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 1i7s_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADILLLDNVD SFTYNLVDQL RASGHQVVIY RNQIGAEVII ERLQHMXEQP DATA SEQUENCE VLMLSPGPGT PSEAGCMPEL LQRLRGQLPI IGICLGHQAI VEAYGGQVGQ DATA SEQUENCE AGEILHGKAS AIAHDGEGMF AGMANPLPVA RYHSLVGSNI PAXDLTVNAR DATA SEQUENCE FGEMVMAVRD DRRRVCGFQF HPESILTTHG ARLLEQTLAW ALAK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.662 177.584 0.131 0.000 1.274 2 A CA 0.000 52.139 52.037 0.170 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 3 D N 1.134 121.571 120.400 0.061 0.000 2.392 3 D HA 0.597 5.232 4.640 -0.009 0.000 0.228 3 D C -0.774 175.541 176.300 0.024 0.000 1.074 3 D CA 0.332 54.366 54.000 0.057 0.000 0.838 3 D CB 1.036 41.868 40.800 0.053 0.000 1.067 3 D HN 0.451 nan 8.370 nan 0.000 0.511 4 I N 2.397 122.979 120.570 0.021 0.000 2.377 4 I HA 0.216 4.381 4.170 -0.009 0.000 0.293 4 I C -0.434 175.702 176.117 0.031 0.000 0.987 4 I CA -0.875 60.424 61.300 -0.001 0.000 1.185 4 I CB 1.937 39.913 38.000 -0.039 0.000 1.341 4 I HN 0.054 nan 8.210 nan 0.000 0.455 5 L N 7.724 128.965 121.223 0.029 0.000 2.294 5 L HA 0.459 4.794 4.340 -0.009 0.000 0.283 5 L C -1.188 175.708 176.870 0.044 0.000 1.015 5 L CA -0.684 54.196 54.840 0.068 0.000 0.831 5 L CB 1.341 43.426 42.059 0.044 0.000 1.217 5 L HN 0.458 nan 8.230 nan 0.000 0.420 6 L N 6.304 127.560 121.223 0.055 0.000 2.264 6 L HA 0.339 4.674 4.340 -0.009 0.000 0.287 6 L C -0.544 176.347 176.870 0.034 0.000 1.039 6 L CA -0.080 54.766 54.840 0.011 0.000 0.829 6 L CB 1.026 43.058 42.059 -0.044 0.000 1.211 6 L HN 0.519 nan 8.230 nan 0.000 0.427 7 L N 4.866 126.102 121.223 0.022 0.000 2.407 7 L HA 0.166 4.501 4.340 -0.009 0.000 0.282 7 L C -0.318 176.555 176.870 0.005 0.000 1.110 7 L CA 0.013 54.872 54.840 0.032 0.000 0.863 7 L CB 0.567 42.632 42.059 0.010 0.000 1.207 7 L HN 0.655 nan 8.230 nan 0.000 0.454 8 D N 4.324 124.730 120.400 0.010 0.000 2.374 8 D HA 0.010 4.645 4.640 -0.009 0.000 0.240 8 D C 0.477 176.780 176.300 0.006 0.000 1.229 8 D CA -0.036 53.956 54.000 -0.014 0.000 0.895 8 D CB 0.466 41.255 40.800 -0.019 0.000 1.046 8 D HN 0.367 nan 8.370 nan 0.000 0.498 9 N N 3.499 122.198 118.700 -0.001 0.000 2.652 9 N HA 0.017 4.752 4.740 -0.009 0.000 0.259 9 N C -0.149 175.363 175.510 0.003 0.000 1.240 9 N CA -0.046 53.007 53.050 0.004 0.000 0.951 9 N CB 0.178 38.666 38.487 0.002 0.000 1.281 9 N HN 0.304 nan 8.380 nan 0.000 0.507 10 V N 0.011 119.929 119.914 0.006 0.000 5.957 10 V HA -0.288 3.827 4.120 -0.009 0.000 0.225 10 V C 0.056 176.140 176.094 -0.017 0.000 0.661 10 V CA 0.756 63.059 62.300 0.005 0.000 0.571 10 V CB -1.753 30.073 31.823 0.005 0.000 0.361 10 V HN 0.422 nan 8.190 nan 0.000 0.495 11 D N 0.798 121.184 120.400 -0.023 0.000 2.374 11 D HA 0.707 5.341 4.640 -0.009 0.000 0.239 11 D C 0.700 176.942 176.300 -0.098 0.000 0.991 11 D CA -0.043 53.913 54.000 -0.074 0.000 0.960 11 D CB 2.071 42.850 40.800 -0.034 0.000 1.284 11 D HN 0.164 nan 8.370 nan 0.000 0.512 12 S N 0.931 116.456 115.700 -0.291 0.000 2.573 12 S HA 0.269 4.733 4.470 -0.009 0.000 0.244 12 S C 0.235 174.711 174.600 -0.207 0.000 0.984 12 S CA -0.404 57.629 58.200 -0.278 0.000 1.001 12 S CB -0.254 62.700 63.200 -0.410 0.000 0.788 12 S HN 0.437 nan 8.310 nan 0.000 0.456 13 F N -0.415 119.545 119.950 0.018 0.000 2.915 13 F HA 0.096 4.619 4.527 -0.008 0.000 0.347 13 F C 1.988 177.793 175.800 0.008 0.000 1.104 13 F CA -0.413 57.594 58.000 0.012 0.000 1.126 13 F CB 0.226 39.216 39.000 -0.017 0.000 1.145 13 F HN 0.059 nan 8.300 nan 0.000 0.541 14 T N 0.209 114.838 114.554 0.126 0.000 2.635 14 T HA -0.264 4.080 4.350 -0.009 0.000 0.267 14 T C 1.434 175.999 174.700 -0.224 0.000 1.040 14 T CA 1.975 64.018 62.100 -0.095 0.000 1.156 14 T CB -0.490 68.230 68.868 -0.247 0.000 0.863 14 T HN 0.270 nan 8.240 nan 0.000 0.430 15 Y N 1.919 122.265 120.300 0.076 0.000 2.483 15 Y HA -0.036 4.508 4.550 -0.009 0.000 0.291 15 Y C 2.482 178.420 175.900 0.063 0.000 1.143 15 Y CA 0.281 58.416 58.100 0.059 0.000 1.289 15 Y CB -0.509 37.978 38.460 0.045 0.000 0.983 15 Y HN 0.219 nan 8.280 nan 0.000 0.556 16 N N 0.090 118.883 118.700 0.156 0.000 2.244 16 N HA -0.110 4.625 4.740 -0.009 0.000 0.183 16 N C 1.762 177.307 175.510 0.057 0.000 1.016 16 N CA 1.042 54.152 53.050 0.100 0.000 0.866 16 N CB -0.361 38.163 38.487 0.062 0.000 0.980 16 N HN 0.376 nan 8.380 nan 0.000 0.430 17 L N 0.410 121.652 121.223 0.032 0.000 2.017 17 L HA -0.111 4.224 4.340 -0.009 0.000 0.208 17 L C 2.336 179.214 176.870 0.014 0.000 1.073 17 L CA 0.743 55.590 54.840 0.012 0.000 0.745 17 L CB -0.672 41.378 42.059 -0.016 0.000 0.894 17 L HN -0.083 nan 8.230 nan 0.000 0.432 18 V N 0.279 120.184 119.914 -0.014 0.000 2.282 18 V HA -0.378 3.737 4.120 -0.009 0.000 0.249 18 V C 2.234 178.373 176.094 0.075 0.000 1.057 18 V CA 2.364 64.674 62.300 0.016 0.000 1.032 18 V CB -0.561 31.264 31.823 0.004 0.000 0.645 18 V HN 0.519 nan 8.190 nan 0.000 0.447 19 D N -0.229 120.227 120.400 0.094 0.000 2.097 19 D HA -0.229 4.406 4.640 -0.009 0.000 0.195 19 D C 2.349 178.692 176.300 0.071 0.000 0.989 19 D CA 1.682 55.734 54.000 0.087 0.000 0.827 19 D CB -0.137 40.715 40.800 0.087 0.000 0.966 19 D HN 0.709 nan 8.370 nan 0.000 0.456 20 Q N -0.127 119.712 119.800 0.065 0.000 2.172 20 Q HA -0.100 4.234 4.340 -0.009 0.000 0.200 20 Q C 2.349 178.408 176.000 0.099 0.000 0.964 20 Q CA 0.757 56.600 55.803 0.067 0.000 0.855 20 Q CB -0.378 28.393 28.738 0.055 0.000 0.918 20 Q HN 0.348 nan 8.270 nan 0.000 0.444 21 L N 0.492 121.784 121.223 0.114 0.000 2.027 21 L HA -0.111 4.224 4.340 -0.009 0.000 0.206 21 L C 2.724 179.725 176.870 0.218 0.000 1.074 21 L CA 1.415 56.375 54.840 0.200 0.000 0.745 21 L CB -0.324 41.803 42.059 0.113 0.000 0.898 21 L HN 0.195 nan 8.230 nan 0.000 0.433 22 R N -0.237 120.338 120.500 0.124 0.000 2.148 22 R HA -0.041 4.294 4.340 -0.009 0.000 0.223 22 R C 2.360 178.685 176.300 0.042 0.000 1.088 22 R CA 0.998 57.149 56.100 0.086 0.000 0.985 22 R CB -0.322 30.023 30.300 0.075 0.000 0.880 22 R HN 0.333 nan 8.270 nan 0.000 0.451 23 A N 0.644 123.491 122.820 0.044 0.000 1.929 23 A HA -0.061 4.254 4.320 -0.009 0.000 0.216 23 A C 1.894 179.472 177.584 -0.010 0.000 1.176 23 A CA 1.177 53.226 52.037 0.020 0.000 0.628 23 A CB -0.123 18.895 19.000 0.030 0.000 0.816 23 A HN 0.151 nan 8.150 nan 0.000 0.444 24 S N -0.820 114.873 115.700 -0.012 0.000 2.727 24 S HA 0.322 4.787 4.470 -0.009 0.000 0.226 24 S C 1.326 175.760 174.600 -0.277 0.000 0.963 24 S CA 0.772 58.915 58.200 -0.094 0.000 0.950 