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 3omx_1_C DATA FIRST_RESID 6 DATA SEQUENCE KLAVAVVCSS NMNRSMEAHN FLAKKGFNVR SYGTGERVKL PGMAFDKPNV DATA SEQUENCE YEFGTKYEDI YRDLESKDKE FYTQNGLLHM LDRNRRIKKC PERFQDTKEQ DATA SEQUENCE FDIIVTVEER VYDLVVMHME SMESVDNRPV HVLNVDVVDN AEDALMGAFV DATA SEQUENCE ITDMINMMAK STDLDNDIDE LIQEFEERRK RVILHSVLFY 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.670 176.600 0.116 0.000 0.988 6 K CA 0.000 56.342 56.287 0.091 0.000 0.838 6 K CB 0.000 32.545 32.500 0.075 0.000 1.064 7 L N -0.589 120.727 121.223 0.155 0.000 2.475 7 L HA 0.837 5.182 4.340 0.009 0.000 0.253 7 L C 0.175 177.152 176.870 0.179 0.000 1.198 7 L CA -0.658 54.273 54.840 0.151 0.000 0.814 7 L CB 0.806 42.945 42.059 0.133 0.000 1.134 7 L HN 0.627 nan 8.230 nan 0.000 0.478 8 A N 1.939 124.876 122.820 0.195 0.000 2.287 8 A HA 0.722 5.047 4.320 0.009 0.000 0.317 8 A C -0.583 177.230 177.584 0.381 0.000 1.220 8 A CA -0.488 51.712 52.037 0.272 0.000 0.835 8 A CB 1.355 20.479 19.000 0.207 0.000 1.180 8 A HN 0.519 nan 8.150 nan 0.000 0.500 9 V N 1.340 121.455 119.914 0.334 0.000 2.735 9 V HA 0.825 4.950 4.120 0.009 0.000 0.310 9 V C 0.283 176.324 176.094 -0.088 0.000 1.061 9 V CA -0.245 62.123 62.300 0.113 0.000 0.913 9 V CB 1.884 33.692 31.823 -0.024 0.000 1.005 9 V HN 1.285 nan 8.190 nan 0.000 0.428 10 A N 3.375 125.911 122.820 -0.473 0.000 2.380 10 A HA 0.969 5.295 4.320 0.009 0.000 0.315 10 A C -1.208 176.207 177.584 -0.281 0.000 1.101 10 A CA -0.626 51.064 52.037 -0.577 0.000 0.771 10 A CB 1.996 20.304 19.000 -1.154 0.000 1.287 10 A HN 0.714 nan 8.150 nan 0.000 0.436 11 V N 0.978 120.790 119.914 -0.170 0.000 2.709 11 V HA 0.630 4.755 4.120 0.009 0.000 0.308 11 V C -0.812 175.263 176.094 -0.032 0.000 1.062 11 V CA -0.491 61.747 62.300 -0.104 0.000 0.901 11 V CB 1.780 33.556 31.823 -0.079 0.000 1.003 11 V HN 0.737 nan 8.190 nan 0.000 0.425 12 V N 3.333 123.226 119.914 -0.035 0.000 2.686 12 V HA 0.585 4.710 4.120 0.009 0.000 0.306 12 V C 0.124 176.228 176.094 0.015 0.000 1.065 12 V CA -0.454 61.852 62.300 0.010 0.000 0.894 12 V CB 1.606 33.355 31.823 -0.123 0.000 1.004 12 V HN 1.205 nan 8.190 nan 0.000 0.424 13 C N 1.976 121.317 119.300 0.068 0.000 3.537 13 C HA 0.719 5.184 4.460 0.009 0.000 0.241 13 C C 2.086 177.139 174.990 0.106 0.000 3.137 13 C CA 0.482 59.541 59.018 0.069 0.000 1.892 13 C CB 1.087 28.870 27.740 0.071 0.000 3.438 13 C HN 0.776 nan 8.230 nan 0.000 0.455 14 S N 0.053 115.829 115.700 0.126 0.000 2.398 14 S HA 0.040 4.515 4.470 0.009 0.000 0.220 14 S C 1.726 176.499 174.600 0.289 0.000 1.046 14 S CA 1.496 59.796 58.200 0.166 0.000 0.953 14 S CB -0.547 62.729 63.200 0.127 0.000 0.856 14 S HN 0.772 nan 8.310 nan 0.000 0.506 15 S N 1.689 117.532 115.700 0.238 0.000 2.548 15 S HA 0.217 4.693 4.470 0.009 0.000 0.215 15 S C 0.530 175.312 174.600 0.304 0.000 0.976 15 S CA 0.387 58.738 58.200 0.251 0.000 0.908 15 S CB -0.271 62.993 63.200 0.107 0.000 0.781 15 S HN 0.728 nan 8.310 nan 0.000 0.519 16 N N 0.308 119.181 118.700 0.288 0.000 2.740 16 N HA -0.175 4.570 4.740 0.009 0.000 0.248 16 N C 0.363 176.022 175.510 0.248 0.000 1.062 16 N CA 0.593 53.810 53.050 0.278 0.000 0.704 16 N CB -1.179 37.539 38.487 0.385 0.000 0.968 16 N HN 0.240 nan 8.380 nan 0.000 0.547 17 M N -1.103 118.593 119.600 0.160 0.000 2.879 17 M HA 0.203 4.688 4.480 0.009 0.000 0.241 17 M C 1.650 177.955 176.300 0.009 0.000 1.523 17 M CA 0.713 56.078 55.300 0.108 0.000 1.195 17 M CB -0.661 31.991 32.600 0.087 0.000 1.277 17 M HN 0.501 nan 8.290 nan 0.000 0.557 18 N N -0.122 118.593 118.700 0.024 0.000 2.830 18 N HA 0.039 4.785 4.740 0.009 0.000 0.232 18 N C 1.661 177.172 175.510 0.000 0.000 1.062 18 N CA -0.063 52.987 53.050 -0.001 0.000 1.204 18 N CB 0.705 39.199 38.487 0.011 0.000 1.589 18 N HN 0.006 nan 8.380 nan 0.000 0.604 19 R N 0.857 121.364 120.500 0.011 0.000 2.083 19 R HA -0.082 4.263 4.340 0.009 0.000 0.237 19 R C 2.447 178.747 176.300 0.000 0.000 1.137 19 R CA 2.282 58.381 56.100 -0.002 0.000 0.951 19 R CB -0.381 29.919 30.300 0.000 0.000 0.851 19 R HN 0.424 nan 8.270 nan 0.000 0.434 20 S N -0.186 115.531 115.700 0.028 0.000 2.447 20 S HA -0.041 4.434 4.470 0.009 0.000 0.233 20 S C 1.860 176.502 174.600 0.070 0.000 1.006 20 S CA 0.807 59.032 58.200 0.042 0.000 0.957 20 S CB 0.038 63.279 63.200 0.069 0.000 0.773 20 S HN 0.093 nan 8.310 nan 0.000 0.507 21 M N 1.293 120.917 119.600 0.039 0.000 2.299 21 M HA 0.240 4.726 4.480 0.009 0.000 0.264 21 M C 2.306 178.610 176.300 0.006 0.000 1.095 21 M CA 1.201 56.499 55.300 -0.003 0.000 1.165 21 M CB -1.413 31.127 32.600 -0.100 0.000 1.349 21 M HN 0.301 nan 8.290 nan 0.000 0.446 22 E N 0.920 121.117 120.200 -0.005 0.000 2.070 22 E HA -0.151 4.205 4.350 0.009 0.000 0.197 22 E C 1.939 178.572 176.600 0.055 0.000 1.004 22 E CA 2.146 58.558 56.400 0.021 0.000 0.805 22 E CB -0.191 29.485 29.700 -0.041 0.000 0.744 22 E HN 0.403 nan 8.360 nan 0.000 0.451 23 A N 0.141 122.960 122.820 -0.001 0.000 1.902 23 A HA -0.234 4.092 4.320 0.009 0.000 0.217 23 A C 2.243 179.905 177.584 0.128 0.000 1.181 23 A CA 1.816 53.855 52.037 0.005 0.000 0.623 23 A CB -0.973 18.000 19.000 -0.045 0.000 0.818 23 A HN 0.479 nan 8.150 nan 0.000 0.443 24 H N 0.679 119.759 119.070 0.016 0.000 2.319 24 H HA -0.154 4.408 4.556 0.010 0.000 0.299 24 H C 2.064 177.430 175.328 0.063 0.000 1.092 24 H CA 1.813 57.878 56.048 0.028 0.000 1.302 24 H CB -0.459 29.300 29.762 -0.005 0.000 1.373 24 H HN 0.621 nan 8.280 nan 0.000 0.497 25 N N -0.377 118.477 118.700 0.255 0.000 2.025 25 N HA -0.185 4.560 4.740 0.009 0.000 0.194 25 N C 1.932 177.541 175.510 0.165 0.000 1.044 25 N CA 1.532 54.676 53.050 0.157 0.000 0.851 25 N CB -0.270 38.275 38.487 0.098 0.000 1.036 25 N HN 0.132 nan 8.380 nan 0.000 0.422 26 F N 1.649 121.585 119.950 -0.024 0.000 2.087 26 F HA -0.161 4.371 4.527 0.008 0.000 0.299 26 F C 2.499 178.333 175.800 0.058 0.000 1.100 26 F CA 0.988 58.966 58.000 -0.037 0.000 1.226 26 F CB -0.797 38.132 39.000 -0.120 0.000 0.983 26 F HN 0.074 nan 8.300 nan 0.000 0.479 27 L N -0.993 120.412 121.223 0.305 0.000 2.046 27 L HA -0.219 4.126 4.340 0.009 0.000 0.208 27 L C 2.641 179.696 176.870 0.309 0.000 1.077 27 L CA 1.190 56.215 54.840 0.309 0.000 0.747 27 L CB -0.939 41.210 42.059 0.150 0.000 0.896 27 L HN 0.154 nan 8.230 nan 0.000 0.432 28 A N 0.046 122.993 122.820 0.212 0.000 1.855 28 A HA -0.214 4.111 4.320 0.009 0.000 0.215 28 A C 2.267 179.896 177.584 0.074 0.000 1.191 28 A CA 1.599 53.729 52.037 0.155 0.000 0.613 28 A CB -0.382 18.730 19.000 0.187 0.000 0.829 28 A HN 0.251 nan 8.150 nan 0.000 0.442 29 K N -0.164 120.250 120.400 0.023 0.000 2.107 29 