.000 0.763 254 L CB -1.423 40.425 42.059 -0.352 0.000 0.908 254 L HN 0.008 nan 8.230 nan 0.000 0.437 255 T N -0.678 113.825 114.554 -0.085 0.000 2.777 255 T HA -0.124 4.217 4.350 -0.016 0.000 0.266 255 T C 1.950 176.606 174.700 -0.073 0.000 1.040 255 T CA 1.067 63.201 62.100 0.057 0.000 1.141 255 T CB -0.040 68.989 68.868 0.267 0.000 0.868 255 T HN 0.113 nan 8.240 nan 0.000 0.444 256 M N 0.672 120.179 119.600 -0.155 0.000 2.175 256 M HA 0.113 4.584 4.480 -0.016 0.000 0.264 256 M C 2.246 178.496 176.300 -0.083 0.000 1.063 256 M CA 1.071 56.257 55.300 -0.190 0.000 1.119 256 M CB -1.285 31.222 32.600 -0.155 0.000 1.377 256 M HN 0.274 nan 8.290 nan 0.000 0.415 257 I N 0.325 120.831 120.570 -0.107 0.000 2.163 257 I HA -0.272 3.889 4.170 -0.016 0.000 0.243 257 I C 2.585 178.543 176.117 -0.266 0.000 1.085 257 I CA 1.407 62.620 61.300 -0.145 0.000 1.347 257 I CB -0.632 37.270 38.000 -0.163 0.000 1.044 257 I HN 0.226 nan 8.210 nan 0.000 0.408 258 A N 0.121 122.691 122.820 -0.416 0.000 1.930 258 A HA -0.173 4.138 4.320 -0.016 0.000 0.217 258 A C 2.220 179.632 177.584 -0.287 0.000 1.175 258 A CA 1.387 53.055 52.037 -0.616 0.000 0.627 258 A CB -0.372 17.916 19.000 -1.187 0.000 0.815 258 A HN 0.339 nan 8.150 nan 0.000 0.443 259 E N -0.278 119.851 120.200 -0.117 0.000 2.106 259 E HA -0.102 4.239 4.350 -0.016 0.000 0.192 259 E C 2.127 178.755 176.600 0.047 0.000 0.984 259 E CA 1.666 58.079 56.400 0.022 0.000 0.806 259 E CB -0.746 28.929 29.700 -0.043 0.000 0.750 259 E HN 0.606 nan 8.360 nan 0.000 0.458 260 T N 1.353 115.938 114.554 0.050 0.000 2.668 260 T HA -0.069 4.272 4.350 -0.016 0.000 0.262 260 T C 2.011 176.778 174.700 0.112 0.000 1.045 260 T CA 1.556 63.738 62.100 0.137 0.000 1.152 260 T CB -0.343 68.638 68.868 0.189 0.000 0.864 260 T HN 0.265 nan 8.240 nan 0.000 0.419 261 A N 1.334 124.181 122.820 0.045 0.000 1.948 261 A HA -0.170 4.141 4.320 -0.016 0.000 0.220 261 A C 2.541 180.143 177.584 0.029 0.000 1.177 261 A CA 2.291 54.357 52.037 0.050 0.000 0.636 261 A CB -1.180 17.674 19.000 -0.244 0.000 0.815 261 A HN 0.466 nan 8.150 nan 0.000 0.449 262 S N -0.418 115.274 115.700 -0.013 0.000 2.374 262 S HA -0.215 4.246 4.470 -0.016 0.000 0.227 262 S C 2.023 176.650 174.600 0.045 0.000 1.037 262 S CA 1.418 59.631 58.200 0.022 0.000 1.024 262 S CB -0.391 62.843 63.200 0.056 0.000 0.861 262 S HN 0.607 nan 8.310 nan 0.000 0.456 263 R N 0.336 120.870 120.500 0.056 0.000 2.316 263 R HA 0.122 4.453 4.340 -0.016 0.000 0.202 263 R C 1.176 177.497 176.300 0.034 0.000 1.029 263 R CA 0.495 56.622 56.100 0.045 0.000 1.018 263 R CB -0.273 30.059 30.300 0.053 0.000 0.888 263 R HN 0.526 nan 8.270 nan 0.000 0.471 264 Q N -0.570 119.261 119.800 0.051 0.000 2.247 264 Q HA 0.171 4.502 4.340 -0.016 0.000 0.204 264 Q C 0.850 176.890 176.000 0.066 0.000 0.872 264 Q CA 0.376 56.202 55.803 0.039 0.000 0.951 264 Q CB 1.141 29.904 28.738 0.042 0.000 1.099 264 Q HN 0.501 nan 8.270 nan 0.000 0.501 265 G N 0.754 109.590 108.800 0.059 0.000 2.175 265 G HA2 -0.198 3.753 3.960 -0.016 0.000 0.244 265 G HA3 -0.198 3.753 3.960 -0.016 0.000 0.244 265 G C 0.172 175.113 174.900 0.068 0.000 0.982 265 G CA -0.270 44.867 45.100 0.061 0.000 0.641 265 G HN 0.261 nan 8.290 nan 0.000 0.527 266 I N 1.148 121.746 120.570 0.046 0.000 2.385 266 I HA 0.385 4.546 4.170 -0.016 0.000 0.294 266 I C -0.491 175.599 176.117 -0.045 0.000 0.988 266 I CA -0.678 60.618 61.300 -0.006 0.000 1.265 266 I CB 1.574 39.487 38.000 -0.145 0.000 1.388 266 I HN 0.019 nan 8.210 nan 0.000 0.480 267 D N 6.541 