24 S CB -0.466 62.716 63.200 -0.030 0.000 0.779 24 S HN 1.575 nan 8.310 nan 0.000 0.532 25 G N 1.678 110.372 108.800 -0.176 0.000 2.143 25 G HA2 -0.216 3.738 3.960 -0.009 0.000 0.248 25 G HA3 -0.216 3.738 3.960 -0.009 0.000 0.248 25 G C -0.070 174.706 174.900 -0.207 0.000 0.991 25 G CA -0.131 44.864 45.100 -0.175 0.000 0.689 25 G HN 0.578 nan 8.290 nan 0.000 0.522 26 H N -0.358 118.727 119.070 0.025 0.000 2.499 26 H HA 0.516 5.066 4.556 -0.009 0.000 0.352 26 H C 0.558 175.903 175.328 0.028 0.000 1.237 26 H CA 0.282 56.345 56.048 0.026 0.000 1.343 26 H CB 1.028 30.805 29.762 0.027 0.000 1.578 26 H HN 0.511 nan 8.280 nan 0.000 0.577 27 Q N 1.114 121.019 119.800 0.176 0.000 2.293 27 Q HA 0.510 4.845 4.340 -0.009 0.000 0.261 27 Q C -1.756 174.302 176.000 0.097 0.000 0.960 27 Q CA -0.692 55.175 55.803 0.107 0.000 0.882 27 Q CB 1.082 29.870 28.738 0.083 0.000 1.275 27 Q HN 0.306 nan 8.270 nan 0.000 0.445 28 V N 4.390 124.351 119.914 0.079 0.000 2.709 28 V HA 0.546 4.661 4.120 -0.009 0.000 0.308 28 V C -0.577 175.549 176.094 0.052 0.000 1.062 28 V CA -0.767 61.568 62.300 0.058 0.000 0.901 28 V CB 1.890 33.739 31.823 0.044 0.000 1.003 28 V HN 0.717 nan 8.190 nan 0.000 0.425 29 V N 2.696 122.645 119.914 0.057 0.000 2.588 29 V HA 0.800 4.915 4.120 -0.009 0.000 0.304 29 V C -0.890 175.216 176.094 0.019 0.000 1.042 29 V CA -0.715 61.609 62.300 0.040 0.000 0.877 29 V CB 1.655 33.556 31.823 0.130 0.000 0.996 29 V HN 0.622 nan 8.190 nan 0.000 0.425 30 I N 5.097 125.593 120.570 -0.124 0.000 2.474 30 I HA 0.691 4.856 4.170 -0.009 0.000 0.294 30 I C -0.935 174.991 176.117 -0.317 0.000 1.005 30 I CA -0.477 60.752 61.300 -0.118 0.000 1.113 30 I CB 1.838 39.776 38.000 -0.103 0.000 1.289 30 I HN 0.623 nan 8.210 nan 0.000 0.436 31 Y N 4.143 124.442 120.300 -0.002 0.000 2.457 31 Y HA 0.561 5.106 4.550 -0.009 0.000 0.343 31 Y C 0.141 176.040 175.900 -0.001 0.000 0.994 31 Y CA -1.037 57.066 58.100 0.005 0.000 1.031 31 Y CB 1.530 39.988 38.460 -0.003 0.000 1.246 31 Y HN 0.327 nan 8.280 nan 0.000 0.449 32 R N 1.273 121.862 120.500 0.147 0.000 2.641 32 R HA 0.067 4.402 4.340 -0.009 0.000 0.269 32 R C 0.999 177.352 176.300 0.088 0.000 1.074 32 R CA 0.106 56.260 56.100 0.090 0.000 1.133 32 R CB 0.382 30.721 30.300 0.066 0.000 1.029 32 R HN 0.948 nan 8.270 nan 0.000 0.488 33 N N 1.044 119.774 118.700 0.050 0.000 2.089 33 N HA -0.292 4.443 4.740 -0.009 0.000 0.198 33 N C 0.847 176.372 175.510 0.026 0.000 1.017 33 N CA 1.801 54.869 53.050 0.030 0.000 0.880 33 N CB 0.084 38.581 38.487 0.018 0.000 1.042 33 N HN 0.405 nan 8.380 nan 0.000 0.446 34 Q N 0.148 119.967 119.800 0.031 0.000 2.541 34 Q HA 0.087 4.422 4.340 -0.009 0.000 0.215 34 Q C -0.037 175.980 176.000 0.027 0.000 0.977 34 Q CA 0.389 56.207 55.803 0.024 0.000 0.934 34 Q CB 0.220 28.972 28.738 0.024 0.000 0.988 34 Q HN 0.390 nan 8.270 nan 0.000 0.521 35 I N 0.970 121.565 120.570 0.042 0.000 2.696 35 I HA 0.080 4.245 4.170 -0.009 0.000 0.284 35 I C 1.092 177.203 176.117 -0.009 0.000 1.129 35 I CA -0.006 61.316 61.300 0.036 0.000 1.410 35 I CB 0.301 38.345 38.000 0.074 0.000 1.399 35 I HN 0.126 nan 8.210 nan 0.000 0.579 36 G N 3.695 112.482 108.800 -0.021 0.000 2.491 36 G HA2 0.234 4.189 3.960 -0.009 0.000 0.238 36 G HA3 0.234 4.189 3.960 -0.009 0.000 0.238 36 G C 0.972 175.833 174.900 -0.065 0.000 1.277 36 G CA 0.210 45.289 45.100 -0.036 0.000 0.851 36 G HN 0.874 nan 8.290 nan 0.000 0.573 37 A N 1.323 124.106 122.820 -0.061 0.000 1.940 37 A HA -0.077 4.238 4.320 -0.009 0.000 0.219 37 A C 2.216 179.741 177.584 -0.099 0.000 1.176 37 A CA 1.872 53.862 52.037 -0.078 0.000 0.631 37 A CB -0.290 18.672 19.000 -0.063 0.000 0.814 37 A HN 0.639 nan 8.150 nan 0.000 0.446 38 E N -0.084 120.066 120.200 -0.083 0.000 2.058 38 E HA -0.152 4.193 4.350 -0.009 0.000 0.194 38 E C 2.206 178.734 176.600 -0.119 0.000 0.997 38 E CA 1.569 57.916 56.400 -0.087 0.000 0.801 38 E CB -0.608 29.055 29.700 -0.062 0.000 0.746 38 E HN 0.441 nan 8.360 nan 0.000 0.450 39 V N 1.776 121.615 119.914 -0.126 0.000 2.490 39 V HA -0.237 3.878 4.120 -0.009 0.000 0.250 39 V C 2.378 178.297 176.094 -0.292 0.000 1.061 39 V CA 1.086 63.283 62.300 -0.172 0.000 1.064 39 V CB -0.452 31.285 31.823 -0.143 0.000 0.670 39 V HN 0.184 nan 8.190 nan 0.000 0.461 40 I N -0.109 120.278 120.570 -0.305 0.000 2.226 40 I HA -0.185 3.979 4.170 -0.009 0.000 0.245 40 I C 2.433 178.386 176.117 -0.272 0.000 1.100 40 I CA 1.571 62.652 61.300 -0.365 0.000 1.374 40 I CB -0.989 36.860 38.000 -0.253 0.000 1.057 40 I HN 0.226 nan 8.210 nan 0.000 0.413 41 I N 1.133 121.582 120.570 -0.201 0.000 2.142 41 I HA -0.255 3.910 4.170 -0.009 0.000 0.240 41 I C 2.499 178.490 176.117 -0.209 0.000 1.078 41 I CA 1.364 62.564 61.300 -0.167 0.000 1.343 41 I CB -1.369 36.557 38.000 -0.124 0.000 1.046 41 I HN 0.340 nan 8.210 nan 0.000 0.405 42 E N 0.712 120.773 120.200 -0.231 0.000 2.070 42 E HA -0.294 4.051 4.350 -0.009 0.000 0.197 42 E C 2.299 178.564 176.600 -0.558 0.000 1.004 42 E CA 1.514 57.731 56.400 -0.304 0.000 0.805 42 E CB -0.352 29.216 29.700 -0.220 0.000 0.744 42 E HN 0.258 nan 8.360 nan 0.000 0.451 43 R N 0.753 120.972 120.500 -0.468 0.000 2.075 43 R HA -0.089 4.246 4.340 -0.009 0.000 0.232 43 R C 2.163 178.306 176.300 -0.262 0.000 1.126 43 R CA 0.858 56.693 56.100 -0.443 0.000 0.963 43 R CB -0.499 29.627 30.300 -0.291 0.000 0.858 43 R HN 0.112 nan 8.270 nan 0.000 0.435 44 L N 1.125 122.228 121.223 -0.199 0.000 2.013 44 L HA -0.229 4.106 4.340 -0.009 0.000 0.212 44 L C 2.112 178.938 176.870 -0.075 0.000 1.073 44 L CA 1.910 56.689 54.840 -0.102 0.000 0.753 44 L CB -1.276 40.726 42.059 -0.096 0.000 0.890 44 L HN 0.352 nan 8.230 nan 0.000 0.432 45 Q N -1.375 118.351 119.800 -0.123 0.000 2.308 45 Q HA -0.205 4.129 4.340 -0.009 0.000 0.209 45 Q C 1.508 177.548 176.000 0.067 0.000 0.985 45 Q CA 1.243 57.014 55.803 -0.053 0.000 0.881 45 Q CB -0.236 28.455 28.738 -0.078 0.000 0.917 45 Q HN 0.576 nan 8.270 nan 0.000 0.443 46 H N -0.976 118.091 119.070 -0.005 0.000 2.543 46 H HA 0.164 4.714 4.556 -0.009 0.000 0.269 46 H C 0.464 175.800 175.328 0.012 0.000 1.005 46 H CA 0.464 56.516 56.048 0.007 0.000 1.146 46 H CB 0.008 29.780 29.762 0.017 0.000 1.353 46 H HN 0.239 nan 8.280 nan 0.000 0.595 50 Q N -0.384 119.424 119.800 0.014 0.000 2.430 50 Q HA -0.095 4.240 4.340 -0.009 0.000 0.307 50 Q C -2.499 173.506 176.000 0.008 0.000 1.434 50 Q CA 0.448 56.255 55.803 0.008 0.000 0.762 50 Q CB -1.673 27.074 28.738 0.016 0.000 1.093 50 Q HN 0.340 nan 8.270 nan 0.000 0.370 51 P HA 0.448 nan 4.420 