K HA -0.176 4.150 4.320 0.009 0.000 0.211 29 K C 1.358 177.935 176.600 -0.039 0.000 1.049 29 K CA 1.725 57.980 56.287 -0.054 0.000 0.927 29 K CB -0.062 32.335 32.500 -0.171 0.000 0.714 29 K HN 0.188 nan 8.250 nan 0.000 0.452 30 K N -0.896 119.519 120.400 0.025 0.000 2.444 30 K HA 0.087 4.413 4.320 0.009 0.000 0.193 30 K C 1.022 177.472 176.600 -0.250 0.000 1.024 30 K CA 0.861 57.145 56.287 -0.005 0.000 1.077 30 K CB 1.107 33.726 32.500 0.198 0.000 0.833 30 K HN 0.452 nan 8.250 nan 0.000 0.517 31 G N 0.813 109.488 108.800 -0.209 0.000 2.211 31 G HA2 -0.215 3.750 3.960 0.009 0.000 0.201 31 G HA3 -0.215 3.750 3.960 0.009 0.000 0.201 31 G C -0.007 174.701 174.900 -0.321 0.000 0.997 31 G CA -0.579 44.341 45.100 -0.301 0.000 0.652 31 G HN 0.168 nan 8.290 nan 0.000 0.500 32 F N 1.190 121.155 119.950 0.026 0.000 2.382 32 F HA 0.543 5.074 4.527 0.007 0.000 0.331 32 F C 0.831 176.648 175.800 0.027 0.000 1.121 32 F CA -0.941 57.075 58.000 0.027 0.000 1.183 32 F CB 0.499 39.515 39.000 0.025 0.000 1.207 32 F HN 0.014 nan 8.300 nan 0.000 0.555 33 N N 1.926 120.763 118.700 0.229 0.000 2.434 33 N HA 0.210 4.955 4.740 0.009 0.000 0.273 33 N C -1.279 174.327 175.510 0.160 0.000 1.210 33 N CA 0.055 53.204 53.050 0.164 0.000 0.992 33 N CB 0.205 38.781 38.487 0.149 0.000 1.355 33 N HN 0.522 nan 8.380 nan 0.000 0.495 34 V N 3.775 123.731 119.914 0.071 0.000 2.823 34 V HA 0.693 4.819 4.120 0.009 0.000 0.312 34 V C -0.743 175.216 176.094 -0.225 0.000 1.072 34 V CA -0.778 61.487 62.300 -0.060 0.000 0.937 34 V CB 1.607 33.343 31.823 -0.145 0.000 1.013 34 V HN 0.624 nan 8.190 nan 0.000 0.430 35 R N 2.914 123.321 120.500 -0.156 0.000 2.888 35 R HA 0.867 5.213 4.340 0.009 0.000 0.266 35 R C -0.963 175.123 176.300 -0.356 0.000 1.020 35 R CA -0.315 55.648 56.100 -0.227 0.000 0.963 35 R CB 2.303 32.678 30.300 0.125 0.000 1.197 35 R HN 0.962 nan 8.270 nan 0.000 0.481 36 S N -0.001 115.449 115.700 -0.416 0.000 2.569 36 S HA 0.747 5.222 4.470 0.009 0.000 0.280 36 S C -1.363 172.847 174.600 -0.649 0.000 1.111 36 S CA -0.764 57.263 58.200 -0.288 0.000 0.887 36 S CB 1.336 64.611 63.200 0.125 0.000 1.095 36 S HN 0.503 nan 8.310 nan 0.000 0.476 37 Y N -0.784 119.602 120.300 0.143 0.000 2.705 37 Y HA 0.764 5.319 4.550 0.008 0.000 0.332 37 Y C 0.384 176.366 175.900 0.136 0.000 1.221 37 Y CA -0.673 57.518 58.100 0.151 0.000 1.059 37 Y CB 1.693 40.274 38.460 0.202 0.000 1.298 37 Y HN 1.141 nan 8.280 nan 0.000 0.459 38 G N -0.820 108.155 108.800 0.292 0.000 2.571 38 G HA2 0.496 4.461 3.960 0.009 0.000 0.304 38 G HA3 0.496 4.461 3.960 0.009 0.000 0.304 38 G C -0.086 174.818 174.900 0.007 0.000 1.314 38 G CA -0.422 44.815 45.100 0.228 0.000 0.975 38 G HN 0.700 nan 8.290 nan 0.000 0.485 39 T N -1.113 113.478 114.554 0.062 0.000 3.022 39 T HA 0.309 4.664 4.350 0.009 0.000 0.250 39 T C 1.373 176.093 174.700 0.034 0.000 1.060 39 T CA 0.512 62.617 62.100 0.010 0.000 1.013 39 T CB 0.302 69.183 68.868 0.022 0.000 0.982 39 T HN 0.820 nan 8.240 nan 0.000 0.508 40 G N 1.037 109.941 108.800 0.172 0.000 2.690 40 G HA2 0.190 4.155 3.960 0.009 0.000 0.239 40 G HA3 0.190 4.155 3.960 0.009 0.000 0.239 40 G C 0.697 175.769 174.900 0.287 0.000 1.233 40 G CA -0.405 44.852 45.100 0.263 0.000 0.847 40 G HN 0.169 nan 8.290 nan 0.000 0.588 41 E N 0.559 120.903 120.200 0.240 0.000 2.046 41 E HA -0.026 4.329 4.350 0.009 0.000 0.190 41 E C 1.159 177.980 176.600 0.368 0.000 0.982 41 E CA 1.000 57.528 56.400 0.213 0.000 0.800 41 E CB 0.177 29.953 29.700 0.128 0.000 0.756 41 E HN 0.373 nan 8.360 nan 0.000 0.449 42 R N -1.045 119.641 120.500 0.309 0.000 2.950 42 R HA 0.392 4.737 4.340 0.009 0.000 0.253 42 R C -0.922 175.297 176.300 -0.135 0.000 1.168 42 R CA -0.701 55.487 56.100 0.146 0.000 1.014 42 R CB 1.577 31.893 30.300 0.027 0.000 1.228 42 R HN -0.193 nan 8.270 nan 0.000 0.487 43 V N 2.456 122.064 119.914 -0.511 0.000 2.455 43 V HA 0.255 4.380 4.120 0.009 0.000 0.273 43 V C -0.476 175.586 176.094 -0.053 0.000 1.045 43 V CA -0.066 62.008 62.300 -0.377 0.000 0.976 43 V CB 0.524 32.078 31.823 -0.447 0.000 0.993 43 V HN 0.576 nan 8.190 nan 0.000 0.475 44 K N 5.698 126.104 120.400 0.010 0.000 2.316 44 K HA 0.879 5.204 4.320 0.009 0.000 0.251 44 K C -1.707 174.938 176.600 0.074 0.000 0.934 44 K CA -0.964 55.357 56.287 0.057 0.000 0.802 44 K CB 2.383 34.911 32.500 0.047 0.000 1.171 44 K HN 0.296 nan 8.250 nan 0.000 0.426 45 L N 2.558 123.838 121.223 0.095 0.000 2.476 45 L HA 0.379 4.724 4.340 0.009 0.000 0.269 45 L C -2.512 174.434 176.870 0.127 0.000 0.965 45 L CA -1.604 53.296 54.840 0.100 0.000 0.845 45 L CB 1.949 44.060 42.059 0.086 0.000 1.259 45 L HN 0.580 nan 8.230 nan 0.000 0.403 46 P HA 0.245 nan 4.420 nan 0.000 0.269 46 P C -0.052 177.429 177.300 0.301 0.000 1.215 46 P CA -0.194 63.006 63.100 0.167 0.000 0.780 46 P CB 1.115 32.900 31.700 0.141 0.000 0.898 47 G N 1.842 110.794 108.800 0.253 0.000 4.412 47 G HA2 0.523 4.488 3.960 0.009 0.000 0.262 47 G HA3 0.523 4.488 3.960 0.009 0.000 0.262 47 G C -0.479 174.403 174.900 -0.030 0.000 1.142 47 G CA -0.473 44.806 45.100 0.299 0.000 0.783 47 G HN 0.461 nan 8.290 nan 0.000 0.533 48 M N -0.542 119.093 119.600 0.059 0.000 4.047 48 M HA -0.119 4.366 4.480 0.009 0.000 0.157 48 M C 0.987 177.241 176.300 -0.077 0.000 1.532 48 M CA 0.385 55.645 55.300 -0.067 0.000 1.097 48 M CB -1.020 31.393 32.600 -0.312 0.000 1.346 48 M HN 0.615 nan 8.290 nan 0.000 0.191 49 A N 2.189 124.899 122.820 -0.183 0.000 2.209 49 A HA 0.181 4.506 4.320 0.009 0.000 0.212 49 A C 0.867 178.084 177.584 -0.611 0.000 1.158 49 A CA 1.243 53.051 52.037 -0.382 0.000 0.742 49 A CB -0.362 18.355 19.000 -0.471 0.000 0.790 49 A HN 0.681 nan 8.150 nan 0.000 0.472 50 F N -0.220 119.740 119.950 0.018 0.000 2.653 50 F HA 0.262 4.794 4.527 0.009 0.000 0.304 50 F C -0.432 175.368 175.800 0.001 0.000 1.092 50 F CA -1.280 56.725 58.000 0.009 0.000 1.279 50 F CB 0.125 39.127 39.000 0.003 0.000 1.044 50 F HN -0.011 nan 8.300 nan 0.000 0.564 51 D N 1.087 121.543 120.400 0.093 0.000 2.177 51 D HA 0.199 4.844 4.640 0.009 0.000 0.247 51 D C -0.155 176.169 176.300 0.040 0.000 1.063 51 D CA -0.542 53.489 54.000 0.052 0.000 0.867 51 D CB 0.970 41.772 40.800 0.005 0.000 1.168 51 D HN 0.129 nan 8.370 nan 0.000 0.445 52 K N 1.681 122.102 120.400 0.035 0.000 2.550 52 K HA 0.151 4.477 4.320 0.009 0.000 0.280 52 K C -2.312 174.302 176.600 0.023 0.000 0.987 52 K CA -0.851 55.450 56.287 0.025 0.000 1.048 52 K CB -0.452 32.053 32.500 0.009 0.000 0.879 52 K HN 0.095 nan 8.250 nan 0.000 0.491 53 P HA -0.049 nan 4.420 nan 0.000 0.268 53 P C -1.054 176.245 177.300 -0.001 0.000 1.208 53 P CA -0.139 62.982 63.100 0.035 0.000 0.777 53 