126.947 120.400 0.011 0.000 2.505 267 D HA 0.258 4.888 4.640 -0.016 0.000 0.242 267 D C 0.969 177.268 176.300 -0.001 0.000 1.136 267 D CA -0.240 53.792 54.000 0.055 0.000 0.954 267 D CB 0.499 41.394 40.800 0.159 0.000 1.002 267 D HN 0.414 nan 8.370 nan 0.000 0.512 268 L N 2.001 123.055 121.223 -0.282 0.000 2.217 268 L HA -0.120 4.210 4.340 -0.016 0.000 0.211 268 L C 1.562 178.309 176.870 -0.206 0.000 1.107 268 L CA 0.605 55.142 54.840 -0.505 0.000 0.783 268 L CB -0.251 41.064 42.059 -1.239 0.000 0.919 268 L HN 0.440 nan 8.230 nan 0.000 0.442 269 Y N 0.046 120.359 120.300 0.022 0.000 2.207 269 Y HA -0.273 4.268 4.550 -0.016 0.000 0.287 269 Y C 2.609 178.663 175.900 0.258 0.000 1.156 269 Y CA 1.025 59.242 58.100 0.195 0.000 1.182 269 Y CB -0.255 38.462 38.460 0.429 0.000 0.979 269 Y HN 0.171 nan 8.280 nan 0.000 0.521 270 A N -1.208 121.856 122.820 0.406 0.000 2.168 270 A HA -0.140 4.171 4.320 -0.016 0.000 0.215 270 A C 0.310 178.070 177.584 0.294 0.000 1.152 270 A CA 0.080 52.312 52.037 0.326 0.000 0.716 270 A CB -1.013 18.150 19.000 0.273 0.000 0.794 270 A HN 0.448 nan 8.150 nan 0.000 0.465 271 Y N 2.198 122.630 120.300 0.220 0.000 2.402 271 Y HA 0.371 4.911 4.550 -0.015 0.000 0.333 271 Y C 0.330 176.341 175.900 0.185 0.000 1.076 271 Y CA -0.388 57.850 58.100 0.230 0.000 1.299 271 Y CB 0.421 39.075 38.460 0.323 0.000 1.197 271 Y HN 0.309 nan 8.280 nan 0.000 0.517 272 K N 4.953 125.047 120.400 -0.510 0.000 2.427 272 K HA 0.457 4.768 4.320 -0.016 0.000 0.252 272 K C -1.358 174.912 176.600 -0.550 0.000 0.931 272 K CA -0.947 55.112 56.287 -0.381 0.000 0.793 272 K CB 2.138 34.545 32.500 -0.155 0.000 1.211 272 K HN 0.462 nan 8.250 nan 0.000 0.426 273 E N 2.336 122.332 120.200 -0.340 0.000 2.081 273 E HA 0.129 4.470 4.350 -0.016 0.000 0.281 273 E C -0.852 175.665 176.600 -0.138 0.000 0.986 273 E CA -0.441 55.831 56.400 -0.214 0.000 0.796 273 E CB 0.794 30.442 29.700 -0.087 0.000 1.085 273 E HN 0.794 nan 8.360 nan 0.000 0.398 274 N N 2.208 120.837 118.700 -0.118 0.000 2.758 274 N HA -0.249 4.482 4.740 -0.016 0.000 0.248 274 N C 0.778 176.237 175.510 -0.085 0.000 1.076 274 N CA 0.262 53.261 53.050 -0.085 0.000 0.696 274 N CB -0.956 37.489 38.487 -0.069 0.000 0.979 274 N HN 0.916 nan 8.380 nan 0.000 0.550 275 G N -0.993 107.752 108.800 -0.092 0.000 2.220 275 G HA2 -0.413 3.538 3.960 -0.016 0.000 0.269 275 G HA3 -0.413 3.538 3.960 -0.016 0.000 0.269 275 G C 0.206 175.060 174.900 -0.076 0.000 0.977 275 G CA 0.904 45.959 45.100 -0.075 0.000 0.634 275 G HN 0.506 nan 8.290 nan 0.000 0.539 276 R N 0.987 121.429 120.500 -0.095 0.000 2.536 276 R HA 0.629 4.960 4.340 -0.016 0.000 0.279 276 R C -0.254 175.986 176.300 -0.099 0.000 1.001 276 R CA 0.152 56.190 56.100 -0.102 0.000 1.027 276 R CB 1.245 31.469 30.300 -0.127 0.000 1.096 276 R HN 0.508 nan 8.270 nan 0.000 0.502 277 D N -0.260 120.089 120.400 -0.086 0.000 2.768 277 D HA 0.032 4.663 4.640 -0.016 0.000 0.327 277 D C 0.482 176.714 176.300 -0.114 0.000 1.302 277 D CA -0.836 53.131 54.000 -0.055 0.000 0.897 277 D CB 0.173 41.005 40.800 0.055 0.000 1.420 277 D HN 0.266 nan 8.370 nan 0.000 0.494 278 I N 0.473 120.967 120.570 -0.126 0.000 2.423 278 I HA -0.200 3.960 4.170 -0.016 0.000 0.254 278 I C 1.723 177.691 176.117 -0.248 0.000 1.151 278 I CA 1.565 62.753 61.300 -0.186 0.000 1.421 278 I CB -0.930 37.028 38.000 -0.071 0.000 1.079 278 I HN 0.374 nan 8.210 nan 0.000 0.431 279 H N -0.442 118.564 119.070 -0.108 0.000 2.389 279 H HA -0.025 4.522 4.556 -0.016 0.000 0.299 279 H C 2.338 177.544 175.328 -0.202 0.000 1.081 279 H CA 1.498 57.426 56.048 -0.200 0.000 1.345 279 H CB -0.453 29.177 29.762 -0.221 0.000 1.393 279 H HN 0.308 nan 8.280 nan 0.000 0.520 280 S N 0.987 116.646 115.700 -0.069 0.000 2.359 280 S HA -0.141 4.319 4.470 -0.016 0.000 0.224 280 S C 2.517 177.012 174.600 -0.175 0.000 1.035 280 S CA 1.020 59.148 58.200 -0.121 0.000 1.018 280 S CB -0.341 62.769 63.200 -0.150 0.000 0.876 280 S HN 0.547 nan 8.310 nan 0.000 0.448 281 A N 1.851 124.508 122.820 -0.272 0.000 1.930 281 A HA -0.095 4.216 4.320 -0.016 0.000 0.217 281 A C 2.110 179.576 177.584 -0.197 0.000 1.175 281 A CA 1.588 53.411 52.037 -0.355 0.000 0.627 281 A CB -0.542 18.128 19.000 -0.549 0.000 0.815 281 A HN 0.473 nan 8.150 nan 0.000 0.443 282 R N -0.182 120.176 120.500 -0.236 0.000 2.066 282 R HA -0.154 4.177 4.340 -0.016 0.000 0.232 282 R C 2.037 178.069 176.300 -0.446 0.000 1.131 282 R CA 1.900 57.803 56.100 -0.327 0.000 0.955 282 R CB -0.298 29.774 30.300 -0.379 0.000 0.851 282 R HN 0.385 nan 8.270 nan 0.000 0.432 283 K N -0.255 119.960 120.400 -0.308 0.000 2.074 283 K HA -0.204 4.107 4.320 -0.016 0.000 0.209 283 K C 1.774 178.357 176.600 -0.029 0.000 1.048 283 K CA 2.078 58.255 56.287 -0.184 0.000 0.926 283 K CB -0.365 32.080 32.500 -0.092 0.000 0.713 283 K HN 0.193 nan 8.250 nan 0.000 0.444 284 F N 0.188 120.058 119.950 -0.133 0.000 2.234 284 F HA -0.147 4.370 4.527 -0.016 0.000 0.299 284 F C 1.715 177.519 175.800 0.007 0.000 1.087 284 F CA 0.830 58.792 58.000 -0.062 0.000 1.340 284 F CB 0.003 38.940 39.000 -0.104 0.000 1.031 284 F HN -0.241 nan 8.300 nan 0.000 0.500 285 V N 0.298 120.284 119.914 0.120 0.000 2.343 285 V HA -0.304 3.807 4.120 -0.016 0.000 0.247 285 V C 2.296 178.510 176.094 0.200 0.000 1.051 285 V CA 2.020 64.421 62.300 0.169 0.000 1.036 285 V CB -0.850 31.209 31.823 0.394 0.000 0.654 285 V HN 0.363 nan 8.190 nan 0.000 0.451 286 F N 0.385 120.331 119.950 -0.007 0.000 2.031 286 F HA -0.220 4.298 4.527 -0.016 0.000 0.295 286 F C 2.640 178.356 175.800 -0.140 0.000 1.133 286 F CA 1.006 58.975 58.000 -0.052 0.000 1.188 286 F CB -0.619 38.364 39.000 -0.028 0.000 0.974 286 F HN 0.167 nan 8.300 nan 0.000 0.473 287 A N 0.239 123.099 122.820 0.066 0.000 1.917 287 A HA -0.197 4.114 4.320 -0.016 0.000 0.219 287 A C 2.172 179.639 177.584 -0.195 0.000 1.182 287 A CA 1.897 53.893 52.037 -0.067 0.000 0.633 287 A CB -1.155 17.807 19.000 -0.064 0.000 0.819 287 A HN 0.380 nan 8.150 nan 0.000 0.448 288 A N -1.276 121.317 122.820 -0.379 0.000 2.206 288 A HA 0.289 4.599 4.320 -0.016 0.000 0.211 288 A C 1.992 179.404 177.584 -0.287 0.000 1.158 288 A CA 1.186 52.948 52.037 -0.459 0.000 0.761 288 A CB -0.335 18.114 19.000 -0.918 0.000 0.801 288 A HN 0.322 nan 8.150 nan 0.000 0.473 289 V N 0.662 120.428 119.914 -0.247 0.000 2.500 289 V HA -0.090 4.021 4.120 -0.016 0.000 0.243 289 V C 1.880 177.871 176.094 -0.172 0.000 1.039 289 V CA 1.780 63.918 62.300 -0.270 0.000 1.053 289 V CB -0.231 31.394 31.823 -0.329 0.000 0.695 289 V HN 0.762 nan 8.190 nan 0.000 0.463 290 K N 0.995 121.307 120.400 -0.147 0.000 3.100 290 K HA 0.125 4.436 4.320 -0.016 0.000 0.256 290 K C -0.019 176.528 176.600 -0.088 0.000 1.146 290 K CA 0.161 56.379 56.287 -0.115 0.000 1.233 290 K CB -0.137 32.292 32.500 -0.118 0.000 1.226 290 K HN 0.324 nan 8.250 nan 0.000 0.442 291 N N 0.975 119.621 118.700 -0.090 0.000 4.216 291 N HA -0.004 4.726 4.740 -0.016 0.000 0.128 291 N C -2.729 172.738 175.510 -0.071 0.000 1.316 291 N CA -0.611 52.398 53.050 -0.068 0.000 1.428 291 N CB 0.737 39.187 38.487 -0.062 0.000 1.698 291 N HN 0.047 nan 8.380 nan 0.000 0.768 292 P HA 0.094 nan 4.420 nan 0.000 0.252 292 P C 0.589 177.893 177.300 0.007 0.000 1.265 292 P CA 0.324 63.408 63.100 -0.026 0.000 0.775 292 P CB 0.441 32.144 31.700 0.005 0.000 1.128 293 D N 0.207 120.606 120.400 -0.002 0.000 2.149 293 D HA -0.116 4.515 4.640 -0.016 0.000 0.198 293 D C 1.974 178.288 176.300 0.023 0.000 0.990 293 D CA 0.939 54.944 54.000 0.009 0.000 0.839 293 D CB -0.551 40.248 40.800 -0.002 0.000 0.948 293 D HN 0.210 nan 8.370 nan 0.000 0.460 294 L N -0.033 121.198 121.223 0.014 0.000 2.187 294 L HA -0.156 4.175 4.340 -0.016 0.000 0.213 294 L C 1.918 178.900 176.870 0.187 0.000 1.100 294 L CA 0.539 55.418 54.840 0.066 0.000 0.765 294 L CB -0.066 41.981 42.059 -0.020 0.000 0.904 294 L HN 0.042 nan 8.230 nan 0.000 0.437 295 I N -1.378 119.298 120.570 0.176 0.000 3.427 295 I HA -0.117 4.044 4.170 -0.016 0.000 0.288 295 I C 2.187 178.437 176.117 0.222 0.000 1.249 295 I CA 0.435 61.929 61.300 0.324 0.000 1.421 295 I CB -0.155 38.012 38.000 0.279 0.000 1.086 295 I HN 0.016 nan 8.210 nan 0.000 0.448 296 K N 0.972 121.438 120.400 0.111 0.000 2.113 296 K HA -0.275 4.035 4.320 -0.016 0.000 0.208 296 K C 2.033 178.635 176.600 0.003 0.000 1.047 296 K CA 1.299 57.624 56.287 0.062 0.000 0.928 296 K CB -0.313 32.206 32.500 0.032 0.000 0.716 296 K HN 0.231 nan 8.250 nan 0.000 0.446 297 K N -0.101 120.244 120.400 -0.092 0.000 2.127 297 K HA -0.225 4.086 4.320 -0.016 0.000 0.212 297 K C 1.795 178.138 176.600 -0.427 0.000 1.050 297 K CA 2.090 58.170 56.287 -0.345 0.000 0.929 297 K CB -0.121 32.010 32.500 -0.616 0.000 0.715 297 K HN 0.266 nan 8.250 nan 0.000 0.457 298 Y N -2.259 118.096 120.300 0.092 0.000 2.558 298 Y HA 0.378 4.919 4.550 -0.015 0.000 0.273 298 Y C 0.298 176.260 175.900 0.104 0.000 1.100 298 Y CA -0.203 57.949 58.100 0.086 0.000 1.276 298 Y CB 0.838 39.354 38.460 0.093 0.000 1.196 298 Y HN -0.028 nan 8.280 nan 0.000 0.527 299 A N -0.305 122.668 122.820 0.254 0.000 2.486 299 A HA 0.490 4.801 4.320 -0.016 0.000 0.300 299 A C 0.722 178.403 177.584 0.162 0.000 1.048 299 A CA -0.090 52.086 52.037 0.232 0.000 0.696 299 A CB 0.837 20.002 19.000 0.275 0.000 1.278 299 A HN 0.162 nan 8.150 nan 0.000 0.405 300 S N 1.196 116.976 115.700 0.134 0.000 2.368 300 S HA -0.057 4.404 4.470 -0.016 0.000 0.224 300 S C 0.477 175.125 174.600 0.080 0.000 1.029 300 S CA 1.113 59.363 58.200 0.084 0.000 0.988 300 S CB -0.588 62.646 63.200 0.057 0.000 0.838 300 S HN 0.738 nan 8.310 nan 0.000 0.462 301 E N 3.497 123.754 120.200 0.094 0.000 2.442 301 E HA 0.266 4.606 4.350 -0.016 0.000 0.262 301 E C -2.609 174.050 176.600 0.098 0.000 1.004 301 E CA -1.501 54.949 56.400 0.083 0.000 0.928 301 E CB -0.247 29.509 29.700 0.095 0.000 0.937 301 E HN 0.307 nan 8.360 nan 0.000 0.446 302 P HA 0.002 nan 4.420 nan 0.000 0.271 302 P C -0.865 176.497 177.300 0.103 0.000 1.216 302 P CA -0.176 62.972 63.100 0.080 0.000 0.771 302 P CB 0.554 32.290 31.700 0.061 0.000 0.864 303 Q N 1.988 121.859 119.800 0.119 0.000 2.288 303 Q HA 0.117 4.448 4.340 -0.016 0.000 0.258 303 Q C 0.120 176.211 176.000 0.152 0.000 0.957 303 Q CA 0.020 55.916 55.803 0.155 0.000 0.919 303 Q CB 0.263 29.106 28.738 0.176 0.000 1.185 303 Q HN 0.435 nan 8.270 nan 0.000 0.408 304 D N 1.801 122.289 120.400 0.146 0.000 2.450 304 D HA -0.041 4.589 4.640 -0.016 0.000 0.247 304 D C 0.171 176.599 176.300 0.214 0.000 1.162 304 D CA 0.412 54.484 54.000 0.121 0.000 0.879 304 D CB 0.698 41.524 40.800 0.042 0.000 1.163 304 D HN 0.580 nan 