nan 0.000 0.284 51 P C -0.355 176.933 177.300 -0.019 0.000 1.253 51 P CA -0.395 62.703 63.100 -0.004 0.000 0.800 51 P CB 1.564 33.260 31.700 -0.006 0.000 0.961 52 V N 4.011 123.912 119.914 -0.022 0.000 2.638 52 V HA 0.236 4.350 4.120 -0.009 0.000 0.306 52 V C -0.037 176.041 176.094 -0.026 0.000 1.052 52 V CA -0.874 61.408 62.300 -0.030 0.000 0.885 52 V CB 1.973 33.770 31.823 -0.044 0.000 0.999 52 V HN 0.423 nan 8.190 nan 0.000 0.424 53 L N 5.628 126.836 121.223 -0.026 0.000 2.276 53 L HA 0.659 4.994 4.340 -0.009 0.000 0.286 53 L C -0.358 176.497 176.870 -0.024 0.000 1.061 53 L CA 0.342 55.167 54.840 -0.024 0.000 0.807 53 L CB 0.954 42.995 42.059 -0.030 0.000 1.177 53 L HN 0.802 nan 8.230 nan 0.000 0.429 54 M N 5.977 125.563 119.600 -0.023 0.000 2.311 54 M HA 0.509 4.984 4.480 -0.009 0.000 0.325 54 M C -1.712 174.572 176.300 -0.027 0.000 1.061 54 M CA -0.570 54.712 55.300 -0.030 0.000 0.957 54 M CB 1.344 33.922 32.600 -0.037 0.000 1.646 54 M HN 0.557 nan 8.290 nan 0.000 0.434 55 L N 3.917 125.122 121.223 -0.031 0.000 2.287 55 L HA 0.495 4.829 4.340 -0.009 0.000 0.287 55 L C 0.234 177.085 176.870 -0.032 0.000 1.022 55 L CA -0.666 54.159 54.840 -0.026 0.000 0.814 55 L CB 1.573 43.618 42.059 -0.023 0.000 1.217 55 L HN 0.774 nan 8.230 nan 0.000 0.420 56 S N 3.588 119.271 115.700 -0.029 0.000 2.669 56 S HA 0.609 5.074 4.470 -0.009 0.000 0.270 56 S C -2.497 172.091 174.600 -0.021 0.000 1.225 56 S CA -1.214 56.967 58.200 -0.031 0.000 0.991 56 S CB 1.411 64.591 63.200 -0.035 0.000 0.987 56 S HN 0.261 nan 8.310 nan 0.000 0.552 57 P HA 0.570 nan 4.420 nan 0.000 0.273 57 P C -0.056 177.268 177.300 0.042 0.000 1.250 57 P CA 0.131 63.244 63.100 0.022 0.000 0.793 57 P CB 0.421 32.176 31.700 0.092 0.000 1.011 58 G N -0.368 108.471 108.800 0.065 0.000 2.361 58 G HA2 0.354 4.309 3.960 -0.009 0.000 0.299 58 G HA3 0.354 4.309 3.960 -0.009 0.000 0.299 58 G C -3.280 171.651 174.900 0.053 0.000 1.544 58 G CA -0.749 44.373 45.100 0.037 0.000 0.860 58 G HN 0.324 nan 8.290 nan 0.000 0.610 59 P HA 0.554 nan 4.420 nan 0.000 0.274 59 P C 0.836 178.155 177.300 0.031 0.000 1.256 59 P CA 1.147 64.275 63.100 0.047 0.000 0.795 59 P CB 1.013 32.731 31.700 0.030 0.000 1.038 60 G N 0.318 109.139 108.800 0.034 0.000 2.888 60 G HA2 -0.094 3.861 3.960 -0.009 0.000 0.441 60 G HA3 -0.094 3.861 3.960 -0.009 0.000 0.441 60 G C -0.165 174.739 174.900 0.008 0.000 1.461 60 G CA -0.157 44.956 45.100 0.020 0.000 0.897 60 G HN 0.865 nan 8.290 nan 0.000 0.547 61 T N -0.511 114.045 114.554 0.004 0.000 2.899 61 T HA 0.673 5.018 4.350 -0.009 0.000 0.284 61 T C -0.424 174.273 174.700 -0.005 0.000 1.004 61 T CA -0.562 61.536 62.100 -0.004 0.000 1.043 61 T CB 1.956 70.823 68.868 -0.002 0.000 1.013 61 T HN 0.582 nan 8.240 nan 0.000 0.518 62 P HA -0.179 nan 4.420 nan 0.000 0.218 62 P C 1.606 178.900 177.300 -0.010 0.000 1.154 62 P CA 1.292 64.386 63.100 -0.011 0.000 0.872 62 P CB -0.166 31.525 31.700 -0.015 0.000 0.790 63 S N -0.007 115.687 115.700 -0.009 0.000 2.399 63 S HA -0.129 4.336 4.470 -0.009 0.000 0.231 63 S C 1.608 176.203 174.600 -0.008 0.000 1.022 63 S CA 1.241 59.435 58.200 -0.010 0.000 0.983 63 S CB -0.661 62.534 63.200 -0.008 0.000 0.803 63 S HN 0.385 nan 8.310 nan 0.000 0.480 64 E N 1.058 121.255 120.200 -0.004 0.000 2.489 64 E HA 0.234 4.579 4.350 -0.009 0.000 0.193 64 E C 0.653 177.252 176.600 -0.002 0.000 1.057 64 E CA -0.005 56.394 56.400 -0.002 0.000 0.866 64 E CB 0.082 29.782 29.700 0.001 0.000 0.916 64 E HN 0.381 nan 8.360 nan 0.000 0.500 65 A N 1.367 124.185 122.820 -0.004 0.000 3.046 65 A HA 0.415 4.730 4.320 -0.009 0.000 0.259 65 A C 1.280 178.862 177.584 -0.004 0.000 1.843 65 A CA 0.428 52.464 52.037 -0.003 0.000 1.451 65 A CB -1.462 17.535 19.000 -0.005 0.000 1.025 65 A HN 0.294 nan 8.150 nan 0.000 0.625 66 G N 0.215 109.014 108.800 -0.002 0.000 2.652 66 G HA2 -0.487 3.468 3.960 -0.009 0.000 0.318 66 G HA3 -0.487 3.468 3.960 -0.009 0.000 0.318 66 G C 1.505 176.399 174.900 -0.010 0.000 1.295 66 G CA 1.440 46.538 45.100 -0.003 0.000 0.999 66 G HN 1.945 nan 8.290 nan 0.000 0.548 67 C N 0.152 119.444 119.300 -0.013 0.000 2.539 67 C HA 0.551 5.006 4.460 -0.009 0.000 0.271 67 C C 2.660 177.633 174.990 -0.029 0.000 1.412 67 C CA 1.393 60.397 59.018 -0.024 0.000 1.729 67 C CB -1.536 26.186 27.740 -0.031 0.000 1.739 67 C HN 0.712 nan 8.230 nan 0.000 0.570 68 M N 2.450 122.037 119.600 -0.023 0.000 2.080 68 M HA -0.029 4.446 4.480 -0.009 0.000 0.260 68 M C -0.721 175.559 176.300 -0.032 0.000 1.068 68 M CA 2.368 57.653 55.300 -0.026 0.000 1.109 68 M CB -1.080 31.509 32.600 -0.019 0.000 1.342 68 M HN 0.144 nan 8.290 nan 0.000 0.405 69 P HA -0.203 nan 4.420 nan 0.000 0.216 69 P C 1.070 178.344 177.300 -0.044 0.000 1.153 69 P CA 1.515 64.594 63.100 -0.036 0.000 0.858 69 P CB -0.232 31.450 31.700 -0.029 0.000 0.789 70 E N -0.767 119.408 120.200 -0.041 0.000 2.051 70 E HA -0.180 4.164 4.350 -0.009 0.000 0.192 70 E C 1.865 178.433 176.600 -0.054 0.000 0.991 70 E CA 0.928 57.300 56.400 -0.046 0.000 0.799 70 E CB -0.490 29.185 29.700 -0.041 0.000 0.748 70 E HN 0.020 nan 8.360 nan 0.000 0.449 71 L N 0.887 122.078 121.223 -0.053 0.000 2.127 71 L HA -0.182 4.152 4.340 -0.009 0.000 0.211 71 L C 2.221 179.054 176.870 -0.061 0.000 1.089 71 L CA 1.286 56.090 54.840 -0.059 0.000 0.757 71 L CB -0.392 41.633 42.059 -0.056 0.000 0.899 71 L HN 0.199 nan 8.230 nan 0.000 0.434 72 L N -2.149 119.037 121.223 -0.061 0.000 2.023 72 L HA -0.200 4.135 4.340 -0.009 0.000 0.205 72 L C 2.542 179.351 176.870 -0.101 0.000 1.073 72 L CA 0.737 55.533 54.840 -0.074 0.000 0.745 72 L CB -0.438 41.581 42.059 -0.068 0.000 0.900 72 L HN 0.165 nan 8.230 nan 0.000 0.435 73 Q N 0.118 119.860 119.800 -0.097 0.000 2.133 73 Q HA -0.258 4.077 4.340 -0.009 0.000 0.208 73 Q C 2.263 178.207 176.000 -0.092 0.000 0.991 73 Q CA 1.956 57.697 55.803 -0.102 0.000 0.867 73 Q CB -0.123 28.568 28.738 -0.078 0.000 0.911 73 Q HN 0.244 nan 8.270 nan 0.000 0.417 74 R N -1.359 119.095 120.500 -0.077 0.000 2.127 74 R HA 0.148 4.482 4.340 -0.009 0.000 0.217 74 R C 1.724 177.983 176.300 -0.069 0.000 1.074 74 R CA 0.620 56.678 56.100 -0.069 0.000 0.991 74 R CB 0.191 30.454 30.300 -0.062 0.000 0.895 74 R HN 0.223 nan 8.270 nan 0.000 0.450 75 L N -0.274 120.906 121.223 -0.070 0.000 2.513 75 L HA 0.184 4.519 4.340 -0.009 0.000 0.222 75 L C 0.356 177.190 176.870 -0.060 0.000 1.096 75 L CA -0.113 54.690 54.840 -0.062 0.000 0.857 75 L CB 0.085 42.110 42.059 -0.057 0.000 1.026 75 L HN -0.058 nan 8.230 nan 0.000 0.469 76 R N 0.887 