P CB 0.366 32.084 31.700 0.030 0.000 0.875 54 N N 0.340 119.053 118.700 0.021 0.000 2.458 54 N HA 0.340 5.086 4.740 0.009 0.000 0.270 54 N C -0.850 174.596 175.510 -0.107 0.000 1.102 54 N CA -0.385 52.630 53.050 -0.058 0.000 0.967 54 N CB 0.494 39.020 38.487 0.065 0.000 1.078 54 N HN 0.051 nan 8.380 nan 0.000 0.471 55 V N 2.589 122.256 119.914 -0.411 0.000 2.823 55 V HA 0.560 4.685 4.120 0.009 0.000 0.312 55 V C -1.041 174.643 176.094 -0.683 0.000 1.072 55 V CA -0.631 61.478 62.300 -0.318 0.000 0.937 55 V CB 0.991 32.708 31.823 -0.178 0.000 1.013 55 V HN 0.567 nan 8.190 nan 0.000 0.430 56 Y N 0.307 120.531 120.300 -0.127 0.000 2.609 56 Y HA 0.503 5.059 4.550 0.009 0.000 0.336 56 Y C -0.072 175.719 175.900 -0.181 0.000 1.129 56 Y CA -1.182 56.835 58.100 -0.138 0.000 1.040 56 Y CB 1.318 39.683 38.460 -0.158 0.000 1.310 56 Y HN 0.468 nan 8.280 nan 0.000 0.460 57 E N 1.221 121.441 120.200 0.032 0.000 2.301 57 E HA 0.238 4.593 4.350 0.009 0.000 0.275 57 E C -0.941 175.643 176.600 -0.027 0.000 1.030 57 E CA -0.522 55.886 56.400 0.014 0.000 0.852 57 E CB 0.930 30.664 29.700 0.057 0.000 1.060 57 E HN 0.423 nan 8.360 nan 0.000 0.401 58 F N 0.600 120.571 119.950 0.035 0.000 2.629 58 F HA 0.116 4.649 4.527 0.009 0.000 0.369 58 F C 1.838 177.631 175.800 -0.012 0.000 1.125 58 F CA 2.106 60.113 58.000 0.011 0.000 1.330 58 F CB 0.329 39.349 39.000 0.034 0.000 1.071 58 F HN 0.746 nan 8.300 nan 0.000 0.595 59 G N 1.117 109.972 108.800 0.091 0.000 2.279 59 G HA2 -0.267 3.698 3.960 0.009 0.000 0.223 59 G HA3 -0.267 3.698 3.960 0.009 0.000 0.223 59 G C 0.339 175.207 174.900 -0.052 0.000 1.015 59 G CA -0.117 44.996 45.100 0.021 0.000 0.621 59 G HN 0.711 nan 8.290 nan 0.000 0.506 60 T N 3.774 118.284 114.554 -0.073 0.000 2.831 60 T HA 0.362 4.717 4.350 0.009 0.000 0.291 60 T C 0.679 175.255 174.700 -0.205 0.000 0.981 60 T CA 0.395 62.437 62.100 -0.097 0.000 1.174 60 T CB 0.669 69.490 68.868 -0.077 0.000 0.929 60 T HN 0.470 nan 8.240 nan 0.000 0.532 61 K N 3.114 123.423 120.400 -0.151 0.000 2.530 61 K HA -0.063 4.263 4.320 0.009 0.000 0.280 61 K C 0.605 177.096 176.600 -0.181 0.000 1.004 61 K CA 0.096 56.283 56.287 -0.166 0.000 1.071 61 K CB 0.224 32.682 32.500 -0.071 0.000 0.876 61 K HN 0.547 nan 8.250 nan 0.000 0.487 62 Y N 1.454 121.701 120.300 -0.088 0.000 2.139 62 Y HA -0.320 4.235 4.550 0.008 0.000 0.282 62 Y C 2.455 178.310 175.900 -0.076 0.000 1.179 62 Y CA 1.834 59.872 58.100 -0.103 0.000 1.161 62 Y CB -0.366 38.042 38.460 -0.087 0.000 0.970 62 Y HN 0.754 nan 8.280 nan 0.000 0.511 63 E N 0.302 120.544 120.200 0.071 0.000 2.086 63 E HA -0.277 4.079 4.350 0.009 0.000 0.200 63 E C 1.418 178.040 176.600 0.036 0.000 1.012 63 E CA 1.838 58.245 56.400 0.012 0.000 0.812 63 E CB -0.108 29.577 29.700 -0.025 0.000 0.743 63 E HN 0.464 nan 8.360 nan 0.000 0.453 64 D N 0.142 120.538 120.400 -0.005 0.000 2.178 64 D HA -0.104 4.542 4.640 0.009 0.000 0.202 64 D C 2.058 178.330 176.300 -0.046 0.000 0.974 64 D CA 0.777 54.773 54.000 -0.006 0.000 0.841 64 D CB -0.152 40.637 40.800 -0.019 0.000 0.953 64 D HN 0.355 nan 8.370 nan 0.000 0.478 65 I N -0.003 120.468 120.570 -0.165 0.000 2.394 65 I HA -0.267 3.908 4.170 0.009 0.000 0.251 65 I C 2.270 178.291 176.117 -0.160 0.000 1.136 65 I CA 0.747 61.810 61.300 -0.394 0.000 1.425 65 I CB -0.191 37.416 38.000 -0.654 0.000 1.079 65 I HN -0.039 nan 8.210 nan 0.000 0.425 66 Y N 1.887 122.102 120.300 -0.141 0.000 2.200 66 Y HA -0.203 4.352 4.550 0.009 0.000 0.290 66 Y C 2.628 178.503 175.900 -0.041 0.000 1.137 66 Y CA 1.573 59.627 58.100 -0.077 0.000 1.163 66 Y CB -0.116 38.319 38.460 -0.042 0.000 0.988 66 Y HN -0.049 nan 8.280 nan 0.000 0.518 67 R N -0.289 120.355 120.500 0.240 0.000 2.090 67 R HA -0.118 4.228 4.340 0.009 0.000 0.228 67 R C 1.905 178.245 176.300 0.066 0.000 1.110 67 R CA 1.468 57.671 56.100 0.172 0.000 0.973 67 R CB -0.487 29.898 30.300 0.143 0.000 0.869 67 R HN 0.341 nan 8.270 nan 0.000 0.440 68 D N 0.095 120.525 120.400 0.048 0.000 2.178 68 D HA -0.144 4.501 4.640 0.009 0.000 0.201 68 D C 1.399 177.705 176.300 0.010 0.000 0.980 68 D CA 0.887 54.921 54.000 0.057 0.000 0.842 68 D CB 0.191 41.078 40.800 0.145 0.000 0.948 68 D HN -0.010 nan 8.370 nan 0.000 0.472 69 L N 0.671 121.843 121.223 -0.086 0.000 2.049 69 L HA 0.065 4.410 4.340 0.009 0.000 0.203 69 L C 2.297 179.154 176.870 -0.023 0.000 1.074 69 L CA 1.392 56.117 54.840 -0.191 0.000 0.749 69 L CB -1.127 40.658 42.059 -0.456 0.000 0.907 69 L HN 0.103 nan 8.230 nan 0.000 0.439 70 E N -0.730 119.421 120.200 -0.082 0.000 2.108 70 E HA -0.337 4.018 4.350 0.009 0.000 0.203 70 E C 2.334 178.969 176.600 0.057 0.000 1.022 70 E CA 1.879 58.270 56.400 -0.015 0.000 0.823 70 E CB -0.090 29.594 29.700 -0.027 0.000 0.744 70 E HN 0.456 nan 8.360 nan 0.000 0.456 71 S N 0.396 116.128 115.700 0.053 0.000 2.380 71 S HA -0.309 4.166 4.470 0.009 0.000 0.229 71 S C 1.817 176.462 174.600 0.076 0.000 1.050 71 S CA 2.248 60.484 58.200 0.060 0.000 1.100 71 S CB -0.219 63.013 63.200 0.053 0.000 0.984 71 S HN 0.209 nan 8.310 nan 0.000 0.434 72 K N 0.129 120.591 120.400 0.103 0.000 2.025 72 K HA 0.052 4.378 4.320 0.009 0.000 0.207 72 K C 0.340 177.024 176.600 0.139 0.000 1.049 72 K CA 1.339 57.703 56.287 0.129 0.000 0.933 72 K CB 0.025 32.637 32.500 0.185 0.000 0.714 72 K HN 0.388 nan 8.250 nan 0.000 0.438 73 D N -0.685 119.845 120.400 0.217 0.000 2.474 73 D HA 0.014 4.660 4.640 0.009 0.000 0.234 73 D C -0.194 176.213 176.300 0.179 0.000 1.323 73 D CA -0.013 54.071 54.000 0.140 0.000 0.915 73 D CB 0.787 41.603 40.800 0.028 0.000 1.487 73 D HN -0.049 nan 8.370 nan 0.000 0.524 74 K N 1.780 122.251 120.400 0.118 0.000 2.097 74 K HA -0.149 4.176 4.320 0.009 0.000 0.206 74 K C 1.293 177.939 176.600 0.077 0.000 1.049 74 K CA 1.078 57.420 56.287 0.092 0.000 0.933 74 K CB 0.380 32.915 32.500 0.058 0.000 0.717 74 K HN 0.168 nan 8.250 nan 0.000 0.442 75 E N 0.411 120.650 120.200 0.064 0.000 2.033 75 E HA -0.224 4.131 4.350 0.009 0.000 0.199 75 E C 1.784 178.391 176.600 0.011 0.000 1.011 75 E CA 1.387 57.811 56.400 0.039 0.000 0.815 75 E CB -0.488 29.240 29.700 0.046 0.000 0.755 75 E HN 0.401 nan 8.360 nan 0.000 0.451 76 F N 0.121 119.967 119.950 -0.172 0.000 2.146 76 F HA -0.215 4.317 4.527 0.009 0.000 0.298 76 F C 1.947 177.555 175.800 -0.321 0.000 1.096 76 F CA 1.235 59.047 58.000 -0.313 0.000 1.275 76 F CB -0.195 38.490 39.000 -0.525 0.000 1.008 76 F HN 0.003 nan 8.300 nan 0.000 0.480 77 Y N -0.123 120.237 120.300 0.099 0.000 2.544 77 Y HA -0.003 4.552 4.550 0.009 0.000 0.286 77 Y C 2.393 178.240 175.900 -0.089 0.000 1.141 77 Y CA 1.108 59.209 58.100 0.001 0.000 1.299 77 Y CB -1.059 37.431 