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 1kqa_1_B DATA FIRST_RESID 2 DATA SEQUENCE NMPMTERIRA GKLFTDMCEG LPEKRLRGKT LMYEFNHSHP SEVEKRESLI DATA SEQUENCE KEMFATVGEN AWVEPPVYFS YGSNIHIGRN FYANFNLTIV DDYTVTIGDN DATA SEQUENCE VLIAPNVTLS VTGHPVHHEL RKNGEMYSFP ITIGNNVWIG SHVVINPGVT DATA SEQUENCE IGDNSVIGAG SIVTKDIPPN VVAAGVPCRV IREINDRDKH YYFKDYKVES 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.509 175.510 -0.002 0.000 1.280 2 N CA 0.000 53.051 53.050 0.002 0.000 0.885 2 N CB 0.000 38.487 38.487 0.001 0.000 1.341 3 M N 2.723 122.321 119.600 -0.003 0.000 2.238 3 M HA 0.411 4.883 4.480 -0.014 0.000 0.278 3 M C -2.675 173.615 176.300 -0.017 0.000 1.040 3 M CA -1.239 54.053 55.300 -0.013 0.000 0.969 3 M CB 2.173 34.766 32.600 -0.013 0.000 1.694 3 M HN -0.009 nan 8.290 nan 0.000 0.472 4 P HA -0.051 nan 4.420 nan 0.000 0.261 4 P C 0.645 177.911 177.300 -0.057 0.000 1.173 4 P CA -0.026 63.052 63.100 -0.036 0.000 0.760 4 P CB 0.359 32.032 31.700 -0.045 0.000 0.783 5 M N 2.643 122.220 119.600 -0.039 0.000 2.103 5 M HA -0.173 4.299 4.480 -0.014 0.000 0.255 5 M C 1.871 178.048 176.300 -0.206 0.000 1.074 5 M CA 2.226 57.493 55.300 -0.055 0.000 1.090 5 M CB -2.379 30.226 32.600 0.008 0.000 1.325 5 M HN 0.359 nan 8.290 nan 0.000 0.403 6 T N 0.330 114.767 114.554 -0.195 0.000 2.685 6 T HA -0.202 4.140 4.350 -0.014 0.000 0.268 6 T C 1.651 176.183 174.700 -0.279 0.000 1.034 6 T CA 1.702 63.647 62.100 -0.258 0.000 1.149 6 T CB -0.291 68.477 68.868 -0.166 0.000 0.860 6 T HN 0.519 nan 8.240 nan 0.000 0.449 7 E N 0.232 120.317 120.200 -0.190 0.000 2.435 7 E HA 0.022 4.364 4.350 -0.014 0.000 0.195 7 E C 2.382 178.874 176.600 -0.180 0.000 1.029 7 E CA 0.210 56.510 56.400 -0.166 0.000 0.865 7 E CB 0.081 29.722 29.700 -0.098 0.000 0.833 7 E HN 0.447 nan 8.360 nan 0.000 0.510 8 R N 0.148 120.532 120.500 -0.193 0.000 2.161 8 R HA 0.066 4.398 4.340 -0.014 0.000 0.213 8 R C 2.160 178.304 176.300 -0.260 0.000 1.055 8 R CA 0.385 56.400 56.100 -0.142 0.000 0.996 8 R CB -0.098 30.184 30.300 -0.030 0.000 0.901 8 R HN 0.146 nan 8.270 nan 0.000 0.456 9 I N 1.018 121.267 120.570 -0.534 0.000 2.113 9 I HA -0.248 3.914 4.170 -0.014 0.000 0.238 9 I C 2.291 177.937 176.117 -0.784 0.000 1.070 9 I CA 1.442 62.249 61.300 -0.822 0.000 1.332 9 I CB -0.170 37.179 38.000 -1.085 0.000 1.044 9 I HN -0.052 nan 8.210 nan 0.000 0.402 10 R N 0.652 120.710 120.500 -0.736 0.000 2.159 10 R HA -0.114 4.218 4.340 -0.014 0.000 0.237 10 R C 2.007 178.166 176.300 -0.236 0.000 1.131 10 R CA 1.405 57.183 56.100 -0.535 0.000 0.982 10 R CB -0.543 29.599 30.300 -0.264 0.000 0.868 10 R HN 0.423 nan 8.270 nan 0.000 0.453 11 A N -0.742 121.957 122.820 -0.202 0.000 2.251 11 A HA 0.308 4.620 4.320 -0.014 0.000 0.209 11 A C 1.346 178.898 177.584 -0.053 0.000 1.187 11 A CA 0.542 52.531 52.037 -0.080 0.000 0.823 11 A CB -0.206 18.761 19.000 -0.055 0.000 0.846 11 A HN 0.359 nan 8.150 nan 0.000 0.486 12 G N -0.355 108.331 108.800 -0.189 0.000 2.176 12 G HA2 -0.271 3.681 3.960 -0.014 0.000 0.252 12 G HA3 -0.271 3.681 3.960 -0.014 0.000 0.252 12 G C 0.145 175.038 174.900 -0.011 0.000 1.024 12 G CA 0.785 45.721 45.100 -0.273 0.000 0.755 12 G HN 0.597 nan 8.290 nan 0.000 0.507 13 K N -0.808 119.601 120.400 0.015 0.000 2.106 13 K HA 0.691 5.003 4.320 -0.014 0.000 0.246 13 K C 0.966 177.677 176.600 0.186 0.000 0.987 13 K CA -0.907 55.432 56.287 0.087 0.000 0.904 13 K CB 0.999 33.531 32.500 0.053 0.000 1.071 13 K HN 0.147 nan 8.250 nan 0.000 0.453 14 L N 3.383 124.697 121.223 0.152 0.000 2.416 14 L HA 0.267 4.599 4.340 -0.014 0.000 0.272 14 L C -0.261 176.710 176.870 0.168 0.000 1.161 14 L CA 0.062 54.977 54.840 0.125 0.000 0.845 14 L CB -0.142 41.960 42.059 0.071 0.000 1.119 14 L HN 0.577 nan 8.230 nan 0.000 0.464 15 F N 0.194 120.146 119.950 0.002 0.000 2.745 15 F HA 0.826 5.345 4.527 -0.014 0.000 0.316 15 F C -0.632 175.168 175.800 0.000 0.000 1.155 15 F CA -0.866 57.126 58.000 -0.013 0.000 0.937 15 F CB 1.675 40.646 39.000 -0.049 0.000 1.361 15 F HN 0.376 nan 8.300 nan 0.000 0.472 16 T N -1.764 112.925 114.554 0.225 0.000 2.896 16 T HA 0.485 4.827 4.350 -0.014 0.000 0.297 16 T C -1.219 173.669 174.700 0.313 0.000 1.108 16 T CA -0.463 61.713 62.100 0.127 0.000 1.004 16 T CB 1.883 70.789 68.868 0.063 0.000 1.159 16 T HN 0.779 nan 8.240 nan 0.000 0.499 17 D N 0.779 121.324 120.400 0.243 0.000 2.670 17 D HA 0.170 4.802 4.640 -0.014 0.000 0.255 17 D C 0.405 176.794 176.300 0.149 0.000 1.286 17 D CA -0.558 53.587 54.000 0.241 0.000 0.830 17 D CB 0.129 41.124 40.800 0.326 0.000 1.065 17 D HN 0.250 nan 8.370 nan 0.000 0.486 18 M N 1.142 120.806 119.600 0.106 0.000 2.719 18 M HA 0.245 4.717 4.480 -0.014 0.000 0.247 18 M C -0.034 176.303 176.300 0.062 0.000 1.287 18 M CA -0.592 54.752 55.300 0.073 0.000 1.004 18 M CB -1.074 31.557 32.600 0.053 0.000 1.514 18 M HN 0.440 nan 8.290 nan 0.000 0.462 19 C N -3.543 115.798 119.300 0.069 0.000 3.249 19 C HA 0.512 4.964 4.460 -0.014 0.000 0.350 19 C C 0.120 175.136 174.990 0.044 0.000 1.431 19 C CA -0.985 58.062 59.018 0.050 0.000 1.209 19 C CB 1.241 29.005 27.740 0.040 0.000 1.546 19 C HN 0.656 nan 8.230 nan 0.000 0.450 20 E N 0.004 120.221 120.200 0.028 0.000 2.637 20 E HA -0.069 4.272 4.350 -0.014 0.000 0.265 20 E C 1.101 177.714 176.600 0.021 0.000 1.073 20 E CA 1.332 57.741 56.400 0.015 0.000 0.778 20 E CB -1.739 27.961 29.700 -0.000 0.000 1.362 20 E HN 2.524 nan 8.360 nan 0.000 0.413 21 G N -0.703 108.118 108.800 0.035 0.000 2.179 21 G HA2 -0.388 3.563 3.960 -0.014 0.000 0.260 21 G HA3 -0.388 3.563 3.960 -0.014 0.000 0.260 21 G C 0.838 175.786 174.900 0.079 0.000 0.977 21 G CA 0.529 45.656 45.100 0.045 0.000 0.641 21 G HN 0.307 nan 8.290 nan 0.000 0.533 22 L N 0.450 121.733 121.223 0.100 0.000 1.994 22 L HA -0.033 4.299 4.340 -0.014 0.000 0.208 22 L C 0.428 177.424 176.870 0.211 0.000 1.071 22 L CA 2.075 57.033 54.840 0.198 0.000 0.745 22 L CB -1.272 40.908 42.059 0.201 0.000 0.892 22 L HN 0.186 nan 8.230 nan 0.000 0.431 23 P HA -0.169 nan 4.420 nan 0.000 0.218 23 P C 1.126 178.461 177.300 0.058 0.000 1.148 23 P CA 1.245 64.387 63.100 0.069 0.000 0.822 23 P CB 0.078 31.807 31.700 0.048 0.000 0.784 24 E N -0.590 119.651 120.200 0.069 0.000 2.107 24 E HA -0.103 4.239 4.350 -0.014 0.000 0.191 24 E C 1.939 178.587 176.600 0.080 0.000 0.982 24 E CA 0.951 57.385 56.400 0.057 0.000 0.809 24 E CB -0.530 29.199 29.700 0.048 0.000 0.756 24 E HN 0.200 nan 8.360 nan 0.000 0.459 25 K N 0.338 120.819 120.400 0.134 0.000 2.025 25 K HA -0.048 4.264 4.320 -0.014 0.000 0.207 25 K C 2.210 178.916 176.600 0.176 0.000 1.049 25 K CA 0.924 57.327 56.287 0.193 0.000 0.933 25 K CB -0.068 32.620 32.500 0.314 0.000 0.714 25 K HN -0.011 nan 8.250 nan 0.000 0.438 26 R N 0.600 121.156 120.500 0.094 0.000 2.091 26 R HA -0.159 4.173 4.340 -0.014 0.000 0.238 26 R C 2.330 178.616 176.300 -0.023 0.000 1.136 26 R CA 1.162 57.197 56.100 -0.108 0.000 