8.370 nan 0.000 0.472 305 T N 0.544 115.232 114.554 0.223 0.000 3.339 305 T HA 0.113 4.454 4.350 -0.016 0.000 0.292 305 T C 1.465 176.330 174.700 0.276 0.000 1.012 305 T CA -0.579 61.769 62.100 0.413 0.000 0.937 305 T CB -0.074 69.024 68.868 0.384 0.000 1.164 305 T HN 0.537 nan 8.240 nan 0.000 0.509 306 R N 1.067 121.626 120.500 0.098 0.000 2.159 306 R HA 0.082 4.413 4.340 -0.016 0.000 0.237 306 R C 2.140 178.387 176.300 -0.088 0.000 1.131 306 R CA 1.433 57.534 56.100 0.001 0.000 0.982 306 R CB -0.850 29.424 30.300 -0.043 0.000 0.868 306 R HN 0.369 nan 8.270 nan 0.000 0.453 307 A N 1.256 123.951 122.820 -0.208 0.000 2.015 307 A HA 0.008 4.319 4.320 -0.016 0.000 0.219 307 A C 0.481 177.739 177.584 -0.542 0.000 1.163 307 A CA 0.447 52.226 52.037 -0.431 0.000 0.646 307 A CB -0.277 18.333 19.000 -0.651 0.000 0.806 307 A HN 0.331 nan 8.150 nan 0.000 0.448 308 F N 0.876 120.832 119.950 0.011 0.000 2.509 308 F HA 0.408 4.926 4.527 -0.015 0.000 0.344 308 F C 0.387 175.828 175.800 -0.598 0.000 1.197 308 F CA -0.149 57.788 58.000 -0.105 0.000 1.294 308 F CB 0.127 39.295 39.000 0.279 0.000 1.643 308 F HN 0.247 nan 8.300 nan 0.000 0.596 309 K N 0.570 120.505 120.400 -0.775 0.000 2.562 309 K HA 0.538 4.849 4.320 -0.016 0.000 0.267 309 K C -3.531 172.716 176.600 -0.587 0.000 0.938 309 K CA -2.032 53.818 56.287 -0.729 0.000 0.840 309 K CB 2.237 34.593 32.500 -0.239 0.000 1.390 309 K HN -0.146 nan 8.250 nan 0.000 0.428 310 P HA 0.031 nan 4.420 nan 0.000 0.265 310 P C 0.560 177.776 177.300 -0.140 0.000 1.187 310 P CA 1.672 64.657 63.100 -0.192 0.000 0.766 310 P CB 0.564 32.233 31.700 -0.052 0.000 0.820 311 G N 1.492 110.230 108.800 -0.104 0.000 2.179 311 G HA2 -0.241 3.710 3.960 -0.016 0.000 0.260 311 G HA3 -0.241 3.710 3.960 -0.016 0.000 0.260 311 G C 0.287 175.154 174.900 -0.056 0.000 0.977 311 G CA -0.396 44.665 45.100 -0.065 0.000 0.641 311 G HN 0.513 nan 8.290 nan 0.000 0.533 312 R N 0.948 121.390 120.500 -0.096 0.000 2.401 312 R HA 0.352 4.683 4.340 -0.016 0.000 0.299 312 R C 1.834 178.119 176.300 -0.026 0.000 1.064 312 R CA 0.449 56.506 56.100 -0.073 0.000 1.000 312 R CB 0.580 30.803 30.300 -0.128 0.000 0.973 312 R HN 0.337 nan 8.270 nan 0.000 0.438 313 G N 2.892 111.697 108.800 0.008 0.000 2.507 313 G HA2 -0.300 3.651 3.960 -0.016 0.000 0.221 313 G HA3 -0.300 3.651 3.960 -0.016 0.000 0.221 313 G C 0.613 175.554 174.900 0.069 0.000 1.119 313 G CA 0.806 45.924 45.100 0.031 0.000 0.751 313 G HN 0.592 nan 8.290 nan 0.000 0.574 314 D N -0.051 120.387 120.400 0.064 0.000 2.351 314 D HA -0.022 4.608 4.640 -0.016 0.000 0.216 314 D C 1.946 178.380 176.300 0.223 0.000 0.968 314 D CA 0.488 54.569 54.000 0.135 0.000 0.899 314 D CB -0.015 40.790 40.800 0.009 0.000 0.907 314 D HN 0.395 nan 8.370 nan 0.000 0.514 315 L N -0.409 120.873 121.223 0.098 0.000 2.728 315 L HA 0.204 4.534 4.340 -0.016 0.000 0.238 315 L C 1.554 178.350 176.870 -0.123 0.000 1.143 315 L CA -0.220 54.621 54.840 0.002 0.000 0.937 315 L CB 0.016 42.062 42.059 -0.023 0.000 1.225 315 L HN -0.125 nan 8.230 nan 0.000 0.507 316 N N 1.594 120.326 118.700 0.052 0.000 2.192 316 N HA -0.234 4.497 4.740 -0.016 0.000 0.188 316 N C 1.800 177.415 175.510 0.174 0.000 1.013 316 N CA 1.797 54.891 53.050 0.073 0.000 0.863 316 N CB -0.050 38.524 38.487 0.146 0.000 0.990 316 N HN 0.588 nan 8.380 nan 0.000 0.430 317 W N 0.370 121.832 121.300 0.270 0.000 2.374 317 W HA -0.033 4.618 4.660 -0.016 0.000 0.288 317 W C 1.420 178.179 176.519 0.400 0.000 1.218 317 W CA 0.315 57.881 57.345 0.368 0.000 1.245 