38.460 0.050 0.000 1.030 77 Y HN 0.008 nan 8.280 nan 0.000 0.543 78 T N -1.533 113.035 114.554 0.024 0.000 2.976 78 T HA -0.097 4.258 4.350 0.009 0.000 0.257 78 T C 1.723 176.387 174.700 -0.060 0.000 1.051 78 T CA 0.794 62.889 62.100 -0.008 0.000 1.141 78 T CB -0.045 68.824 68.868 0.002 0.000 0.881 78 T HN 0.060 nan 8.240 nan 0.000 0.461 79 Q N 2.218 121.938 119.800 -0.134 0.000 2.124 79 Q HA -0.046 4.299 4.340 0.009 0.000 0.202 79 Q C 1.830 177.705 176.000 -0.207 0.000 0.977 79 Q CA 1.214 56.909 55.803 -0.180 0.000 0.850 79 Q CB -0.308 28.285 28.738 -0.242 0.000 0.901 79 Q HN 0.645 nan 8.270 nan 0.000 0.429 80 N N -1.411 117.121 118.700 -0.279 0.000 2.314 80 N HA 0.099 4.845 4.740 0.009 0.000 0.200 80 N C 0.725 176.190 175.510 -0.075 0.000 1.135 80 N CA 0.795 53.705 53.050 -0.235 0.000 0.835 80 N CB 0.274 38.529 38.487 -0.386 0.000 0.989 80 N HN 0.221 nan 8.380 nan 0.000 0.478 81 G N 0.233 109.017 108.800 -0.026 0.000 2.184 81 G HA2 -0.321 3.645 3.960 0.009 0.000 0.264 81 G HA3 -0.321 3.645 3.960 0.009 0.000 0.264 81 G C 0.750 175.694 174.900 0.073 0.000 0.975 81 G CA 0.525 45.654 45.100 0.049 0.000 0.642 81 G HN 0.382 nan 8.290 nan 0.000 0.536 82 L N -0.409 120.850 121.223 0.060 0.000 2.083 82 L HA 0.070 4.415 4.340 0.009 0.000 0.209 82 L C 2.948 179.825 176.870 0.012 0.000 1.083 82 L CA 1.513 56.381 54.840 0.047 0.000 0.752 82 L CB -0.321 41.794 42.059 0.093 0.000 0.899 82 L HN 0.390 nan 8.230 nan 0.000 0.433 83 L N -1.538 119.687 121.223 0.005 0.000 2.095 83 L HA -0.209 4.136 4.340 0.009 0.000 0.204 83 L C 2.611 179.580 176.870 0.164 0.000 1.080 83 L CA 0.813 55.617 54.840 -0.061 0.000 0.759 83 L CB -0.694 41.211 42.059 -0.256 0.000 0.914 83 L HN 0.379 nan 8.230 nan 0.000 0.439 84 H N 0.309 119.415 119.070 0.060 0.000 2.265 84 H HA -0.307 4.255 4.556 0.009 0.000 0.293 84 H C 2.352 177.706 175.328 0.043 0.000 1.089 84 H CA 2.479 58.564 56.048 0.061 0.000 1.244 84 H CB 0.008 29.785 29.762 0.025 0.000 1.355 84 H HN 0.249 nan 8.280 nan 0.000 0.485 85 M N 0.516 120.034 119.600 -0.136 0.000 2.108 85 M HA -0.184 4.301 4.480 0.009 0.000 0.261 85 M C 2.330 178.508 176.300 -0.204 0.000 1.066 85 M CA 1.458 56.630 55.300 -0.214 0.000 1.107 85 M CB -0.089 32.457 32.600 -0.091 0.000 1.356 85 M HN 0.308 nan 8.290 nan 0.000 0.406 86 L N 0.154 121.336 121.223 -0.069 0.000 2.017 86 L HA -0.259 4.086 4.340 0.009 0.000 0.208 86 L C 2.196 179.031 176.870 -0.057 0.000 1.073 86 L CA 1.833 56.663 54.840 -0.017 0.000 0.745 86 L CB -0.976 41.197 42.059 0.189 0.000 0.894 86 L HN 0.369 nan 8.230 nan 0.000 0.432 87 D N 0.044 120.456 120.400 0.020 0.000 2.116 87 D HA -0.269 4.376 4.640 0.009 0.000 0.193 87 D C 2.357 178.541 176.300 -0.193 0.000 0.998 87 D CA 1.301 55.240 54.000 -0.101 0.000 0.836 87 D CB -0.060 40.721 40.800 -0.031 0.000 0.951 87 D HN -0.022 nan 8.370 nan 0.000 0.449 88 R N 0.281 120.612 120.500 -0.282 0.000 2.096 88 R HA -0.104 4.241 4.340 0.009 0.000 0.235 88 R C 1.534 177.644 176.300 -0.316 0.000 1.127 88 R CA 1.176 57.098 56.100 -0.296 0.000 0.968 88 R CB -0.657 29.418 30.300 -0.376 0.000 0.861 88 R HN 0.260 nan 8.270 nan 0.000 0.440 89 N N 0.776 119.216 118.700 -0.434 0.000 2.171 89 N HA -0.110 4.636 4.740 0.009 0.000 0.184 89 N C 1.798 176.975 175.510 -0.555 0.000 1.021 89 N CA 0.764 53.380 53.050 -0.723 0.000 0.854 89 N CB -0.422 37.232 38.487 -1.390 0.000 0.994 89 N HN 0.219 nan 8.380 nan 0.000 0.426 90 R N 1.147 121.461 120.500 -0.310 0.000 2.113 90 R HA -0.085 4.261 4.340 0.009 0.000 0.244 90 R C 1.760 178.003 176.300 -0.094 0.000 1.142 90 R CA 1.520 57.569 56.100 -0.086 0.000 0.953 90 R CB -0.034 30.201 30.300 -0.108 0.000 0.860 90 R HN 0.267 nan 8.270 nan 0.000 0.438 91 R N -0.383 120.033 120.500 -0.140 0.000 2.237 91 R HA -0.037 4.308 4.340 0.009 0.000 0.219 91 R C 2.055 178.285 176.300 -0.117 0.000 1.080 91 R CA 0.975 57.008 56.100 -0.113 0.000 0.995 91 R CB -0.024 30.210 30.300 -0.109 0.000 0.875 91 R HN 0.355 nan 8.270 nan 0.000 0.462 92 I N 0.425 120.894 120.570 -0.169 0.000 2.556 92 I HA -0.036 4.139 4.170 0.009 0.000 0.251 92 I C 0.767 176.815 176.117 -0.115 0.000 1.105 92 I CA 0.693 61.877 61.300 -0.195 0.000 1.436 92 I CB 0.181 37.951 38.000 -0.383 0.000 1.139 92 I HN 0.051 nan 8.210 nan 0.000 0.438 93 K N -0.397 119.979 120.400 -0.040 0.000 2.571 93 K HA 0.371 4.697 4.320 0.009 0.000 0.289 93 K C -0.195 176.497 176.600 0.153 0.000 1.028 93 K CA -0.804 55.515 56.287 0.053 0.000 0.895 93 K CB 2.004 34.545 32.500 0.067 0.000 1.534 93 K HN -0.345 nan 8.250 nan 0.000 0.421 94 K N -0.344 120.116 120.400 0.099 0.000 2.026 94 K HA -0.057 4.269 4.320 0.009 0.000 0.208 94 K C 0.331 176.922 176.600 -0.014 0.000 1.048 94 K CA 2.102 58.428 56.287 0.064 0.000 0.929 94 K CB -0.173 32.335 32.500 0.013 0.000 0.713 94 K HN 0.703 nan 8.250 nan 0.000 0.439 95 C N -2.186 117.025 119.300 -0.148 0.000 3.285 95 C HA 0.521 4.986 4.460 0.009 0.000 0.325 95 C C -2.963 171.743 174.990 -0.474 0.000 1.304 95 C CA -2.407 56.279 59.018 -0.554 0.000 1.319 95 C CB 1.703 29.290 27.740 -0.254 0.000 1.640 95 C HN 0.065 nan 8.230 nan 0.000 0.477 96 P HA 0.395 nan 4.420 nan 0.000 0.275 96 P C -0.937 176.522 177.300 0.265 0.000 1.228 96 P CA 0.614 63.695 63.100 -0.031 0.000 0.786 96 P CB 0.705 32.394 31.700 -0.019 0.000 0.927 97 E N 1.295 121.695 120.200 0.332 0.000 2.199 97 E HA 0.453 4.808 4.350 0.009 0.000 0.269 97 E C -0.220 176.504 176.600 0.205 0.000 0.899 97 E CA -1.003 55.576 56.400 0.298 0.000 0.772 97 E CB 2.086 31.929 29.700 0.239 0.000 1.155 97 E HN 0.340 nan 8.360 nan 0.000 0.408 98 R N 2.578 122.975 120.500 -0.173 0.000 2.297 98 R HA 0.150 4.496 4.340 0.009 0.000 0.308 98 R C 0.071 176.218 176.300 -0.256 0.000 1.029 98 R CA -0.317 55.410 56.100 -0.621 0.000 0.929 98 R CB 0.357 30.052 30.300 -1.008 0.000 1.046 98 R HN 0.672 nan 8.270 nan 0.000 0.461 99 F N 3.445 123.193 119.950 -0.337 0.000 2.102 99 F HA -0.162 4.370 4.527 0.008 0.000 0.298 99 F C 1.411 176.908 175.800 -0.506 0.000 1.105 99 F CA 1.755 59.479 58.000 -0.460 0.000 1.239 99 F CB 0.092 38.901 39.000 -0.319 0.000 0.991 99 F HN 0.691 nan 8.300 nan 0.000 0.474 100 Q N 0.042 119.470 119.800 -0.620 0.000 2.515 100 Q HA -0.152 4.194 4.340 0.009 0.000 0.215 100 Q C 0.949 176.597 176.000 -0.587 0.000 0.983 100 Q CA 1.497 56.730 55.803 -0.950 0.000 0.905 100 Q CB -0.313 28.029 28.738 -0.659 0.000 0.961 100 Q HN 0.453 nan 8.270 nan 0.000 0.503 101 D N -1.632 118.506 120.400 -0.436 0.000 2.474 101 D HA 0.046 4.692 4.640 0.009 0.000 0.213 101 D C 0.070 176.238 176.300 -0.221 0.000 1.120 101 D CA 0.195 54.053 54.000 -0.237 0.000 0.836 101 D CB 0.485 41.198 40.800 -0.145 0.000 1.019 101 D HN 0.032 nan 