121.338 120.500 -0.081 0.000 2.488 76 R HA 0.139 4.474 4.340 -0.009 0.000 0.317 76 R C 1.141 177.406 176.300 -0.059 0.000 0.941 76 R CA 1.064 57.115 56.100 -0.082 0.000 1.076 76 R CB -0.015 30.169 30.300 -0.193 0.000 0.917 76 R HN 0.348 nan 8.270 nan 0.000 0.407 77 G N 1.923 110.707 108.800 -0.026 0.000 2.232 77 G HA2 -0.255 3.700 3.960 -0.009 0.000 0.226 77 G HA3 -0.255 3.700 3.960 -0.009 0.000 0.226 77 G C 0.824 175.704 174.900 -0.033 0.000 0.996 77 G CA -0.030 45.055 45.100 -0.025 0.000 0.626 77 G HN 0.560 nan 8.290 nan 0.000 0.509 78 Q N -0.178 119.599 119.800 -0.038 0.000 2.259 78 Q HA 0.391 4.726 4.340 -0.009 0.000 0.201 78 Q C 1.546 177.522 176.000 -0.040 0.000 0.938 78 Q CA 1.473 57.252 55.803 -0.039 0.000 0.872 78 Q CB 0.400 29.113 28.738 -0.043 0.000 0.971 78 Q HN 1.064 nan 8.270 nan 0.000 0.494 79 L N -2.552 118.647 121.223 -0.039 0.000 2.469 79 L HA 0.678 5.013 4.340 -0.009 0.000 0.256 79 L C -2.974 173.874 176.870 -0.036 0.000 1.006 79 L CA -2.521 52.294 54.840 -0.041 0.000 0.832 79 L CB 2.139 44.175 42.059 -0.038 0.000 1.421 79 L HN -0.291 nan 8.230 nan 0.000 0.410 80 P HA 0.337 nan 4.420 nan 0.000 0.271 80 P C -0.936 176.361 177.300 -0.005 0.000 1.226 80 P CA 0.470 63.549 63.100 -0.034 0.000 0.765 80 P CB 0.553 32.216 31.700 -0.061 0.000 0.835 81 I N 4.398 124.982 120.570 0.023 0.000 2.389 81 I HA 0.390 4.555 4.170 -0.009 0.000 0.288 81 I C 0.201 176.328 176.117 0.016 0.000 0.999 81 I CA -0.722 60.586 61.300 0.014 0.000 1.129 81 I CB 1.354 39.365 38.000 0.017 0.000 1.288 81 I HN 0.136 nan 8.210 nan 0.000 0.444 82 I N 5.200 125.759 120.570 -0.018 0.000 2.362 82 I HA 0.479 4.644 4.170 -0.009 0.000 0.289 82 I C 0.487 176.557 176.117 -0.078 0.000 0.994 82 I CA -0.248 61.009 61.300 -0.071 0.000 1.158 82 I CB 1.784 39.736 38.000 -0.079 0.000 1.315 82 I HN 0.625 nan 8.210 nan 0.000 0.451 83 G N 7.416 116.157 108.800 -0.099 0.000 2.416 83 G HA2 0.681 4.636 3.960 -0.009 0.000 0.324 83 G HA3 0.681 4.636 3.960 -0.009 0.000 0.324 83 G C -0.765 174.106 174.900 -0.048 0.000 1.194 83 G CA -0.353 44.713 45.100 -0.057 0.000 0.922 83 G HN 0.332 nan 8.290 nan 0.000 0.467 84 I N 1.966 122.507 120.570 -0.048 0.000 2.406 84 I HA 0.312 4.476 4.170 -0.009 0.000 0.290 84 I C 1.172 177.225 176.117 -0.107 0.000 0.999 84 I CA -0.361 60.882 61.300 -0.096 0.000 1.124 84 I CB 0.252 38.170 38.000 -0.137 0.000 1.289 84 I HN 0.838 nan 8.210 nan 0.000 0.441 85 C N 5.220 124.452 119.300 -0.113 0.000 1.976 85 C HA -0.344 4.111 4.460 -0.009 0.000 0.111 85 C C 2.353 177.374 174.990 0.052 0.000 0.830 85 C CA 1.664 60.659 59.018 -0.038 0.000 0.873 85 C CB -1.604 26.073 27.740 -0.106 0.000 3.215 85 C HN 0.905 nan 8.230 nan 0.000 1.057 86 L N 2.268 123.504 121.223 0.022 0.000 2.129 86 L HA 0.119 4.454 4.340 -0.009 0.000 0.212 86 L C 2.309 179.185 176.870 0.010 0.000 1.087 86 L CA 3.385 58.232 54.840 0.012 0.000 0.757 86 L CB -1.042 41.022 42.059 0.009 0.000 0.896 86 L HN 0.847 nan 8.230 nan 0.000 0.434 87 G N -1.973 106.832 108.800 0.007 0.000 2.394 87 G HA2 -0.298 3.657 3.960 -0.009 0.000 0.215 87 G HA3 -0.298 3.657 3.960 -0.009 0.000 0.215 87 G C 1.640 176.541 174.900 0.002 0.000 1.165 87 G CA 0.724 45.822 45.100 -0.005 0.000 0.784 87 G HN 0.629 nan 8.290 nan 0.000 0.535 88 H N 0.622 119.655 119.070 -0.061 0.000 2.353 88 H HA -0.026 4.525 4.556 -0.008 0.000 0.300 88 H C 2.437 177.753 175.328 -0.020 0.000 1.090 88 H CA 1.890 57.906 56.048 -0.054 0.000 1.327 88 H CB -0.036 29.691 29.762 -0.058 0.000 1.383 88 H HN 0.397 nan 8.280 nan 0.000 0.508 89 Q N 0.122 119.894 119.800 -0.047 0.000 2.119 89 Q HA -0.017 4.318 4.340 -0.009 0.000 0.201 89 Q C 2.594 178.543 176.000 -0.085 0.000 0.972 89 Q CA 1.301 57.058 55.803 -0.077 0.000 0.847 89 Q CB -0.032 28.714 28.738 0.012 0.000 0.903 89 Q HN 0.545 nan 8.270 nan 0.000 0.433 90 A N 0.542 123.330 122.820 -0.053 0.000 1.933 90 A HA -0.164 4.150 4.320 -0.009 0.000 0.218 90 A C 1.989 179.556 177.584 -0.029 0.000 1.175 90 A CA 1.064 53.080 52.037 -0.035 0.000 0.628 90 A CB -0.540 18.445 19.000 -0.025 0.000 0.814 90 A HN 0.324 nan 8.150 nan 0.000 0.444 91 I N -0.689 119.853 120.570 -0.047 0.000 2.202 91 I HA -0.191 3.974 4.170 -0.009 0.000 0.242 91 I C 2.335 178.496 176.117 0.073 0.000 1.091 91 I CA 0.984 62.301 61.300 0.030 0.000 1.368 91 I CB -0.276 37.715 38.000 -0.016 0.000 1.058 91 I HN 0.145 nan 8.210 nan 0.000 0.410 92 V N 0.701 120.553 119.914 -0.103 0.000 2.332 92 V HA -0.293 3.822 4.120 -0.009 0.000 0.248 92 V C 2.371 178.480 176.094 0.024 0.000 1.055 92 V CA 1.895 64.149 62.300 -0.076 0.000 1.038 92 V CB -0.612 31.109 31.823 -0.169 0.000 0.651 92 V HN 0.434 nan 8.190 nan 0.000 0.450 93 E N 0.005 120.207 120.200 0.003 0.000 2.077 93 E HA -0.194 4.150 4.350 -0.009 0.000 0.193 93 E C 2.331 178.945 176.600 0.023 0.000 0.989 93 E CA 1.226 57.633 56.400 0.011 0.000 0.800 93 E CB -0.317 29.378 29.700 -0.007 0.000 0.746 93 E HN 0.595 nan 8.360 nan 0.000 0.452 94 A N 0.289 123.123 122.820 0.024 0.000 2.024 94 A HA -0.179 4.135 4.320 -0.009 0.000 0.220 94 A C 1.214 178.743 177.584 -0.092 0.000 1.164 94 A CA 1.287 53.295 52.037 -0.048 0.000 0.643 94 A CB -0.446 18.505 19.000 -0.082 0.000 0.806 94 A HN 0.304 nan 8.150 nan 0.000 0.451 95 Y N -1.448 118.829 120.300 -0.038 0.000 2.555 95 Y HA 0.409 4.954 4.550 -0.009 0.000 0.259 95 Y C 1.597 177.484 175.900 -0.021 0.000 1.179 95 Y CA 0.182 58.266 58.100 -0.027 0.000 1.230 95 Y CB 0.410 38.854 38.460 -0.026 0.000 1.146 95 Y HN 0.404 nan 8.280 nan 0.000 0.526 96 G N -0.581 108.279 108.800 0.100 0.000 2.163 96 G HA2 -0.198 3.757 3.960 -0.009 0.000 0.213 96 G HA3 -0.198 3.757 3.960 -0.009 0.000 0.213 96 G C 0.711 175.638 174.900 0.045 0.000 0.991 96 G CA -0.199 44.935 45.100 0.058 0.000 0.653 96 G HN 0.698 nan 8.290 nan 0.000 0.518 97 G N -1.498 107.330 108.800 0.046 0.000 2.510 97 G HA2 0.578 4.533 3.960 -0.009 0.000 0.280 97 G HA3 0.578 4.533 3.960 -0.009 0.000 0.280 97 G C 0.329 175.239 174.900 0.017 0.000 1.386 97 G CA 0.894 46.009 45.100 0.025 0.000 1.047 97 G HN 0.334 nan 8.290 nan 0.000 0.527 98 Q N -2.365 117.445 119.800 0.016 0.000 2.282 98 Q HA 0.463 4.798 4.340 -0.009 0.000 0.193 98 Q C -0.092 175.919 176.000 0.019 0.000 0.742 98 Q CA 0.439 56.252 55.803 0.017 0.000 0.560 98 Q CB 0.792 29.543 28.738 0.021 0.000 2.766 98 Q HN 0.750 nan 8.270 nan 0.000 0.318 99 V N -1.268 118.666 119.914 0.033 0.000 3.488 99 V HA -0.043 4.071 4.120 -0.009 0.000 0.500 99 V C 0.772 176.887 176.094 0.036 0.000 0.682 99 V CA 1.044 63.373 62.300 0.049 0.000 2.049 99 V CB -1.658 30.204 