0.959 26 R CB -0.298 29.860 30.300 -0.237 0.000 0.856 26 R HN 0.103 nan 8.270 nan 0.000 0.437 27 L N 0.772 121.998 121.223 0.006 0.000 2.217 27 L HA -0.127 4.205 4.340 -0.014 0.000 0.211 27 L C 2.648 179.535 176.870 0.029 0.000 1.107 27 L CA 1.988 56.831 54.840 0.006 0.000 0.783 27 L CB -0.502 41.557 42.059 0.001 0.000 0.919 27 L HN 0.029 nan 8.230 nan 0.000 0.442 28 R N -0.112 120.420 120.500 0.052 0.000 2.061 28 R HA 0.043 4.375 4.340 -0.014 0.000 0.230 28 R C 2.258 178.612 176.300 0.089 0.000 1.140 28 R CA 1.513 57.650 56.100 0.061 0.000 0.940 28 R CB -2.300 28.039 30.300 0.065 0.000 0.839 28 R HN 0.552 nan 8.270 nan 0.000 0.429 29 G N 0.911 109.791 108.800 0.132 0.000 2.459 29 G HA2 -0.278 3.674 3.960 -0.014 0.000 0.217 29 G HA3 -0.278 3.674 3.960 -0.014 0.000 0.217 29 G C 1.726 176.774 174.900 0.246 0.000 1.183 29 G CA 0.986 46.230 45.100 0.241 0.000 0.776 29 G HN 0.559 nan 8.290 nan 0.000 0.552 30 K N -0.221 120.247 120.400 0.113 0.000 2.519 30 K HA -0.009 4.302 4.320 -0.014 0.000 0.196 30 K C 2.469 179.100 176.600 0.050 0.000 1.041 30 K CA 1.031 57.321 56.287 0.006 0.000 0.954 30 K CB 0.001 32.483 32.500 -0.030 0.000 0.774 30 K HN 0.249 nan 8.250 nan 0.000 0.480 31 T N 0.899 115.495 114.554 0.070 0.000 2.894 31 T HA 0.056 4.398 4.350 -0.014 0.000 0.258 31 T C 1.637 176.418 174.700 0.135 0.000 1.043 31 T CA 0.558 62.701 62.100 0.071 0.000 1.141 31 T CB 0.101 68.990 68.868 0.035 0.000 0.873 31 T HN 0.094 nan 8.240 nan 0.000 0.449 32 L N 0.867 122.166 121.223 0.126 0.000 2.056 32 L HA -0.017 4.315 4.340 -0.014 0.000 0.207 32 L C 2.653 179.623 176.870 0.168 0.000 1.078 32 L CA 1.132 56.052 54.840 0.134 0.000 0.749 32 L CB -0.551 41.562 42.059 0.090 0.000 0.901 32 L HN 0.306 nan 8.230 nan 0.000 0.433 33 M N -0.887 118.796 119.600 0.140 0.000 2.108 33 M HA -0.313 4.159 4.480 -0.014 0.000 0.261 33 M C 2.458 178.833 176.300 0.125 0.000 1.066 33 M CA 2.078 57.394 55.300 0.027 0.000 1.107 33 M CB -0.284 32.110 32.600 -0.344 0.000 1.356 33 M HN 0.235 nan 8.290 nan 0.000 0.406 34 Y N 0.965 121.297 120.300 0.053 0.000 2.200 34 Y HA -0.218 4.324 4.550 -0.013 0.000 0.290 34 Y C 1.894 177.894 175.900 0.166 0.000 1.137 34 Y CA 2.284 60.454 58.100 0.117 0.000 1.163 34 Y CB -0.252 38.223 38.460 0.025 0.000 0.988 34 Y HN 0.357 nan 8.280 nan 0.000 0.518 35 E N -0.760 119.619 120.200 0.299 0.000 2.208 35 E HA -0.153 4.189 4.350 -0.014 0.000 0.193 35 E C 1.777 178.458 176.600 0.134 0.000 0.988 35 E CA 0.969 57.486 56.400 0.196 0.000 0.828 35 E CB -0.310 29.515 29.700 0.209 0.000 0.763 35 E HN 0.518 nan 8.360 nan 0.000 0.478 36 F N 2.169 122.125 119.950 0.010 0.000 2.039 36 F HA -0.165 4.354 4.527 -0.014 0.000 0.294 36 F C 1.866 177.613 175.800 -0.088 0.000 1.130 36 F CA 1.342 59.326 58.000 -0.027 0.000 1.189 36 F CB -0.178 38.797 39.000 -0.042 0.000 0.983 36 F HN -0.083 nan 8.300 nan 0.000 0.471 37 N N -0.354 118.372 118.700 0.045 0.000 2.258 37 N HA -0.201 4.531 4.740 -0.014 0.000 0.187 37 N C 1.306 176.567 175.510 -0.414 0.000 1.012 37 N CA 1.477 54.411 53.050 -0.193 0.000 0.870 37 N CB -0.588 37.791 38.487 -0.179 0.000 0.977 37 N HN 0.532 nan 8.380 nan 0.000 0.434 38 H N -0.986 117.892 119.070 -0.320 0.000 2.652 38 H HA 0.180 4.728 4.556 -0.013 0.000 0.274 38 H C 0.268 175.481 175.328 -0.191 0.000 1.021 38 H CA -0.143 55.722 56.048 -0.306 0.000 1.187 38 H CB 0.463 29.926 29.762 -0.498 0.000 1.505 38 H HN 0.124 nan 8.280 nan 0.000 0.530 39 S N 0.711 116.338 115.700 -0.122 0.000 2.572 39 S HA -0.035 4.427 4.470 -0.014 0.000 0.279 39 S C 0.185 174.750 174.600 -0.057 0.000 1.341 39 S CA -0.593 57.565 58.200 -0.071 0.000 1.043 39 S CB 1.361 64.483 63.200 -0.129 0.000 0.887 39 S HN 0.357 nan 8.310 nan 0.000 0.516 40 H N 3.613 122.645 119.070 -0.064 0.000 2.764 40 H HA 0.173 4.721 4.556 -0.013 0.000 0.341 40 H C -1.529 173.775 175.328 -0.041 0.000 1.072 40 H CA -1.616 54.405 56.048 -0.045 0.000 1.444 40 H CB 1.216 30.966 29.762 -0.020 0.000 1.458 40 H HN 0.468 nan 8.280 nan 0.000 0.572 41 P HA -0.178 nan 4.420 nan 0.000 0.218 41 P C 1.195 178.561 177.300 0.109 0.000 1.146 41 P CA 1.509 64.587 63.100 -0.037 0.000 0.813 41 P CB 0.127 31.762 31.700 -0.108 0.000 0.778 42 S N -0.877 115.016 115.700 0.322 0.000 2.522 42 S HA -0.024 4.438 4.470 -0.014 0.000 0.227 42 S C 1.167 175.838 174.600 0.117 0.000 0.986 42 S CA 0.186 58.516 58.200 0.216 0.000 0.929 42 S CB -0.833 62.495 63.200 0.214 0.000 0.769 42 S HN 0.241 nan 8.310 nan 0.000 0.529 43 E N 1.757 122.033 120.200 0.127 0.000 2.594 43 E HA 0.181 4.523 4.350 -0.014 0.000 0.300 43 E C 0.702 177.344 176.600 0.070 0.000 1.568 43 E CA -0.259 56.185 56.400 0.074 0.000 1.811 43 E CB 0.006 29.748 29.700 0.070 0.000 1.458 43 E HN 0.273 nan 8.360 nan 0.000 0.470 44 V N 1.216 121.164 119.914 0.056 0.000 2.252 44 V HA -0.335 3.776 4.120 -0.014 0.000 0.249 44 V C 2.236 178.372 176.094 0.071 0.000 1.056 44 V CA 1.904 64.231 62.300 0.045 0.000 1.022 44 V CB -0.297 31.508 31.823 -0.030 0.000 0.641 44 V HN 0.489 nan 8.190 nan 0.000 0.445 45 E N -0.211 120.020 120.200 0.052 0.000 2.058 45 E HA -0.316 4.026 4.350 -0.014 0.000 0.194 45 E C 2.278 178.936 176.600 0.095 0.000 0.997 45 E CA 1.684 58.121 56.400 0.062 0.000 0.801 45 E CB -0.202 29.523 29.700 0.042 0.000 0.746 45 E HN 0.555 nan 8.360 nan 0.000 0.450 46 K N 1.103 121.558 120.400 0.092 0.000 2.020 46 K HA -0.205 4.107 4.320 -0.014 0.000 0.212 46 K C 2.215 178.919 176.600 0.174 0.000 1.050 46 K CA 1.624 57.976 56.287 0.109 0.000 0.929 46 K CB 0.008 32.560 32.500 0.086 0.000 0.714 46 K HN -0.039 nan 8.250 nan 0.000 0.443 47 R N 0.453 121.074 120.500 0.201 0.000 2.091 47 R HA -0.140 4.192 4.340 -0.014 0.000 0.238 47 R C 2.327 178.898 176.300 0.452 0.000 1.136 47 R CA 1.809 58.132 56.100 0.371 0.000 0.959 47 R CB -0.287 30.200 30.300 0.312 0.000 0.856 47 R HN 0.399 nan 8.270 nan 0.000 0.437 48 E N 0.266 120.656 120.200 0.316 0.000 2.171 48 E HA -0.176 4.166 4.350 -0.014 0.000 0.197 48 E C 1.932 178.641 176.600 0.180 0.000 0.997 48 E CA 1.794 58.345 56.400 0.251 0.000 0.810 48 E CB 0.078 29.868 29.700 0.150 0.000 0.738 48 E HN 0.405 nan 8.360 nan 0.000 0.467 49 S N 0.324 116.114 115.700 0.150 0.000 2.456 49 S HA 0.045 4.507 4.470 -0.014 0.000 0.224 49 S C 2.049 176.693 174.600 0.073 0.000 1.035 49 S CA -0.004 58.253 58.200 0.096 0.000 0.940 49 S CB -0.190 63.056 63.200 0.077 0.000 0.799 49 S HN 0.113 nan 8.310 nan 0.000 0.508 50 L N 1.173 122.465 121.223 0.115 0.000 2.083 50 L HA -0.035 4.297 4.340 -0.014 0.000 0.209 50 L C 2.382 179.175 176.870 -0.129 0.000 1.083 50 L CA 1.186 56.060 54.840 0.056 0.000 0.752 50 L CB -0.566 41.631 42.059 0.230 0.000 0.899 50 L HN 0.302 nan 8.230 nan 0.000 0.433 51 I N 0.232 120.744 120.570 -0.096 0.000 2.179 51 I HA -0.318 3.844 4.170 -0.014 0.000 0.242 51 I C 3.145 179.176 176.117 -0.143 0.000 1.088 51 I CA 1.663 62.830 61.300 -0.223 0.000 1.357 51 I CB -0.553 37.469 38.000 0.037 0.000 1.051 