8.370 nan 0.000 0.507 102 T N 0.149 114.485 114.554 -0.364 0.000 2.882 102 T HA 0.162 4.517 4.350 0.009 0.000 0.287 102 T C 0.987 175.541 174.700 -0.243 0.000 1.014 102 T CA -0.100 61.841 62.100 -0.265 0.000 1.049 102 T CB 0.967 69.613 68.868 -0.371 0.000 1.001 102 T HN -0.248 nan 8.240 nan 0.000 0.525 103 K N 1.682 121.985 120.400 -0.161 0.000 2.438 103 K HA 0.188 4.514 4.320 0.009 0.000 0.206 103 K C 0.227 176.689 176.600 -0.230 0.000 1.081 103 K CA -0.122 56.062 56.287 -0.172 0.000 1.053 103 K CB 0.631 33.058 32.500 -0.122 0.000 0.908 103 K HN 0.625 nan 8.250 nan 0.000 0.556 104 E N 2.033 122.110 120.200 -0.206 0.000 2.436 104 E HA 0.009 4.364 4.350 0.009 0.000 0.262 104 E C -0.112 176.135 176.600 -0.588 0.000 1.063 104 E CA 0.648 56.835 56.400 -0.354 0.000 0.944 104 E CB 0.664 30.239 29.700 -0.208 0.000 0.950 104 E HN 0.086 nan 8.360 nan 0.000 0.444 105 Q N 0.986 120.241 119.800 -0.908 0.000 2.372 105 Q HA 0.500 4.845 4.340 0.009 0.000 0.273 105 Q C -1.239 174.280 176.000 -0.802 0.000 1.078 105 Q CA -0.552 54.729 55.803 -0.870 0.000 0.806 105 Q CB 1.506 29.731 28.738 -0.855 0.000 1.332 105 Q HN 0.324 nan 8.270 nan 0.000 0.435 106 F N -0.203 119.934 119.950 0.312 0.000 2.613 106 F HA 0.303 4.836 4.527 0.010 0.000 0.314 106 F C 0.895 176.853 175.800 0.264 0.000 1.075 106 F CA -0.796 57.357 58.000 0.256 0.000 0.945 106 F CB 1.377 40.521 39.000 0.240 0.000 1.310 106 F HN 0.477 nan 8.300 nan 0.000 0.467 107 D N 0.785 121.396 120.400 0.352 0.000 2.123 107 D HA 0.054 4.700 4.640 0.009 0.000 0.200 107 D C 0.272 176.714 176.300 0.235 0.000 0.976 107 D CA 1.863 56.014 54.000 0.250 0.000 0.831 107 D CB 0.525 41.441 40.800 0.194 0.000 0.974 107 D HN 0.209 nan 8.370 nan 0.000 0.469 108 I N 0.644 121.347 120.570 0.222 0.000 2.569 108 I HA 0.260 4.435 4.170 0.009 0.000 0.290 108 I C -0.810 175.336 176.117 0.048 0.000 1.088 108 I CA -0.511 60.864 61.300 0.126 0.000 1.047 108 I CB 2.888 40.912 38.000 0.040 0.000 1.237 108 I HN -0.290 nan 8.210 nan 0.000 0.421 109 I N 6.465 127.037 120.570 0.004 0.000 2.404 109 I HA 0.434 4.609 4.170 0.009 0.000 0.293 109 I C -0.719 175.339 176.117 -0.099 0.000 0.992 109 I CA -0.890 60.341 61.300 -0.116 0.000 1.149 109 I CB 1.856 39.765 38.000 -0.152 0.000 1.315 109 I HN 0.120 nan 8.210 nan 0.000 0.446 110 V N 4.846 124.682 119.914 -0.129 0.000 2.384 110 V HA 0.410 4.535 4.120 0.009 0.000 0.287 110 V C 0.336 176.376 176.094 -0.091 0.000 1.020 110 V CA -0.495 61.747 62.300 -0.096 0.000 0.850 110 V CB 1.752 33.505 31.823 -0.116 0.000 0.987 110 V HN 0.870 nan 8.190 nan 0.000 0.436 111 T N 1.248 115.776 114.554 -0.044 0.000 2.944 111 T HA 0.549 4.905 4.350 0.009 0.000 0.284 111 T C 0.573 175.258 174.700 -0.025 0.000 1.010 111 T CA -0.111 61.971 62.100 -0.030 0.000 1.025 111 T CB 1.810 70.694 68.868 0.027 0.000 1.079 111 T HN 0.665 nan 8.240 nan 0.000 0.516 112 V N -1.885 118.020 119.914 -0.015 0.000 3.528 112 V HA 0.442 4.567 4.120 0.009 0.000 0.294 112 V C 0.003 176.092 176.094 -0.009 0.000 1.404 112 V CA 0.193 62.482 62.300 -0.017 0.000 1.065 112 V CB -1.664 30.152 31.823 -0.011 0.000 0.904 112 V HN 1.143 nan 8.190 nan 0.000 0.435 113 E N -1.752 118.449 120.200 0.001 0.000 2.417 113 E HA 0.322 4.678 4.350 0.009 0.000 0.280 113 E C -0.139 176.478 176.600 0.028 0.000 1.112 113 E CA -0.582 55.820 56.400 0.003 0.000 0.863 113 E CB 0.610 30.318 29.700 0.014 0.000 1.346 113 E HN -0.068 nan 8.360 nan 0.000 0.443 114 E N 0.258 120.472 120.200 0.023 0.000 2.051 114 E HA -0.159 4.197 4.350 0.009 0.000 0.192 114 E C 1.730 178.395 176.600 0.109 0.000 0.991 114 E CA 1.352 57.788 56.400 0.060 0.000 0.799 114 E CB 0.008 29.728 29.700 0.033 0.000 0.748 114 E HN 0.358 nan 8.360 nan 0.000 0.449 115 R N 0.199 120.742 120.500 0.071 0.000 2.119 115 R HA -0.171 4.175 4.340 0.009 0.000 0.246 115 R C 2.376 178.715 176.300 0.065 0.000 1.146 115 R CA 1.479 57.619 56.100 0.065 0.000 0.962 115 R CB -0.522 29.809 30.300 0.052 0.000 0.863 115 R HN 0.108 nan 8.270 nan 0.000 0.442 116 V N 0.045 119.998 119.914 0.064 0.000 2.488 116 V HA -0.217 3.909 4.120 0.009 0.000 0.246 116 V C 1.971 178.089 176.094 0.039 0.000 1.046 116 V CA 1.423 63.746 62.300 0.038 0.000 1.053 116 V CB -0.595 31.244 31.823 0.025 0.000 0.679 116 V HN 0.287 nan 8.190 nan 0.000 0.458 117 Y N 1.559 121.824 120.300 -0.058 0.000 2.181 117 Y HA -0.250 4.305 4.550 0.008 0.000 0.288 117 Y C 2.314 178.183 175.900 -0.052 0.000 1.146 117 Y CA 2.035 60.092 58.100 -0.072 0.000 1.164 117 Y CB -0.304 38.126 38.460 -0.050 0.000 0.982 117 Y HN 0.305 nan 8.280 nan 0.000 0.515 118 D N 0.139 120.569 120.400 0.051 0.000 2.149 118 D HA -0.160 4.485 4.640 0.009 0.000 0.198 118 D C 2.037 178.297 176.300 -0.067 0.000 0.990 118 D CA 1.129 55.102 54.000 -0.045 0.000 0.839 118 D CB -0.127 40.698 40.800 0.043 0.000 0.948 118 D HN 0.327 nan 8.370 nan 0.000 0.460 119 L N 0.325 121.530 121.223 -0.029 0.000 2.095 119 L HA -0.057 4.289 4.340 0.009 0.000 0.204 119 L C 2.489 179.361 176.870 0.002 0.000 1.080 119 L CA 0.771 55.612 54.840 0.003 0.000 0.759 119 L CB -0.868 41.202 42.059 0.017 0.000 0.914 119 L HN -0.092 nan 8.230 nan 0.000 0.439 120 V N -1.171 118.686 119.914 -0.096 0.000 2.343 120 V HA -0.257 3.869 4.120 0.009 0.000 0.247 120 V C 2.457 178.519 176.094 -0.054 0.000 1.051 120 V CA 1.457 63.666 62.300 -0.152 0.000 1.036 120 V CB -0.229 31.328 31.823 -0.443 0.000 0.654 120 V HN 0.215 nan 8.190 nan 0.000 0.451 121 V N -0.882 118.915 119.914 -0.194 0.000 2.488 121 V HA -0.225 3.900 4.120 0.009 0.000 0.246 121 V C 2.273 178.309 176.094 -0.097 0.000 1.046 121 V CA 1.897 64.067 62.300 -0.217 0.000 1.053 121 V CB -0.429 31.142 31.823 -0.419 0.000 0.679 121 V HN 0.452 nan 8.190 nan 0.000 0.458 122 M N -0.819 118.746 119.600 -0.059 0.000 2.159 122 M HA -0.182 4.303 4.480 0.009 0.000 0.263 122 M C 2.282 178.601 176.300 0.031 0.000 1.063 122 M CA 1.830 57.123 55.300 -0.013 0.000 1.110 122 M CB -0.674 31.928 32.600 0.004 0.000 1.374 122 M HN 0.466 nan 8.290 nan 0.000 0.411 123 H N 0.673 119.753 119.070 0.017 0.000 2.326 123 H HA -0.083 4.478 4.556 0.008 0.000 0.301 123 H C 1.879 177.242 175.328 0.059 0.000 1.081 123 H CA 1.797 57.878 56.048 0.055 0.000 1.334 123 H CB -0.047 29.788 29.762 0.120 0.000 1.385 123 H HN 0.353 nan 8.280 nan 0.000 0.504 124 M N 0.428 120.064 119.600 0.060 0.000 2.279 124 M HA -0.109 4.377 4.480 0.009 0.000 0.264 124 M C 2.152 178.406 176.300 -0.077 0.000 1.062 124 M CA 1.299 56.587 55.300 -0.018 0.000 1.099 124 M CB -0.078 32.556 32.600 0.056 0.000 1.394 124 M HN 0.281 nan 8.290 nan 0.000 0.426 125 E N 0.039 120.197 120.200 -0.070 0.000 2.204 125 E HA -0.139 4.217 4.350 0.009 0.000 