31.823 0.065 0.000 2.482 99 V HN 1.037 nan 8.190 nan 0.000 0.507 100 G N 0.498 109.324 108.800 0.043 0.000 2.490 100 G HA2 -0.244 3.710 3.960 -0.009 0.000 0.214 100 G HA3 -0.244 3.710 3.960 -0.009 0.000 0.214 100 G C 0.036 174.959 174.900 0.038 0.000 1.151 100 G CA 0.859 45.974 45.100 0.025 0.000 0.684 100 G HN 1.584 nan 8.290 nan 0.000 0.518 101 Q N 0.706 120.529 119.800 0.038 0.000 2.478 101 Q HA 0.387 4.721 4.340 -0.009 0.000 0.323 101 Q C 0.964 176.995 176.000 0.051 0.000 1.087 101 Q CA 1.977 57.804 55.803 0.040 0.000 1.056 101 Q CB -0.017 28.741 28.738 0.034 0.000 1.018 101 Q HN 2.148 nan 8.270 nan 0.000 0.387 102 A N 2.605 125.458 122.820 0.054 0.000 2.876 102 A HA -0.135 4.180 4.320 -0.009 0.000 0.287 102 A C 0.693 178.331 177.584 0.090 0.000 1.455 102 A CA 0.397 52.472 52.037 0.062 0.000 0.744 102 A CB -2.013 17.017 19.000 0.050 0.000 1.041 102 A HN 0.977 nan 8.150 nan 0.000 0.500 103 G N -0.049 108.822 108.800 0.119 0.000 2.789 103 G HA2 0.374 4.329 3.960 -0.009 0.000 0.281 103 G HA3 0.374 4.329 3.960 -0.009 0.000 0.281 103 G C 0.757 175.772 174.900 0.192 0.000 0.708 103 G CA 0.505 45.730 45.100 0.208 0.000 2.067 103 G HN 0.625 nan 8.290 nan 0.000 0.554 104 E N 1.491 121.766 120.200 0.124 0.000 1.994 104 E HA 0.038 4.383 4.350 -0.009 0.000 0.197 104 E C 1.330 177.962 176.600 0.052 0.000 0.982 104 E CA 0.625 57.070 56.400 0.076 0.000 0.855 104 E CB -0.280 29.449 29.700 0.048 0.000 0.806 104 E HN 0.590 nan 8.360 nan 0.000 0.495 105 I N -1.368 119.223 120.570 0.034 0.000 9.152 105 I HA -0.327 3.838 4.170 -0.009 0.000 0.189 105 I C 0.428 176.525 176.117 -0.033 0.000 1.870 105 I CA 0.288 61.585 61.300 -0.006 0.000 2.037 105 I CB -0.852 37.119 38.000 -0.049 0.000 3.966 105 I HN 0.278 nan 8.210 nan 0.000 0.169 106 L N -0.927 120.265 121.223 -0.051 0.000 2.701 106 L HA 0.235 4.570 4.340 -0.009 0.000 0.203 106 L C 0.412 177.283 176.870 0.002 0.000 1.667 106 L CA -0.528 54.282 54.840 -0.050 0.000 1.297 106 L CB -0.200 41.781 42.059 -0.131 0.000 1.693 106 L HN 0.821 nan 8.230 nan 0.000 0.488 107 H N -0.002 119.037 119.070 -0.052 0.000 3.174 107 H HA -0.184 4.370 4.556 -0.005 0.000 0.351 107 H C 0.794 176.068 175.328 -0.091 0.000 1.232 107 H CA 0.356 56.369 56.048 -0.059 0.000 1.319 107 H CB 0.313 30.049 29.762 -0.043 0.000 1.208 107 H HN 0.667 nan 8.280 nan 0.000 0.597 108 G N 1.415 110.210 108.800 -0.009 0.000 2.894 108 G HA2 -0.136 3.819 3.960 -0.009 0.000 0.203 108 G HA3 -0.136 3.819 3.960 -0.009 0.000 0.203 108 G C 0.055 174.888 174.900 -0.111 0.000 1.173 108 G CA 0.603 45.650 45.100 -0.087 0.000 0.854 108 G HN 0.566 nan 8.290 nan 0.000 0.510 109 K N -1.905 118.432 120.400 -0.105 0.000 2.481 109 K HA -0.009 4.306 4.320 -0.009 0.000 0.332 109 K C 0.368 176.876 176.600 -0.153 0.000 1.472 109 K CA 1.212 57.404 56.287 -0.158 0.000 0.944 109 K CB -0.876 31.455 32.500 -0.282 0.000 1.069 109 K HN 1.681 nan 8.250 nan 0.000 0.925 110 A N -0.992 121.715 122.820 -0.189 0.000 2.434 110 A HA 0.235 4.550 4.320 -0.009 0.000 0.680 110 A C -0.559 176.895 177.584 -0.218 0.000 0.170 110 A CA 0.027 51.954 52.037 -0.183 0.000 0.090 110 A CB -1.138 17.781 19.000 -0.135 0.000 3.936 110 A HN 0.668 nan 8.150 nan 0.000 0.544 111 S N 0.906 116.404 115.700 -0.337 0.000 2.454 111 S HA 0.757 5.221 4.470 -0.009 0.000 0.306 111 S C 0.457 174.798 174.600 -0.431 0.000 1.100 111 S CA 0.126 58.002 58.200 -0.540 0.000 1.087 111 S CB 1.735 64.280 63.200 -1.092 0.000 1.019 111 S HN 2.141 nan 8.310 nan 0.000 0.480 112 A N 4.003 126.686 122.820 -0.228 0.000 2.506 112 A HA 0.490 4.805 4.320 -0.009 0.000 0.320 112 A C 0.401 177.981 177.584 -0.007 0.000 1.424 112 A CA -0.679 51.301 52.037 -0.095 0.000 1.044 112 A CB -0.790 18.210 19.000 0.000 0.000 1.140 112 A HN 0.882 nan 8.150 nan 0.000 0.538 113 I N 0.154 120.653 120.570 -0.119 0.000 2.720 113 I HA 0.649 4.814 4.170 -0.009 0.000 0.287 113 I C 0.285 176.407 176.117 0.008 0.000 1.090 113 I CA -0.537 60.752 61.300 -0.018 0.000 1.384 113 I CB 1.510 39.397 38.000 -0.188 0.000 1.420 113 I HN 0.463 nan 8.210 nan 0.000 0.575 114 A N 5.932 128.763 122.820 0.018 0.000 2.276 114 A HA 0.549 4.863 4.320 -0.009 0.000 0.316 114 A C -0.198 177.313 177.584 -0.121 0.000 1.229 114 A CA -0.609 51.386 52.037 -0.070 0.000 0.851 114 A CB 0.213 19.172 19.000 -0.067 0.000 1.165 114 A HN 0.994 nan 8.150 nan 0.000 0.513 115 H N 0.553 119.441 119.070 -0.303 0.000 2.960 115 H HA 0.539 5.089 4.556 -0.009 0.000 0.302 115 H C -0.894 174.261 175.328 -0.289 0.000 1.515 115 H CA -0.118 55.632 56.048 -0.495 0.000 1.431 115 H CB 1.110 30.200 29.762 -1.120 0.000 1.890 115 H HN 0.520 nan 8.280 nan 0.000 0.762 116 D N -2.097 118.251 120.400 -0.087 0.000 2.368 116 D HA 0.135 4.770 4.640 -0.009 0.000 0.218 116 D C 1.287 177.631 176.300 0.074 0.000 1.112 116 D CA 0.117 54.101 54.000 -0.028 0.000 0.834 116 D CB -0.280 40.527 40.800 0.011 0.000 0.953 116 D HN 0.988 nan 8.370 nan 0.000 0.505 117 G N 0.102 109.069 108.800 0.278 0.000 2.321 117 G HA2 -0.326 3.629 3.960 -0.009 0.000 0.287 117 G HA3 -0.326 3.629 3.960 -0.009 0.000 0.287 117 G C -0.192 174.843 174.900 0.224 0.000 1.018 117 G CA 0.598 45.875 45.100 0.295 0.000 0.855 117 G HN 0.501 nan 8.290 nan 0.000 0.507 118 E N -1.463 118.885 120.200 0.247 0.000 2.336 118 E HA 0.615 4.959 4.350 -0.009 0.000 0.267 118 E C 1.006 177.714 176.600 0.180 0.000 0.906 118 E CA -0.420 56.090 56.400 0.183 0.000 0.781 118 E CB 1.598 31.382 29.700 0.141 0.000 1.261 118 E HN 1.137 nan 8.360 nan 0.000 0.436 119 G N 1.258 110.140 108.800 0.137 0.000 2.583 119 G HA2 -0.416 3.539 3.960 -0.009 0.000 0.292 119 G HA3 -0.416 3.539 3.960 -0.009 0.000 0.292 119 G C 0.836 175.732 174.900 -0.005 0.000 1.203 119 G CA 0.811 45.951 45.100 0.067 0.000 0.987 119 G HN 0.530 nan 8.290 nan 0.000 0.554 120 M N -0.343 119.113 119.600 -0.239 0.000 2.144 120 M HA 0.180 4.655 4.480 -0.009 0.000 0.260 120 M C 2.157 178.315 176.300 -0.237 0.000 1.067 120 M CA 2.091 57.242 55.300 -0.250 0.000 1.095 120 M CB -0.630 31.707 32.600 -0.439 0.000 1.365 120 M HN 0.287 nan 8.290 nan 0.000 0.406 121 F N 0.763 120.671 119.950 -0.070 0.000 2.802 121 F HA 0.325 4.846 4.527 -0.010 0.000 0.300 121 F C 1.368 177.158 175.800 -0.017 0.000 1.168 121 F CA -0.339 57.574 58.000 -0.145 0.000 1.433 121 F CB -0.985 37.872 39.000 -0.238 0.000 1.115 121 F HN 0.017 nan 8.300 nan 0.000 0.582 122 A N 0.044 122.974 122.820 0.183 0.000 2.488 122 A HA 0.447 4.761 4.320 -0.009 0.000 0.249 122 A C 1.535 179.189 177.584 0.116 0.000 1.083 122 A CA 0.597 52.729 52.037 0.158 0.000 