51 I HN 0.216 nan 8.210 nan 0.000 0.409 52 K N 0.499 120.888 120.400 -0.018 0.000 2.097 52 K HA -0.212 4.099 4.320 -0.014 0.000 0.206 52 K C 1.902 178.472 176.600 -0.051 0.000 1.049 52 K CA 1.757 58.047 56.287 0.005 0.000 0.933 52 K CB -0.889 31.631 32.500 0.033 0.000 0.717 52 K HN 0.452 nan 8.250 nan 0.000 0.442 53 E N -0.557 119.596 120.200 -0.078 0.000 2.028 53 E HA -0.079 4.263 4.350 -0.014 0.000 0.191 53 E C 2.354 178.842 176.600 -0.187 0.000 0.988 53 E CA 1.356 57.702 56.400 -0.090 0.000 0.799 53 E CB -0.121 29.550 29.700 -0.049 0.000 0.755 53 E HN 0.590 nan 8.360 nan 0.000 0.447 54 M N 0.009 119.387 119.600 -0.371 0.000 2.080 54 M HA -0.137 4.335 4.480 -0.014 0.000 0.260 54 M C 0.254 176.158 176.300 -0.660 0.000 1.068 54 M CA 1.188 56.127 55.300 -0.601 0.000 1.109 54 M CB -0.158 31.826 32.600 -1.026 0.000 1.342 54 M HN -0.084 nan 8.290 nan 0.000 0.405 55 F N -0.829 118.928 119.950 -0.321 0.000 2.377 55 F HA 0.376 4.896 4.527 -0.013 0.000 0.328 55 F C 1.206 176.844 175.800 -0.271 0.000 1.094 55 F CA -0.996 56.785 58.000 -0.365 0.000 1.093 55 F CB 0.206 38.991 39.000 -0.357 0.000 1.214 55 F HN -0.056 nan 8.300 nan 0.000 0.518 56 A N 1.057 123.796 122.820 -0.136 0.000 1.933 56 A HA 0.053 4.365 4.320 -0.014 0.000 0.218 56 A C 0.706 178.282 177.584 -0.014 0.000 1.175 56 A CA 1.396 53.354 52.037 -0.131 0.000 0.628 56 A CB -0.548 18.278 19.000 -0.291 0.000 0.814 56 A HN 0.665 nan 8.150 nan 0.000 0.444 57 T N -0.709 113.828 114.554 -0.027 0.000 2.971 57 T HA 0.558 4.900 4.350 -0.014 0.000 0.304 57 T C -1.280 173.422 174.700 0.003 0.000 1.038 57 T CA -0.359 61.774 62.100 0.055 0.000 1.007 57 T CB 1.946 70.920 68.868 0.177 0.000 1.055 57 T HN 0.156 nan 8.240 nan 0.000 0.451 58 V N 1.886 121.818 119.914 0.029 0.000 2.655 58 V HA 0.717 4.829 4.120 -0.014 0.000 0.301 58 V C 0.694 176.816 176.094 0.046 0.000 1.082 58 V CA -0.961 61.359 62.300 0.033 0.000 0.899 58 V CB 1.779 33.668 31.823 0.110 0.000 1.014 58 V HN 1.048 nan 8.190 nan 0.000 0.429 59 G N 2.614 111.438 108.800 0.041 0.000 2.553 59 G HA2 0.587 4.539 3.960 -0.014 0.000 0.278 59 G HA3 0.587 4.539 3.960 -0.014 0.000 0.278 59 G C 0.059 175.009 174.900 0.083 0.000 1.349 59 G CA 0.384 45.517 45.100 0.055 0.000 1.037 59 G HN 1.081 nan 8.290 nan 0.000 0.508 60 E N -0.617 119.629 120.200 0.076 0.000 2.392 60 E HA 0.329 4.671 4.350 -0.014 0.000 0.259 60 E C 0.648 177.312 176.600 0.107 0.000 1.108 60 E CA -0.119 56.330 56.400 0.081 0.000 0.916 60 E CB -0.106 29.628 29.700 0.057 0.000 0.989 60 E HN 0.677 nan 8.360 nan 0.000 0.432 61 N N -1.537 117.229 118.700 0.109 0.000 2.696 61 N HA -0.105 4.626 4.740 -0.014 0.000 0.256 61 N C -0.527 175.102 175.510 0.198 0.000 1.031 61 N CA 0.899 54.024 53.050 0.124 0.000 0.730 61 N CB -1.644 36.895 38.487 0.086 0.000 0.894 61 N HN 1.193 nan 8.380 nan 0.000 0.544 62 A N 0.303 123.276 122.820 0.254 0.000 2.317 62 A HA 0.719 5.031 4.320 -0.014 0.000 0.327 62 A C -0.499 177.379 177.584 0.489 0.000 1.178 62 A CA -0.612 51.642 52.037 0.362 0.000 0.817 62 A CB 1.663 20.869 19.000 0.344 0.000 1.189 62 A HN 0.457 nan 8.150 nan 0.000 0.489 63 W N 2.623 124.011 121.300 0.147 0.000 3.022 63 W HA 0.588 5.239 4.660 -0.014 0.000 0.335 63 W C -2.288 174.189 176.519 -0.071 0.000 1.133 63 W CA -0.720 56.673 57.345 0.080 0.000 1.219 63 W CB 2.020 31.551 29.460 0.119 0.000 1.409 63 W HN 0.537 nan 8.180 nan 0.000 0.507 64 V N 4.573 123.896 119.914 -0.986 0.000 2.612 64 V HA 0.142 4.254 4.120 -0.014 0.000 0.301 64 V C -0.308 175.067 176.094 -1.199 0.000 1.059 64 V CA -0.844 60.943 62.300 -0.855 0.000 0.886 64 V CB 1.591 33.280 31.823 -0.223 0.000 1.007 64 V HN 0.421 nan 8.190 nan 0.000 0.426 65 E N 6.695 126.293 120.200 -1.003 0.000 2.166 65 E HA 0.272 4.614 4.350 -0.014 0.000 0.279 65 E C -2.371 174.086 176.600 -0.237 0.000 1.095 65 E CA -1.970 54.022 56.400 -0.680 0.000 0.888 65 E CB 1.402 30.633 29.700 -0.782 0.000 1.041 65 E HN 0.394 nan 8.360 nan 0.000 0.414 66 P HA 0.134 nan 4.420 nan 0.000 0.269 66 P C -2.499 174.825 177.300 0.040 0.000 1.215 66 P CA -1.261 61.810 63.100 -0.047 0.000 0.780 66 P CB -0.048 31.451 31.700 -0.335 0.000 0.898 67 P HA 0.233 nan 4.420 nan 0.000 0.279 67 P C -0.876 176.256 177.300 -0.280 0.000 1.252 67 P CA -0.296 62.672 63.100 -0.221 0.000 0.811 67 P CB 1.058 32.564 31.700 -0.323 0.000 1.035 68 V N 2.667 122.309 119.914 -0.454 0.000 2.876 68 V HA 0.594 4.706 4.120 -0.014 0.000 0.312 68 V C -1.703 174.010 176.094 -0.635 0.000 1.085 68 V CA -0.683 61.434 62.300 -0.304 0.000 0.945 68 V CB 1.611 33.445 31.823 0.018 0.000 1.017 68 V HN 0.397 nan 8.190 nan 0.000 0.428 69 Y N 6.201 126.517 120.300 0.026 0.000 2.457 69 Y HA 0.816 5.358 4.550 -0.014 0.000 0.343 69 Y C -0.312 175.594 175.900 0.010 0.000 0.994 69 Y CA -0.892 57.122 58.100 -0.143 0.000 1.031 69 Y CB 1.944 40.357 38.460 -0.077 0.000 1.246 69 Y HN 0.721 nan 8.280 nan 0.000 0.449 70 F N -2.572 117.504 119.950 0.211 0.000 2.711 70 F HA 0.670 5.189 4.527 -0.014 0.000 0.313 70 F C 0.189 176.036 175.800 0.079 0.000 1.141 70 F CA -1.222 56.865 58.000 0.146 0.000 0.941 70 F CB 1.021 40.119 39.000 0.165 0.000 1.349 70 F HN 0.210 nan 8.300 nan 0.000 0.464 71 S N -0.898 114.987 115.700 0.308 0.000 2.404 71 S HA 0.086 4.548 4.470 -0.014 0.000 0.223 71 S C 0.811 175.329 174.600 -0.138 0.000 1.040 71 S CA 0.927 59.136 58.200 0.016 0.000 0.957 71 S CB -0.139 63.053 63.200 -0.012 0.000 0.826 71 S HN 0.737 nan 8.310 nan 0.000 0.491 72 Y N 0.036 120.539 120.300 0.340 0.000 2.740 72 Y HA 0.470 5.011 4.550 -0.014 0.000 0.257 72 Y C 2.260 178.260 175.900 0.166 0.000 1.064 72 Y CA 0.324 58.563 58.100 0.231 0.000 1.351 72 Y CB -0.293 38.227 38.460 0.101 0.000 1.439 72 Y HN 0.312 nan 8.280 nan 0.000 0.488 73 G N -0.381 108.441 108.800 0.038 0.000 2.399 73 G HA2 -0.345 3.607 3.960 -0.014 0.000 0.216 73 G HA3 -0.345 3.607 3.960 -0.014 0.000 0.216 73 G C 1.145 175.903 174.900 -0.236 0.000 1.096 73 G CA 0.556 45.281 45.100 -0.624 0.000 0.650 73 G HN 0.533 nan 8.290 nan 0.000 0.512 74 S N 0.525 116.173 115.700 -0.088 0.000 2.720 74 S HA 0.227 4.689 4.470 -0.014 0.000 0.222 74 S C 1.176 175.677 174.600 -0.165 0.000 0.958 74 S CA 1.011 59.148 58.200 -0.106 0.000 0.943 74 S CB 0.038 63.222 63.200 -0.026 0.000 0.779 74 S HN 0.431 nan 8.310 nan 0.000 0.526 75 N N 0.760 119.359 118.700 -0.170 0.000 2.177 75 N HA 0.381 5.112 4.740 -0.014 0.000 0.218 75 N C -0.668 174.652 175.510 -0.316 0.000 1.182 75 N CA -0.032 52.912 53.050 -0.176 0.000 0.882 75 N CB 0.633 39.093 38.487 -0.046 0.000 1.052 75 N HN 0.457 nan 8.380 nan 0.000 0.519 76 I N 1.617 121.926 120.570 -0.434 0.000 2.321 76 I HA 0.162 4.323 4.170 -0.014 0.000 0.291 76 I C -0.266 175.457 176.117 -0.656 0.000 0.998 76 I CA -0.435 60.586 61.300 -0.465 0.000 1.227 76 I CB 0.836 38.546 38.000 -0.485 0.000 1.368 76 I HN -0.091 nan 8.210 nan 0.000 0.466 77 H N 7.545 126.465 119.070 -0.249 0.000 2.718 77 H HA 0.473 5.020 4.556 -0.014 0.000 0.295 77 H C -0.451 174.710 175.328 -0.280 0.000 1.051 77 H CA -0.460 55.460 56.048 -0.213 0.000 1.260 77 H CB 1.427 31.099 29.762 -0.150 0.000 1.403 77 H HN 0.427 nan 8.280 nan 0.000 0.488 78 I N 1.677 122.080 120.570 -0.279 0.000 2.428 78 I HA 0.243 4.404 4.170 -0.014 0.000 0.296 78 I C 1.358 177.366 176.117 -0.181 0.000 0.985 78 I CA -0.256 60.814 61.300 -0.384 0.000 1.260 78 I CB 1.617 39.197 38.000 -0.700 0.000 1.389 78 I HN 0.549 nan 8.210 nan 0.000 0.484 79 G N 4.993 113.713 108.800 -0.134 0.000 2.546 79 G HA2 0.361 4.313 3.960 -0.014 0.000 0.239 79 G HA3 0.361 4.313 3.960 -0.014 0.000 0.239 79 G C -0.090 174.828 174.900 0.031 0.000 1.476 79 G CA -0.566 44.517 45.100 -0.028 0.000 1.064 79 G HN 0.497 nan 8.290 nan 0.000 0.561 80 R N 0.221 120.758 120.500 0.062 0.000 2.459 80 R HA 0.191 4.523 4.340 -0.014 0.000 0.281 80 R C -0.225 176.158 176.300 0.140 0.000 1.050 80 R CA -0.333 55.822 56.100 0.090 0.000 1.055 80 R CB 0.366 30.704 30.300 0.064 0.000 1.045 80 R HN 0.573 nan 8.270 nan 0.000 0.495 81 N N 1.814 120.606 118.700 0.154 0.000 2.642 81 N HA -0.267 4.465 4.740 -0.014 0.000 0.269 81 N C -1.189 174.464 175.510 0.238 0.000 1.073 81 N CA 0.924 54.073 53.050 0.165 0.000 0.748 81 N CB -0.859 37.688 38.487 0.102 0.000 0.894 81 N HN 0.369 nan 8.380 nan 0.000 0.548 82 F N 1.855 121.872 119.950 0.112 0.000 2.415 82 F HA 0.512 5.030 4.527 -0.014 0.000 0.348 82 F C -0.492 175.414 175.800 0.177 0.000 1.119 82 F CA -1.072 56.991 58.000 0.106 0.000 1.069 82 F CB 0.782 39.803 39.000 0.035 0.000 1.124 82 F HN 0.185 nan 8.300 nan 0.000 0.472 83 Y N 5.286 125.196 120.300 -0.649 0.000 2.350 83 Y HA 0.736 5.278 4.550 -0.013 0.000 0.338 83 Y C -1.395 173.975 175.900 -0.883 0.000 0.961 83 Y CA -0.887 56.877 58.100 -0.560 0.000 1.100 83 Y CB 1.376 39.715 38.460 -0.203 0.000 1.179 83 Y HN 0.849 nan 8.280 nan 0.000 0.454 84 A N 5.957 127.935 122.820 -1.404 0.000 2.359 84 A HA 0.476 4.788 4.320 -0.014 0.000 0.303 84 A C -1.218 175.785 177.584 -0.968 0.000 1.066 84 A CA -0.886 50.595 52.037 -0.926 0.000 0.730 84 A CB 1.002 19.659 19.000 -0.571 0.000 1.211 84 A HN 0.774 nan 8.150 nan 0.000 0.439 85 N N 0.639 118.998 118.700 -0.568 0.000 2.447 85 N HA 0.559 5.291 4.740 -0.014 0.000 0.271 85 N C -0.258 175.093 175.510 -0.265 0.000 1.226 85 N CA -0.612 52.150 53.050 -0.481 0.000 0.980 85 N CB 0.076 38.477 38.487 -0.145 0.000 1.206 85 N HN 0.399 nan 8.380 nan 0.000 0.558 86 F N 1.259 121.157 119.950 -0.087 0.000 2.569 86 F HA -0.169 4.350 4.527 -0.014 0.000 0.372 86 F C 1.578 177.374 175.800 -0.006 0.000 1.053 86 F CA 0.417 58.387 58.000 -0.050 0.000 1.282 86 F CB -0.402 38.593 39.000 -0.008 0.000 0.956 86 F HN 0.460 nan 8.300 nan 0.000 0.591 87 N N 0.180 119.013 118.700 0.223 0.000 2.727 87 N HA -0.246 4.486 4.740 -0.014 0.000 0.249 87 N C -0.664 174.958 175.510 0.186 0.000 1.048 87 N CA 0.295 53.473 53.050 0.214 0.000 0.714 87 N CB -1.092 37.522 38.487 0.211 0.000 0.959 87 N HN 0.512 nan 8.380 nan 0.000 0.544 88 L N 0.775 122.078 121.223 0.132 0.000 2.361 88 L HA 0.237 4.569 4.340 -0.014 0.000 0.278 88 L C 0.094 177.086 176.870 0.203 0.000 1.113 88 L CA 0.458 55.380 54.840 0.136 0.000 0.849 88 L CB 0.808 42.931 42.059 0.106 0.000 1.155 88 L HN 0.103 nan 8.230 nan 0.000 0.452 89 T N 7.225 121.897 114.554 0.196 0.000 2.770 89 T HA 0.585 4.927 4.350 -0.014 0.000 0.283 89 T C -0.130 174.677 174.700 0.178 0.000 0.988 89 T CA -0.097 62.137 62.100 0.224 0.000 0.957 89 T CB 0.574 69.540 68.868 0.164 0.000 0.930 89 T HN 0.461 nan 8.240 nan 0.000 0.443 90 I N 3.265 123.969 120.570 0.223 0.000 2.439 90 I HA 0.292 4.454 4.170 -0.014 0.000 0.283 90 I C -0.291 175.951 176.117 0.209 0.000 1.023 90 I CA -1.054 60.355 61.300 0.182 0.000 1.100 90 I CB 1.869 39.957 38.000 0.147 0.000 1.238 90 I HN 0.293 nan 8.210 nan 0.000 0.445 91 V N 5.569 125.576 119.914 0.155 0.000 2.276 91 V HA 0.043 4.154 4.120 -0.014 0.000 0.249 91 V C 0.282 176.484 176.094 0.179 0.000 1.160 91 V CA -0.363 62.033 62.300 0.159 0.000 1.042 91 V CB -0.067 31.820 31.823 0.107 0.000 1.224 91 V HN 0.726 nan 8.190 nan 0.000 0.496 92 D N 2.129 122.670 120.400 0.234 0.000 2.943 92 D HA 0.062 4.694 4.640 -0.014 0.000 0.249 92 D C 0.428 176.916 176.300 0.313 0.000 1.231 92 D CA -0.465 53.665 54.000 0.216 0.000 0.979 92 D CB 0.637 41.528 40.800 0.151 0.000 1.053 92 D HN 0.385 nan 8.370 nan 0.000 0.504 93 D N -0.102 120.482 120.400 0.306 0.000 2.312 93 D HA -0.091 4.541 4.640 -0.014 0.000 0.211 93 D C -0.081 176.298 176.300 0.132 0.000 0.964 93 D CA 0.816 54.998 54.000 0.303 0.000 0.877 93 D CB 0.366 41.375 40.800 0.349 0.000 0.924 93 D HN 0.365 nan 8.370 nan 0.000 0.515 94 Y N 0.029 120.318 120.300 -0.018 0.000 2.829 94 Y HA 0.144 4.686 4.550 -0.013 0.000 0.322 94 Y C -0.516 175.373 175.900 -0.018 0.000 1.357 94 Y CA -1.515 56.541 58.100 -0.073 0.000 1.081 94 Y CB 0.637 39.047 38.460 -0.083 0.000 1.339 94 Y HN -0.390 nan 8.280 nan 0.000 0.469 95 T N 2.717 116.963 114.554 -0.513 0.000 2.866 95 T HA 0.395 4.737 4.350 -0.014 0.000 0.293 95 T C -0.581 174.023 174.700 -0.160 0.000 1.005 95 T CA 0.196 62.087 62.100 -0.347 0.000 1.162 95 T CB -0.397 68.150 68.868 -0.535 0.000 0.968 95 T HN 0.348 nan 8.240 nan 0.000 0.530 96 V N 4.175 124.047 119.914 -0.070 0.000 2.483 96 V HA 0.443 4.555 4.120 -0.014 0.000 0.297 96 V C 0.039 176.095 176.094 -0.063 0.000 1.027 96 V CA -0.762 61.499 62.300 -0.064 0.000 0.855 96 V CB 2.183 33.963 31.823 -0.073 0.000 0.995 96 V HN 1.008 nan 8.190 nan 0.000 0.424 97 T N 6.414 120.931 114.554 -0.062 0.000 2.847 97 T HA 0.660 5.002 4.350 -0.014 0.000 0.291 97 T C -0.447 174.205 174.700 -0.081 0.000 0.998 97 T CA -0.153 61.910 62.100 -0.062 0.000 0.967 97 T CB 1.062 69.897 68.868 -0.055 0.000 0.954 97 T HN 0.365 nan 8.240 nan 0.000 0.441 98 I N 2.649 123.139 120.570 -0.133 0.000 2.378 98 I HA 0.503 4.665 4.170 -0.014 0.000 0.291 98 I C 1.253 177.325 176.117 -0.075 0.000 0.992 98 I CA -0.505 60.725 61.300 -0.117 0.000 1.154 98 I CB 1.553 39.408 38.000 -0.241 0.000 1.315 98 I HN 0.721 nan 8.210 nan 0.000 0.448 99 G N 4.667 113.461 108.800 -0.010 0.000 2.447 99 G HA2 0.100 4.051 3.960 -0.014 0.000 0.269 99 G HA3 0.100 4.051 3.960 -0.014 0.000 0.269 99 G C -0.301 174.624 174.900 0.042 0.000 1.455 99 G CA -0.407 44.700 45.100 0.012 0.000 1.061 99 G HN 0.542 nan 8.290 nan 0.000 0.545 100 D N 0.330 120.762 120.400 0.053 0.000 2.312 100 D HA 0.149 4.781 4.640 -0.014 0.000 0.248 100 D C 0.097 176.457 176.300 0.100 0.000 1.086 100 D CA -0.222 53.824 54.000 0.076 0.000 0.948 100 D CB 0.593 41.425 40.800 0.053 0.000 1.162 100 D HN 0.381 nan 8.370 nan 0.000 0.446 101 N N -0.217 118.553 118.700 0.117 0.000 2.705 101 N HA -0.162 4.570 4.740 -0.014 0.000 0.255 101 N C -0.897 174.690 175.510 0.128 0.000 1.008 101 N CA 0.327 53.440 53.050 0.105 0.000 0.742 101 N CB -1.101 37.422 38.487 0.060 0.000 0.906 101 N HN 0.137 nan 8.380 nan 0.000 0.541 102 