317 W CB -1.102 28.506 29.460 0.246 0.000 1.126 317 W HN 0.011 nan 8.180 nan 0.000 0.545 318 I N 1.360 121.581 120.570 -0.583 0.000 2.335 318 I HA -0.271 3.890 4.170 -0.016 0.000 0.251 318 I C 2.615 178.713 176.117 -0.032 0.000 1.129 318 I CA 1.601 62.651 61.300 -0.417 0.000 1.402 318 I CB -0.617 37.071 38.000 -0.521 0.000 1.069 318 I HN -0.052 nan 8.210 nan 0.000 0.424 319 E N 0.588 120.737 120.200 -0.084 0.000 2.077 319 E HA -0.212 4.128 4.350 -0.016 0.000 0.193 319 E C 2.165 178.720 176.600 -0.075 0.000 0.989 319 E CA 1.538 57.869 56.400 -0.115 0.000 0.800 319 E CB -0.310 29.248 29.700 -0.236 0.000 0.746 319 E HN 0.592 nan 8.360 nan 0.000 0.452 320 Y N 1.520 121.892 120.300 0.121 0.000 2.163 320 Y HA -0.150 4.390 4.550 -0.016 0.000 0.288 320 Y C 2.740 178.716 175.900 0.128 0.000 1.136 320 Y CA 1.210 59.392 58.100 0.137 0.000 1.147 320 Y CB -0.140 38.448 38.460 0.213 0.000 0.987 320 Y HN 0.039 nan 8.280 nan 0.000 0.509 321 Q N -0.084 119.989 119.800 0.455 0.000 2.079 321 Q HA -0.214 4.117 4.340 -0.016 0.000 0.200 321 Q C 2.339 178.514 176.000 0.292 0.000 0.974 321 Q CA 1.361 57.488 55.803 0.540 0.000 0.840 321 Q CB -0.241 29.043 28.738 0.909 0.000 0.898 321 Q HN 0.441 nan 8.270 nan 0.000 0.430 322 R N 0.536 120.970 120.500 -0.110 0.000 2.092 322 R HA -0.078 4.253 4.340 -0.016 0.000 0.231 322 R C 2.104 178.178 176.300 -0.378 0.000 1.119 322 R CA 1.128 56.746 56.100 -0.803 0.000 0.970 322 R CB -0.177 29.691 30.300 -0.720 0.000 0.864 322 R HN 0.192 nan 8.270 nan 0.000 0.440 323 A N 0.754 123.456 122.820 -0.197 0.000 2.015 323 A HA -0.145 4.166 4.320 -0.016 0.000 0.219 323 A C 2.138 179.596 177.584 -0.211 0.000 1.163 323 A CA 1.286 53.216 52.037 -0.178 0.000 0.646 323 A CB -0.420 18.507 19.000 -0.122 0.000 0.806 323 A HN 0.391 nan 8.150 nan 0.000 0.448 324 R N -2.324 118.013 120.500 -0.272 0.000 2.112 324 R HA 0.083 4.414 4.340 -0.016 0.000 0.216 324 R C 0.956 176.902 176.300 -0.590 0.000 1.080 324 R CA 1.225 57.015 56.100 -0.516 0.000 0.996 324 R CB -0.066 29.723 30.300 -0.852 0.000 0.902 324 R HN 0.461 nan 8.270 nan 0.000 0.449 325 F N -1.291 118.624 119.950 -0.058 0.000 2.727 325 F HA 0.392 4.910 4.527 -0.015 0.000 0.302 325 F C 1.360 177.152 175.800 -0.013 0.000 1.107 325 F CA 0.447 58.466 58.000 0.032 0.000 1.277 325 F CB 0.945 40.102 39.000 0.262 0.000 1.079 325 F HN 0.228 nan 8.300 nan 0.000 0.594 326 G N 1.228 109.999 108.800 -0.049 0.000 2.143 326 G HA2 -0.330 3.621 3.960 -0.016 0.000 0.248 326 G HA3 -0.330 3.621 3.960 -0.016 0.000 0.248 326 G C 0.404 175.300 174.900 -0.006 0.000 0.991 326 G CA 0.262 45.316 45.100 -0.077 0.000 0.689 326 G HN 0.330 nan 8.290 nan 0.000 0.522 327 F N -0.133 119.914 119.950 0.161 0.000 2.313 327 F HA 0.725 5.242 4.527 -0.015 0.000 0.288 327 F C 0.742 176.615 175.800 0.122 0.000 1.274 327 F CA -0.722 57.367 58.000 0.148 0.000 1.241 327 F CB -0.124 38.997 39.000 0.202 0.000 1.409 327 F HN 0.594 nan 8.300 nan 0.000 0.511 328 A N -0.549 122.510 122.820 0.399 0.000 2.386 328 A HA 0.383 4.694 4.320 -0.016 0.000 0.308 328 A C -1.052 176.657 177.584 0.208 0.000 1.128 328 A CA -0.639 51.515 52.037 0.195 0.000 0.789 328 A CB 0.726 19.794 19.000 0.113 0.000 1.325 328 A HN 0.710 nan 8.150 nan 0.000 0.437 329 D N 0.963 121.407 120.400 0.075 0.000 2.540 329 D HA 0.032 4.663 4.640 -0.016 0.000 0.237 329 D C 1.075 177.313 176.300 -0.104 0.000 1.181 329 D CA 0.355 54.349 54.000 -0.011 0.000 1.119 329 D CB 0.065 40.856 40.800 -0.015 0.000 1.119 329 D HN 0.500 nan 8.370 nan 0.000 0.498 330 E N 1.526 121.624 