0.194 125 E C 2.055 178.617 176.600 -0.064 0.000 0.989 125 E CA 1.471 57.837 56.400 -0.056 0.000 0.824 125 E CB 0.028 29.698 29.700 -0.050 0.000 0.756 125 E HN 0.535 nan 8.360 nan 0.000 0.477 126 S N -0.269 115.369 115.700 -0.103 0.000 2.527 126 S HA 0.048 4.524 4.470 0.009 0.000 0.222 126 S C 0.936 175.464 174.600 -0.121 0.000 0.985 126 S CA 0.035 58.173 58.200 -0.103 0.000 0.921 126 S CB 0.170 63.303 63.200 -0.111 0.000 0.772 126 S HN -0.022 nan 8.310 nan 0.000 0.529 127 M N 2.543 122.054 119.600 -0.148 0.000 2.113 127 M HA 0.448 4.934 4.480 0.009 0.000 0.352 127 M C -0.248 176.027 176.300 -0.042 0.000 1.170 127 M CA -0.192 55.040 55.300 -0.112 0.000 1.053 127 M CB 0.872 33.393 32.600 -0.133 0.000 1.601 127 M HN 0.161 nan 8.290 nan 0.000 0.459 128 E N 1.966 122.148 120.200 -0.030 0.000 2.384 128 E HA 0.134 4.490 4.350 0.009 0.000 0.266 128 E C -0.629 175.979 176.600 0.013 0.000 1.012 128 E CA 0.293 56.686 56.400 -0.012 0.000 0.901 128 E CB 0.757 30.447 29.700 -0.017 0.000 0.967 128 E HN 0.535 nan 8.360 nan 0.000 0.435 129 S N 2.536 118.251 115.700 0.025 0.000 2.548 129 S HA 0.170 4.646 4.470 0.009 0.000 0.277 129 S C 0.844 175.464 174.600 0.033 0.000 1.315 129 S CA -0.255 57.982 58.200 0.061 0.000 1.050 129 S CB 1.336 64.579 63.200 0.071 0.000 0.918 129 S HN 0.549 nan 8.310 nan 0.000 0.497 130 V N -0.691 119.255 119.914 0.052 0.000 3.090 130 V HA 0.195 4.320 4.120 0.009 0.000 0.237 130 V C 0.635 176.746 176.094 0.029 0.000 1.209 130 V CA 0.322 62.637 62.300 0.026 0.000 1.209 130 V CB -0.200 31.634 31.823 0.017 0.000 0.971 130 V HN 0.710 nan 8.190 nan 0.000 0.477 131 D N 0.266 120.704 120.400 0.063 0.000 2.369 131 D HA 0.095 4.740 4.640 0.009 0.000 0.211 131 D C -0.008 176.337 176.300 0.075 0.000 1.077 131 D CA 0.112 54.150 54.000 0.063 0.000 0.842 131 D CB -0.201 40.647 40.800 0.079 0.000 0.947 131 D HN 0.449 nan 8.370 nan 0.000 0.509 132 N N 2.066 120.809 118.700 0.072 0.000 2.745 132 N HA -0.234 4.512 4.740 0.009 0.000 0.271 132 N C -0.214 175.447 175.510 0.251 0.000 0.960 132 N CA 0.413 53.530 53.050 0.111 0.000 0.833 132 N CB -1.055 37.358 38.487 -0.125 0.000 0.919 132 N HN 0.308 nan 8.380 nan 0.000 0.566 133 R N 0.988 121.647 120.500 0.264 0.000 2.205 133 R HA 0.230 4.575 4.340 0.009 0.000 0.342 133 R C -2.522 173.872 176.300 0.156 0.000 1.058 133 R CA -1.672 54.566 56.100 0.230 0.000 0.904 133 R CB 0.705 31.146 30.300 0.235 0.000 1.089 133 R HN 0.006 nan 8.270 nan 0.000 0.471 134 P HA 0.030 nan 4.420 nan 0.000 0.276 134 P C -1.074 175.930 177.300 -0.492 0.000 1.235 134 P CA -0.225 62.623 63.100 -0.421 0.000 0.772 134 P CB 1.485 33.045 31.700 -0.233 0.000 0.871 135 V N 4.408 123.888 119.914 -0.724 0.000 2.789 135 V HA 0.457 4.582 4.120 0.009 0.000 0.311 135 V C -1.251 174.506 176.094 -0.563 0.000 1.073 135 V CA -0.731 61.260 62.300 -0.515 0.000 0.921 135 V CB 1.683 33.214 31.823 -0.486 0.000 1.009 135 V HN 0.529 nan 8.190 nan 0.000 0.426 136 H N 3.787 122.822 119.070 -0.059 0.000 2.467 136 H HA 0.658 5.219 4.556 0.007 0.000 0.326 136 H C -0.484 174.872 175.328 0.047 0.000 1.094 136 H CA -0.527 55.551 56.048 0.051 0.000 1.253 136 H CB 1.866 31.726 29.762 0.162 0.000 1.439 136 H HN 0.520 nan 8.280 nan 0.000 0.479 137 V N 5.660 125.687 119.914 0.189 0.000 2.370 137 V HA 0.248 4.373 4.120 0.009 0.000 0.283 137 V C -0.340 175.942 176.094 0.313 0.000 1.023 137 V CA -0.582 61.800 62.300 0.136 0.000 0.857 137 V CB 0.861 32.679 31.823 -0.009 0.000 0.985 137 V HN 0.558 nan 8.190 nan 0.000 0.443 138 L N 4.301 125.633 121.223 0.181 0.000 2.333 138 L HA 0.546 4.892 4.340 0.009 0.000 0.280 138 L C -0.224 176.655 176.870 0.014 0.000 1.004 138 L CA -0.512 54.381 54.840 0.088 0.000 0.820 138 L CB 1.851 43.875 42.059 -0.058 0.000 1.247 138 L HN 0.547 nan 8.230 nan 0.000 0.416 139 N N 2.009 120.619 118.700 -0.151 0.000 2.422 139 N HA 0.417 5.162 4.740 0.009 0.000 0.266 139 N C -1.249 174.174 175.510 -0.144 0.000 1.007 139 N CA -0.283 52.642 53.050 -0.208 0.000 0.941 139 N CB 1.373 39.557 38.487 -0.506 0.000 1.115 139 N HN 0.269 nan 8.380 nan 0.000 0.492 140 V N 3.294 123.155 119.914 -0.088 0.000 2.350 140 V HA 0.223 4.348 4.120 0.009 0.000 0.285 140 V C -0.491 175.579 176.094 -0.040 0.000 1.014 140 V CA -0.981 61.289 62.300 -0.050 0.000 0.831 140 V CB 1.133 32.935 31.823 -0.035 0.000 1.000 140 V HN 0.655 nan 8.190 nan 0.000 0.433 141 D N 3.296 123.675 120.400 -0.036 0.000 2.450 141 D HA 0.220 4.865 4.640 0.009 0.000 0.247 141 D C -0.112 176.178 176.300 -0.015 0.000 1.162 141 D CA 0.619 54.602 54.000 -0.027 0.000 0.879 141 D CB 1.906 42.691 40.800 -0.026 0.000 1.163 141 D HN 0.408 nan 8.370 nan 0.000 0.472 142 V N 2.816 122.722 119.914 -0.013 0.000 2.709 142 V HA 0.319 4.445 4.120 0.009 0.000 0.308 142 V C -0.423 175.669 176.094 -0.003 0.000 1.062 142 V CA -0.749 61.545 62.300 -0.009 0.000 0.901 142 V CB 2.075 33.888 31.823 -0.017 0.000 1.003 142 V HN 0.255 nan 8.190 nan 0.000 0.425 143 V N 4.623 124.536 119.914 -0.002 0.000 2.673 143 V HA 0.133 4.259 4.120 0.009 0.000 0.303 143 V C 0.712 176.809 176.094 0.005 0.000 1.046 143 V CA 0.167 62.469 62.300 0.003 0.000 1.126 143 V CB 0.893 32.718 31.823 0.002 0.000 0.934 143 V HN 1.006 nan 8.190 nan 0.000 0.487 144 D N 4.273 124.679 120.400 0.011 0.000 2.600 144 D HA 0.147 4.793 4.640 0.009 0.000 0.226 144 D C -0.030 176.278 176.300 0.014 0.000 1.119 144 D CA -0.017 53.992 54.000 0.015 0.000 1.051 144 D CB -0.560 40.255 40.800 0.024 0.000 1.106 144 D HN 0.850 nan 8.370 nan 0.000 0.491 145 N N -1.239 117.467 118.700 0.010 0.000 2.774 145 N HA 0.473 5.218 4.740 0.009 0.000 0.264 145 N C 0.413 175.930 175.510 0.012 0.000 1.415 145 N CA -0.701 52.356 53.050 0.011 0.000 0.815 145 N CB 0.734 39.225 38.487 0.007 0.000 1.514 145 N HN -0.156 nan 8.380 nan 0.000 0.523 146 A N -0.615 122.215 122.820 0.017 0.000 2.015 146 A HA -0.108 4.218 4.320 0.009 0.000 0.219 146 A C 1.817 179.417 177.584 0.027 0.000 1.163 146 A CA 1.571 53.623 52.037 0.025 0.000 0.646 146 A CB -0.897 18.129 19.000 0.043 0.000 0.806 146 A HN 0.856 nan 8.150 nan 0.000 0.448 147 E N -0.132 120.082 120.200 0.024 0.000 2.016 147 E HA -0.198 4.157 4.350 0.009 0.000 0.190 147 E C 1.555 178.170 176.600 0.026 0.000 0.985 147 E CA 1.212 57.629 56.400 0.030 0.000 0.802 147 E CB -0.179 29.535 29.700 0.023 0.000 0.762 147 E HN 0.486 nan 8.360 nan 0.000 0.448 148 D N -0.186 120.222 120.400 0.014 0.000 2.149 148 D HA -0.155 4.490 4.640 0.009 0.000 0.198 148 D C 1.779 178.075 176.300 -0.007 0.000 0.990 148 D CA 1.465 55.469 54.000 0.007 0.000 0.839 148 D CB -0.135 40.667 40.800 0.003 0.000 0.948 148 D HN 0.334 nan 8.370 nan 0.000 0.460 149 A N 0.311 123.124 122.820 -0.013 0.000 1.892 149 A HA -0.202 4.123 4.320 0.009 0.000 0.218 149 A C 2.068 179.597 177.584 -0.091 0.000 1.188 149 A CA 1.009 53.022 52.037 -0.040 0.000 0.631 149 A CB -0.744 18.240 19.000 -0.026 0.000 0.822 149 A HN 0.261 nan 8.150 nan 0.000 0.447 150 L N -1.532 119.657 121.223 -0.057 0.000 1.989 150 L HA -0.196 4.149 4.340 0.009 0.000 0.211 150 L C 2.646 179.467 176.870 -0.080 0.000 1.071 150 L CA 2.759 57.538 54.840 -0.100 0.000 0.749 150 L CB -1.118 40.979 42.059 0.062 0.000 0.890 150 L HN 0.596 nan 8.230 nan 0.000 0.431 151 M N -0.136 119.509 119.600 0.075 0.000 2.117 151 M HA -0.068 4.417 4.480 0.009 0.000 0.262 151 M C 1.991 178.332 176.300 0.067 0.000 1.065 151 M CA 2.026 57.419 55.300 0.156 0.000 1.114 151 M CB -1.149 31.499 32.600 0.080 0.000 1.361 151 M HN 0.137 nan 8.290 nan 0.000 0.408 152 G N -0.846 107.944 108.800 -0.017 0.000 2.443 152 G HA2 -0.026 3.939 3.960 0.009 0.000 0.219 152 G HA3 -0.026 3.939 3.960 0.009 0.000 0.219 152 G C 1.530 176.362 174.900 -0.113 0.000 1.131 152 G CA 0.853 45.931 45.100 -0.037 0.000 0.775 152 G HN 0.683 nan 8.290 nan 0.000 0.547 153 A N 0.301 122.954 122.820 -0.279 0.000 1.969 153 A HA 0.199 4.525 4.320 0.009 0.000 0.218 153 A C 2.079 179.370 177.584 -0.488 0.000 1.169 153 A CA 0.977 52.714 52.037 -0.500 0.000 0.635 153 A CB -0.436 17.986 19.000 -0.963 0.000 0.810 153 A HN 0.273 nan 8.150 nan 0.000 0.445 154 F N -0.149 119.543 119.950 -0.430 0.000 2.146 154 F HA -0.133 4.399 4.527 0.009 0.000 0.298 154 F C 2.440 178.218 175.800 -0.037 0.000 1.096 154 F CA 1.542 59.438 58.000 -0.174 0.000 1.275 154 F CB -0.501 38.455 39.000 -0.073 0.000 1.008 154 F HN 0.027 nan 8.300 nan 0.000 0.480 155 V N 0.250 120.274 119.914 0.184 0.000 2.295 155 V HA -0.299 3.827 4.120 0.009 0.000 0.246 155 V C 2.307 178.507 176.094 0.177 0.000 1.049 155 V CA 1.775 64.198 62.300 0.204 0.000 1.024 155 V CB -0.623 31.295 31.823 0.159 0.000 0.648 155 V HN 0.273 nan 8.190 nan 0.000 0.447 156 I N 0.049 120.640 120.570 0.036 0.000 2.208 156 I HA -0.254 3.921 4.170 0.009 0.000 0.245 156 I C 2.540 178.596 176.117 -0.102 0.000 1.097 156 I CA 1.938 63.197 61.300 -0.068 0.000 1.363 156 I CB -0.580 37.362 38.000 -0.097 0.000 1.051 156 I HN 0.314 nan 8.210 nan 0.000 0.413 157 T N -0.411 114.123 114.554 -0.033 0.000 2.821 157 T HA -0.201 4.154 4.350 0.009 0.000 0.267 157 T C 1.624 176.344 174.700 0.032 0.000 1.046 157 T CA 1.545 63.641 62.100 -0.007 0.000 1.139 157 T CB -0.305 68.663 68.868 0.167 0.000 0.871 157 T HN 0.364 nan 8.240 nan 0.000 0.454 158 D N 0.996 121.473 120.400 0.129 0.000 2.104 158 D HA -0.108 4.537 4.640 0.009 0.000 0.194 158 D C 2.055 178.396 176.300 0.069 0.000 0.994 158 D CA 1.104 55.218 54.000 0.191 0.000 0.830 158 D CB -0.306 40.681 40.800 0.311 0.000 0.959 158 D HN 0.315 nan 8.370 nan 0.000 0.452 159 M N -0.453 119.050 119.600 -0.161 0.000 2.132 159 M HA -0.147 4.338 4.480 0.009 0.000 0.263 159 M C 1.687 177.761 176.300 -0.378 0.000 1.065 159 M CA 1.099 56.022 55.300 -0.628 0.000 1.122 159 M CB 0.068 32.073 32.600 -0.992 0.000 1.365 159 M HN -0.006 nan 8.290 nan 0.000 0.411 160 I N 0.581 120.950 120.570 -0.335 0.000 2.286 160 I HA -0.217 3.958 4.170 0.009 0.000 0.245 160 I C 2.052 177.992 176.117 -0.295 0.000 1.104 160 I CA 1.287 62.359 61.300 -0.379 0.000 1.397 160 I CB -2.142 35.486 38.000 -0.620 0.000 1.072 160 I HN 0.399 nan 8.210 nan 0.000 0.417 161 N N 1.266 119.847 118.700 -0.198 0.000 2.132 161 N HA -0.262 4.483 4.740 0.009 0.000 0.191 161 N C 1.949 177.515 175.510 0.094 0.000 1.015 161 N CA 1.720 54.852 53.050 0.137 0.000 0.864 161 N CB -0.232 38.395 38.487 0.233 0.000 1.006 161 N HN 0.397 nan 8.380 nan 0.000 0.430 162 M N -0.944 118.667 119.600 0.018 0.000 2.236 162 M HA -0.025 4.461 4.480 0.009 0.000 0.266 162 M C 1.669 177.957 176.300 -0.020 0.000 1.070 162 M CA 1.120 56.431 55.300 0.018 0.000 1.137 162 M CB 0.006 32.626 32.600 0.033 0.000 1.378 162 M HN 0.194 nan 8.290 nan 0.000 0.426 163 M N 0.213 119.766 119.600 -0.079 0.000 2.254 163 M HA -0.030 4.455 4.480 0.009 0.000 0.265 163 M C 2.259 178.551 176.300 -0.013 0.000 1.066 163 M CA 1.339 56.592 55.300 -0.078 0.000 1.123 163 M CB -0.486 32.027 32.600 -0.145 0.000 1.388 163 M HN 0.507 nan 8.290 nan 0.000 0.425 164 A N 0.562 123.404 122.820 0.037 0.000 2.131 164 A HA -0.166 4.159 4.320 0.009 0.000 0.220 164 A C 1.992 179.628 177.584 0.087 0.000 1.158 164 A CA 1.488 53.592 52.037 0.111 0.000 0.665 164 A CB -0.557 18.605 19.000 0.270 0.000 0.795 164 A HN 0.449 nan 8.150 nan 0.000 0.460 165 K N 0.028 120.466 120.400 0.063 0.000 2.365 165 K HA 0.027 4.353 4.320 0.009 0.000 0.199 165 K C 0.891 177.513 176.600 0.036 0.000 1.045 165 K CA 0.455 56.772 56.287 0.050 0.000 0.962 165 K CB -0.005 32.522 32.500 0.045 0.000 0.759 165 K HN 0.361 nan 8.250 nan 0.000 0.469 166 S N 0.357 116.074 115.700 0.028 0.000 2.580 166 S HA 0.053 4.529 4.470 0.009 0.000 0.274 166 S C 0.972 175.591 174.600 0.031 0.000 1.329 166 S CA -0.388 57.825 58.200 0.021 0.000 1.036 166 S CB 0.990 64.192 63.200 0.003 0.000 0.919 166 S HN 0.360 nan 8.310 nan 0.000 0.515 167 T N -0.129 114.442 114.554 0.030 0.000 3.040 167 T HA 0.272 4.627 4.350 0.009 0.000 0.266 167 T C -0.130 174.592 174.700 0.037 0.000 1.005 167 T CA -0.204 61.917 62.100 0.035 0.000 0.906 167 T CB 0.034 68.920 68.868 0.031 0.000 1.082 167 T HN 0.488 nan 8.240 nan 0.000 0.531 168 D N 0.986 121.406 120.400 0.034 0.000 2.613 168 D HA 0.273 4.918 4.640 0.009 0.000 0.312 168 D C 1.081 177.405 176.300 0.039 0.000 1.202 168 D CA -0.548 53.477 54.000 0.041 0.000 0.825 168 D CB 0.185 41.008 40.800 0.038 0.000 1.113 168 D HN 0.091 nan 8.370 nan 0.000 0.502 169 L N 0.965 122.214 121.223 0.044 0.000 2.012 169 L HA -0.148 4.198 4.340 0.009 0.000 0.210 169 L C 0.658 177.542 176.870 0.023 0.000 1.073 169 L CA 1.726 56.578 54.840 0.020 0.000 0.748 169 L CB 0.033 42.118 42.059 0.043 0.000 0.891 169 L HN 0.249 nan 8.230 nan 0.000 0.431 170 D N -0.226 120.244 120.400 0.117 0.000 2.263 170 D HA -0.154 4.491 4.640 0.009 0.000 0.208 170 D C 1.664 178.029 176.300 0.108 0.000 0.971 170 D CA 0.910 55.020 54.000 0.182 0.000 0.867 170 D CB -0.168 40.757 40.800 0.208 0.000 0.929 170 D HN 0.397 nan 8.370 nan 0.000 0.492 171 N N 0.256 118.996 118.700 0.067 0.000 2.409 171 N HA -0.059 4.686 4.740 0.009 0.000 0.174 171 N C 0.772 176.298 175.510 0.026 0.000 1.037 171 N CA 0.735 53.816 53.050 0.052 0.000 0.898 171 N CB 0.319 38.834 38.487 0.046 0.000 1.010 171 N HN 0.229 nan 8.380 nan 0.000 0.445 172 D N -0.785 119.618 120.400 0.005 0.000 2.433 172 D HA 0.086 4.731 4.640 0.009 0.000 0.211 172 D C 1.393 177.663 176.300 -0.049 0.000 1.114 172 D CA -0.172 53.821 54.000 -0.011 0.000 0.837 172 D CB -0.188 40.612 40.800 -0.000 0.000 0.984 172 D HN 0.124 nan 8.370 nan 0.000 0.505 173 I N 0.920 121.433 120.570 -0.095 0.000 2.233 173 I HA -0.227 3.948 4.170 0.009 0.000 0.243 173 I C 0.700 176.713 176.117 -0.173 0.000 1.093 173 I CA 1.509 62.692 61.300 -0.196 0.000 1.380 173 I CB 0.023 37.781 38.000 -0.402 0.000 1.067 173 I HN -0.132 nan 8.210 nan 0.000 0.413 174 D N 0.838 121.183 120.400 -0.092 0.000 2.172 174 D HA -0.279 4.367 4.640 0.009 0.000 0.196 174 D C 1.870 178.152 176.300 -0.031 0.000 0.999 174 D CA 1.553 55.531 54.000 -0.036 0.000 0.856 174 D CB -0.220 40.602 40.800 0.036 0.000 0.934 174 D HN 0.515 nan 8.370 nan 0.000 0.453 175 E N 0.145 120.330 120.200 -0.024 0.000 2.107 175 E HA -0.039 4.317 4.350 0.009 0.000 0.191 175 E C 2.127 178.719 176.600 -0.013 0.000 0.982 175 E CA 0.426 56.820 56.400 -0.010 0.000 0.809 175 E CB -0.120 29.579 29.700 -0.002 0.000 0.756 175 E HN 0.284 nan 8.360 nan 0.000 0.459 176 L N 0.688 121.889 121.223 -0.036 0.000 2.141 176 L HA -0.153 4.193 4.340 0.009 0.000 0.209 176 L C 2.348 179.217 176.870 -0.002 0.000 1.094 176 L CA 0.837 55.663 54.840 -0.023 0.000 0.763 176 L CB -0.328 41.691 42.059 -0.066 0.000 0.908 176 L HN 0.139 nan 8.230 nan 0.000 0.437 177 I N -0.474 120.062 120.570 -0.058 0.000 2.142 177 I HA -0.330 3.846 4.170 0.009 0.000 0.240 177 I C 2.672 178.826 176.117 0.061 0.000 1.078 177 I CA 1.418 62.701 61.300 -0.029 0.000 1.343 177 I CB -0.267 37.669 38.000 -0.107 0.000 1.046 177 I HN 0.303 nan 8.210 nan 0.000 0.405 178 Q N 0.539 120.356 119.800 0.028 0.000 2.112 178 Q HA -0.262 4.083 4.340 0.009 0.000 0.206 178 Q C 1.981 178.009 176.000 0.046 0.000 0.987 178 Q CA 1.898 57.721 55.803 0.034 0.000 0.858 178 Q CB -0.274 28.475 28.738 0.018 0.000 0.905 178 Q HN 0.592 nan 8.270 nan 0.000 0.420 179 E N -0.249 119.985 120.200 0.057 0.000 2.268 179 E HA -0.156 4.199 4.350 0.009 0.000 0.195 179 E C 1.592 178.233 176.600 0.068 0.000 0.995 179 E CA 0.631 57.060 56.400 0.048 0.000 0.836 179 E CB -0.138 29.589 29.700 0.045 0.000 0.763 179 E HN 0.339 nan 8.360 nan 0.000 0.491 180 F N 2.213 122.138 119.950 -0.041 0.000 2.219 180 F HA 0.010 4.543 4.527 0.010 0.000 0.294 180 F C 2.066 177.841 175.800 -0.042 0.000 1.086 180 F CA 0.987 58.961 58.000 -0.043 0.000 1.330 180 F CB 0.264 39.230 39.000 -0.056 0.000 1.047 180 F HN -0.165 nan 8.300 nan 0.000 0.495 181 E N 0.227 120.477 120.200 0.083 0.000 2.077 181 E HA -0.224 4.131 4.350 0.009 0.000 0.193 181 E C 2.005 178.551 176.600 -0.090 0.000 0.989 181 E CA 1.643 58.042 56.400 -0.001 0.000 0.800 181 E CB -0.165 29.560 29.700 0.040 0.000 0.746 181 E HN 0.567 nan 8.360 nan 0.000 0.452 182 E N 0.484 120.643 120.200 -0.069 0.000 2.031 182 E HA -0.181 4.174 4.350 0.009 0.000 0.193 182 E C 2.234 178.759 176.600 -0.125 0.000 0.994 182 E CA 0.713 57.066 56.400 -0.078 0.000 0.800 182 E CB -0.045 29.628 29.700 -0.044 0.000 0.752 182 E HN 0.071 nan 8.360 nan 0.000 0.447 183 R N 0.427 120.822 120.500 -0.175 0.000 2.073 183 R HA -0.057 4.288 4.340 0.009 0.000 0.234 183 R C 2.189 178.330 176.300 -0.264 0.000 1.134 183 R CA 1.110 57.087 56.100 -0.205 0.000 0.952 183 R CB 0.084 30.241 30.300 -0.237 0.000 0.850 183 R HN 0.033 nan 8.270 nan 0.000 0.433 184 R N 0.331 120.581 120.500 -0.417 0.000 2.210 184 R HA 0.051 4.397 4.340 0.009 0.000 0.203 184 R C 0.309 176.472 176.300 -0.227 0.000 1.010 184 R CA 0.174 56.036 56.100 -0.396 0.000 1.008 184 R CB 0.067 29.962 30.300 -0.676 0.000 0.923 184 R HN 0.094 nan 8.270 nan 0.000 0.469 185 K N 0.569 120.863 120.400 -0.177 0.000 3.239 185 K HA -0.181 4.144 4.320 0.009 0.000 0.270 185 K C -0.678 175.877 176.600 -0.075 0.000 1.083 185 K CA 0.610 56.834 56.287 -0.104 0.000 0.782 185 K CB -0.748 31.700 32.500 -0.087 0.000 1.290 185 K HN 0.171 nan 8.250 nan 0.000 0.474 186 R N -0.889 119.573 120.500 -0.063 0.000 2.799 186 R HA 0.580 4.925 4.340 0.009 0.000 0.270 186 R C -0.787 175.510 176.300 -0.005 0.000 1.010 186 R CA -1.162 54.923 56.100 -0.024 0.000 0.916 186 R CB 1.916 32.218 30.300 0.003 0.000 1.228 186 R HN -0.056 nan 8.270 nan 0.000 0.469 187 V N 2.917 122.826 119.914 -0.009 0.000 2.481 187 V HA 0.362 4.487 4.120 0.009 0.000 0.286 187 V C -0.197 175.885 176.094 -0.019 0.000 1.042 187 V CA -0.551 61.741 62.300 -0.014 0.000 0.928 187 V CB 1.518 33.321 31.823 -0.032 0.000 0.986 187 V HN 0.483 nan 8.190 nan 0.000 0.462 188 I N 5.801 126.362 120.570 -0.015 0.000 2.428 188 I HA 0.348 4.524 4.170 0.009 0.000 0.279 188 I C 0.072 176.140 176.117 -0.081 0.000 1.040 188 I CA -0.517 60.752 61.300 -0.051 0.000 1.171 188 I CB 1.040 39.020 38.000 -0.033 0.000 1.312 188 I HN 0.441 nan 8.210 nan 0.000 0.470 189 L N 5.535 126.646 121.223 -0.185 0.000 2.514 189 L HA 0.068 4.414 4.340 0.009 0.000 0.280 189 L C 0.014 176.853 176.870 -0.053 0.000 1.223 189 L CA 0.490 55.191 54.840 -0.230 0.000 0.864 189 L CB -0.052 41.588 42.059 -0.698 0.000 1.118 189 L HN 0.498 nan 8.230 nan 0.000 0.494 190 H N 1.569 120.651 119.070 0.020 0.000 2.840 190 H HA 0.510 5.071 4.556 0.008 0.000 0.340 190 H C -1.302 174.136 175.328 0.183 0.000 1.004 190 H CA -0.579 55.541 56.048 0.119 0.000 1.288 190 H CB 1.655 31.445 29.762 0.047 0.000 1.607 190 H HN 0.536 nan 8.280 nan 0.000 0.522 191 S N 3.243 118.935 115.700 -0.013 0.000 2.542 191 S HA 0.553 5.028 4.470 0.009 0.000 0.293 191 S C -0.977 173.397 174.600 -0.376 0.000 1.089 191 S CA -0.730 57.329 58.200 -0.235 0.000 0.961 191 S CB 1.663 64.772 63.200 -0.152 0.000 1.062 191 S HN 0.501 nan 8.310 nan 0.000 0.483 192 V N 2.154 121.831 119.914 -0.396 0.000 2.378 192 V HA 0.640 4.765 4.120 0.009 0.000 0.288 192 V C -0.574 175.210 176.094 -0.516 0.000 1.016 192 V CA -0.747 61.273 62.300 -0.467 0.000 0.840 192 V CB 0.495 32.099 31.823 -0.365 0.000 0.994 192 V HN 0.595 nan 8.190 nan 0.000 0.431 193 L N 3.433 124.262 121.223 -0.657 0.000 2.343 193 L HA 0.766 5.111 4.340 0.009 0.000 0.264 193 L C -0.858 175.354 176.870 -1.096 0.000 1.050 193 L CA -0.645 53.826 54.840 -0.616 0.000 0.956 193 L CB 1.651 43.498 42.059 -0.354 0.000 1.576 193 L HN 0.574 nan 8.230 nan 0.000 0.521 194 F N -0.892 118.900 119.950 -0.263 0.000 2.630 194 F HA 0.464 4.995 4.527 0.007 0.000 0.325 194 F C -0.171 175.552 175.800 -0.128 0.000 1.184 194 F CA -0.686 57.198 58.000 -0.193 0.000 1.011 194 F CB 1.181 40.120 39.000 -0.102 0.000 1.268 194 F HN 0.090 nan 8.300 nan 0.000 0.480 195 Y N 0.000 120.371 120.300 0.119 0.000 2.660 195 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 195 Y CA 0.000 58.138 58.100 0.063 0.000 1.940 195 Y CB 0.000 38.478 38.460 0.031 0.000 1.050 195 Y HN 0.000 nan 8.280 nan 0.000 0.758