V N 1.250 121.285 119.914 0.202 0.000 2.427 102 V HA 0.438 4.550 4.120 -0.014 0.000 0.286 102 V C 0.678 176.884 176.094 0.187 0.000 1.034 102 V CA -0.600 61.838 62.300 0.230 0.000 0.893 102 V CB 1.887 33.896 31.823 0.310 0.000 0.982 102 V HN 0.162 nan 8.190 nan 0.000 0.452 103 L N 6.355 127.690 121.223 0.187 0.000 2.313 103 L HA 0.626 4.958 4.340 -0.014 0.000 0.283 103 L C -0.599 176.430 176.870 0.266 0.000 1.013 103 L CA -0.236 54.710 54.840 0.177 0.000 0.816 103 L CB 1.590 43.715 42.059 0.110 0.000 1.236 103 L HN 0.447 nan 8.230 nan 0.000 0.419 104 I N 2.751 123.400 120.570 0.132 0.000 2.410 104 I HA 0.497 4.659 4.170 -0.014 0.000 0.286 104 I C 0.425 176.620 176.117 0.130 0.000 1.009 104 I CA -0.490 60.888 61.300 0.129 0.000 1.111 104 I CB 1.932 39.967 38.000 0.059 0.000 1.262 104 I HN 0.692 nan 8.210 nan 0.000 0.443 105 A N 8.312 131.253 122.820 0.201 0.000 2.310 105 A HA 0.588 4.900 4.320 -0.014 0.000 0.260 105 A C -2.436 175.232 177.584 0.140 0.000 1.112 105 A CA -1.033 51.125 52.037 0.200 0.000 0.804 105 A CB -0.465 18.665 19.000 0.218 0.000 1.081 105 A HN 0.419 nan 8.150 nan 0.000 0.499 106 P HA 0.099 nan 4.420 nan 0.000 0.269 106 P C -0.586 176.841 177.300 0.211 0.000 1.215 106 P CA -0.091 63.131 63.100 0.204 0.000 0.780 106 P CB 0.147 32.025 31.700 0.295 0.000 0.898 107 N N -1.555 117.246 118.700 0.169 0.000 2.714 107 N HA -0.124 4.608 4.740 -0.014 0.000 0.253 107 N C -0.808 174.740 175.510 0.064 0.000 1.024 107 N CA 0.549 53.647 53.050 0.080 0.000 0.726 107 N CB -1.550 36.910 38.487 -0.044 0.000 0.908 107 N HN 0.146 nan 8.380 nan 0.000 0.542 108 V N 0.491 120.458 119.914 0.088 0.000 2.612 108 V HA 0.513 4.625 4.120 -0.014 0.000 0.301 108 V C 0.710 176.848 176.094 0.073 0.000 1.046 108 V CA -0.150 62.197 62.300 0.079 0.000 0.946 108 V CB 2.257 34.132 31.823 0.086 0.000 1.003 108 V HN 0.265 nan 8.190 nan 0.000 0.459 109 T N 5.639 120.229 114.554 0.061 0.000 2.881 109 T HA 0.628 4.970 4.350 -0.014 0.000 0.291 109 T C -0.704 174.034 174.700 0.063 0.000 0.990 109 T CA -0.316 61.821 62.100 0.062 0.000 0.976 109 T CB 0.912 69.803 68.868 0.039 0.000 0.970 109 T HN 0.332 nan 8.240 nan 0.000 0.438 110 L N 2.086 123.354 121.223 0.074 0.000 2.334 110 L HA 0.858 5.190 4.340 -0.014 0.000 0.276 110 L C 0.114 177.030 176.870 0.076 0.000 1.014 110 L CA -0.810 54.071 54.840 0.069 0.000 0.815 110 L CB 2.045 44.141 42.059 0.061 0.000 1.268 110 L HN 0.634 nan 8.230 nan 0.000 0.428 111 S N 0.522 116.267 115.700 0.075 0.000 2.545 111 S HA 0.204 4.666 4.470 -0.014 0.000 0.259 111 S C 0.270 174.925 174.600 0.091 0.000 1.092 111 S CA -0.666 57.581 58.200 0.078 0.000 1.054 111 S CB 1.286 64.521 63.200 0.059 0.000 1.146 111 S HN 0.447 nan 8.310 nan 0.000 0.447 112 V N 2.052 122.032 119.914 0.110 0.000 3.141 112 V HA 0.241 4.353 4.120 -0.014 0.000 0.265 112 V C 0.766 176.940 176.094 0.134 0.000 1.126 112 V CA 0.873 63.265 62.300 0.154 0.000 1.141 112 V CB -1.036 30.889 31.823 0.169 0.000 0.743 112 V HN 0.745 nan 8.190 nan 0.000 0.492 113 T N 1.305 115.880 114.554 0.035 0.000 2.829 113 T HA 0.735 5.077 4.350 -0.014 0.000 0.282 113 T C 0.240 174.735 174.700 -0.342 0.000 0.990 113 T CA 0.303 62.313 62.100 -0.149 0.000 1.028 113 T CB 1.461 70.247 68.868 -0.136 0.000 0.951 113 T HN 0.662 nan 8.240 nan 0.000 0.460 114 G N 0.882 109.169 108.800 -0.855 0.000 2.733 114 G HA2 0.630 4.582 3.960 -0.014 0.000 0.288 114 G HA3 0.630 4.582 3.960 -0.014 0.000 0.288 114 G C -1.651 172.558 174.900 -1.151 0.000 1.373 114 G CA -0.668 43.897 45.100 -0.893 0.000 0.895 114 G HN 0.703 nan 8.290 nan 0.000 0.479 115 H N 0.226 119.120 119.070 -0.294 0.000 2.572 115 H HA 0.391 4.939 4.556 -0.014 0.000 0.359 115 H C -2.136 173.342 175.328 0.250 0.000 1.134 115 H CA -1.185 54.831 56.048 -0.054 0.000 1.187 115 H CB 2.442 32.181 29.762 -0.038 0.000 1.597 115 H HN 0.299 nan 8.280 nan 0.000 0.524 116 P HA -0.059 nan 4.420 nan 0.000 0.266 116 P C 1.170 178.613 177.300 0.238 0.000 1.195 116 P CA 0.004 63.293 63.100 0.315 0.000 0.768 116 P CB 1.296 33.125 31.700 0.214 0.000 0.838 117 V N 2.050 122.083 119.914 0.197 0.000 2.287 117 V HA -0.211 3.901 4.120 -0.014 0.000 0.248 117 V C 1.437 177.609 176.094 0.130 0.000 1.053 117 V CA 1.592 63.978 62.300 0.144 0.000 1.027 117 V CB -1.594 30.296 31.823 0.112 0.000 0.646 117 V HN 0.675 nan 8.190 nan 0.000 0.447 118 H N 0.226 119.341 119.070 0.076 0.000 3.046 118 H HA 0.012 4.559 4.556 -0.014 0.000 0.303 118 H C 1.371 176.721 175.328 0.036 0.000 1.002 118 H CA 0.212 56.293 56.048 0.055 0.000 1.460 118 H CB 0.251 30.015 29.762 0.003 0.000 1.493 118 H HN 0.634 nan 8.280 nan 0.000 0.559 119 H N 1.663 120.739 119.070 0.009 0.000 2.573 119 H HA 0.007 4.555 4.556 -0.014 0.000 0.279 119 H C 1.161 176.570 175.328 0.134 0.000 1.066 119 H CA 0.908 56.986 56.048 0.050 0.000 1.179 119 H CB 0.203 29.949 29.762 -0.027 0.000 1.303 119 H HN 0.711 nan 8.280 nan 0.000 0.626 120 E N -0.010 120.112 120.200 -0.130 0.000 2.485 120 E HA 0.201 4.543 4.350 -0.014 0.000 0.213 120 E C 1.331 177.892 176.600 -0.064 0.000 0.923 120 E CA -0.038 56.250 56.400 -0.185 0.000 1.054 120 E CB 0.307 29.886 29.700 -0.203 0.000 1.077 120 E HN 0.534 nan 8.360 nan 0.000 0.509 121 L N 0.769 121.994 121.223 0.003 0.000 2.509 121 L HA 0.147 4.479 4.340 -0.014 0.000 0.222 121 L C 1.175 178.072 176.870 0.045 0.000 1.123 121 L CA 0.492 55.342 54.840 0.016 0.000 0.856 121 L CB 0.071 42.159 42.059 0.050 0.000 0.985 121 L HN 0.072 nan 8.230 nan 0.000 0.456 122 R N -1.672 118.861 120.500 0.054 0.000 2.690 122 R HA 0.192 4.524 4.340 -0.014 0.000 0.419 122 R C 0.990 177.313 176.300 0.039 0.000 1.090 122 R CA -0.292 55.845 56.100 0.061 0.000 1.064 122 R CB -0.080 30.275 30.300 0.093 0.000 1.391 122 R HN -0.047 nan 8.270 nan 0.000 0.586 123 K N 1.044 121.460 120.400 0.026 0.000 2.211 123 K HA -0.019 4.293 4.320 -0.014 0.000 0.204 123 K C 0.321 176.934 176.600 0.022 0.000 1.047 123 K CA 1.142 57.446 56.287 0.029 0.000 0.935 123 K CB 0.094 32.604 32.500 0.016 0.000 0.728 123 K HN 0.362 nan 8.250 nan 0.000 0.452 124 N N -0.273 118.437 118.700 0.017 0.000 2.416 124 N HA 0.073 4.805 4.740 -0.014 0.000 0.267 124 N C -0.430 175.088 175.510 0.013 0.000 1.294 124 N CA 0.328 53.386 53.050 0.013 0.000 0.891 124 N CB 1.623 40.117 38.487 0.013 0.000 1.238 124 N HN 0.179 nan 8.380 nan 0.000 0.508 125 G N 1.659 110.469 108.800 0.016 0.000 2.351 125 G HA2 -0.273 3.679 3.960 -0.014 0.000 0.297 125 G HA3 -0.273 3.679 3.960 -0.014 0.000 0.297 125 G C -0.222 174.719 174.900 0.069 0.000 1.054 125 G CA 0.103 45.228 45.100 0.041 0.000 1.123 125 G HN 0.334 nan 8.290 nan 0.000 0.512 126 E N 0.001 120.235 120.200 0.056 0.000 2.354 126 E HA 0.703 5.045 4.350 -0.014 0.000 0.269 126 E C 1.200 177.717 176.600 -0.138 0.000 1.036 126 E CA -0.034 56.331 56.400 -0.058 0.000 0.876 126 E CB 0.546 30.235 29.700 -0.018 0.000 1.009 126 E HN 0.628 nan 8.360 nan 0.000 0.416 127 M N 1.278 120.569 