120.200 -0.170 0.000 2.130 330 E HA -0.163 4.178 4.350 -0.016 0.000 0.196 330 E C 1.037 177.456 176.600 -0.302 0.000 0.998 330 E CA 0.822 57.096 56.400 -0.211 0.000 0.806 330 E CB 0.313 29.863 29.700 -0.249 0.000 0.738 330 E HN 0.423 nan 8.360 nan 0.000 0.459 331 L N -0.740 120.207 121.223 -0.460 0.000 2.640 331 L HA 0.200 4.531 4.340 -0.016 0.000 0.230 331 L C 1.105 177.616 176.870 -0.599 0.000 1.123 331 L CA 0.632 55.107 54.840 -0.609 0.000 0.900 331 L CB -0.262 41.245 42.059 -0.920 0.000 1.146 331 L HN 0.119 nan 8.230 nan 0.000 0.484 332 G N -0.290 108.324 108.800 -0.310 0.000 2.314 332 G HA2 -0.332 3.618 3.960 -0.016 0.000 0.292 332 G HA3 -0.332 3.618 3.960 -0.016 0.000 0.292 332 G C 0.620 175.531 174.900 0.019 0.000 1.059 332 G CA 0.317 45.334 45.100 -0.139 0.000 0.982 332 G HN 0.205 nan 8.290 nan 0.000 0.505 333 F N -0.854 119.061 119.950 -0.059 0.000 2.694 333 F HA 0.371 4.889 4.527 -0.015 0.000 0.292 333 F C 1.918 177.688 175.800 -0.051 0.000 1.121 333 F CA -0.218 57.759 58.000 -0.039 0.000 1.352 333 F CB 0.114 39.100 39.000 -0.023 0.000 1.107 333 F HN 0.202 nan 8.300 nan 0.000 0.597 334 M N 1.239 120.915 119.600 0.127 0.000 3.435 334 M HA 0.101 4.572 4.480 -0.016 0.000 0.205 334 M C 1.452 177.727 176.300 -0.042 0.000 1.324 334 M CA 0.164 55.470 55.300 0.009 0.000 1.455 334 M CB -1.886 30.708 32.600 -0.011 0.000 1.240 334 M HN 0.096 nan 8.290 nan 0.000 0.477 335 T N -2.750 111.795 114.554 -0.014 0.000 3.004 335 T HA 0.198 4.539 4.350 -0.016 0.000 0.243 335 T C 0.910 175.565 174.700 -0.075 0.000 1.020 335 T CA 0.152 62.231 62.100 -0.036 0.000 1.145 335 T CB -0.278 68.595 68.868 0.007 0.000 0.876 335 T HN 0.301 nan 8.240 nan 0.000 0.449 336 V N -0.260 119.614 119.914 -0.066 0.000 2.966 336 V HA 0.674 4.784 4.120 -0.016 0.000 0.317 336 V C -3.045 172.988 176.094 -0.102 0.000 1.070 336 V CA -3.136 59.117 62.300 -0.078 0.000 1.008 336 V CB 0.919 32.709 31.823 -0.054 0.000 1.070 336 V HN -0.015 nan 8.190 nan 0.000 0.457 337 P HA 0.252 nan 4.420 nan 0.000 0.267 337 P C -0.854 176.422 177.300 -0.040 0.000 1.200 337 P CA 0.153 63.199 63.100 -0.089 0.000 0.772 337 P CB 0.189 31.851 31.700 -0.062 0.000 0.855 338 I N 2.968 123.523 120.570 -0.025 0.000 2.441 338 I HA 0.431 4.591 4.170 -0.016 0.000 0.295 338 I C -0.325 175.866 176.117 0.124 0.000 0.994 338 I CA -0.923 60.390 61.300 0.022 0.000 1.144 338 I CB 0.382 38.369 38.000 -0.022 0.000 1.314 338 I HN 0.300 nan 8.210 nan 0.000 0.445 339 F N 4.976 124.910 119.950 -0.027 0.000 2.539 339 F HA 0.531 5.049 4.527 -0.016 0.000 0.318 339 F C -1.189 174.619 175.800 0.014 0.000 1.135 339 F CA -0.428 57.569 58.000 -0.006 0.000 0.915 339 F CB 1.433 40.424 39.000 -0.016 0.000 1.176 339 F HN 0.472 nan 8.300 nan 0.000 0.440 340 D N 8.021 128.079 120.400 -0.570 0.000 2.616 340 D HA 0.365 4.995 4.640 -0.016 0.000 0.238 340 D C -2.404 173.581 176.300 -0.525 0.000 1.354 340 D CA -2.106 51.646 54.000 -0.413 0.000 0.970 340 D CB 2.509 43.246 40.800 -0.106 0.000 1.369 340 D HN 0.110 nan 8.370 nan 0.000 0.585 341 P HA -0.115 nan 4.420 nan 0.000 0.216 341 P C 1.070 178.309 177.300 -0.102 0.000 1.153 341 P CA 1.092 63.998 63.100 -0.324 0.000 0.858 341 P CB 0.246 31.861 31.700 -0.142 0.000 0.789 342 R N -0.996 119.480 120.500 -0.040 0.000 2.285 342 R HA -0.005 4.326 4.340 -0.016 0.000 0.213 342 R C 0.709 177.143 176.300 0.223 0.000 1.068 342 R CA 1.520 57.697 56.100 0.128 0.000 1.004 342 R CB -0.643 29.685 30.300 0.046 0.000 0.873 342 R HN 0.319 nan 8.270 nan 0.000 0.467 343 T N -4.401 110.163 114.554 