0.768 122 A CB -0.563 18.509 19.000 0.120 0.000 1.017 122 A HN 0.822 nan 8.150 nan 0.000 0.496 123 G N 1.352 110.224 108.800 0.120 0.000 2.225 123 G HA2 -0.196 3.758 3.960 -0.009 0.000 0.254 123 G HA3 -0.196 3.758 3.960 -0.009 0.000 0.254 123 G C 0.264 175.207 174.900 0.072 0.000 0.988 123 G CA 0.410 45.556 45.100 0.075 0.000 0.625 123 G HN 0.662 nan 8.290 nan 0.000 0.527 124 M N 1.446 121.123 119.600 0.129 0.000 2.235 124 M HA 0.653 5.128 4.480 -0.009 0.000 0.351 124 M C 1.033 177.464 176.300 0.218 0.000 1.178 124 M CA -0.478 54.895 55.300 0.122 0.000 1.143 124 M CB 0.582 33.225 32.600 0.073 0.000 1.530 124 M HN 0.723 nan 8.290 nan 0.000 0.461 125 A N 3.447 126.345 122.820 0.130 0.000 2.586 125 A HA 0.109 4.423 4.320 -0.009 0.000 0.231 125 A C 0.230 177.949 177.584 0.225 0.000 1.055 125 A CA 0.268 52.375 52.037 0.118 0.000 0.756 125 A CB -0.229 18.817 19.000 0.078 0.000 0.988 125 A HN 0.822 nan 8.150 nan 0.000 0.509 126 N N 1.324 120.058 118.700 0.056 0.000 2.430 126 N HA 0.551 5.286 4.740 -0.009 0.000 0.290 126 N C -2.821 172.642 175.510 -0.078 0.000 1.063 126 N CA -1.313 51.670 53.050 -0.112 0.000 0.883 126 N CB 1.461 39.676 38.487 -0.453 0.000 1.465 126 N HN 0.498 nan 8.380 nan 0.000 0.493 127 P HA 0.257 nan 4.420 nan 0.000 0.272 127 P C -0.897 176.426 177.300 0.039 0.000 1.240 127 P CA -0.604 62.483 63.100 -0.020 0.000 0.791 127 P CB 0.731 32.429 31.700 -0.003 0.000 0.978 128 L N 2.960 124.216 121.223 0.056 0.000 2.280 128 L HA 0.450 4.784 4.340 -0.009 0.000 0.287 128 L C -2.503 174.299 176.870 -0.112 0.000 1.023 128 L CA -2.531 52.318 54.840 0.015 0.000 0.819 128 L CB 1.118 43.184 42.059 0.011 0.000 1.212 128 L HN 0.235 nan 8.230 nan 0.000 0.420 129 P HA 0.186 nan 4.420 nan 0.000 0.276 129 P C -1.050 176.127 177.300 -0.206 0.000 1.264 129 P CA 0.041 63.056 63.100 -0.142 0.000 0.769 129 P CB 1.022 32.672 31.700 -0.084 0.000 0.840 130 V N 0.650 120.390 119.914 -0.290 0.000 3.078 130 V HA 0.891 5.005 4.120 -0.009 0.000 0.311 130 V C -0.620 175.357 176.094 -0.195 0.000 1.138 130 V CA -1.613 60.512 62.300 -0.291 0.000 1.007 130 V CB 1.766 33.194 31.823 -0.658 0.000 1.045 130 V HN 0.541 nan 8.190 nan 0.000 0.432 131 A N 2.828 125.618 122.820 -0.051 0.000 2.366 131 A HA 0.806 5.120 4.320 -0.009 0.000 0.272 131 A C 0.189 177.829 177.584 0.094 0.000 1.135 131 A CA -0.489 51.524 52.037 -0.040 0.000 0.804 131 A CB 0.207 19.236 19.000 0.048 0.000 1.064 131 A HN 0.885 nan 8.150 nan 0.000 0.499 132 R N 1.394 121.851 120.500 -0.071 0.000 2.534 132 R HA 0.428 4.763 4.340 -0.009 0.000 0.301 132 R C -1.194 175.009 176.300 -0.160 0.000 0.961 132 R CA -0.347 55.784 56.100 0.052 0.000 0.871 132 R CB 1.332 31.608 30.300 -0.039 0.000 1.170 132 R HN 0.830 nan 8.270 nan 0.000 0.446 133 Y N 0.475 120.784 120.300 0.015 0.000 2.481 133 Y HA 0.278 4.822 4.550 -0.008 0.000 0.247 133 Y C 0.160 175.831 175.900 -0.381 0.000 1.151 133 Y CA 0.018 58.017 58.100 -0.168 0.000 1.238 133 Y CB 0.639 38.972 38.460 -0.212 0.000 1.179 133 Y HN 0.404 nan 8.280 nan 0.000 0.524 134 H N -1.723 117.464 119.070 0.195 0.000 2.895 134 H HA 0.519 5.070 4.556 -0.008 0.000 0.373 134 H C -0.778 174.625 175.328 0.125 0.000 1.174 134 H CA -0.611 55.534 56.048 0.161 0.000 1.144 134 H CB 2.441 32.316 29.762 0.189 0.000 1.793 134 H HN -0.084 nan 8.280 nan 0.000 0.551 135 S N 0.391 116.251 115.700 0.267 0.000 2.806 135 S HA 0.585 5.050 4.470 -0.009 0.000 0.315 135 S C 0.404 175.102 174.600 0.163 0.000 1.127 135 S CA -0.305 58.006 58.200 0.185 0.000 0.918 135 S CB 0.634 63.909 63.200 0.125 0.000 1.240 135 S HN 0.606 nan 8.310 nan 0.000 0.552 136 L N -0.073 121.226 121.223 0.125 0.000 6.012 136 L HA -0.311 4.024 4.340 -0.009 0.000 0.053 136 L C -0.355 176.570 176.870 0.091 0.000 1.922 136 L CA 1.449 56.346 54.840 0.095 0.000 1.822 136 L CB -1.690 40.413 42.059 0.073 0.000 2.570 136 L HN 0.800 nan 8.230 nan 0.000 0.949 137 V N -2.529 117.428 119.914 0.070 0.000 3.249 137 V HA -0.052 4.063 4.120 -0.009 0.000 0.469 137 V C 0.866 176.990 176.094 0.049 0.000 0.682 137 V CA 0.469 62.804 62.300 0.060 0.000 2.009 137 V CB -0.950 30.914 31.823 0.068 0.000 2.470 137 V HN 1.139 nan 8.190 nan 0.000 0.498 138 G N 1.555 110.378 108.800 0.039 0.000 2.505 138 G HA2 0.308 4.263 3.960 -0.009 0.000 0.214 138 G HA3 0.308 4.263 3.960 -0.009 0.000 0.214 138 G C 0.661 175.583 174.900 0.036 0.000 1.237 138 G CA 1.623 46.742 45.100 0.032 0.000 0.802 138 G HN 2.607 nan 8.290 nan 0.000 0.549 139 S N -1.932 113.790 115.700 0.037 0.000 3.423 139 S HA -0.201 4.264 4.470 -0.009 0.000 0.847 139 S C -0.636 173.985 174.600 0.035 0.000 1.172 139 S CA 0.817 59.041 58.200 0.040 0.000 0.998 139 S CB -1.102 62.132 63.200 0.057 0.000 0.656 139 S HN 1.111 nan 8.310 nan 0.000 0.293 140 N N 2.292 121.011 118.700 0.033 0.000 2.454 140 N HA 0.613 5.348 4.740 -0.009 0.000 0.291 140 N C -1.240 174.286 175.510 0.026 0.000 1.079 140 N CA -0.846 52.220 53.050 0.027 0.000 0.893 140 N CB 0.663 39.163 38.487 0.023 0.000 1.512 140 N HN 0.525 nan 8.380 nan 0.000 0.497 141 I N 3.566 124.151 120.570 0.025 0.000 2.354 141 I HA 0.421 4.586 4.170 -0.009 0.000 0.292 141 I C -2.013 174.110 176.117 0.011 0.000 0.989 141 I CA -2.327 58.984 61.300 0.018 0.000 1.188 141 I CB 0.748 38.764 38.000 0.026 0.000 1.342 141 I HN 0.489 nan 8.210 nan 0.000 0.457 142 P HA 0.266 nan 4.420 nan 0.000 0.271 142 P C 0.019 177.316 177.300 -0.005 0.000 1.216 142 P CA -0.273 62.834 63.100 0.012 0.000 0.771 142 P CB 0.668 32.391 31.700 0.039 0.000 0.864 146 L N 2.191 123.362 121.223 -0.086 0.000 2.445 146 L HA 0.357 4.691 4.340 -0.009 0.000 0.252 146 L C -0.275 176.549 176.870 -0.077 0.000 1.105 146 L CA 0.078 54.809 54.840 -0.180 0.000 0.943 146 L CB 0.870 42.778 42.059 -0.252 0.000 1.277 146 L HN -0.200 nan 8.230 nan 0.000 0.465 147 T N 2.611 117.141 114.554 -0.040 0.000 2.831 147 T HA 0.142 4.487 4.350 -0.009 0.000 0.291 147 T C 0.334 175.043 174.700 0.015 0.000 0.981 147 T CA 0.014 62.114 62.100 0.001 0.000 1.174 147 T CB 0.400 69.283 68.868 0.026 0.000 0.929 147 T HN 0.238 nan 8.240 nan 0.000 0.532 148 V N 5.873 125.805 119.914 0.029 0.000 2.405 148 V HA 0.112 4.227 4.120 -0.009 0.000 0.264 148 V C 1.213 177.339 176.094 0.053 0.000 1.048 148 V CA -0.497 61.835 62.300 0.054 0.000 0.966 148 V CB 0.344 32.197 31.823 0.050 0.000 1.015 148 V HN 0.920 nan 8.190 nan 0.000 0.477 149 N N 3.398 122.148 118.700 0.084 0.000 2.205 149 N HA 0.351 5.086 4.740 -0.009 0.000 0.201 149 N C -0.061 175.406 175.510 -0.072 0.000 1.128 149 N CA 0.311 53.393 53.050 0.054 0.000 