119.600 -0.514 0.000 2.667 127 M HA 0.593 5.065 4.480 -0.014 0.000 0.286 127 M C -1.335 174.595 176.300 -0.616 0.000 1.270 127 M CA -1.153 53.721 55.300 -0.709 0.000 0.826 127 M CB 1.733 33.777 32.600 -0.927 0.000 1.743 127 M HN 0.464 nan 8.290 nan 0.000 0.460 128 Y N -1.821 118.307 120.300 -0.287 0.000 2.576 128 Y HA 0.889 5.431 4.550 -0.014 0.000 0.346 128 Y C -1.169 174.753 175.900 0.037 0.000 1.018 128 Y CA -1.093 56.986 58.100 -0.034 0.000 1.050 128 Y CB 1.725 40.229 38.460 0.074 0.000 1.280 128 Y HN 0.735 nan 8.280 nan 0.000 0.474 129 S N 1.834 117.586 115.700 0.088 0.000 2.571 129 S HA 0.717 5.179 4.470 -0.014 0.000 0.284 129 S C -1.864 172.559 174.600 -0.293 0.000 1.128 129 S CA -0.608 57.606 58.200 0.023 0.000 0.970 129 S CB 0.599 63.882 63.200 0.138 0.000 1.039 129 S HN 0.507 nan 8.310 nan 0.000 0.485 130 F N 3.772 123.915 119.950 0.321 0.000 2.539 130 F HA 0.453 4.972 4.527 -0.013 0.000 0.318 130 F C -2.275 173.637 175.800 0.188 0.000 1.135 130 F CA -2.073 56.093 58.000 0.276 0.000 0.915 130 F CB 1.882 41.011 39.000 0.216 0.000 1.176 130 F HN 0.275 nan 8.300 nan 0.000 0.440 131 P HA 0.090 nan 4.420 nan 0.000 0.264 131 P C -0.388 176.954 177.300 0.069 0.000 1.183 131 P CA 0.485 63.603 63.100 0.029 0.000 0.763 131 P CB 1.083 32.697 31.700 -0.143 0.000 0.807 132 I N 2.318 122.907 120.570 0.032 0.000 2.498 132 I HA 0.318 4.480 4.170 -0.014 0.000 0.301 132 I C 0.492 176.610 176.117 0.001 0.000 0.984 132 I CA -0.223 61.098 61.300 0.035 0.000 1.204 132 I CB 1.677 39.701 38.000 0.041 0.000 1.362 132 I HN 0.201 nan 8.210 nan 0.000 0.471 133 T N 6.161 120.719 114.554 0.007 0.000 2.985 133 T HA 0.432 4.774 4.350 -0.014 0.000 0.315 133 T C -0.474 174.230 174.700 0.007 0.000 1.001 133 T CA -0.341 61.756 62.100 -0.006 0.000 1.016 133 T CB 0.608 69.472 68.868 -0.008 0.000 0.993 133 T HN 0.113 nan 8.240 nan 0.000 0.454 134 I N 3.366 123.939 120.570 0.004 0.000 2.315 134 I HA 0.394 4.556 4.170 -0.014 0.000 0.291 134 I C 1.311 177.444 176.117 0.027 0.000 1.006 134 I CA -0.505 60.811 61.300 0.026 0.000 1.265 134 I CB 0.471 38.495 38.000 0.039 0.000 1.387 134 I HN 0.658 nan 8.210 nan 0.000 0.475 135 G N 6.524 115.346 108.800 0.037 0.000 2.570 135 G HA2 0.100 4.052 3.960 -0.014 0.000 0.276 135 G HA3 0.100 4.052 3.960 -0.014 0.000 0.276 135 G C 0.256 175.186 174.900 0.050 0.000 1.346 135 G CA -0.583 44.538 45.100 0.036 0.000 1.034 135 G HN 0.643 nan 8.290 nan 0.000 0.512 136 N N 0.938 119.666 118.700 0.046 0.000 2.530 136 N HA 0.070 4.802 4.740 -0.014 0.000 0.277 136 N C -0.030 175.522 175.510 0.070 0.000 1.168 136 N CA -0.210 52.873 53.050 0.056 0.000 0.979 136 N CB 0.621 39.133 38.487 0.041 0.000 1.141 136 N HN 0.496 nan 8.380 nan 0.000 0.459 137 N N -0.833 117.915 118.700 0.081 0.000 2.740 137 N HA -0.158 4.574 4.740 -0.014 0.000 0.248 137 N C -1.014 174.568 175.510 0.119 0.000 1.062 137 N CA 0.425 53.527 53.050 0.087 0.000 0.704 137 N CB -1.282 37.243 38.487 0.063 0.000 0.968 137 N HN 0.221 nan 8.380 nan 0.000 0.547 138 V N 0.122 120.122 119.914 0.143 0.000 2.532 138 V HA 0.519 4.631 4.120 -0.014 0.000 0.295 138 V C 0.120 176.376 176.094 0.270 0.000 1.041 138 V CA -0.676 61.728 62.300 0.175 0.000 0.926 138 V CB 1.940 33.843 31.823 0.132 0.000 0.992 138 V HN 0.365 nan 8.190 nan 0.000 0.457 139 W N 6.423 127.757 121.300 0.056 0.000 2.538 139 W HA 0.698 5.347 4.660 -0.019 0.000 0.322 139 W C -1.207 175.347 176.519 0.059 0.000 1.028 139 W CA -1.534 55.844 57.345 0.055 0.000 1.228 139 W CB 1.024 30.512 29.460 0.047 0.000 1.356 139 W HN 0.382 nan 8.180 nan 0.000 0.452 140 I N 7.020 127.602 120.570 0.020 0.000 2.339 140 I HA 0.430 4.592 4.170 -0.014 0.000 0.290 140 I C 1.199 177.135 176.117 -0.302 0.000 0.994 140 I CA -0.778 60.423 61.300 -0.165 0.000 1.191 140 I CB 0.956 38.962 38.000 0.009 0.000 1.343 140 I HN 0.610 nan 8.210 nan 0.000 0.458 141 G N 4.034 112.545 108.800 -0.481 0.000 2.611 141 G HA2 0.225 4.177 3.960 -0.014 0.000 0.273 141 G HA3 0.225 4.177 3.960 -0.014 0.000 0.273 141 G C -0.047 174.808 174.900 -0.074 0.000 1.305 141 G CA -0.384 44.506 45.100 -0.349 0.000 1.010 141 G HN 0.580 nan 8.290 nan 0.000 0.509 142 S N -0.796 114.905 115.700 0.002 0.000 2.579 142 S HA 0.191 4.653 4.470 -0.014 0.000 0.275 142 S C 0.376 175.084 174.600 0.181 0.000 1.345 142 S CA -0.036 58.233 58.200 0.114 0.000 1.031 142 S CB 0.141 63.396 63.200 0.091 0.000 0.892 142 S HN 0.721 nan 8.310 nan 0.000 0.529 143 H N -2.152 116.933 119.070 0.025 0.000 2.741 143 H HA -0.139 4.409 4.556 -0.013 0.000 0.305 143 H C -0.450 174.883 175.328 0.008 0.000 1.169 143 H CA -0.109 55.951 56.048 0.021 0.000 1.144 143 H CB -1.769 28.004 29.762 0.018 0.000 1.397 143 H HN 0.182 nan 8.280 nan 0.000 0.409 144 V N 1.250 121.228 119.914 0.106 0.000 2.644 144 V HA 0.320 4.432 4.120 -0.014 0.000 0.295 144 V C 0.529 176.651 176.094 0.048 0.000 1.053 144 V CA -0.448 61.884 62.300 0.052 0.000 0.987 144 V CB 2.114 33.945 31.823 0.013 0.000 1.006 144 V HN 0.096 nan 8.190 nan 0.000 0.472 145 V N 6.072 126.010 119.914 0.039 0.000 2.487 145 V HA 0.519 4.631 4.120 -0.014 0.000 0.298 145 V C -0.388 175.730 176.094 0.040 0.000 1.028 145 V CA -0.437 61.887 62.300 0.040 0.000 0.860 145 V CB 1.815 33.660 31.823 0.037 0.000 0.991 145 V HN 0.635 nan 8.190 nan 0.000 0.427 146 I N 4.546 125.144 120.570 0.047 0.000 2.389 146 I HA 0.404 4.566 4.170 -0.014 0.000 0.288 146 I C 0.211 176.364 176.117 0.061 0.000 0.999 146 I CA -0.190 61.140 61.300 0.049 0.000 1.129 146 I CB 1.547 39.576 38.000 0.048 0.000 1.288 146 I HN 0.628 nan 8.210 nan 0.000 0.444 147 N N 6.700 125.440 118.700 0.066 0.000 2.434 147 N HA 0.364 5.096 4.740 -0.014 0.000 0.266 147 N C -2.523 173.055 175.510 0.114 0.000 1.223 147 N CA -1.391 51.710 53.050 0.086 0.000 0.972 147 N CB 0.727 39.265 38.487 0.085 0.000 1.207 147 N HN 0.244 nan 8.380 nan 0.000 0.525 148 P HA -0.085 nan 4.420 nan 0.000 0.264 148 P C 0.338 177.772 177.300 0.223 0.000 1.173 148 P CA 1.083 64.330 63.100 0.245 0.000 0.761 148 P CB 0.181 32.113 31.700 0.386 0.000 0.794 149 G N 1.214 110.178 108.800 0.272 0.000 2.296 149 G HA2 -0.245 3.707 3.960 -0.014 0.000 0.282 149 G HA3 -0.245 3.707 3.960 -0.014 0.000 0.282 149 G C 0.187 175.142 174.900 0.092 0.000 1.014 149 G CA -0.028 45.194 45.100 0.203 0.000 0.812 149 G HN 0.523 nan 8.290 nan 0.000 0.508 150 V N 0.436 120.399 119.914 0.082 0.000 2.509 150 V HA 0.613 4.725 4.120 -0.014 0.000 0.284 150 V C 0.650 176.768 176.094 0.040 0.000 1.047 150 V CA 0.168 62.498 62.300 0.050 0.000 0.952 150 V CB 1.832 33.684 31.823 0.049 0.000 0.988 150 V HN 0.297 nan 8.190 nan 0.000 0.469 151 T N 6.208 120.779 114.554 0.028 0.000 2.786 151 T HA 0.531 4.873 4.350 -0.014 0.000 0.283 151 T C -0.359 174.354 174.700 0.023 0.000 0.992 151 T CA -0.267 61.847 62.100 0.023 0.000 0.954 151 T CB 0.784 69.662 68.868 0.018 0.000 0.934 151 T HN 0.305 nan 8.240 nan 0.000 0.440 152 I N 3.452 124.037 120.570 0.026 