0.018 0.000 3.487 343 T HA 0.397 4.738 4.350 -0.016 0.000 0.287 343 T C 0.722 175.170 174.700 -0.421 0.000 1.004 343 T CA -0.027 61.967 62.100 -0.177 0.000 0.977 343 T CB 1.237 70.096 68.868 -0.015 0.000 1.180 343 T HN 0.226 nan 8.240 nan 0.000 0.490 344 G N -0.208 108.332 108.800 -0.433 0.000 2.163 344 G HA2 0.275 4.225 3.960 -0.016 0.000 0.213 344 G HA3 0.275 4.225 3.960 -0.016 0.000 0.213 344 G C 0.945 175.846 174.900 0.002 0.000 0.991 344 G CA 0.243 45.137 45.100 -0.343 0.000 0.653 344 G HN 1.838 nan 8.290 nan 0.000 0.518 345 G N -0.587 108.099 108.800 -0.189 0.000 2.520 345 G HA2 0.143 4.094 3.960 -0.016 0.000 0.248 345 G HA3 0.143 4.094 3.960 -0.016 0.000 0.248 345 G C 0.439 175.218 174.900 -0.201 0.000 1.161 345 G CA 0.977 45.855 45.100 -0.371 0.000 0.946 345 G HN 1.989 nan 8.290 nan 0.000 0.565 346 S N 1.424 117.213 115.700 0.147 0.000 2.411 346 S HA 0.583 5.044 4.470 -0.016 0.000 0.304 346 S C 1.490 176.116 174.600 0.043 0.000 1.098 346 S CA 0.654 58.967 58.200 0.189 0.000 1.068 346 S CB 0.498 63.867 63.200 0.282 0.000 1.032 346 S HN 1.941 nan 8.310 nan 0.000 0.511 347 A N 4.623 127.393 122.820 -0.084 0.000 2.067 347 A HA 0.005 4.316 4.320 -0.016 0.000 0.219 347 A C 2.131 179.585 177.584 -0.218 0.000 1.158 347 A CA 1.857 53.670 52.037 -0.373 0.000 0.661 347 A CB -1.041 17.492 19.000 -0.778 0.000 0.801 347 A HN 0.763 nan 8.150 nan 0.000 0.452 348 T N 0.316 114.813 114.554 -0.094 0.000 2.652 348 T HA -0.186 4.155 4.350 -0.016 0.000 0.267 348 T C 1.830 176.561 174.700 0.051 0.000 1.039 348 T CA 1.636 63.715 62.100 -0.036 0.000 1.153 348 T CB -0.442 68.372 68.868 -0.090 0.000 0.863 348 T HN 0.369 nan 8.240 nan 0.000 0.428 349 L N 0.473 121.723 121.223 0.045 0.000 2.079 349 L HA 0.020 4.351 4.340 -0.016 0.000 0.210 349 L C 1.957 178.871 176.870 0.074 0.000 1.081 349 L CA 1.695 56.576 54.840 0.067 0.000 0.752 349 L CB -0.429 41.673 42.059 0.072 0.000 0.896 349 L HN 0.272 nan 8.230 nan 0.000 0.433 350 L N -2.046 119.201 121.223 0.040 0.000 2.408 350 L HA 0.227 4.558 4.340 -0.016 0.000 0.215 350 L C 2.026 178.903 176.870 0.011 0.000 1.081 350 L CA 0.615 55.475 54.840 0.033 0.000 0.840 350 L CB -0.282 41.811 42.059 0.057 0.000 1.002 350 L HN 0.284 nan 8.230 nan 0.000 0.468 351 A N -1.574 121.218 122.820 -0.046 0.000 1.977 351 A HA 0.059 4.370 4.320 -0.016 0.000 0.197 351 A C 0.463 178.036 177.584 -0.019 0.000 1.554 351 A CA -0.203 51.799 52.037 -0.058 0.000 1.037 351 A CB -0.162 18.730 19.000 -0.180 0.000 1.083 351 A HN 0.179 nan 8.150 nan 0.000 0.471 352 Y N 2.156 122.398 120.300 -0.097 0.000 2.810 352 Y HA 0.311 4.851 4.550 -0.016 0.000 0.332 352 Y C 0.060 175.959 175.900 -0.002 0.000 1.243 352 Y CA 0.674 58.736 58.100 -0.063 0.000 1.537 352 Y CB 0.205 38.636 38.460 -0.047 0.000 1.265 352 Y HN 0.134 nan 8.280 nan 0.000 0.572 353 K N 8.570 128.539 120.400 -0.718 0.000 2.450 353 K HA 0.398 4.709 4.320 -0.016 0.000 0.257 353 K C -2.715 173.352 176.600 -0.888 0.000 0.953 353 K CA -2.105 53.794 56.287 -0.648 0.000 0.844 353 K CB 1.438 33.673 32.500 -0.442 0.000 1.103 353 K HN 0.407 nan 8.250 nan 0.000 0.429 354 P HA -0.017 nan 4.420 nan 0.000 0.271 354 P C -0.755 176.447 177.300 -0.162 0.000 1.220 354 P CA -0.316 62.603 63.100 -0.302 0.000 0.768 354 P CB 0.696 32.391 31.700 -0.008 0.000 0.848 355 Q N 0.000 119.736 119.800 -0.107 0.000 2.315 355 Q HA 0.000 4.331 4.340 -0.016 0.000 0.214 355 Q CA 0.000 55.759 55.803 -0.073 0.000 1.022 355 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 355 Q HN 0.000 nan 8.270 nan 0.000 0.481