0.867 149 N CB 1.146 39.729 38.487 0.159 0.000 0.996 149 N HN 0.613 nan 8.380 nan 0.000 0.503 150 A N 0.230 123.053 122.820 0.006 0.000 2.566 150 A HA 0.782 5.097 4.320 -0.009 0.000 0.297 150 A C -0.977 176.642 177.584 0.058 0.000 1.059 150 A CA -0.819 51.191 52.037 -0.046 0.000 0.691 150 A CB 1.652 20.629 19.000 -0.039 0.000 1.282 150 A HN 0.146 nan 8.150 nan 0.000 0.401 151 R N -0.143 120.383 120.500 0.043 0.000 2.855 151 R HA 0.807 5.142 4.340 -0.009 0.000 0.266 151 R C -1.902 174.500 176.300 0.171 0.000 1.034 151 R CA -0.656 55.500 56.100 0.093 0.000 0.944 151 R CB 2.164 32.490 30.300 0.043 0.000 1.219 151 R HN 0.753 nan 8.270 nan 0.000 0.474 152 F N 0.484 120.430 119.950 -0.007 0.000 2.881 152 F HA 0.418 4.939 4.527 -0.009 0.000 0.348 152 F C 0.181 175.981 175.800 0.000 0.000 1.240 152 F CA 0.644 58.635 58.000 -0.014 0.000 1.130 152 F CB 1.114 40.106 39.000 -0.014 0.000 1.417 152 F HN 0.791 nan 8.300 nan 0.000 0.585 153 G N 4.896 113.342 108.800 -0.589 0.000 2.547 153 G HA2 -0.257 3.698 3.960 -0.009 0.000 0.271 153 G HA3 -0.257 3.698 3.960 -0.009 0.000 0.271 153 G C 0.009 174.804 174.900 -0.174 0.000 1.209 153 G CA 0.339 45.163 45.100 -0.460 0.000 0.959 153 G HN 0.629 nan 8.290 nan 0.000 0.563 154 E N 1.209 121.344 120.200 -0.108 0.000 2.338 154 E HA 0.440 4.784 4.350 -0.009 0.000 0.231 154 E C 0.573 177.184 176.600 0.018 0.000 1.231 154 E CA 0.276 56.654 56.400 -0.036 0.000 1.490 154 E CB -0.169 29.512 29.700 -0.032 0.000 1.360 154 E HN 0.420 nan 8.360 nan 0.000 0.435 155 M N -0.073 119.556 119.600 0.049 0.000 2.457 155 M HA 0.328 4.803 4.480 -0.009 0.000 0.300 155 M C -0.408 175.973 176.300 0.135 0.000 1.141 155 M CA -1.000 54.369 55.300 0.115 0.000 0.901 155 M CB 2.800 35.509 32.600 0.181 0.000 1.687 155 M HN -0.305 nan 8.290 nan 0.000 0.449 156 V N 4.016 124.013 119.914 0.138 0.000 2.488 156 V HA 0.149 4.264 4.120 -0.009 0.000 0.277 156 V C 0.717 176.912 176.094 0.169 0.000 1.046 156 V CA 0.046 62.437 62.300 0.151 0.000 0.986 156 V CB 1.255 33.176 31.823 0.162 0.000 0.989 156 V HN 0.899 nan 8.190 nan 0.000 0.475 157 M N 3.371 123.082 119.600 0.185 0.000 2.491 157 M HA 0.416 4.891 4.480 -0.009 0.000 0.259 157 M C 0.490 176.966 176.300 0.293 0.000 1.163 157 M CA 0.486 55.932 55.300 0.243 0.000 1.109 157 M CB 0.372 33.131 32.600 0.265 0.000 1.353 157 M HN 0.702 nan 8.290 nan 0.000 0.500 158 A N -0.014 122.986 122.820 0.300 0.000 2.587 158 A HA 0.785 5.099 4.320 -0.009 0.000 0.293 158 A C -1.217 176.530 177.584 0.270 0.000 1.087 158 A CA -0.598 51.673 52.037 0.389 0.000 0.692 158 A CB 2.018 21.420 19.000 0.670 0.000 1.291 158 A HN -0.037 nan 8.150 nan 0.000 0.407 159 V N 1.021 121.049 119.914 0.189 0.000 3.012 159 V HA 0.787 4.902 4.120 -0.009 0.000 0.307 159 V C -0.952 175.108 176.094 -0.056 0.000 1.166 159 V CA -0.584 61.757 62.300 0.069 0.000 0.974 159 V CB 2.433 34.289 31.823 0.056 0.000 1.040 159 V HN 1.255 nan 8.190 nan 0.000 0.428 160 R N 1.759 122.218 120.500 -0.069 0.000 2.626 160 R HA 0.649 4.983 4.340 -0.009 0.000 0.274 160 R C -1.837 174.465 176.300 0.002 0.000 1.031 160 R CA -0.839 55.209 56.100 -0.086 0.000 0.898 160 R CB 2.442 32.603 30.300 -0.232 0.000 1.222 160 R HN 0.583 nan 8.270 nan 0.000 0.455 161 D N 2.157 122.613 120.400 0.093 0.000 2.454 161 D HA 0.117 4.752 4.640 -0.009 0.000 0.247 161 D C -0.335 176.109 176.300 0.240 0.000 1.129 161 D CA -0.372 53.675 54.000 0.078 0.000 0.877 161 D CB 1.397 42.177 40.800 -0.034 0.000 1.082 161 D HN 0.581 nan 8.370 nan 0.000 0.537 162 D N 2.827 123.375 120.400 0.246 0.000 2.178 162 D HA -0.137 4.498 4.640 -0.009 0.000 0.201 162 D C 1.609 177.923 176.300 0.024 0.000 0.980 162 D CA 0.857 54.995 54.000 0.229 0.000 0.842 162 D CB 0.524 41.451 40.800 0.212 0.000 0.948 162 D HN 0.318 nan 8.370 nan 0.000 0.472 163 R N 0.671 121.197 120.500 0.043 0.000 2.055 163 R HA 0.114 4.449 4.340 -0.009 0.000 0.226 163 R C 2.339 178.636 176.300 -0.006 0.000 1.135 163 R CA 0.823 56.926 56.100 0.006 0.000 0.959 163 R CB -0.198 30.119 30.300 0.029 0.000 0.854 163 R HN 0.043 nan 8.270 nan 0.000 0.431 164 R N -0.179 120.353 120.500 0.053 0.000 2.237 164 R HA 0.029 4.364 4.340 -0.009 0.000 0.219 164 R C 0.182 176.488 176.300 0.011 0.000 1.080 164 R CA 0.387 56.525 56.100 0.063 0.000 0.995 164 R CB -0.041 30.366 30.300 0.177 0.000 0.875 164 R HN -0.034 nan 8.270 nan 0.000 0.462 165 R N -0.391 120.082 120.500 -0.045 0.000 3.531 165 R HA -0.115 4.219 4.340 -0.009 0.000 0.280 165 R C -1.634 174.703 176.300 0.063 0.000 1.130 165 R CA 0.406 56.357 56.100 -0.249 0.000 0.757 165 R CB -1.962 28.138 30.300 -0.333 0.000 1.218 165 R HN 0.016 nan 8.270 nan 0.000 0.454 166 V N 0.510 120.586 119.914 0.270 0.000 2.495 166 V HA 0.706 4.821 4.120 -0.009 0.000 0.298 166 V C 0.272 176.478 176.094 0.187 0.000 1.031 166 V CA 0.039 62.481 62.300 0.237 0.000 0.871 166 V CB 1.832 33.774 31.823 0.198 0.000 0.988 166 V HN 0.553 nan 8.190 nan 0.000 0.432 167 C N 2.353 121.663 119.300 0.017 0.000 3.086 167 C HA 1.009 5.464 4.460 -0.009 0.000 0.311 167 C C 0.088 174.895 174.990 -0.305 0.000 1.260 167 C CA -0.543 58.335 59.018 -0.233 0.000 1.426 167 C CB 1.021 28.429 27.740 -0.554 0.000 1.826 167 C HN 1.096 nan 8.230 nan 0.000 0.474 168 G N 0.228 108.877 108.800 -0.253 0.000 2.533 168 G HA2 0.823 4.778 3.960 -0.009 0.000 0.304 168 G HA3 0.823 4.778 3.960 -0.009 0.000 0.304 168 G C -1.708 173.132 174.900 -0.100 0.000 1.263 168 G CA -0.689 44.360 45.100 -0.085 0.000 0.964 168 G HN 0.757 nan 8.290 nan 0.000 0.479 169 F N -0.197 119.643 119.950 -0.183 0.000 2.539 169 F HA 0.280 4.803 4.527 -0.007 0.000 0.328 169 F C 0.415 175.760 175.800 -0.758 0.000 1.148 169 F CA -0.884 56.722 58.000 -0.658 0.000 0.940 169 F CB 3.005 41.377 39.000 -1.047 0.000 1.194 169 F HN 0.454 nan 8.300 nan 0.000 0.438 170 Q N 5.258 124.662 119.800 -0.660 0.000 2.894 170 Q HA 0.294 4.629 4.340 -0.009 0.000 0.358 170 Q C -1.521 174.477 176.000 -0.003 0.000 1.155 170 Q CA 0.005 55.522 55.803 -0.476 0.000 0.960 170 Q CB -0.267 28.131 28.738 -0.565 0.000 1.428 170 Q HN 0.509 nan 8.270 nan 0.000 0.437 171 F N -3.449 116.509 119.950 0.014 0.000 2.858 171 F HA 0.441 4.963 4.527 -0.008 0.000 0.319 171 F C -1.507 174.348 175.800 0.091 0.000 1.166 171 F CA -1.303 56.774 58.000 0.129 0.000 0.899 171 F CB 0.878 39.889 39.000 0.020 0.000 1.332 171 F HN -0.026 nan 8.300 nan 0.000 0.461 172 H N 1.968 121.223 119.070 0.309 0.000 2.661 172 H HA 0.269 4.820 4.556 -0.008 0.000 0.290 172 H C -2.097 173.323 175.328 0.153 0.000 1.082 172 H CA -1.650 54.487 56.048 