0.000 2.307 152 I HA 0.312 4.474 4.170 -0.014 0.000 0.289 152 I C 1.327 177.463 176.117 0.032 0.000 1.021 152 I CA -0.461 60.857 61.300 0.030 0.000 1.224 152 I CB 0.504 38.526 38.000 0.037 0.000 1.376 152 I HN 0.705 nan 8.210 nan 0.000 0.470 153 G N 5.610 114.428 108.800 0.030 0.000 2.690 153 G HA2 0.026 3.978 3.960 -0.014 0.000 0.239 153 G HA3 0.026 3.978 3.960 -0.014 0.000 0.239 153 G C 0.071 174.995 174.900 0.040 0.000 1.233 153 G CA -0.396 44.723 45.100 0.031 0.000 0.847 153 G HN 0.578 nan 8.290 nan 0.000 0.588 154 D N 0.362 120.785 120.400 0.038 0.000 2.378 154 D HA -0.027 4.605 4.640 -0.014 0.000 0.238 154 D C 0.976 177.310 176.300 0.056 0.000 1.180 154 D CA 0.267 54.294 54.000 0.046 0.000 0.895 154 D CB 0.366 41.188 40.800 0.037 0.000 1.192 154 D HN 0.458 nan 8.370 nan 0.000 0.438 155 N N -0.608 118.132 118.700 0.067 0.000 2.690 155 N HA -0.199 4.533 4.740 -0.014 0.000 0.249 155 N C -0.399 175.168 175.510 0.096 0.000 1.125 155 N CA 0.789 53.886 53.050 0.079 0.000 0.794 155 N CB -1.117 37.407 38.487 0.061 0.000 1.152 155 N HN 0.171 nan 8.380 nan 0.000 0.571 156 S N -0.251 115.505 115.700 0.093 0.000 2.652 156 S HA 0.620 5.081 4.470 -0.014 0.000 0.270 156 S C 0.512 175.186 174.600 0.123 0.000 1.243 156 S CA -0.597 57.658 58.200 0.093 0.000 0.999 156 S CB 2.543 65.781 63.200 0.064 0.000 0.973 156 S HN 0.047 nan 8.310 nan 0.000 0.544 157 V N 2.585 122.562 119.914 0.104 0.000 2.604 157 V HA 0.484 4.596 4.120 -0.014 0.000 0.305 157 V C -0.889 175.181 176.094 -0.039 0.000 1.043 157 V CA -0.675 61.674 62.300 0.083 0.000 0.888 157 V CB 1.743 33.668 31.823 0.169 0.000 0.995 157 V HN 0.659 nan 8.190 nan 0.000 0.429 158 I N 3.731 124.212 120.570 -0.149 0.000 2.382 158 I HA 0.402 4.564 4.170 -0.014 0.000 0.285 158 I C 0.897 176.849 176.117 -0.275 0.000 1.007 158 I CA -0.088 61.120 61.300 -0.154 0.000 1.142 158 I CB 1.142 39.085 38.000 -0.094 0.000 1.289 158 I HN 0.730 nan 8.210 nan 0.000 0.453 159 G N 4.476 113.152 108.800 -0.207 0.000 2.554 159 G HA2 0.346 4.298 3.960 -0.014 0.000 0.238 159 G HA3 0.346 4.298 3.960 -0.014 0.000 0.238 159 G C 0.418 175.216 174.900 -0.170 0.000 1.259 159 G CA -0.267 44.702 45.100 -0.218 0.000 0.843 159 G HN 0.826 nan 8.290 nan 0.000 0.582 160 A N 0.224 122.945 122.820 -0.165 0.000 2.561 160 A HA 0.504 4.816 4.320 -0.014 0.000 0.234 160 A C 1.761 179.316 177.584 -0.047 0.000 1.055 160 A CA 1.305 53.283 52.037 -0.098 0.000 0.756 160 A CB -0.327 18.618 19.000 -0.092 0.000 0.986 160 A HN 2.655 nan 8.150 nan 0.000 0.505 161 G N 1.553 110.355 108.800 0.003 0.000 2.179 161 G HA2 -0.234 3.718 3.960 -0.014 0.000 0.260 161 G HA3 -0.234 3.718 3.960 -0.014 0.000 0.260 161 G C 0.567 175.481 174.900 0.022 0.000 0.977 161 G CA 0.514 45.634 45.100 0.034 0.000 0.641 161 G HN 1.250 nan 8.290 nan 0.000 0.533 162 S N 0.429 116.129 115.700 -0.000 0.000 2.572 162 S HA 0.534 4.996 4.470 -0.014 0.000 0.279 162 S C 0.502 175.111 174.600 0.015 0.000 1.341 162 S CA 0.058 58.258 58.200 -0.001 0.000 1.043 162 S CB 0.951 64.139 63.200 -0.021 0.000 0.887 162 S HN 0.299 nan 8.310 nan 0.000 0.516 163 I N 3.505 124.085 120.570 0.017 0.000 2.460 163 I HA 0.203 4.365 4.170 -0.014 0.000 0.277 163 I C -0.448 175.683 176.117 0.023 0.000 1.057 163 I CA -0.422 60.893 61.300 0.024 0.000 1.179 163 I CB 0.748 38.764 38.000 0.027 0.000 1.329 163 I HN 0.260 nan 8.210 nan 0.000 0.478 164 V N 6.037 125.965 119.914 0.024 0.000 2.415 164 V HA 0.112 4.223 4.120 -0.014 0.000 0.267 164 V C 1.494 177.607 176.094 0.032 0.000 1.042 164 V CA 0.279 62.594 62.300 0.024 0.000 1.000 164 V CB 0.666 32.503 31.823 0.023 0.000 1.015 164 V HN 0.860 nan 8.190 nan 0.000 0.478 165 T N 1.407 115.978 114.554 0.028 0.000 2.959 165 T HA 0.316 4.657 4.350 -0.014 0.000 0.254 165 T C 0.509 175.223 174.700 0.022 0.000 1.003 165 T CA -0.069 62.050 62.100 0.032 0.000 0.950 165 T CB 0.355 69.241 68.868 0.030 0.000 1.090 165 T HN 0.478 nan 8.240 nan 0.000 0.503 166 K N 0.864 121.274 120.400 0.016 0.000 2.352 166 K HA 0.537 4.849 4.320 -0.014 0.000 0.240 166 K C -1.389 175.218 176.600 0.012 0.000 1.017 166 K CA -0.956 55.336 56.287 0.009 0.000 0.851 166 K CB 1.389 33.892 32.500 0.005 0.000 1.261 166 K HN -0.019 nan 8.250 nan 0.000 0.451 167 D N 1.131 121.535 120.400 0.008 0.000 2.414 167 D HA 0.127 4.759 4.640 -0.014 0.000 0.242 167 D C -0.464 175.844 176.300 0.012 0.000 1.129 167 D CA 0.204 54.211 54.000 0.011 0.000 0.885 167 D CB 0.501 41.305 40.800 0.007 0.000 1.198 167 D HN 0.146 nan 8.370 nan 0.000 0.437 168 I N 4.307 124.887 120.570 0.016 0.000 2.362 168 I HA 0.248 4.410 4.170 -0.014 0.000 0.289 168 I C -2.015 174.114 176.117 0.020 0.000 0.994 168 I CA -2.696 58.614 61.300 0.017 0.000 1.158 168 I CB 1.226 39.238 38.000 0.019 0.000 1.315 168 I HN 0.101 nan 8.210 nan 0.000 0.451 169 P HA 0.272 nan 4.420 nan 0.000 0.274 169 P C -2.785 174.531 177.300 0.026 0.000 1.260 169 P CA -1.218 61.894 63.100 0.020 0.000 0.793 169 P CB -0.418 31.293 31.700 0.018 0.000 1.048 170 P HA 0.198 nan 4.420 nan 0.000 0.282 170 P C -0.177 177.145 177.300 0.038 0.000 1.259 170 P CA -0.207 62.913 63.100 0.034 0.000 0.826 170 P CB 0.190 31.909 31.700 0.031 0.000 1.064 171 N N -2.107 116.622 118.700 0.047 0.000 2.776 171 N HA -0.089 4.643 4.740 -0.014 0.000 0.250 171 N C -0.075 175.465 175.510 0.051 0.000 1.112 171 N CA 1.137 54.217 53.050 0.050 0.000 0.733 171 N CB -1.726 36.786 38.487 0.042 0.000 1.097 171 N HN 0.420 nan 8.380 nan 0.000 0.558 172 V N -4.508 115.437 119.914 0.051 0.000 3.164 172 V HA 0.887 4.999 4.120 -0.014 0.000 0.313 172 V C 0.324 176.451 176.094 0.054 0.000 1.188 172 V CA -0.791 61.537 62.300 0.046 0.000 1.058 172 V CB 2.759 34.602 31.823 0.033 0.000 1.110 172 V HN -0.192 nan 8.190 nan 0.000 0.453 173 V N 1.104 121.044 119.914 0.044 0.000 2.443 173 V HA 0.873 4.985 4.120 -0.014 0.000 0.293 173 V C 0.193 176.297 176.094 0.017 0.000 1.021 173 V CA 0.203 62.526 62.300 0.039 0.000 0.848 173 V CB 0.933 32.788 31.823 0.053 0.000 0.998 173 V HN 1.438 nan 8.190 nan 0.000 0.424 174 A N 3.985 126.805 122.820 0.000 0.000 2.365 174 A HA 1.062 5.374 4.320 -0.014 0.000 0.318 174 A C -0.282 177.288 177.584 -0.024 0.000 1.091 174 A CA -0.021 52.012 52.037 -0.007 0.000 0.763 174 A CB 1.939 20.938 19.000 -0.001 0.000 1.248 174 A HN 1.620 nan 8.150 nan 0.000 0.442 175 A N 0.283 123.093 122.820 -0.018 0.000 2.599 175 A HA 1.018 5.329 4.320 -0.014 0.000 0.290 175 A C 0.057 177.634 177.584 -0.011 0.000 1.101 175 A CA 0.095 52.117 52.037 -0.024 0.000 0.674 175 A CB 0.693 19.676 19.000 -0.028 0.000 1.277 175 A HN 2.918 nan 8.150 nan 0.000 0.419 176 G N -1.999 106.795 108.800 -0.010 0.000 2.555 176 G HA2 0.452 4.404 3.960 -0.014 0.000 0.686 176 G HA3 0.452 4.404 3.960 -0.014 0.000 0.686 176 G C -1.133 173.769 174.900 0.004 0.000 1.275 176 G CA -0.231 44.868 45.100 -0.002 0.000 0.871 176 G HN 1.837 nan 8.290 nan 0.000 0.603 177 V N 2.810 122.728 119.914 0.007 0.000 2.340 177 V HA 0.531 4.643 4.120 -0.014 0.000 0.277 177 V C -1.378 174.723 176.094 0.011 0.000 1.017 177 V CA -0.869 61.438 62.300 0.012 0.000 0.820 177 V CB 1.022 32.854 31.823 0.015 0.000 1.028 177 V HN 0.891 nan 8.190 nan 0.000 0.436 178 P HA 0.262 nan 4.420 nan 0.000 0.274 178 P C 0.016 177.322 177.300 0.009 0.000 1.231 178 P CA -0.407 62.701 63.100 0.013 0.000 0.790 178 P CB 0.761 32.469 31.700 0.014 0.000 0.951 179 C N 2.982 122.287 119.300 0.009 0.000 2.596 179 C HA 0.203 4.655 4.460 -0.014 0.000 0.414 179 C C 0.466 175.459 174.990 0.004 0.000 1.396 179 C CA 0.043 59.063 59.018 0.004 0.000 1.698 179 C CB -1.514 26.228 27.740 0.003 0.000 2.572 179 C HN 0.526 nan 8.230 nan 0.000 0.604 180 R N 3.711 124.212 120.500 0.002 0.000 2.771 180 R HA 0.509 4.841 4.340 -0.014 0.000 0.274 180 R C -1.111 175.191 176.300 0.003 0.000 0.987 180 R CA -0.893 55.209 56.100 0.003 0.000 0.908 180 R CB 1.672 31.974 30.300 0.003 0.000 1.213 180 R HN 0.534 nan 8.270 nan 0.000 0.468 181 V N 4.296 124.214 119.914 0.006 0.000 2.434 181 V HA -0.070 4.042 4.120 -0.014 0.000 0.281 181 V C 1.404 177.503 176.094 0.008 0.000 1.005 181 V CA 0.493 62.798 62.300 0.009 0.000 1.089 181 V CB 0.081 31.911 31.823 0.011 0.000 0.978 181 V HN 0.674 nan 8.190 nan 0.000 0.474 182 I N 4.878 125.453 120.570 0.008 0.000 2.339 182 I HA 0.096 4.258 4.170 -0.014 0.000 0.245 182 I C 1.116 177.240 176.117 0.012 0.000 1.096 182 I CA 1.258 62.563 61.300 0.008 0.000 1.408 182 I CB -0.404 37.601 38.000 0.007 0.000 1.092 182 I HN 0.861 nan 8.210 nan 0.000 0.423 183 R N -0.292 120.219 120.500 0.018 0.000 3.062 183 R HA 0.291 4.623 4.340 -0.014 0.000 0.279 183 R C -0.836 175.483 176.300 0.032 0.000 1.003 183 R CA -0.771 55.342 56.100 0.022 0.000 0.872 183 R CB 1.032 31.344 30.300 0.020 0.000 1.280 183 R HN -0.141 nan 8.270 nan 0.000 0.516 184 E N 1.223 121.442 120.200 0.031 0.000 2.383 184 E HA 0.234 4.576 4.350 -0.014 0.000 0.264 184 E C -0.601 176.028 176.600 0.047 0.000 1.050 184 E CA -0.408 56.015 56.400 0.037 0.000 0.896 184 E CB 0.763 30.482 29.700 0.032 0.000 0.982 184 E HN 0.398 nan 8.360 nan 0.000 0.424 185 I N 4.785 125.388 120.570 0.056 0.000 2.312 185 I HA 0.165 4.326 4.170 -0.014 0.000 0.291 185 I C -0.248 175.907 176.117 0.063 0.000 1.031 185 I CA -0.442 60.899 61.300 0.068 0.000 1.293 185 I CB 0.456 38.503 38.000 0.078 0.000 1.403 185 I HN 0.534 nan 8.210 nan 0.000 0.484 186 N N 3.465 122.207 118.700 0.070 0.000 2.619 186 N HA 0.306 5.038 4.740 -0.014 0.000 0.294 186 N C 0.200 175.766 175.510 0.094 0.000 1.279 186 N CA -0.847 52.246 53.050 0.071 0.000 0.867 186 N CB 0.445 38.971 38.487 0.064 0.000 1.329 186 N HN 0.243 nan 8.380 nan 0.000 0.557 187 D N -0.481 119.981 120.400 0.103 0.000 2.239 187 D HA -0.210 4.422 4.640 -0.014 0.000 0.202 187 D C 1.409 177.864 176.300 0.258 0.000 0.993 187 D CA 1.004 55.091 54.000 0.146 0.000 0.874 187 D CB -0.051 40.853 40.800 0.173 0.000 0.922 187 D HN 0.500 nan 8.370 nan 0.000 0.464 188 R N 0.791 121.438 120.500 0.244 0.000 2.159 188 R HA -0.125 4.207 4.340 -0.014 0.000 0.237 188 R C 0.744 177.248 176.300 0.340 0.000 1.131 188 R CA 1.005 57.303 56.100 0.329 0.000 0.982 188 R CB 0.019 30.425 30.300 0.176 0.000 0.868 188 R HN 0.200 nan 8.270 nan 0.000 0.453 189 D N -0.065 120.460 120.400 0.209 0.000 2.363 189 D HA -0.063 4.569 4.640 -0.014 0.000 0.220 189 D C 1.233 177.603 176.300 0.116 0.000 0.994 189 D CA 0.547 54.654 54.000 0.177 0.000 0.890 189 D CB 0.229 41.112 40.800 0.138 0.000 0.906 189 D HN 0.176 nan 8.370 nan 0.000 0.530 190 K N -0.144 120.264 120.400 0.014 0.000 2.361 190 K HA 0.008 4.320 4.320 -0.014 0.000 0.196 190 K C 1.120 177.541 176.600 -0.299 0.000 1.039 190 K CA 0.464 56.647 56.287 -0.174 0.000 1.001 190 K CB 0.338 32.651 32.500 -0.310 0.000 0.795 190 K HN 0.330 nan 8.250 nan 0.000 0.495 191 H N -1.995 117.136 119.070 0.102 0.000 2.430 191 H HA 0.112 4.663 4.556 -0.009 0.000 0.297 191 H C -0.166 175.117 175.328 -0.075 0.000 1.016 191 H CA 0.194 56.250 56.048 0.013 0.000 1.294 191 H CB 0.225 29.983 29.762 -0.007 0.000 1.465 191 H HN -0.069 nan 8.280 nan 0.000 0.547 192 Y N 1.547 121.957 120.300 0.183 0.000 2.341 192 Y HA 0.076 4.622 4.550 -0.007 0.000 0.340 192 Y C -0.068 175.896 175.900 0.106 0.000 0.997 192 Y CA -0.836 57.302 58.100 0.064 0.000 1.149 192 Y CB 0.582 39.059 38.460 0.029 0.000 1.171 192 Y HN 0.290 nan 8.280 nan 0.000 0.494 193 Y N 0.817 121.275 120.300 0.264 0.000 2.444 193 Y HA 0.466 5.011 4.550 -0.009 0.000 0.249 193 Y C -0.819 175.289 175.900 0.348 0.000 1.134 193 Y CA -1.192 57.042 58.100 0.224 0.000 1.261 193 Y CB 0.538 39.069 38.460 0.118 0.000 1.143 193 Y HN 0.323 nan 8.280 nan 0.000 0.523 194 F N 1.438 121.333 119.950 -0.093 0.000 2.651 194 F HA 0.381 4.903 4.527 -0.008 0.000 0.327 194 F C 0.350 176.211 175.800 0.102 0.000 1.133 194 F CA -1.766 56.264 58.000 0.050 0.000 1.076 194 F CB 0.883 39.926 39.000 0.073 0.000 1.315 194 F HN -0.001 nan 8.300 nan 0.000 0.499 195 K N 1.553 121.578 120.400 -0.625 0.000 1.783 195 K HA -0.294 4.018 4.320 -0.014 0.000 0.115 195 K C 0.056 176.573 176.600 -0.138 0.000 1.071 195 K CA 2.433 58.426 56.287 -0.491 0.000 0.377 195 K CB -0.652 31.406 32.500 -0.736 0.000 0.613 195 K HN 0.844 nan 8.250 nan 0.000 0.922 196 D N 0.470 120.839 120.400 -0.053 0.000 3.071 196 D HA 0.106 4.737 4.640 -0.014 0.000 0.259 196 D C -0.845 175.408 176.300 -0.079 0.000 1.331 196 D CA 0.131 54.125 54.000 -0.010 0.000 0.861 196 D CB -0.482 40.247 40.800 -0.119 0.000 1.059 196 D HN 0.262 nan 8.370 nan 0.000 0.486 197 Y N 0.169 120.460 120.300 -0.014 0.000 2.326 197 Y HA 0.448 4.989 4.550 -0.015 0.000 0.331 197 Y C 0.865 176.478 175.900 -0.477 0.000 0.962 197 Y CA -0.881 57.078 58.100 -0.234 0.000 1.167 197 Y CB 1.521 39.755 38.460 -0.377 0.000 1.148 197 Y HN 0.067 nan 8.280 nan 0.000 0.463 198 K N 1.487 121.693 120.400 -0.323 0.000 2.174 198 K HA 0.443 4.755 4.320 -0.014 0.000 0.275 198 K C 0.724 177.298 176.600 -0.044 0.000 1.015 198 K CA -0.318 55.689 56.287 -0.467 0.000 0.933 198 K CB 0.800 33.023 32.500 -0.460 0.000 1.025 198 K HN 0.663 nan 8.250 nan 0.000 0.463 199 V N 0.873 120.824 119.914 0.062 0.000 2.568 199 V HA -0.147 3.965 4.120 -0.014 0.000 0.253 199 V C 1.072 177.246 176.094 0.133 0.000 1.072 199 V CA 1.930 64.373 62.300 0.238 0.000 1.084 199 V CB -0.374 31.537 31.823 0.146 0.000 0.676 199 V HN 0.908 nan 8.190 nan 0.000 0.469 200 E N 0.302 120.537 120.200 0.059 0.000 2.167 200 E HA 0.317 4.658 4.350 -0.014 0.000 0.247 200 E C 0.103 176.723 176.600 0.033 0.000 0.961 200 E CA -0.096 56.330 56.400 0.043 0.000 0.797 200 E CB 0.615 30.332 29.700 0.029 0.000 1.182 200 E HN 0.556 nan 8.360 nan 0.000 0.437 201 S N 0.000 115.737 115.700 0.061 0.000 2.498 201 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 201 S CA 0.000 58.234 58.200 0.057 0.000 1.107 201 S CB 0.000 63.264 63.200 0.107 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517