0.148 0.000 1.234 172 H CB 1.782 31.619 29.762 0.124 0.000 1.387 172 H HN 0.400 nan 8.280 nan 0.000 0.476 173 P HA -0.136 nan 4.420 nan 0.000 0.233 173 P C 1.194 178.527 177.300 0.056 0.000 1.167 173 P CA 0.860 64.022 63.100 0.103 0.000 0.770 173 P CB 0.481 32.178 31.700 -0.006 0.000 0.837 174 E N 0.094 120.326 120.200 0.055 0.000 2.447 174 E HA 0.010 4.355 4.350 -0.009 0.000 0.195 174 E C 0.606 177.182 176.600 -0.040 0.000 1.028 174 E CA 0.083 56.492 56.400 0.015 0.000 0.876 174 E CB -0.511 29.203 29.700 0.024 0.000 0.885 174 E HN 0.009 nan 8.360 nan 0.000 0.500 175 S N 0.668 116.340 115.700 -0.046 0.000 2.576 175 S HA 0.122 4.587 4.470 -0.009 0.000 0.276 175 S C 1.261 175.814 174.600 -0.077 0.000 1.339 175 S CA -0.466 57.660 58.200 -0.122 0.000 1.039 175 S CB 0.458 63.627 63.200 -0.052 0.000 0.902 175 S HN 0.380 nan 8.310 nan 0.000 0.516 176 I N 4.253 124.770 120.570 -0.089 0.000 2.423 176 I HA -0.163 4.002 4.170 -0.009 0.000 0.254 176 I C 1.659 177.730 176.117 -0.077 0.000 1.151 176 I CA 1.396 62.654 61.300 -0.070 0.000 1.421 176 I CB -0.047 37.918 38.000 -0.058 0.000 1.079 176 I HN 0.746 nan 8.210 nan 0.000 0.431 177 L N 0.228 121.406 121.223 -0.076 0.000 2.201 177 L HA -0.105 4.230 4.340 -0.009 0.000 0.212 177 L C 0.782 177.594 176.870 -0.097 0.000 1.105 177 L CA 0.746 55.531 54.840 -0.092 0.000 0.775 177 L CB -0.476 41.518 42.059 -0.109 0.000 0.913 177 L HN 0.171 nan 8.230 nan 0.000 0.440 178 T N -0.367 114.144 114.554 -0.073 0.000 2.992 178 T HA 0.065 4.410 4.350 -0.009 0.000 0.299 178 T C 1.307 175.934 174.700 -0.122 0.000 1.027 178 T CA -0.140 61.912 62.100 -0.080 0.000 1.001 178 T CB 0.835 69.695 68.868 -0.012 0.000 1.005 178 T HN 0.202 nan 8.240 nan 0.000 0.599 179 T N 1.512 115.954 114.554 -0.186 0.000 2.685 179 T HA -0.186 4.158 4.350 -0.009 0.000 0.268 179 T C 1.175 175.555 174.700 -0.533 0.000 1.034 179 T CA 1.318 63.204 62.100 -0.357 0.000 1.149 179 T CB -0.178 68.441 68.868 -0.415 0.000 0.860 179 T HN 0.639 nan 8.240 nan 0.000 0.449 180 H N -0.206 118.846 119.070 -0.031 0.000 2.469 180 H HA 0.417 4.968 4.556 -0.008 0.000 0.286 180 H C 2.024 177.333 175.328 -0.031 0.000 1.106 180 H CA -0.102 55.931 56.048 -0.024 0.000 1.055 180 H CB -0.188 29.562 29.762 -0.020 0.000 1.618 180 H HN 0.416 nan 8.280 nan 0.000 0.559 181 G N 0.702 109.507 108.800 0.007 0.000 2.462 181 G HA2 -0.257 3.697 3.960 -0.009 0.000 0.220 181 G HA3 -0.257 3.697 3.960 -0.009 0.000 0.220 181 G C 1.776 176.686 174.900 0.016 0.000 1.121 181 G CA 0.893 45.996 45.100 0.006 0.000 0.758 181 G HN 0.446 nan 8.290 nan 0.000 0.559 182 A N 0.504 123.342 122.820 0.030 0.000 1.897 182 A HA 0.084 4.399 4.320 -0.009 0.000 0.215 182 A C 2.299 179.915 177.584 0.054 0.000 1.181 182 A CA 1.644 53.707 52.037 0.044 0.000 0.620 182 A CB -0.419 18.608 19.000 0.045 0.000 0.821 182 A HN 0.344 nan 8.150 nan 0.000 0.443 183 R N -0.441 120.098 120.500 0.064 0.000 2.073 183 R HA -0.075 4.260 4.340 -0.009 0.000 0.234 183 R C 2.129 178.442 176.300 0.022 0.000 1.134 183 R CA 1.476 57.609 56.100 0.054 0.000 0.952 183 R CB -0.392 29.947 30.300 0.064 0.000 0.850 183 R HN 0.520 nan 8.270 nan 0.000 0.433 184 L N 0.886 122.105 121.223 -0.007 0.000 1.989 184 L HA -0.222 4.112 4.340 -0.009 0.000 0.211 184 L C 2.335 179.186 176.870 -0.031 0.000 1.071 184 L CA 1.596 56.385 54.840 -0.086 0.000 0.749 184 L CB -0.418 41.543 42.059 -0.164 0.000 0.890 184 L HN 0.428 nan 8.230 nan 0.000 0.431 185 L N -0.320 120.916 121.223 0.022 0.000 2.093 185 L HA -0.240 4.094 4.340 -0.009 0.000 0.208 185 L C 2.486 179.397 176.870 0.069 0.000 1.085 185 L CA 1.499 56.388 54.840 0.081 0.000 0.755 185 L CB -0.208 41.892 42.059 0.068 0.000 0.904 185 L HN 0.356 nan 8.230 nan 0.000 0.435 186 E N 0.167 120.410 120.200 0.073 0.000 2.051 186 E HA -0.266 4.079 4.350 -0.009 0.000 0.192 186 E C 2.114 178.768 176.600 0.090 0.000 0.991 186 E CA 1.540 58.002 56.400 0.104 0.000 0.799 186 E CB -0.049 29.719 29.700 0.113 0.000 0.748 186 E HN 0.452 nan 8.360 nan 0.000 0.449 187 Q N -0.788 119.048 119.800 0.059 0.000 2.224 187 Q HA -0.069 4.266 4.340 -0.009 0.000 0.203 187 Q C 1.943 177.993 176.000 0.084 0.000 0.970 187 Q CA 1.611 57.451 55.803 0.062 0.000 0.865 187 Q CB 0.097 28.846 28.738 0.019 0.000 0.922 187 Q HN 0.302 nan 8.270 nan 0.000 0.445 188 T N 1.089 115.678 114.554 0.059 0.000 2.857 188 T HA -0.052 4.293 4.350 -0.009 0.000 0.266 188 T C 1.811 176.605 174.700 0.158 0.000 1.048 188 T CA 0.634 62.773 62.100 0.066 0.000 1.139 188 T CB -0.042 68.852 68.868 0.042 0.000 0.874 188 T HN 0.189 nan 8.240 nan 0.000 0.455 189 L N 0.732 122.010 121.223 0.092 0.000 2.056 189 L HA -0.074 4.261 4.340 -0.009 0.000 0.207 189 L C 3.088 180.015 176.870 0.096 0.000 1.078 189 L CA 1.182 56.052 54.840 0.051 0.000 0.749 189 L CB -0.722 41.302 42.059 -0.057 0.000 0.901 189 L HN 0.256 nan 8.230 nan 0.000 0.433 190 A N -0.266 122.629 122.820 0.125 0.000 1.873 190 A HA -0.313 4.002 4.320 -0.009 0.000 0.218 190 A C 2.005 179.669 177.584 0.133 0.000 1.193 190 A CA 2.053 54.162 52.037 0.120 0.000 0.629 190 A CB -1.281 17.792 19.000 0.122 0.000 0.826 190 A HN 0.658 nan 8.150 nan 0.000 0.447 191 W N 0.586 121.881 121.300 -0.008 0.000 2.338 191 W HA -0.129 4.526 4.660 -0.008 0.000 0.304 191 W C 2.372 178.878 176.519 -0.022 0.000 1.212 191 W CA 2.356 59.694 57.345 -0.012 0.000 1.264 191 W CB -0.199 29.249 29.460 -0.020 0.000 1.142 191 W HN 0.355 nan 8.180 nan 0.000 0.512 192 A N 0.008 122.911 122.820 0.139 0.000 1.972 192 A HA -0.096 4.219 4.320 -0.009 0.000 0.219 192 A C 1.908 179.368 177.584 -0.207 0.000 1.169 192 A CA 1.537 53.504 52.037 -0.115 0.000 0.635 192 A CB -0.810 18.255 19.000 0.108 0.000 0.810 192 A HN 0.394 nan 8.150 nan 0.000 0.446 193 L N -1.225 119.932 121.223 -0.110 0.000 2.628 193 L HA 0.186 4.521 4.340 -0.009 0.000 0.229 193 L C 2.270 179.081 176.870 -0.099 0.000 1.137 193 L CA 0.381 55.168 54.840 -0.088 0.000 0.909 193 L CB 0.078 42.121 42.059 -0.026 0.000 1.137 193 L HN 0.406 nan 8.230 nan 0.000 0.470 194 A N -0.536 122.190 122.820 -0.156 0.000 2.044 194 A HA 0.063 4.378 4.320 -0.009 0.000 0.213 194 A C 1.017 178.507 177.584 -0.158 0.000 1.169 194 A CA 0.230 52.190 52.037 -0.129 0.000 0.724 194 A CB 0.183 19.110 19.000 -0.123 0.000 0.840 194 A HN 0.278 nan 8.150 nan 0.000 0.463 195 K N 0.000 120.254 120.400 -0.243 0.000 2.780 195 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 195 K CA 0.000 56.157 56.287 -0.216 0.000 0.838 195 K CB 0.000 32.419 32.500 -0.136 0.000 1.064 195 K HN 0.000 nan 8.250 nan 0.000 0.543